pax_global_header00006660000000000000000000000064142020774740014521gustar00rootroot0000000000000052 comment=449eca44f77b4e80828eb9606a34b5fb09cae7f0 phonopy-2.13.1/000077500000000000000000000000001420207747400133015ustar00rootroot00000000000000phonopy-2.13.1/.github/000077500000000000000000000000001420207747400146415ustar00rootroot00000000000000phonopy-2.13.1/.github/workflows/000077500000000000000000000000001420207747400166765ustar00rootroot00000000000000phonopy-2.13.1/.github/workflows/phonopy-pytest-conda.yml000066400000000000000000000022461420207747400235310ustar00rootroot00000000000000name: phonopy using conda on: [push] jobs: build-linux: runs-on: ubuntu-latest strategy: matrix: python-version: [3.7, 3.8, 3.9] steps: - uses: actions/checkout@v2 - name: Set up Python ${{ matrix.python-version }} uses: actions/setup-python@v2 with: python-version: ${{ matrix.python-version }} - name: Add conda to system path run: | # $CONDA is an environment variable pointing to the root of the miniconda directory echo $CONDA/bin >> $GITHUB_PATH - name: Install dependencies run: | conda install --yes -c conda-forge python=${{ matrix.python-version }} conda install --yes -c conda-forge gcc_linux-64 gxx_linux-64 matplotlib-base pyyaml scipy numpy spglib h5py pip pytest codecov pytest-cov pytest - name: Install cp2k-input-tools run: | pip install cp2k-input-tools - name: Setup phonopy run: | python setup.py build pip install -e . - name: Test with pytest run: | pytest --cov=./ --cov-report=xml - name: Upload coverage to Codecov uses: codecov/codecov-action@v1 with: verbose: true phonopy-2.13.1/.github/workflows/publish-to-test-pypi.yml000066400000000000000000000021321420207747400234410ustar00rootroot00000000000000name: publish PyPI and TestPyPI on: push: branches: - master - rc jobs: build-linux: runs-on: ubuntu-latest strategy: matrix: python-version: [3.9, ] steps: - uses: actions/checkout@v2 - name: Set up Python ${{ matrix.python-version }} uses: actions/setup-python@v2 with: python-version: ${{ matrix.python-version }} - name: Make sdist run: | ./get_nanoversion.sh cat __nanoversion__.txt pip install numpy python setup.py sdist - name: Publish package to TestPyPI if: github.event_name == 'push' && startsWith(github.ref, 'refs/heads/rc') uses: pypa/gh-action-pypi-publish@release/v1 with: user: __token__ password: ${{ secrets.TEST_PYPI_API_TOKEN }} repository_url: https://test.pypi.org/legacy/ - name: Publish package to PyPI if: github.event_name == 'push' && startsWith(github.ref, 'refs/heads/master') uses: pypa/gh-action-pypi-publish@release/v1 with: user: __token__ password: ${{ secrets.PYPI_API_TOKEN }} phonopy-2.13.1/.gitignore000066400000000000000000000006251420207747400152740ustar00rootroot00000000000000# Vim swap *.swp *.py[cod] *~ MANIFEST # C extensions *.so # Packages *.egg *.egg-info dist build eggs parts bin var sdist develop-eggs .installed.cfg lib lib64 # Installer logs pip-log.txt # Unit test / coverage reports .coverage .tox nosetests.xml # Translations *.mo # Mr Developer .mr.developer.cfg .project .pydevproject # Doc .buildinfo .doctrees _build # VSCode .vscode # sphinx _sources phonopy-2.13.1/.pre-commit-config.yaml000066400000000000000000000021341420207747400175620ustar00rootroot00000000000000# See https://pre-commit.com for more informatio # See https://pre-commit.com/hooks.html for more hooks repos: - repo: https://github.com/pre-commit/pre-commit-hooks rev: v4.1.0 hooks: - id: trailing-whitespace - id: end-of-file-fixer - id: check-yaml exclude: ^conda/ - id: check-added-large-files - repo: https://github.com/pycqa/flake8 rev: 4.0.1 hooks: - id: flake8 exclude: | (?x)^( test/phonon/test_irreps.py| test/qha/test_electron.py| phonopy/interface/cp2k.py )$ args: - "--max-line-length=88" - "--ignore=E203,W503" - id: flake8 files: | (?x)^( test/phonon/test_irreps.py| test/qha/test_electron.py| phonopy/interface/cp2k.py )$ args: - "--max-line-length=88" - "--ignore=E203,W503,E501" - repo: https://github.com/psf/black rev: 21.12b0 hooks: - id: black args: - --line-length=88 - repo: https://github.com/pycqa/pydocstyle rev: 6.1.1 hooks: - id: pydocstyle - repo: https://github.com/pycqa/isort rev: 5.10.1 hooks: - id: isort name: isort (python) phonopy-2.13.1/CMakeLists.txt000066400000000000000000000034421420207747400160440ustar00rootroot00000000000000cmake_minimum_required(VERSION 3.0) cmake_policy(SET CMP0007 NEW) project(phonopy C) set(CMAKE_MACOSX_RPATH 1) set(CMAKE_C_FLAGS_RELEASE "-Wall -O2") set(CMAKE_C_FLAGS_DEBUG "-g -DTHMWARNING -DMATWARNING -DKPTWARNING") if(NOT CMAKE_BUILD_TYPE) set(CMAKE_BUILD_TYPE Release) endif(NOT CMAKE_BUILD_TYPE) message(STATUS "Build type: ${CMAKE_BUILD_TYPE}") include(GNUInstallDirs) set(CMAKE_POSITION_INDEPENDENT_CODE ON) # Version numbers file(READ ${PROJECT_SOURCE_DIR}/phonopy/version.py version_file) string(REGEX MATCH "__version__.*([0-9]+)[.]([0-9]+)[.]([0-9]+)" phonopy_version ${version_file}) set(phonopy_major_version ${CMAKE_MATCH_1}) set(phonopy_minor_version ${CMAKE_MATCH_2}) set(phonopy_micro_version ${CMAKE_MATCH_3}) set(serial "${phonopy_major_version}.${phonopy_minor_version}.${phonopy_micro_version}") set(soserial "1") # Source code include_directories("${PROJECT_SOURCE_DIR}/c") set(SOURCES ${PROJECT_SOURCE_DIR}/c/derivative_dynmat.c ${PROJECT_SOURCE_DIR}/c/dynmat.c ${PROJECT_SOURCE_DIR}/c/phonopy.c ${PROJECT_SOURCE_DIR}/c/rgrid.c ${PROJECT_SOURCE_DIR}/c/tetrahedron_method.c) # Shared library add_library(phpy SHARED ${SOURCES}) if(NOT MSVC) target_link_libraries(phpy m) endif() set_property(TARGET phpy PROPERTY VERSION ${serial}) set_property(TARGET phpy PROPERTY SOVERSION ${soserial}) install(TARGETS phpy LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}) # Static link library add_library(phpy_static STATIC ${SOURCES}) set_property(TARGET phpy_static PROPERTY VERSION ${serial}) set_property(TARGET phpy_static PROPERTY SOVERSION ${soserial}) set_property(TARGET phpy_static PROPERTY OUTPUT_NAME phpy) install(TARGETS phpy_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) # Header file install(FILES ${PROJECT_SOURCE_DIR}/c/phonopy.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) phonopy-2.13.1/LICENSE000066400000000000000000000026751420207747400143200ustar00rootroot00000000000000Copyright (c) 2014, Atsushi Togo All rights reserved. Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: * Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. * Neither the name of the phonopy project nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. phonopy-2.13.1/MANIFEST.in000066400000000000000000000001701420207747400150350ustar00rootroot00000000000000graft c graft example include __nanoversion__.txt include LICENSE recursive-include test * recursive-exclude test *.pyc phonopy-2.13.1/README.md000066400000000000000000000043611420207747400145640ustar00rootroot00000000000000[![Version Badge](https://anaconda.org/conda-forge/phonopy/badges/version.svg)](https://anaconda.org/conda-forge/phonopy) [![Downloads Badge](https://anaconda.org/conda-forge/phonopy/badges/downloads.svg)](https://anaconda.org/conda-forge/phonopy) [![PyPI](https://img.shields.io/pypi/dm/phonopy.svg?maxAge=2592000)](https://pypi.python.org/pypi/phonopy) [![codecov](https://codecov.io/gh/phonopy/phonopy/branch/develop/graph/badge.svg)](https://codecov.io/gh/phonopy/phonopy) # Phonopy Phonon code. Phonopy user documentation is found at http://phonopy.github.io/phonopy/ ## Mailing list for questions Usual phonopy questions should be sent to phonopy mailing list (https://sourceforge.net/p/phonopy/mailman/). ## Development The development of phonopy is managed on the `develop` branch of github phonopy repository. - Github issues is the place to discuss about phonopy issues. - Github pull request is the place to request merging source code. - Python 3.7 will be the minimum requirement soon. - Formatting is written in `pyproject.toml`. - Not strictly, but VSCode's `settings.json` may be written like ```json "python.linting.flake8Enabled": true, "python.linting.flake8Args": ["--max-line-length=88", "--ignore=E203,W503"], "python.linting.enabled": true, "python.linting.pylintEnabled": false, "python.linting.mypyEnabled": true, "python.linting.pycodestyleEnabled": false, "python.linting.pydocstyleEnabled": true, "python.formatting.provider": "black", "python.formatting.blackArgs": ["--line-length=88"], "python.sortImports.args": ["--profile", "black"], "[python]": { "editor.codeActionsOnSave": { "source.organizeImports": true }, } ``` - Use of pre-commit (https://pre-commit.com/) is encouraged. - Installed by `pip install pre-commit`, `conda install pre_commit` or see https://pre-commit.com/#install. - pre-commit hook is installed by `pre-commit install`. - pre-commit hook is run by `pre-commit run --all-files`. ## Documentation Phonopy user documentation is written using python sphinx. The source files are stored in `doc` directory. Please see how to write the documentation at `doc/README.md`. ## How to run tests You need pytest. At home directory of phonopy after setup, ```bash % pytest ``` phonopy-2.13.1/build-wheels.sh000077500000000000000000000016601420207747400162270ustar00rootroot00000000000000#!/bin/bash set -e -u -x function repair_wheel { wheel="$1" if ! auditwheel show "$wheel"; then echo "Skipping non-platform wheel $wheel" else auditwheel repair "$wheel" --plat "$PLAT" -w /io/wheelhouse/ fi } yum install -y hdf5 freetype freetype-devel pkgconfig libpng-devel for PYBIN in /opt/python/*/bin; do if [[ $PYBIN == *"36"* ]] || [[ $PYBIN == *"37"* ]] || [[ $PYBIN == *"38"* ]] || [[ $PYBIN == *"39"* ]]; then "${PYBIN}/pip" install -r /io/dev-requirements.txt "${PYBIN}/pip" wheel /io/ -w wheelhouse/ fi done # Bundle external shared libraries into the wheels for whl in wheelhouse/phonopy*.whl; do repair_wheel "$whl" done # Install packages and test # for PYBIN in /opt/python/*/bin/; do # if [[ $PYBIN == *"36"* ]] || [[ $PYBIN == *"37"* ]] || [[ $PYBIN == *"38"* ]]; then # "${PYBIN}/pip" install phonopy --no-index -f /io/wheelhouse # fi # done phonopy-2.13.1/c/000077500000000000000000000000001420207747400135235ustar00rootroot00000000000000phonopy-2.13.1/c/_phonopy.c000066400000000000000000001041531420207747400155260ustar00rootroot00000000000000/* Copyright (C) 2011 Atsushi Togo */ /* All rights reserved. */ /* This file is part of phonopy. */ /* Redistribution and use in source and binary forms, with or without */ /* modification, are permitted provided that the following conditions */ /* are met: */ /* * Redistributions of source code must retain the above copyright */ /* notice, this list of conditions and the following disclaimer. */ /* * Redistributions in binary form must reproduce the above copyright */ /* notice, this list of conditions and the following disclaimer in */ /* the documentation and/or other materials provided with the */ /* distribution. */ /* * Neither the name of the phonopy project nor the names of its */ /* contributors may be used to endorse or promote products derived */ /* from this software without specific prior written permission. */ /* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */ /* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */ /* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */ /* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */ /* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */ /* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */ /* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */ /* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */ /* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */ /* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */ /* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */ /* POSSIBILITY OF SUCH DAMAGE. */ #include #include #include #include #include #include #include "phonopy.h" /* PHPYCONST is defined in dynmat.h */ /* Build dynamical matrix */ static PyObject* py_transform_dynmat_to_fc(PyObject* self, PyObject* args); static PyObject* py_perm_trans_symmetrize_fc(PyObject* self, PyObject* args); static PyObject* py_perm_trans_symmetrize_compact_fc(PyObject* self, PyObject* args); static PyObject* py_transpose_compact_fc(PyObject* self, PyObject* args); static PyObject* py_get_dynamical_matrix(PyObject* self, PyObject* args); static PyObject* py_get_nac_dynamical_matrix(PyObject* self, PyObject* args); static PyObject* py_get_recip_dipole_dipole(PyObject* self, PyObject* args); static PyObject* py_get_recip_dipole_dipole_q0(PyObject* self, PyObject* args); static PyObject* py_get_derivative_dynmat(PyObject* self, PyObject* args); static PyObject* py_get_thermal_properties(PyObject* self, PyObject* args); static PyObject* py_distribute_fc2(PyObject* self, PyObject* args); static PyObject* py_compute_permutation(PyObject* self, PyObject* args); static PyObject* py_gsv_set_smallest_vectors_sparse(PyObject* self, PyObject* args); static PyObject* py_gsv_set_smallest_vectors_dense(PyObject* self, PyObject* args); static PyObject* py_thm_relative_grid_address(PyObject* self, PyObject* args); static PyObject* py_thm_all_relative_grid_address(PyObject* self, PyObject* args); static PyObject* py_thm_integration_weight(PyObject* self, PyObject* args); static PyObject* py_thm_integration_weight_at_omegas(PyObject* self, PyObject* args); static PyObject* py_get_tetrahedra_frequenies(PyObject* self, PyObject* args); static PyObject* py_tetrahedron_method_dos(PyObject* self, PyObject* args); struct module_state { PyObject* error; }; #if PY_MAJOR_VERSION >= 3 #define GETSTATE(m) ((struct module_state*)PyModule_GetState(m)) #else #define GETSTATE(m) (&_state) static struct module_state _state; #endif static PyObject* error_out(PyObject* m) { struct module_state* st = GETSTATE(m); PyErr_SetString(st->error, "something bad happened"); return NULL; } static PyMethodDef _phonopy_methods[] = { {"error_out", (PyCFunction)error_out, METH_NOARGS, NULL}, {"transform_dynmat_to_fc", py_transform_dynmat_to_fc, METH_VARARGS, "Transform a set of dynmat to force constants"}, {"perm_trans_symmetrize_fc", py_perm_trans_symmetrize_fc, METH_VARARGS, "Enforce permutation and translational symmetry of force constants"}, {"perm_trans_symmetrize_compact_fc", py_perm_trans_symmetrize_compact_fc, METH_VARARGS, "Enforce permutation and translational symmetry of compact force " "constants"}, {"transpose_compact_fc", py_transpose_compact_fc, METH_VARARGS, "Transpose compact force constants"}, {"dynamical_matrix", py_get_dynamical_matrix, METH_VARARGS, "Dynamical matrix"}, {"nac_dynamical_matrix", py_get_nac_dynamical_matrix, METH_VARARGS, "NAC dynamical matrix"}, {"recip_dipole_dipole", py_get_recip_dipole_dipole, METH_VARARGS, "Reciprocal part of dipole-dipole interaction"}, {"recip_dipole_dipole_q0", py_get_recip_dipole_dipole_q0, METH_VARARGS, "q=0 terms of reciprocal part of dipole-dipole interaction"}, {"derivative_dynmat", py_get_derivative_dynmat, METH_VARARGS, "Q derivative of dynamical matrix"}, {"thermal_properties", py_get_thermal_properties, METH_VARARGS, "Thermal properties"}, {"distribute_fc2", py_distribute_fc2, METH_VARARGS, "Distribute force constants for all atoms in atom_list using precomputed " "symmetry mappings."}, {"compute_permutation", py_compute_permutation, METH_VARARGS, "Compute indices of original points in a set of rotated points."}, {"gsv_set_smallest_vectors_sparse", py_gsv_set_smallest_vectors_sparse, METH_VARARGS, "Set shortest vectors in sparse array."}, {"gsv_set_smallest_vectors_dense", py_gsv_set_smallest_vectors_dense, METH_VARARGS, "Set shortest vectors in dense array."}, {"tetrahedra_relative_grid_address", py_thm_relative_grid_address, METH_VARARGS, "Relative grid addresses of vertices of 24 tetrahedra"}, {"all_tetrahedra_relative_grid_address", py_thm_all_relative_grid_address, METH_VARARGS, "4 (all) sets of relative grid addresses of vertices of 24 tetrahedra"}, {"tetrahedra_integration_weight", py_thm_integration_weight, METH_VARARGS, "Integration weight for tetrahedron method"}, {"tetrahedra_integration_weight_at_omegas", py_thm_integration_weight_at_omegas, METH_VARARGS, "Integration weight for tetrahedron method at omegas"}, {"tetrahedra_frequencies", py_get_tetrahedra_frequenies, METH_VARARGS, "Run tetrahedron method"}, {"tetrahedron_method_dos", py_tetrahedron_method_dos, METH_VARARGS, "Run tetrahedron method"}, {NULL, NULL, 0, NULL}}; #if PY_MAJOR_VERSION >= 3 static int _phonopy_traverse(PyObject* m, visitproc visit, void* arg) { Py_VISIT(GETSTATE(m)->error); return 0; } static int _phonopy_clear(PyObject* m) { Py_CLEAR(GETSTATE(m)->error); return 0; } static struct PyModuleDef moduledef = { PyModuleDef_HEAD_INIT, "_phonopy", NULL, sizeof(struct module_state), _phonopy_methods, NULL, _phonopy_traverse, _phonopy_clear, NULL}; #define INITERROR return NULL PyObject* PyInit__phonopy(void) #else #define INITERROR return void init_phonopy(void) #endif { #if PY_MAJOR_VERSION >= 3 PyObject* module = PyModule_Create(&moduledef); #else PyObject* module = Py_InitModule("_phonopy", _phonopy_methods); #endif struct module_state* st; if (module == NULL) INITERROR; st = GETSTATE(module); st->error = PyErr_NewException("_phonopy.Error", NULL, NULL); if (st->error == NULL) { Py_DECREF(module); INITERROR; } #if PY_MAJOR_VERSION >= 3 return module; #endif } static PyObject* py_transform_dynmat_to_fc(PyObject* self, PyObject* args) { PyArrayObject* py_force_constants; PyArrayObject* py_dynamical_matrices; PyArrayObject* py_commensurate_points; PyArrayObject* py_svecs; PyArrayObject* py_multi; PyArrayObject* py_masses; PyArrayObject* py_s2pp_map; PyArrayObject* py_fc_index_map; double* fc; double* dm; double(*comm_points)[3]; double(*svecs)[3]; double* masses; long(*multi)[2]; long* s2pp_map; long* fc_index_map; long num_patom; long num_satom; if (!PyArg_ParseTuple(args, "OOOOOOOO", &py_force_constants, &py_dynamical_matrices, &py_commensurate_points, &py_svecs, &py_multi, &py_masses, &py_s2pp_map, &py_fc_index_map)) { return NULL; } fc = (double*)PyArray_DATA(py_force_constants); dm = (double*)PyArray_DATA(py_dynamical_matrices); comm_points = (double(*)[3])PyArray_DATA(py_commensurate_points); svecs = (double(*)[3])PyArray_DATA(py_svecs); masses = (double*)PyArray_DATA(py_masses); multi = (long(*)[2])PyArray_DATA(py_multi); s2pp_map = (long*)PyArray_DATA(py_s2pp_map); fc_index_map = (long*)PyArray_DATA(py_fc_index_map); num_patom = PyArray_DIMS(py_multi)[1]; num_satom = PyArray_DIMS(py_multi)[0]; phpy_transform_dynmat_to_fc(fc, dm, comm_points, svecs, multi, masses, s2pp_map, fc_index_map, num_patom, num_satom); Py_RETURN_NONE; } static PyObject* py_compute_permutation(PyObject* self, PyObject* args) { PyArrayObject* permutation; PyArrayObject* lattice; PyArrayObject* positions; PyArrayObject* permuted_positions; double symprec; int* rot_atoms; double(*lat)[3]; double(*pos)[3]; double(*rot_pos)[3]; int num_pos; int is_found; if (!PyArg_ParseTuple(args, "OOOOd", &permutation, &lattice, &positions, &permuted_positions, &symprec)) { return NULL; } rot_atoms = (int*)PyArray_DATA(permutation); lat = (double(*)[3])PyArray_DATA(lattice); pos = (double(*)[3])PyArray_DATA(positions); rot_pos = (double(*)[3])PyArray_DATA(permuted_positions); num_pos = PyArray_DIMS(positions)[0]; is_found = phpy_compute_permutation(rot_atoms, lat, pos, rot_pos, num_pos, symprec); if (is_found) { Py_RETURN_TRUE; } else { Py_RETURN_FALSE; } } static PyObject* py_gsv_set_smallest_vectors_sparse(PyObject* self, PyObject* args) { PyArrayObject* py_smallest_vectors; PyArrayObject* py_multiplicity; PyArrayObject* py_pos_to; PyArrayObject* py_pos_from; PyArrayObject* py_lattice_points; PyArrayObject* py_reduced_basis; PyArrayObject* py_trans_mat; double symprec; double(*smallest_vectors)[27][3]; int* multiplicity; double(*pos_to)[3]; double(*pos_from)[3]; int(*lattice_points)[3]; double(*reduced_basis)[3]; int(*trans_mat)[3]; int num_pos_to, num_pos_from, num_lattice_points; if (!PyArg_ParseTuple(args, "OOOOOOOd", &py_smallest_vectors, &py_multiplicity, &py_pos_to, &py_pos_from, &py_lattice_points, &py_reduced_basis, &py_trans_mat, &symprec)) { return NULL; } smallest_vectors = (double(*)[27][3])PyArray_DATA(py_smallest_vectors); multiplicity = (int*)PyArray_DATA(py_multiplicity); pos_to = (double(*)[3])PyArray_DATA(py_pos_to); pos_from = (double(*)[3])PyArray_DATA(py_pos_from); num_pos_to = PyArray_DIMS(py_pos_to)[0]; num_pos_from = PyArray_DIMS(py_pos_from)[0]; lattice_points = (int(*)[3])PyArray_DATA(py_lattice_points); num_lattice_points = PyArray_DIMS(py_lattice_points)[0]; reduced_basis = (double(*)[3])PyArray_DATA(py_reduced_basis); trans_mat = (int(*)[3])PyArray_DATA(py_trans_mat); phpy_set_smallest_vectors_sparse(smallest_vectors, multiplicity, pos_to, num_pos_to, pos_from, num_pos_from, lattice_points, num_lattice_points, reduced_basis, trans_mat, symprec); Py_RETURN_NONE; } static PyObject* py_gsv_set_smallest_vectors_dense(PyObject* self, PyObject* args) { PyArrayObject* py_smallest_vectors; PyArrayObject* py_multiplicity; PyArrayObject* py_pos_to; PyArrayObject* py_pos_from; PyArrayObject* py_lattice_points; PyArrayObject* py_reduced_basis; PyArrayObject* py_trans_mat; long initialize; double symprec; double(*smallest_vectors)[3]; long(*multiplicity)[2]; double(*pos_to)[3]; double(*pos_from)[3]; long(*lattice_points)[3]; double(*reduced_basis)[3]; long(*trans_mat)[3]; long num_pos_to, num_pos_from, num_lattice_points; if (!PyArg_ParseTuple(args, "OOOOOOOld", &py_smallest_vectors, &py_multiplicity, &py_pos_to, &py_pos_from, &py_lattice_points, &py_reduced_basis, &py_trans_mat, &initialize, &symprec)) { return NULL; } smallest_vectors = (double(*)[3])PyArray_DATA(py_smallest_vectors); multiplicity = (long(*)[2])PyArray_DATA(py_multiplicity); pos_to = (double(*)[3])PyArray_DATA(py_pos_to); pos_from = (double(*)[3])PyArray_DATA(py_pos_from); num_pos_to = PyArray_DIMS(py_pos_to)[0]; num_pos_from = PyArray_DIMS(py_pos_from)[0]; lattice_points = (long(*)[3])PyArray_DATA(py_lattice_points); num_lattice_points = PyArray_DIMS(py_lattice_points)[0]; reduced_basis = (double(*)[3])PyArray_DATA(py_reduced_basis); trans_mat = (long(*)[3])PyArray_DATA(py_trans_mat); phpy_set_smallest_vectors_dense( smallest_vectors, multiplicity, pos_to, num_pos_to, pos_from, num_pos_from, lattice_points, num_lattice_points, reduced_basis, trans_mat, initialize, symprec); Py_RETURN_NONE; } static PyObject* py_perm_trans_symmetrize_fc(PyObject* self, PyObject* args) { PyArrayObject* py_fc; double* fc; int level; int n_satom; if (!PyArg_ParseTuple(args, "Oi", &py_fc, &level)) { return NULL; } fc = (double*)PyArray_DATA(py_fc); n_satom = PyArray_DIMS(py_fc)[0]; phpy_perm_trans_symmetrize_fc(fc, n_satom, level); Py_RETURN_NONE; } static PyObject* py_perm_trans_symmetrize_compact_fc(PyObject* self, PyObject* args) { PyArrayObject* py_fc; PyArrayObject* py_permutations; PyArrayObject* py_s2pp_map; PyArrayObject* py_p2s_map; PyArrayObject* py_nsym_list; int level; double* fc; int* perms; int* s2pp; int* p2s; int* nsym_list; int n_patom, n_satom; if (!PyArg_ParseTuple(args, "OOOOOi", &py_fc, &py_permutations, &py_s2pp_map, &py_p2s_map, &py_nsym_list, &level)) { return NULL; } fc = (double*)PyArray_DATA(py_fc); perms = (int*)PyArray_DATA(py_permutations); s2pp = (int*)PyArray_DATA(py_s2pp_map); p2s = (int*)PyArray_DATA(py_p2s_map); nsym_list = (int*)PyArray_DATA(py_nsym_list); n_patom = PyArray_DIMS(py_fc)[0]; n_satom = PyArray_DIMS(py_fc)[1]; phpy_perm_trans_symmetrize_compact_fc(fc, p2s, s2pp, nsym_list, perms, n_satom, n_patom, level); Py_RETURN_NONE; } static PyObject* py_transpose_compact_fc(PyObject* self, PyObject* args) { PyArrayObject* py_fc; PyArrayObject* py_permutations; PyArrayObject* py_s2pp_map; PyArrayObject* py_p2s_map; PyArrayObject* py_nsym_list; double* fc; int* s2pp; int* p2s; int* nsym_list; int* perms; int n_patom, n_satom; if (!PyArg_ParseTuple(args, "OOOOO", &py_fc, &py_permutations, &py_s2pp_map, &py_p2s_map, &py_nsym_list)) { return NULL; } fc = (double*)PyArray_DATA(py_fc); perms = (int*)PyArray_DATA(py_permutations); s2pp = (int*)PyArray_DATA(py_s2pp_map); p2s = (int*)PyArray_DATA(py_p2s_map); nsym_list = (int*)PyArray_DATA(py_nsym_list); n_patom = PyArray_DIMS(py_fc)[0]; n_satom = PyArray_DIMS(py_fc)[1]; phpy_set_index_permutation_symmetry_compact_fc(fc, p2s, s2pp, nsym_list, perms, n_satom, n_patom, 1); Py_RETURN_NONE; } static PyObject* py_get_dynamical_matrix(PyObject* self, PyObject* args) { PyArrayObject* py_dynamical_matrix; PyArrayObject* py_force_constants; PyArrayObject* py_svecs; PyArrayObject* py_q; PyArrayObject* py_multi; PyArrayObject* py_masses; PyArrayObject* py_s2p_map; PyArrayObject* py_p2s_map; double* dm; double* fc; double* q; double(*svecs)[3]; double* m; long(*multi)[2]; long* s2p_map; long* p2s_map; long num_patom; long num_satom; if (!PyArg_ParseTuple(args, "OOOOOOOO", &py_dynamical_matrix, &py_force_constants, &py_q, &py_svecs, &py_multi, &py_masses, &py_s2p_map, &py_p2s_map)) { return NULL; } dm = (double*)PyArray_DATA(py_dynamical_matrix); fc = (double*)PyArray_DATA(py_force_constants); q = (double*)PyArray_DATA(py_q); svecs = (double(*)[3])PyArray_DATA(py_svecs); m = (double*)PyArray_DATA(py_masses); multi = (long(*)[2])PyArray_DATA(py_multi); s2p_map = (long*)PyArray_DATA(py_s2p_map); p2s_map = (long*)PyArray_DATA(py_p2s_map); num_patom = PyArray_DIMS(py_p2s_map)[0]; num_satom = PyArray_DIMS(py_s2p_map)[0]; phpy_get_dynamical_matrix_at_q(dm, num_patom, num_satom, fc, q, svecs, multi, m, s2p_map, p2s_map, NULL, 1); Py_RETURN_NONE; } static PyObject* py_get_nac_dynamical_matrix(PyObject* self, PyObject* args) { PyArrayObject* py_dynamical_matrix; PyArrayObject* py_force_constants; PyArrayObject* py_svecs; PyArrayObject* py_q_cart; PyArrayObject* py_q; PyArrayObject* py_multi; PyArrayObject* py_masses; PyArrayObject* py_s2p_map; PyArrayObject* py_p2s_map; PyArrayObject* py_born; double factor; double* dm; double* fc; double* q_cart; double* q; double(*svecs)[3]; double* m; double(*born)[3][3]; long(*multi)[2]; long* s2p_map; long* p2s_map; long num_patom; long num_satom; long n; double(*charge_sum)[3][3]; if (!PyArg_ParseTuple(args, "OOOOOOOOOOd", &py_dynamical_matrix, &py_force_constants, &py_q, &py_svecs, &py_multi, &py_masses, &py_s2p_map, &py_p2s_map, &py_q_cart, &py_born, &factor)) return NULL; dm = (double*)PyArray_DATA(py_dynamical_matrix); fc = (double*)PyArray_DATA(py_force_constants); q_cart = (double*)PyArray_DATA(py_q_cart); q = (double*)PyArray_DATA(py_q); svecs = (double(*)[3])PyArray_DATA(py_svecs); m = (double*)PyArray_DATA(py_masses); born = (double(*)[3][3])PyArray_DATA(py_born); multi = (long(*)[2])PyArray_DATA(py_multi); s2p_map = (long*)PyArray_DATA(py_s2p_map); p2s_map = (long*)PyArray_DATA(py_p2s_map); num_patom = PyArray_DIMS(py_p2s_map)[0]; num_satom = PyArray_DIMS(py_s2p_map)[0]; charge_sum = (double(*)[3][3])malloc(sizeof(double[3][3]) * num_patom * num_patom); n = num_satom / num_patom; phpy_get_charge_sum(charge_sum, num_patom, factor / n, q_cart, born); phpy_get_dynamical_matrix_at_q(dm, num_patom, num_satom, fc, q, svecs, multi, m, s2p_map, p2s_map, charge_sum, 1); free(charge_sum); Py_RETURN_NONE; } static PyObject* py_get_recip_dipole_dipole(PyObject* self, PyObject* args) { PyArrayObject* py_dd; PyArrayObject* py_dd_q0; PyArrayObject* py_G_list; PyArrayObject* py_q_cart; PyArrayObject* py_q_direction; PyArrayObject* py_born; PyArrayObject* py_dielectric; PyArrayObject* py_positions; double factor; double lambda; double tolerance; double* dd; double* dd_q0; double(*G_list)[3]; double* q_vector; double* q_direction; double(*born)[3][3]; double(*dielectric)[3]; double(*pos)[3]; long num_patom, num_G; if (!PyArg_ParseTuple(args, "OOOOOOOOddd", &py_dd, &py_dd_q0, &py_G_list, &py_q_cart, &py_q_direction, &py_born, &py_dielectric, &py_positions, &factor, &lambda, &tolerance)) return NULL; dd = (double*)PyArray_DATA(py_dd); dd_q0 = (double*)PyArray_DATA(py_dd_q0); G_list = (double(*)[3])PyArray_DATA(py_G_list); if ((PyObject*)py_q_direction == Py_None) { q_direction = NULL; } else { q_direction = (double*)PyArray_DATA(py_q_direction); } q_vector = (double*)PyArray_DATA(py_q_cart); born = (double(*)[3][3])PyArray_DATA(py_born); dielectric = (double(*)[3])PyArray_DATA(py_dielectric); pos = (double(*)[3])PyArray_DATA(py_positions); num_G = PyArray_DIMS(py_G_list)[0]; num_patom = PyArray_DIMS(py_positions)[0]; phpy_get_recip_dipole_dipole(dd, /* [natom, 3, natom, 3, (real, imag)] */ dd_q0, /* [natom, 3, 3, (real, imag)] */ G_list, /* [num_kvec, 3] */ num_G, num_patom, q_vector, q_direction, born, dielectric, pos, /* [natom, 3] */ factor, /* 4pi/V*unit-conv */ lambda, /* 4 * Lambda^2 */ tolerance); Py_RETURN_NONE; } static PyObject* py_get_recip_dipole_dipole_q0(PyObject* self, PyObject* args) { PyArrayObject* py_dd_q0; PyArrayObject* py_G_list; PyArrayObject* py_born; PyArrayObject* py_dielectric; PyArrayObject* py_positions; double lambda; double tolerance; double* dd_q0; double(*G_list)[3]; double(*born)[3][3]; double(*dielectric)[3]; double(*pos)[3]; long num_patom, num_G; if (!PyArg_ParseTuple(args, "OOOOOdd", &py_dd_q0, &py_G_list, &py_born, &py_dielectric, &py_positions, &lambda, &tolerance)) return NULL; dd_q0 = (double*)PyArray_DATA(py_dd_q0); G_list = (double(*)[3])PyArray_DATA(py_G_list); born = (double(*)[3][3])PyArray_DATA(py_born); dielectric = (double(*)[3])PyArray_DATA(py_dielectric); pos = (double(*)[3])PyArray_DATA(py_positions); num_G = PyArray_DIMS(py_G_list)[0]; num_patom = PyArray_DIMS(py_positions)[0]; phpy_get_recip_dipole_dipole_q0(dd_q0, /* [natom, 3, 3, (real, imag)] */ G_list, /* [num_kvec, 3] */ num_G, num_patom, born, dielectric, pos, /* [natom, 3] */ lambda, /* 4 * Lambda^2 */ tolerance); Py_RETURN_NONE; } static PyObject* py_get_derivative_dynmat(PyObject* self, PyObject* args) { PyArrayObject* py_derivative_dynmat; PyArrayObject* py_force_constants; PyArrayObject* py_svecs; PyArrayObject* py_lattice; PyArrayObject* py_q_vector; PyArrayObject* py_multi; PyArrayObject* py_masses; PyArrayObject* py_s2p_map; PyArrayObject* py_p2s_map; PyArrayObject* py_born; PyArrayObject* py_dielectric; PyArrayObject* py_q_direction; double nac_factor; double* ddm; double* fc; double* q_vector; double* lat; double(*svecs)[3]; double* masses; long(*multi)[2]; long* s2p_map; long* p2s_map; long num_patom; long num_satom; double* born; double* epsilon; double* q_dir; if (!PyArg_ParseTuple( args, "OOOOOOOOOdOOO", &py_derivative_dynmat, &py_force_constants, &py_q_vector, &py_lattice, /* column vectors */ &py_svecs, &py_multi, &py_masses, &py_s2p_map, &py_p2s_map, &nac_factor, &py_born, &py_dielectric, &py_q_direction)) { return NULL; } ddm = (double*)PyArray_DATA(py_derivative_dynmat); fc = (double*)PyArray_DATA(py_force_constants); q_vector = (double*)PyArray_DATA(py_q_vector); lat = (double*)PyArray_DATA(py_lattice); svecs = (double(*)[3])PyArray_DATA(py_svecs); masses = (double*)PyArray_DATA(py_masses); multi = (long(*)[2])PyArray_DATA(py_multi); s2p_map = (long*)PyArray_DATA(py_s2p_map); p2s_map = (long*)PyArray_DATA(py_p2s_map); num_patom = PyArray_DIMS(py_p2s_map)[0]; num_satom = PyArray_DIMS(py_s2p_map)[0]; if ((PyObject*)py_born == Py_None) { born = NULL; } else { born = (double*)PyArray_DATA(py_born); } if ((PyObject*)py_dielectric == Py_None) { epsilon = NULL; } else { epsilon = (double*)PyArray_DATA(py_dielectric); } if ((PyObject*)py_q_direction == Py_None) { q_dir = NULL; } else { q_dir = (double*)PyArray_DATA(py_q_direction); } phpy_get_derivative_dynmat_at_q(ddm, num_patom, num_satom, fc, q_vector, lat, svecs, multi, masses, s2p_map, p2s_map, nac_factor, born, epsilon, q_dir); Py_RETURN_NONE; } /* Thermal properties */ static PyObject* py_get_thermal_properties(PyObject* self, PyObject* args) { PyArrayObject* py_thermal_props; PyArrayObject* py_temperatures; PyArrayObject* py_frequencies; PyArrayObject* py_weights; double cutoff_frequency; double* temperatures; double* freqs; double* thermal_props; long* weights; long num_qpoints; long num_bands; long num_temp; if (!PyArg_ParseTuple(args, "OOOOd", &py_thermal_props, &py_temperatures, &py_frequencies, &py_weights, &cutoff_frequency)) { return NULL; } thermal_props = (double*)PyArray_DATA(py_thermal_props); temperatures = (double*)PyArray_DATA(py_temperatures); num_temp = (long)PyArray_DIMS(py_temperatures)[0]; freqs = (double*)PyArray_DATA(py_frequencies); num_qpoints = (long)PyArray_DIMS(py_frequencies)[0]; weights = (long*)PyArray_DATA(py_weights); num_bands = (long)PyArray_DIMS(py_frequencies)[1]; phpy_get_thermal_properties(thermal_props, temperatures, freqs, weights, num_temp, num_qpoints, num_bands, cutoff_frequency); Py_RETURN_NONE; } static PyObject* py_distribute_fc2(PyObject* self, PyObject* args) { PyArrayObject* py_force_constants; PyArrayObject* py_permutations; PyArrayObject* py_map_atoms; PyArrayObject* py_map_syms; PyArrayObject* py_atom_list; PyArrayObject* py_rotations_cart; double(*r_carts)[3][3]; double(*fc2)[3][3]; int* permutations; int* map_atoms; int* map_syms; int* atom_list; npy_intp num_pos, num_rot, len_atom_list; if (!PyArg_ParseTuple(args, "OOOOOO", &py_force_constants, &py_atom_list, &py_rotations_cart, &py_permutations, &py_map_atoms, &py_map_syms)) { return NULL; } fc2 = (double(*)[3][3])PyArray_DATA(py_force_constants); atom_list = (int*)PyArray_DATA(py_atom_list); len_atom_list = PyArray_DIMS(py_atom_list)[0]; permutations = (int*)PyArray_DATA(py_permutations); map_atoms = (int*)PyArray_DATA(py_map_atoms); map_syms = (int*)PyArray_DATA(py_map_syms); r_carts = (double(*)[3][3])PyArray_DATA(py_rotations_cart); num_rot = PyArray_DIMS(py_permutations)[0]; num_pos = PyArray_DIMS(py_permutations)[1]; if (PyArray_NDIM(py_map_atoms) != 1 || PyArray_DIMS(py_map_atoms)[0] != num_pos) { PyErr_SetString(PyExc_ValueError, "wrong shape for map_atoms"); return NULL; } if (PyArray_NDIM(py_map_syms) != 1 || PyArray_DIMS(py_map_syms)[0] != num_pos) { PyErr_SetString(PyExc_ValueError, "wrong shape for map_syms"); return NULL; } if (PyArray_DIMS(py_rotations_cart)[0] != num_rot) { PyErr_SetString(PyExc_ValueError, "permutations and rotations are different length"); return NULL; } phpy_distribute_fc2(fc2, atom_list, len_atom_list, r_carts, permutations, map_atoms, map_syms, num_rot, num_pos); Py_RETURN_NONE; } static PyObject* py_thm_relative_grid_address(PyObject* self, PyObject* args) { PyArrayObject* py_relative_grid_address; PyArrayObject* py_reciprocal_lattice_py; long(*relative_grid_address)[4][3]; double(*reciprocal_lattice)[3]; if (!PyArg_ParseTuple(args, "OO", &py_relative_grid_address, &py_reciprocal_lattice_py)) { return NULL; } relative_grid_address = (long(*)[4][3])PyArray_DATA(py_relative_grid_address); reciprocal_lattice = (double(*)[3])PyArray_DATA(py_reciprocal_lattice_py); phpy_get_relative_grid_address(relative_grid_address, reciprocal_lattice); Py_RETURN_NONE; } static PyObject* py_thm_all_relative_grid_address(PyObject* self, PyObject* args) { PyArrayObject* py_relative_grid_address; long(*relative_grid_address)[24][4][3]; if (!PyArg_ParseTuple(args, "O", &py_relative_grid_address)) { return NULL; } relative_grid_address = (long(*)[24][4][3])PyArray_DATA(py_relative_grid_address); phpy_get_all_relative_grid_address(relative_grid_address); Py_RETURN_NONE; } static PyObject* py_thm_integration_weight(PyObject* self, PyObject* args) { double omega; PyArrayObject* py_tetrahedra_omegas; char* function; double(*tetrahedra_omegas)[4]; double iw; if (!PyArg_ParseTuple(args, "dOs", &omega, &py_tetrahedra_omegas, &function)) { return NULL; } tetrahedra_omegas = (double(*)[4])PyArray_DATA(py_tetrahedra_omegas); iw = phpy_get_integration_weight(omega, tetrahedra_omegas, function[0]); return PyFloat_FromDouble(iw); } static PyObject* py_thm_integration_weight_at_omegas(PyObject* self, PyObject* args) { PyArrayObject* py_integration_weights; PyArrayObject* py_omegas; PyArrayObject* py_tetrahedra_omegas; char* function; double* omegas; double* iw; long num_omegas; double(*tetrahedra_omegas)[4]; long i; if (!PyArg_ParseTuple(args, "OOOs", &py_integration_weights, &py_omegas, &py_tetrahedra_omegas, &function)) { return NULL; } omegas = (double*)PyArray_DATA(py_omegas); iw = (double*)PyArray_DATA(py_integration_weights); num_omegas = (long)PyArray_DIMS(py_omegas)[0]; tetrahedra_omegas = (double(*)[4])PyArray_DATA(py_tetrahedra_omegas); #pragma omp parallel for for (i = 0; i < num_omegas; i++) { iw[i] = phpy_get_integration_weight(omegas[i], tetrahedra_omegas, function[0]); } Py_RETURN_NONE; } static PyObject* py_get_tetrahedra_frequenies(PyObject* self, PyObject* args) { PyArrayObject* py_freq_tetras; PyArrayObject* py_grid_points; PyArrayObject* py_mesh; PyArrayObject* py_grid_address; PyArrayObject* py_gp_ir_index; PyArrayObject* py_relative_grid_address; PyArrayObject* py_frequencies; double* freq_tetras; long* grid_points; long* mesh; long(*grid_address)[3]; long* gp_ir_index; long(*relative_grid_address)[3]; double* frequencies; long num_gp_in, num_band; if (!PyArg_ParseTuple(args, "OOOOOOO", &py_freq_tetras, &py_grid_points, &py_mesh, &py_grid_address, &py_gp_ir_index, &py_relative_grid_address, &py_frequencies)) { return NULL; } freq_tetras = (double*)PyArray_DATA(py_freq_tetras); grid_points = (long*)PyArray_DATA(py_grid_points); num_gp_in = PyArray_DIMS(py_grid_points)[0]; mesh = (long*)PyArray_DATA(py_mesh); grid_address = (long(*)[3])PyArray_DATA(py_grid_address); gp_ir_index = (long*)PyArray_DATA(py_gp_ir_index); relative_grid_address = (long(*)[3])PyArray_DATA(py_relative_grid_address); frequencies = (double*)PyArray_DATA(py_frequencies); num_band = PyArray_DIMS(py_frequencies)[1]; phpy_get_tetrahedra_frequenies(freq_tetras, mesh, grid_points, grid_address, relative_grid_address, gp_ir_index, frequencies, num_band, num_gp_in); Py_RETURN_NONE; } static PyObject* py_tetrahedron_method_dos(PyObject* self, PyObject* args) { PyArrayObject* py_dos; PyArrayObject* py_mesh; PyArrayObject* py_freq_points; PyArrayObject* py_frequencies; PyArrayObject* py_coef; PyArrayObject* py_grid_address; PyArrayObject* py_grid_mapping_table; PyArrayObject* py_relative_grid_address; double* dos; long* mesh; double* freq_points; double* frequencies; double* coef; long(*grid_address)[3]; long num_gp, num_ir_gp, num_band, num_freq_points, num_coef; long* grid_mapping_table; long(*relative_grid_address)[4][3]; if (!PyArg_ParseTuple(args, "OOOOOOOO", &py_dos, &py_mesh, &py_freq_points, &py_frequencies, &py_coef, &py_grid_address, &py_grid_mapping_table, &py_relative_grid_address)) { return NULL; } /* dos[num_ir_gp][num_band][num_freq_points][num_coef] */ dos = (double*)PyArray_DATA(py_dos); mesh = (long*)PyArray_DATA(py_mesh); freq_points = (double*)PyArray_DATA(py_freq_points); num_freq_points = (long)PyArray_DIMS(py_freq_points)[0]; frequencies = (double*)PyArray_DATA(py_frequencies); num_ir_gp = (long)PyArray_DIMS(py_frequencies)[0]; num_band = (long)PyArray_DIMS(py_frequencies)[1]; coef = (double*)PyArray_DATA(py_coef); num_coef = (long)PyArray_DIMS(py_coef)[1]; grid_address = (long(*)[3])PyArray_DATA(py_grid_address); num_gp = (long)PyArray_DIMS(py_grid_address)[0]; grid_mapping_table = (long*)PyArray_DATA(py_grid_mapping_table); relative_grid_address = (long(*)[4][3])PyArray_DATA(py_relative_grid_address); phpy_tetrahedron_method_dos(dos, mesh, grid_address, relative_grid_address, grid_mapping_table, freq_points, frequencies, coef, num_freq_points, num_ir_gp, num_band, num_coef, num_gp); Py_RETURN_NONE; } phonopy-2.13.1/c/derivative_dynmat.c000066400000000000000000000317671420207747400174230ustar00rootroot00000000000000/* Copyright (C) 2015 Atsushi Togo */ /* All rights reserved. */ /* This file is part of phonopy. */ /* Redistribution and use in source and binary forms, with or without */ /* modification, are permitted provided that the following conditions */ /* are met: */ /* * Redistributions of source code must retain the above copyright */ /* notice, this list of conditions and the following disclaimer. */ /* * Redistributions in binary form must reproduce the above copyright */ /* notice, this list of conditions and the following disclaimer in */ /* the documentation and/or other materials provided with the */ /* distribution. */ /* * Neither the name of the phonopy project nor the names of its */ /* contributors may be used to endorse or promote products derived */ /* from this software without specific prior written permission. */ /* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */ /* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */ /* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */ /* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */ /* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */ /* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */ /* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */ /* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */ /* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */ /* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */ /* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */ /* POSSIBILITY OF SUCH DAMAGE. */ #include "derivative_dynmat.h" #include #include #define PI 3.14159265358979323846 static void get_derivative_nac(double *ddnac, double *dnac, const long num_patom, const double *lattice, const double *mass, const double *q, const double *born, const double *dielectric, const double *q_direction, const double factor); static double get_A(const long atom_i, const long cart_i, const double q[3], const double *born); static double get_C(const double q[3], const double *dielectric); static double get_dA(const long atom_i, const long cart_i, const long cart_j, const double *born); static double get_dC(const long cart_i, const long cart_j, const long cart_k, const double q[3], const double *dielectric); void ddm_get_derivative_dynmat_at_q( double *derivative_dynmat, const long num_patom, const long num_satom, const double *fc, const double *q, const double *lattice, /* column vector */ const double (*svecs)[3], const long (*multi)[2], const double *mass, const long *s2p_map, const long *p2s_map, const double nac_factor, const double *born, const double *dielectric, const double *q_direction) { long i, j, k, l, m, n, adrs, adrsT, is_nac, m_pair, i_pair, svecs_adrs; double coef[3], real_coef[3], imag_coef[3]; double c, s, phase, mass_sqrt, fc_elem, factor, real_phase, imag_phase; double ddm_real[3][3][3], ddm_imag[3][3][3]; double *ddnac, *dnac; if (born) { is_nac = 1; if (q_direction) { if (fabs(q_direction[0]) < 1e-5 && fabs(q_direction[1]) < 1e-5 && fabs(q_direction[2]) < 1e-5) { is_nac = 0; } } else { if (fabs(q[0]) < 1e-5 && fabs(q[1]) < 1e-5 && fabs(q[2]) < 1e-5) { is_nac = 0; } } } else { is_nac = 0; } if (is_nac) { ddnac = (double *)malloc(sizeof(double) * num_patom * num_patom * 27); dnac = (double *)malloc(sizeof(double) * num_patom * num_patom * 9); factor = nac_factor * num_patom / num_satom; get_derivative_nac(ddnac, dnac, num_patom, lattice, mass, q, born, dielectric, q_direction, factor); } for (i = 0; i < num_patom; i++) { for (j = 0; j < num_patom; j++) { mass_sqrt = sqrt(mass[i] * mass[j]); for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { for (m = 0; m < 3; m++) { ddm_real[m][k][l] = 0; ddm_imag[m][k][l] = 0; } } } for (k = 0; k < num_satom; k++) { /* Lattice points of right index of fc */ if (s2p_map[k] != p2s_map[j]) { continue; } real_phase = 0; imag_phase = 0; for (l = 0; l < 3; l++) { real_coef[l] = 0; imag_coef[l] = 0; } i_pair = k * num_patom + i; m_pair = multi[i_pair][0]; svecs_adrs = multi[i_pair][1]; for (l = 0; l < m_pair; l++) { phase = 0; for (m = 0; m < 3; m++) { phase += q[m] * svecs[svecs_adrs + l][m]; } s = sin(phase * 2 * PI); c = cos(phase * 2 * PI); real_phase += c; imag_phase += s; for (m = 0; m < 3; m++) { coef[m] = 0; for (n = 0; n < 3; n++) { coef[m] += 2 * PI * lattice[m * 3 + n] * svecs[svecs_adrs + l][n]; } } for (m = 0; m < 3; m++) { real_coef[m] -= coef[m] * s; imag_coef[m] += coef[m] * c; } } real_phase /= m_pair; imag_phase /= m_pair; for (l = 0; l < 3; l++) { real_coef[l] /= m_pair; imag_coef[l] /= m_pair; } for (l = 0; l < 3; l++) { for (m = 0; m < 3; m++) { fc_elem = fc[p2s_map[i] * num_satom * 9 + k * 9 + l * 3 + m] / mass_sqrt; if (is_nac) { fc_elem += dnac[i * 9 * num_patom + j * 9 + l * 3 + m]; } for (n = 0; n < 3; n++) { ddm_real[n][l][m] += fc_elem * real_coef[n]; ddm_imag[n][l][m] += fc_elem * imag_coef[n]; if (is_nac) { ddm_real[n][l][m] += ddnac[n * num_patom * num_patom * 9 + i * 9 * num_patom + j * 9 + l * 3 + m] * real_phase; ddm_imag[n][l][m] += ddnac[n * num_patom * num_patom * 9 + i * 9 * num_patom + j * 9 + l * 3 + m] * imag_phase; } } } } } for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { for (m = 0; m < 3; m++) { adrs = (k * num_patom * num_patom * 18 + (i * 3 + l) * num_patom * 6 + j * 6 + m * 2); derivative_dynmat[adrs] += ddm_real[k][l][m]; derivative_dynmat[adrs + 1] += ddm_imag[k][l][m]; } } } } } /* Symmetrize to be a Hermitian matrix */ for (i = 0; i < 3; i++) { for (j = i; j < num_patom * 3; j++) { for (k = 0; k < num_patom * 3; k++) { adrs = i * num_patom * num_patom * 18 + j * num_patom * 6 + k * 2; adrsT = i * num_patom * num_patom * 18 + k * num_patom * 6 + j * 2; derivative_dynmat[adrs] += derivative_dynmat[adrsT]; derivative_dynmat[adrs] /= 2; derivative_dynmat[adrs + 1] -= derivative_dynmat[adrsT + 1]; derivative_dynmat[adrs + 1] /= 2; derivative_dynmat[adrsT] = derivative_dynmat[adrs]; derivative_dynmat[adrsT + 1] = -derivative_dynmat[adrs + 1]; } } } if (is_nac) { free(ddnac); ddnac = NULL; free(dnac); dnac = NULL; } } /* D_nac = a * AB/C */ /* dD_nac = a * D_nac * (A'/A + B'/B - C'/C) */ static void get_derivative_nac(double *ddnac, double *dnac, const long num_patom, const double *lattice, const double *mass, const double *q, const double *born, const double *dielectric, const double *q_direction, const double factor) { long i, j, k, l, m; double a, b, c, da, db, dc, volume, mass_sqrt; double q_cart[3], rec_lat[9]; volume = lattice[0] * (lattice[4] * lattice[8] - lattice[5] * lattice[7]) + lattice[1] * (lattice[5] * lattice[6] - lattice[3] * lattice[8]) + lattice[2] * (lattice[3] * lattice[7] - lattice[4] * lattice[6]); rec_lat[0] = (lattice[4] * lattice[8] - lattice[5] * lattice[7]) / volume; rec_lat[1] = (lattice[5] * lattice[6] - lattice[3] * lattice[8]) / volume; rec_lat[2] = (lattice[3] * lattice[7] - lattice[4] * lattice[6]) / volume; rec_lat[3] = (lattice[7] * lattice[2] - lattice[8] * lattice[1]) / volume; rec_lat[4] = (lattice[8] * lattice[0] - lattice[6] * lattice[2]) / volume; rec_lat[5] = (lattice[6] * lattice[1] - lattice[7] * lattice[0]) / volume; rec_lat[6] = (lattice[1] * lattice[5] - lattice[2] * lattice[4]) / volume; rec_lat[7] = (lattice[2] * lattice[3] - lattice[0] * lattice[5]) / volume; rec_lat[8] = (lattice[0] * lattice[4] - lattice[1] * lattice[3]) / volume; for (i = 0; i < 3; i++) { q_cart[i] = 0; for (j = 0; j < 3; j++) { if (q_direction) { q_cart[i] += rec_lat[i * 3 + j] * q_direction[j]; } else { q_cart[i] += rec_lat[i * 3 + j] * q[j]; } } } c = get_C(q_cart, dielectric); for (i = 0; i < num_patom; i++) { /* atom_i */ for (j = 0; j < num_patom; j++) { /* atom_j */ mass_sqrt = sqrt(mass[i] * mass[j]); for (k = 0; k < 3; k++) { /* derivative direction */ for (l = 0; l < 3; l++) { /* alpha */ a = get_A(i, l, q_cart, born); da = get_dA(i, l, k, born); for (m = 0; m < 3; m++) { /* beta */ b = get_A(j, m, q_cart, born); db = get_dA(j, m, k, born); dc = get_dC(l, m, k, q_cart, dielectric); ddnac[k * num_patom * num_patom * 9 + i * 9 * num_patom + j * 9 + l * 3 + m] = (da * b + db * a - a * b * dc / c) / (c * mass_sqrt) * factor; if (k == 0) { dnac[i * 9 * num_patom + j * 9 + l * 3 + m] = a * b / (c * mass_sqrt) * factor; } } } } } } } static double get_A(const long atom_i, const long cart_i, const double q[3], const double *born) { long i; double sum; sum = 0; for (i = 0; i < 3; i++) { sum += q[i] * born[atom_i * 9 + i * 3 + cart_i]; } return sum; } static double get_C(const double q[3], const double *dielectric) { long i, j; double sum; sum = 0; for (i = 0; i < 3; i++) { for (j = 0; j < 3; j++) { sum += q[i] * dielectric[i * 3 + j] * q[j]; } } return sum; } static double get_dA(const long atom_i, const long cart_i, const long cart_j, const double *born) { return born[atom_i * 9 + cart_j * 3 + cart_i]; } static double get_dC(const long cart_i, const long cart_j, const long cart_k, const double q[3], const double *dielectric) { if (cart_k == 0) { return (2 * q[0] * dielectric[0] + q[1] * (dielectric[1] + dielectric[3]) + q[2] * (dielectric[2] + dielectric[6])); } if (cart_k == 1) { return (2 * q[1] * dielectric[4] + q[2] * (dielectric[5] + dielectric[7]) + q[0] * (dielectric[1] + dielectric[3])); } if (cart_k == 2) { return (2 * q[2] * dielectric[8] + q[0] * (dielectric[2] + dielectric[6]) + q[1] * (dielectric[5] + dielectric[7])); } return 0; } phonopy-2.13.1/c/derivative_dynmat.h000066400000000000000000000042021420207747400174100ustar00rootroot00000000000000/* Copyright (C) 2015 Atsushi Togo */ /* All rights reserved. */ /* This file is part of phonopy. */ /* Redistribution and use in source and binary forms, with or without */ /* modification, are permitted provided that the following conditions */ /* are met: */ /* * Redistributions of source code must retain the above copyright */ /* notice, this list of conditions and the following disclaimer. */ /* * Redistributions in binary form must reproduce the above copyright */ /* notice, this list of conditions and the following disclaimer in */ /* the documentation and/or other materials provided with the */ /* distribution. */ /* * Neither the name of the phonopy project nor the names of its */ /* contributors may be used to endorse or promote products derived */ /* from this software without specific prior written permission. */ /* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */ /* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */ /* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */ /* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */ /* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */ /* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */ /* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */ /* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */ /* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */ /* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */ /* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */ /* POSSIBILITY OF SUCH DAMAGE. */ #ifndef __derivative_dynmat_H__ #define __derivative_dynmat_H__ void ddm_get_derivative_dynmat_at_q( double *derivative_dynmat, const long num_patom, const long num_satom, const double *fc, const double *q, const double *lattice, /* column vector */ const double (*svecs)[3], const long (*multi)[2], const double *mass, const long *s2p_map, const long *p2s_map, const double nac_factor, const double *born, const double *dielectric, const double *q_direction); #endif phonopy-2.13.1/c/dynmat.c000066400000000000000000000465671420207747400152050ustar00rootroot00000000000000/* Copyright (C) 2015 Atsushi Togo */ /* All rights reserved. */ /* This file is part of phonopy. */ /* Redistribution and use in source and binary forms, with or without */ /* modification, are permitted provided that the following conditions */ /* are met: */ /* * Redistributions of source code must retain the above copyright */ /* notice, this list of conditions and the following disclaimer. */ /* * Redistributions in binary form must reproduce the above copyright */ /* notice, this list of conditions and the following disclaimer in */ /* the documentation and/or other materials provided with the */ /* distribution. */ /* * Neither the name of the phonopy project nor the names of its */ /* contributors may be used to endorse or promote products derived */ /* from this software without specific prior written permission. */ /* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */ /* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */ /* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */ /* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */ /* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */ /* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */ /* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */ /* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */ /* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */ /* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */ /* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */ /* POSSIBILITY OF SUCH DAMAGE. */ #include "dynmat.h" #include #include #define PI 3.14159265358979323846 static void get_dynmat_ij(double *dynamical_matrix, const long num_patom, const long num_satom, const double *fc, const double q[3], const double (*svecs)[3], const long (*multi)[2], const double *mass, const long *s2p_map, const long *p2s_map, const double (*charge_sum)[3][3], const long i, const long j); static void get_dm(double dm_real[3][3], double dm_imag[3][3], const long num_patom, const long num_satom, const double *fc, const double q[3], const double (*svecs)[3], const long (*multi)[2], const long *p2s_map, const double (*charge_sum)[3][3], const long i, const long j, const long k); static double get_dielectric_part(const double q_cart[3], const double dielectric[3][3]); static void get_KK(double *dd_part, /* [natom, 3, natom, 3, (real,imag)] */ const double (*G_list)[3], /* [num_G, 3] */ const long num_G, const long num_patom, const double q_cart[3], const double *q_direction_cart, const double dielectric[3][3], const double (*pos)[3], /* [num_patom, 3] */ const double lambda, const double tolerance); static void make_Hermitian(double *mat, const long num_band); static void multiply_borns(double *dd, const double *dd_in, const long num_patom, const double (*born)[3][3]); long dym_get_dynamical_matrix_at_q(double *dynamical_matrix, const long num_patom, const long num_satom, const double *fc, const double q[3], const double (*svecs)[3], const long (*multi)[2], const double *mass, const long *s2p_map, const long *p2s_map, const double (*charge_sum)[3][3], const long with_openmp) { long i, j, ij; if (with_openmp) { #ifdef PHPYOPENMP #pragma omp parallel for #endif for (ij = 0; ij < num_patom * num_patom; ij++) { get_dynmat_ij(dynamical_matrix, num_patom, num_satom, fc, q, svecs, multi, mass, s2p_map, p2s_map, charge_sum, ij / num_patom, /* i */ ij % num_patom); /* j */ } } else { for (i = 0; i < num_patom; i++) { for (j = 0; j < num_patom; j++) { get_dynmat_ij(dynamical_matrix, num_patom, num_satom, fc, q, svecs, multi, mass, s2p_map, p2s_map, charge_sum, i, j); } } } make_Hermitian(dynamical_matrix, num_patom * 3); return 0; } void dym_get_recip_dipole_dipole( double *dd, /* [natom, 3, natom, 3, (real,imag)] */ const double *dd_q0, /* [natom, 3, 3, (real,imag)] */ const double (*G_list)[3], /* [num_G, 3] */ const long num_G, const long num_patom, const double q_cart[3], const double *q_direction_cart, /* must be pointer */ const double (*born)[3][3], const double dielectric[3][3], const double (*pos)[3], /* [num_patom, 3] */ const double factor, /* 4pi/V*unit-conv */ const double lambda, const double tolerance) { long i, k, l, adrs, adrs_sum; double *dd_tmp; dd_tmp = NULL; dd_tmp = (double *)malloc(sizeof(double) * num_patom * num_patom * 18); for (i = 0; i < num_patom * num_patom * 18; i++) { dd[i] = 0; dd_tmp[i] = 0; } get_KK(dd_tmp, G_list, num_G, num_patom, q_cart, q_direction_cart, dielectric, pos, lambda, tolerance); multiply_borns(dd, dd_tmp, num_patom, born); for (i = 0; i < num_patom; i++) { for (k = 0; k < 3; k++) { /* alpha */ for (l = 0; l < 3; l++) { /* beta */ adrs = i * num_patom * 9 + k * num_patom * 3 + i * 3 + l; adrs_sum = i * 9 + k * 3 + l; dd[adrs * 2] -= dd_q0[adrs_sum * 2]; dd[adrs * 2 + 1] -= dd_q0[adrs_sum * 2 + 1]; } } } for (i = 0; i < num_patom * num_patom * 18; i++) { dd[i] *= factor; } /* This may not be necessary. */ /* make_Hermitian(dd, num_patom * 3); */ free(dd_tmp); dd_tmp = NULL; } void dym_get_recip_dipole_dipole_q0( double *dd_q0, /* [natom, 3, 3, (real,imag)] */ const double (*G_list)[3], /* [num_G, 3] */ const long num_G, const long num_patom, const double (*born)[3][3], const double dielectric[3][3], const double (*pos)[3], /* [num_patom, 3] */ const double lambda, const double tolerance) { long i, j, k, l, adrs_tmp, adrs, adrsT; double zero_vec[3]; double *dd_tmp1, *dd_tmp2; dd_tmp1 = NULL; dd_tmp1 = (double *)malloc(sizeof(double) * num_patom * num_patom * 18); dd_tmp2 = NULL; dd_tmp2 = (double *)malloc(sizeof(double) * num_patom * num_patom * 18); for (i = 0; i < num_patom * num_patom * 18; i++) { dd_tmp1[i] = 0; dd_tmp2[i] = 0; } zero_vec[0] = 0; zero_vec[1] = 0; zero_vec[2] = 0; get_KK(dd_tmp1, G_list, num_G, num_patom, zero_vec, NULL, dielectric, pos, lambda, tolerance); multiply_borns(dd_tmp2, dd_tmp1, num_patom, born); for (i = 0; i < num_patom * 18; i++) { dd_q0[i] = 0; } for (i = 0; i < num_patom; i++) { for (k = 0; k < 3; k++) { /* alpha */ for (l = 0; l < 3; l++) { /* beta */ adrs = i * 9 + k * 3 + l; for (j = 0; j < num_patom; j++) { adrs_tmp = i * num_patom * 9 + k * num_patom * 3 + j * 3 + l; dd_q0[adrs * 2] += dd_tmp2[adrs_tmp * 2]; dd_q0[adrs * 2 + 1] += dd_tmp2[adrs_tmp * 2 + 1]; } } } } /* Summation over another atomic index */ /* for (j = 0; j < num_patom; j++) { */ /* for (k = 0; k < 3; k++) { /\* alpha *\/ */ /* for (l = 0; l < 3; l++) { /\* beta *\/ */ /* adrs = j * 9 + k * 3 + l; */ /* for (i = 0; i < num_patom; i++) { */ /* adrs_tmp = i * num_patom * 9 + k * num_patom * 3 + j * 3 + l ; */ /* dd_q0[adrs * 2] += dd_tmp2[adrs_tmp * 2]; */ /* dd_q0[adrs * 2 + 1] += dd_tmp2[adrs_tmp * 2 + 1]; */ /* } */ /* } */ /* } */ /* } */ for (i = 0; i < num_patom; i++) { for (k = 0; k < 3; k++) { /* alpha */ for (l = 0; l < 3; l++) { /* beta */ adrs = i * 9 + k * 3 + l; adrsT = i * 9 + l * 3 + k; dd_q0[adrs * 2] += dd_q0[adrsT * 2]; dd_q0[adrs * 2] /= 2; dd_q0[adrsT * 2] = dd_q0[adrs * 2]; dd_q0[adrs * 2 + 1] -= dd_q0[adrsT * 2 + 1]; dd_q0[adrs * 2 + 1] /= 2; dd_q0[adrsT * 2 + 1] = -dd_q0[adrs * 2 + 1]; } } } free(dd_tmp1); dd_tmp1 = NULL; free(dd_tmp2); dd_tmp2 = NULL; } void dym_get_charge_sum( double (*charge_sum)[3][3], const long num_patom, const double factor, /* 4pi/V*unit-conv and denominator */ const double q_cart[3], const double (*born)[3][3]) { long i, j, k, a, b; double(*q_born)[3]; q_born = (double(*)[3])malloc(sizeof(double[3]) * num_patom); for (i = 0; i < num_patom; i++) { for (j = 0; j < 3; j++) { q_born[i][j] = 0; } } for (i = 0; i < num_patom; i++) { for (j = 0; j < 3; j++) { for (k = 0; k < 3; k++) { q_born[i][j] += q_cart[k] * born[i][k][j]; } } } for (i = 0; i < num_patom; i++) { for (j = 0; j < num_patom; j++) { for (a = 0; a < 3; a++) { for (b = 0; b < 3; b++) { charge_sum[i * num_patom + j][a][b] = q_born[i][a] * q_born[j][b] * factor; } } } } free(q_born); q_born = NULL; } /* fc[num_patom, num_satom, 3, 3] */ /* dm[num_comm_points, num_patom * 3, num_patom *3] */ /* comm_points[num_satom / num_patom, 3] */ /* shortest_vectors[:, 3] */ /* multiplicities[num_satom, num_patom, 2] */ void dym_transform_dynmat_to_fc(double *fc, const double *dm, const double (*comm_points)[3], const double (*svecs)[3], const long (*multi)[2], const double *masses, const long *s2pp_map, const long *fc_index_map, const long num_patom, const long num_satom) { long i, j, k, l, m, N, adrs, m_pair, i_pair, svecs_adrs; double coef, phase, cos_phase, sin_phase; N = num_satom / num_patom; for (i = 0; i < num_patom * num_satom * 9; i++) { fc[i] = 0; } for (i = 0; i < num_patom; i++) { for (j = 0; j < num_satom; j++) { i_pair = j * num_patom + i; m_pair = multi[i_pair][0]; svecs_adrs = multi[i_pair][1]; coef = sqrt(masses[i] * masses[s2pp_map[j]]) / N; for (k = 0; k < N; k++) { cos_phase = 0; sin_phase = 0; for (l = 0; l < m_pair; l++) { phase = 0; for (m = 0; m < 3; m++) { phase -= comm_points[k][m] * svecs[svecs_adrs + l][m]; } cos_phase += cos(phase * 2 * PI); sin_phase += sin(phase * 2 * PI); } cos_phase /= m_pair; sin_phase /= m_pair; for (l = 0; l < 3; l++) { for (m = 0; m < 3; m++) { adrs = k * num_patom * num_patom * 18 + i * num_patom * 18 + l * num_patom * 6 + s2pp_map[j] * 6 + m * 2; fc[fc_index_map[i] * num_satom * 9 + j * 9 + l * 3 + m] += (dm[adrs] * cos_phase - dm[adrs + 1] * sin_phase) * coef; } } } } } } static void get_dynmat_ij(double *dynamical_matrix, const long num_patom, const long num_satom, const double *fc, const double q[3], const double (*svecs)[3], const long (*multi)[2], const double *mass, const long *s2p_map, const long *p2s_map, const double (*charge_sum)[3][3], const long i, const long j) { long k, l, adrs; double mass_sqrt; double dm_real[3][3], dm_imag[3][3]; mass_sqrt = sqrt(mass[i] * mass[j]); for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { dm_real[k][l] = 0; dm_imag[k][l] = 0; } } for (k = 0; k < num_satom; k++) { /* Lattice points of right index of fc */ if (s2p_map[k] != p2s_map[j]) { continue; } get_dm(dm_real, dm_imag, num_patom, num_satom, fc, q, svecs, multi, p2s_map, charge_sum, i, j, k); } for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { adrs = (i * 3 + k) * num_patom * 3 + j * 3 + l; dynamical_matrix[adrs * 2] = dm_real[k][l] / mass_sqrt; dynamical_matrix[adrs * 2 + 1] = dm_imag[k][l] / mass_sqrt; } } } static void get_dm(double dm_real[3][3], double dm_imag[3][3], const long num_patom, const long num_satom, const double *fc, const double q[3], const double (*svecs)[3], const long (*multi)[2], const long *p2s_map, const double (*charge_sum)[3][3], const long i, const long j, const long k) { long l, m, i_pair, m_pair, adrs; double phase, cos_phase, sin_phase, fc_elem; cos_phase = 0; sin_phase = 0; i_pair = k * num_patom + i; m_pair = multi[i_pair][0]; adrs = multi[i_pair][1]; for (l = 0; l < m_pair; l++) { phase = 0; for (m = 0; m < 3; m++) { phase += q[m] * svecs[adrs + l][m]; } cos_phase += cos(phase * 2 * PI) / m_pair; sin_phase += sin(phase * 2 * PI) / m_pair; } for (l = 0; l < 3; l++) { for (m = 0; m < 3; m++) { if (charge_sum) { fc_elem = (fc[p2s_map[i] * num_satom * 9 + k * 9 + l * 3 + m] + charge_sum[i * num_patom + j][l][m]); } else { fc_elem = fc[p2s_map[i] * num_satom * 9 + k * 9 + l * 3 + m]; } dm_real[l][m] += fc_elem * cos_phase; dm_imag[l][m] += fc_elem * sin_phase; } } } static double get_dielectric_part(const double q_cart[3], const double dielectric[3][3]) { long i, j; double x[3]; double sum; for (i = 0; i < 3; i++) { x[i] = 0; for (j = 0; j < 3; j++) { x[i] += dielectric[i][j] * q_cart[j]; } } sum = 0; for (i = 0; i < 3; i++) { sum += q_cart[i] * x[i]; } return sum; } static void get_KK(double *dd_part, /* [natom, 3, natom, 3, (real,imag)] */ const double (*G_list)[3], /* [num_G, 3] */ const long num_G, const long num_patom, const double q_cart[3], const double *q_direction_cart, const double dielectric[3][3], const double (*pos)[3], /* [num_patom, 3] */ const double lambda, const double tolerance) { long i, j, k, l, g, adrs; double q_K[3]; double norm, cos_phase, sin_phase, phase, dielectric_part, exp_damp, L2; double KK[3][3]; L2 = 4 * lambda * lambda; /* sum over K = G + q and over G (i.e. q=0) */ /* q_direction has values for summation over K at Gamma point. */ /* q_direction is NULL for summation over G */ for (g = 0; g < num_G; g++) { norm = 0; for (i = 0; i < 3; i++) { q_K[i] = G_list[g][i] + q_cart[i]; norm += q_K[i] * q_K[i]; } if (sqrt(norm) < tolerance) { if (!q_direction_cart) { continue; } else { dielectric_part = get_dielectric_part(q_direction_cart, dielectric); for (i = 0; i < 3; i++) { for (j = 0; j < 3; j++) { KK[i][j] = q_direction_cart[i] * q_direction_cart[j] / dielectric_part; } } } } else { dielectric_part = get_dielectric_part(q_K, dielectric); exp_damp = exp(-dielectric_part / L2); for (i = 0; i < 3; i++) { for (j = 0; j < 3; j++) { KK[i][j] = q_K[i] * q_K[j] / dielectric_part * exp_damp; } } } for (i = 0; i < num_patom; i++) { for (j = 0; j < num_patom; j++) { phase = 0; for (k = 0; k < 3; k++) { /* For D-type dynamical matrix */ /* phase += (pos[i][k] - pos[j][k]) * q_K[k]; */ /* For C-type dynamical matrix */ phase += (pos[i][k] - pos[j][k]) * G_list[g][k]; } phase *= 2 * PI; cos_phase = cos(phase); sin_phase = sin(phase); for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { adrs = i * num_patom * 9 + k * num_patom * 3 + j * 3 + l; dd_part[adrs * 2] += KK[k][l] * cos_phase; dd_part[adrs * 2 + 1] += KK[k][l] * sin_phase; } } } } } } static void make_Hermitian(double *mat, const long num_band) { long i, j, adrs, adrsT; for (i = 0; i < num_band; i++) { for (j = i; j < num_band; j++) { adrs = i * num_band + j * 1; adrs *= 2; adrsT = j * num_band + i * 1; adrsT *= 2; /* real part */ mat[adrs] += mat[adrsT]; mat[adrs] /= 2; /* imaginary part */ mat[adrs + 1] -= mat[adrsT + 1]; mat[adrs + 1] /= 2; /* store */ mat[adrsT] = mat[adrs]; mat[adrsT + 1] = -mat[adrs + 1]; } } } static void multiply_borns(double *dd, const double *dd_in, const long num_patom, const double (*born)[3][3]) { long i, j, k, l, m, n, adrs, adrs_in; double zz; for (i = 0; i < num_patom; i++) { for (j = 0; j < num_patom; j++) { for (k = 0; k < 3; k++) { /* alpha */ for (l = 0; l < 3; l++) { /* beta */ adrs = i * num_patom * 9 + k * num_patom * 3 + j * 3 + l; for (m = 0; m < 3; m++) { /* alpha' */ for (n = 0; n < 3; n++) { /* beta' */ adrs_in = i * num_patom * 9 + m * num_patom * 3 + j * 3 + n; zz = born[i][m][k] * born[j][n][l]; dd[adrs * 2] += dd_in[adrs_in * 2] * zz; dd[adrs * 2 + 1] += dd_in[adrs_in * 2 + 1] * zz; } } } } } } } phonopy-2.13.1/c/dynmat.h000066400000000000000000000076651420207747400152060ustar00rootroot00000000000000/* Copyright (C) 2015 Atsushi Togo */ /* All rights reserved. */ /* This file is part of phonopy. */ /* Redistribution and use in source and binary forms, with or without */ /* modification, are permitted provided that the following conditions */ /* are met: */ /* * Redistributions of source code must retain the above copyright */ /* notice, this list of conditions and the following disclaimer. */ /* * Redistributions in binary form must reproduce the above copyright */ /* notice, this list of conditions and the following disclaimer in */ /* the documentation and/or other materials provided with the */ /* distribution. */ /* * Neither the name of the phonopy project nor the names of its */ /* contributors may be used to endorse or promote products derived */ /* from this software without specific prior written permission. */ /* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */ /* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */ /* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */ /* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */ /* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */ /* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */ /* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */ /* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */ /* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */ /* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */ /* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */ /* POSSIBILITY OF SUCH DAMAGE. */ #ifndef __dynmat_H__ #define __dynmat_H__ long dym_get_dynamical_matrix_at_q(double *dynamical_matrix, const long num_patom, const long num_satom, const double *fc, const double q[3], const double (*svecs)[3], const long (*multi)[2], const double *mass, const long *s2p_map, const long *p2s_map, const double (*charge_sum)[3][3], const long with_openmp); void dym_get_recip_dipole_dipole( double *dd, /* [natom, 3, natom, 3, (real,imag)] */ const double *dd_q0, /* [natom, 3, 3, (real,imag)] */ const double (*G_list)[3], /* [num_G, 3] */ const long num_G, const long num_patom, const double q_cart[3], const double *q_direction_cart, /* must be pointer */ const double (*born)[3][3], const double dielectric[3][3], const double (*pos)[3], /* [num_patom, 3] */ const double factor, /* 4pi/V*unit-conv */ const double lambda, const double tolerance); void dym_get_recip_dipole_dipole_q0( double *dd_q0, /* [natom, 3, 3, (real,imag)] */ const double (*G_list)[3], /* [num_G, 3] */ const long num_G, const long num_patom, const double (*born)[3][3], const double dielectric[3][3], const double (*pos)[3], /* [natom, 3] */ const double lambda, const double tolerance); void dym_get_charge_sum(double (*charge_sum)[3][3], const long num_patom, const double factor, const double q_cart[3], const double (*born)[3][3]); /* fc[num_patom, num_satom, 3, 3] */ /* dm[num_comm_points, num_patom * 3, num_patom *3] */ /* comm_points[num_satom / num_patom, 3] */ /* shortest_vectors[:, 3] */ /* multiplicities[num_satom, num_patom, 2] */ void dym_transform_dynmat_to_fc(double *fc, const double *dm, const double (*comm_points)[3], const double (*svecs)[3], const long (*multi)[2], const double *masses, const long *s2pp_map, const long *fc_index_map, const long num_patom, const long num_satom); #endif phonopy-2.13.1/c/phonopy.c000066400000000000000000000766541420207747400154050ustar00rootroot00000000000000/* Copyright (C) 2021 Atsushi Togo */ /* All rights reserved. */ /* This file is part of phonopy. */ /* Redistribution and use in source and binary forms, with or without */ /* modification, are permitted provided that the following conditions */ /* are met: */ /* * Redistributions of source code must retain the above copyright */ /* notice, this list of conditions and the following disclaimer. */ /* * Redistributions in binary form must reproduce the above copyright */ /* notice, this list of conditions and the following disclaimer in */ /* the documentation and/or other materials provided with the */ /* distribution. */ /* * Neither the name of the phonopy project nor the names of its */ /* contributors may be used to endorse or promote products derived */ /* from this software without specific prior written permission. */ /* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */ /* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */ /* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */ /* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */ /* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */ /* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */ /* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */ /* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */ /* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */ /* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */ /* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */ /* POSSIBILITY OF SUCH DAMAGE. */ #include "phonopy.h" #include #include #include #include #include "derivative_dynmat.h" #include "dynmat.h" #include "rgrid.h" #include "tetrahedron_method.h" #define KB 8.6173382568083159E-05 static void set_index_permutation_symmetry_fc(double *fc, const int natom); static void set_translational_symmetry_fc(double *fc, const int natom); static void set_translational_symmetry_compact_fc(double *fc, const int p2s[], const int n_satom, const int n_patom); static double get_free_energy(const double temperature, const double f); static double get_entropy(const double temperature, const double f); static double get_heat_capacity(const double temperature, const double f); /* static double get_energy(double temperature, double f); */ static void distribute_fc2(double (*fc2)[3][3], const int *atom_list, const int len_atom_list, PHPYCONST double (*r_carts)[3][3], const int *permutations, const int *map_atoms, const int *map_syms, const int num_rot, const int num_pos); static int nint(const double a); void phpy_transform_dynmat_to_fc(double *fc, const double *dm, const double (*comm_points)[3], const double (*svecs)[3], const long (*multi)[2], const double *masses, const long *s2pp_map, const long *fc_index_map, const long num_patom, const long num_satom) { dym_transform_dynmat_to_fc(fc, dm, comm_points, svecs, multi, masses, s2pp_map, fc_index_map, num_patom, num_satom); } long phpy_get_dynamical_matrix_at_q(double *dynamical_matrix, const long num_patom, const long num_satom, const double *fc, const double q[3], const double (*svecs)[3], const long (*multi)[2], const double *mass, const long *s2p_map, const long *p2s_map, const double (*charge_sum)[3][3], const long with_openmp) { return dym_get_dynamical_matrix_at_q(dynamical_matrix, num_patom, num_satom, fc, q, svecs, multi, mass, s2p_map, p2s_map, charge_sum, 1); } void phpy_get_charge_sum( double (*charge_sum)[3][3], const long num_patom, const double factor, /* 4pi/V*unit-conv and denominator */ const double q_cart[3], const double (*born)[3][3]) { dym_get_charge_sum(charge_sum, num_patom, factor, q_cart, born); } void phpy_get_recip_dipole_dipole( double *dd, /* [natom, 3, natom, 3, (real,imag)] */ const double *dd_q0, /* [natom, 3, 3, (real,imag)] */ const double (*G_list)[3], /* [num_G, 3] */ const long num_G, const long num_patom, const double q_cart[3], const double *q_direction_cart, /* must be pointer */ const double (*born)[3][3], const double dielectric[3][3], const double (*pos)[3], /* [num_patom, 3] */ const double factor, /* 4pi/V*unit-conv */ const double lambda, const double tolerance) { dym_get_recip_dipole_dipole(dd, dd_q0, G_list, num_G, num_patom, q_cart, q_direction_cart, born, dielectric, pos, factor, lambda, tolerance); } void phpy_get_recip_dipole_dipole_q0( double *dd_q0, /* [natom, 3, 3, (real,imag)] */ const double (*G_list)[3], /* [num_G, 3] */ const long num_G, const long num_patom, const double (*born)[3][3], const double dielectric[3][3], const double (*pos)[3], /* [num_patom, 3] */ const double lambda, const double tolerance) { dym_get_recip_dipole_dipole_q0(dd_q0, G_list, num_G, num_patom, born, dielectric, pos, lambda, tolerance); } void phpy_get_derivative_dynmat_at_q( double *derivative_dynmat, const long num_patom, const long num_satom, const double *fc, const double *q, const double *lattice, /* column vector */ const double (*svecs)[3], const long (*multi)[2], const double *mass, const long *s2p_map, const long *p2s_map, const double nac_factor, const double *born, const double *dielectric, const double *q_direction) { ddm_get_derivative_dynmat_at_q( derivative_dynmat, num_patom, num_satom, fc, q, lattice, svecs, multi, mass, s2p_map, p2s_map, nac_factor, born, dielectric, q_direction); } void phpy_get_relative_grid_address(long relative_grid_address[24][4][3], PHPYCONST double reciprocal_lattice[3][3]) { thm_get_relative_grid_address(relative_grid_address, reciprocal_lattice); } void phpy_get_all_relative_grid_address( long relative_grid_address[4][24][4][3]) { thm_get_all_relative_grid_address(relative_grid_address); } double phpy_get_integration_weight(const double omega, PHPYCONST double tetrahedra_omegas[24][4], const char function) { return thm_get_integration_weight(omega, tetrahedra_omegas, function); } void phpy_get_tetrahedra_frequenies(double *freq_tetras, const long mesh[3], const long *grid_points, PHPYCONST long (*grid_address)[3], PHPYCONST long (*relative_grid_address)[3], const long *gp_ir_index, const double *frequencies, const long num_band, const long num_gp) { long is_shift[3] = {0, 0, 0}; long i, j, k, gp; long g_addr[3]; long address_double[3]; /* relative_grid_address[4, 24, 3] is viewed as [96, 3]. */ for (i = 0; i < num_gp; i++) { #pragma omp parallel for private(k, g_addr, gp, address_double) for (j = 0; j < num_band * 96; j++) { for (k = 0; k < 3; k++) { g_addr[k] = grid_address[grid_points[i]][k] + relative_grid_address[j % 96][k]; } rgd_get_double_grid_address(address_double, g_addr, mesh, is_shift); gp = rgd_get_double_grid_index(address_double, mesh); freq_tetras[i * num_band * 96 + j] = frequencies[gp_ir_index[gp] * num_band + j / 96]; } } } void phpy_tetrahedron_method_dos(double *dos, const long mesh[3], PHPYCONST long (*grid_address)[3], PHPYCONST long (*relative_grid_address)[4][3], const long *grid_mapping_table, const double *freq_points, const double *frequencies, const double *coef, const long num_freq_points, const long num_ir_gp, const long num_band, const long num_coef, const long num_gp) { long is_shift[3] = {0, 0, 0}; long i, j, k, l, m, q, r, count; long ir_gps[24][4]; long g_addr[3]; double tetrahedra[24][4]; long address_double[3]; long *gp2ir, *ir_grid_points; long *weights; double iw; gp2ir = NULL; ir_grid_points = NULL; weights = NULL; gp2ir = (long *)malloc(sizeof(long) * num_gp); ir_grid_points = (long *)malloc(sizeof(long) * num_ir_gp); weights = (long *)malloc(sizeof(long) * num_ir_gp); count = 0; for (i = 0; i < num_gp; i++) { if (grid_mapping_table[i] == i) { gp2ir[i] = count; ir_grid_points[count] = i; weights[count] = 1; count++; } else { gp2ir[i] = gp2ir[grid_mapping_table[i]]; weights[gp2ir[i]]++; } } if (num_ir_gp != count) { printf("Something is wrong!\n"); } #pragma omp parallel for private(j, k, l, m, q, r, iw, ir_gps, g_addr, \ tetrahedra, address_double) for (i = 0; i < num_ir_gp; i++) { /* set 24 tetrahedra */ for (l = 0; l < 24; l++) { for (q = 0; q < 4; q++) { for (r = 0; r < 3; r++) { g_addr[r] = grid_address[ir_grid_points[i]][r] + relative_grid_address[l][q][r]; } rgd_get_double_grid_address(address_double, g_addr, mesh, is_shift); ir_gps[l][q] = gp2ir[rgd_get_double_grid_index(address_double, mesh)]; } } for (k = 0; k < num_band; k++) { for (l = 0; l < 24; l++) { for (q = 0; q < 4; q++) { tetrahedra[l][q] = frequencies[ir_gps[l][q] * num_band + k]; } } for (j = 0; j < num_freq_points; j++) { iw = thm_get_integration_weight(freq_points[j], tetrahedra, 'I') * weights[i]; for (m = 0; m < num_coef; m++) { dos[i * num_band * num_freq_points * num_coef + k * num_coef * num_freq_points + j * num_coef + m] += iw * coef[i * num_coef * num_band + m * num_band + k]; } } } } free(gp2ir); gp2ir = NULL; free(ir_grid_points); ir_grid_points = NULL; free(weights); weights = NULL; } void phpy_get_thermal_properties(double *thermal_props, const double *temperatures, const double *freqs, const long *weights, const long num_temp, const long num_qpoints, const long num_bands, const double cutoff_frequency) { long i, j, k; double f; double *tp; tp = (double *)malloc(sizeof(double) * num_qpoints * num_temp * 3); for (i = 0; i < num_qpoints * num_temp * 3; i++) { tp[i] = 0; } #pragma omp parallel for private(j, k, f) for (i = 0; i < num_qpoints; i++) { for (j = 0; j < num_temp; j++) { for (k = 0; k < num_bands; k++) { f = freqs[i * num_bands + k]; if (temperatures[j] > 0 && f > cutoff_frequency) { tp[i * num_temp * 3 + j * 3] += get_free_energy(temperatures[j], f) * weights[i]; tp[i * num_temp * 3 + j * 3 + 1] += get_entropy(temperatures[j], f) * weights[i]; tp[i * num_temp * 3 + j * 3 + 2] += get_heat_capacity(temperatures[j], f) * weights[i]; } } } } for (i = 0; i < num_qpoints; i++) { for (j = 0; j < num_temp * 3; j++) { thermal_props[j] += tp[i * num_temp * 3 + j]; } } free(tp); tp = NULL; } void phpy_distribute_fc2(double (*fc2)[3][3], const int *atom_list, const int len_atom_list, PHPYCONST double (*r_carts)[3][3], const int *permutations, const int *map_atoms, const int *map_syms, const int num_rot, const int num_pos) { distribute_fc2(fc2, atom_list, len_atom_list, r_carts, permutations, map_atoms, map_syms, num_rot, num_pos); } int phpy_compute_permutation(int *rot_atom, PHPYCONST double lat[3][3], PHPYCONST double (*pos)[3], PHPYCONST double (*rot_pos)[3], const int num_pos, const double symprec) { int i, j, k, l; int search_start; double distance2, diff_cart; double diff[3]; for (i = 0; i < num_pos; i++) { rot_atom[i] = -1; } /* optimization: Iterate primarily by pos instead of rot_pos. */ /* (find where 0 belongs in rot_atom, then where 1 belongs, etc.) */ /* Then track the first unassigned index. */ /* */ /* This works best if the permutation is close to the identity. */ /* (more specifically, if the max value of 'rot_atom[i] - i' is small) */ search_start = 0; for (i = 0; i < num_pos; i++) { while (rot_atom[search_start] >= 0) { search_start++; } for (j = search_start; j < num_pos; j++) { if (rot_atom[j] >= 0) { continue; } for (k = 0; k < 3; k++) { diff[k] = pos[i][k] - rot_pos[j][k]; diff[k] -= nint(diff[k]); } distance2 = 0; for (k = 0; k < 3; k++) { diff_cart = 0; for (l = 0; l < 3; l++) { diff_cart += lat[k][l] * diff[l]; } distance2 += diff_cart * diff_cart; } if (sqrt(distance2) < symprec) { rot_atom[j] = i; break; } } } for (i = 0; i < num_pos; i++) { if (rot_atom[i] < 0) { return 0; } } return 1; } void phpy_set_smallest_vectors_sparse( double (*smallest_vectors)[27][3], int *multiplicity, PHPYCONST double (*pos_to)[3], const int num_pos_to, PHPYCONST double (*pos_from)[3], const int num_pos_from, PHPYCONST int (*lattice_points)[3], const int num_lattice_points, PHPYCONST double reduced_basis[3][3], PHPYCONST int trans_mat[3][3], const double symprec) { int i, j, k, l, count; double length_tmp, minimum, vec_xyz; double *length; double(*vec)[3]; length = (double *)malloc(sizeof(double) * num_lattice_points); vec = (double(*)[3])malloc(sizeof(double[3]) * num_lattice_points); for (i = 0; i < num_pos_to; i++) { for (j = 0; j < num_pos_from; j++) { for (k = 0; k < num_lattice_points; k++) { length[k] = 0; for (l = 0; l < 3; l++) { vec[k][l] = pos_to[i][l] - pos_from[j][l] + lattice_points[k][l]; } for (l = 0; l < 3; l++) { length_tmp = (reduced_basis[l][0] * vec[k][0] + reduced_basis[l][1] * vec[k][1] + reduced_basis[l][2] * vec[k][2]); length[k] += length_tmp * length_tmp; } length[k] = sqrt(length[k]); } minimum = DBL_MAX; for (k = 0; k < num_lattice_points; k++) { if (length[k] < minimum) { minimum = length[k]; } } count = 0; for (k = 0; k < num_lattice_points; k++) { if (length[k] - minimum < symprec) { for (l = 0; l < 3; l++) { /* Transform back to supercell coordinates */ vec_xyz = (trans_mat[l][0] * vec[k][0] + trans_mat[l][1] * vec[k][1] + trans_mat[l][2] * vec[k][2]); smallest_vectors[i * num_pos_from + j][count][l] = vec_xyz; } count++; } } if (count > 27) { /* should not be greater than 27 */ printf("Warning (gsv_set_smallest_vectors_sparse): "); printf("number of shortest vectors is out of range,\n"); break; } else { multiplicity[i * num_pos_from + j] = count; } } } free(length); length = NULL; free(vec); vec = NULL; } void phpy_set_smallest_vectors_dense( double (*smallest_vectors)[3], long (*multiplicity)[2], PHPYCONST double (*pos_to)[3], const long num_pos_to, PHPYCONST double (*pos_from)[3], const long num_pos_from, PHPYCONST long (*lattice_points)[3], const long num_lattice_points, PHPYCONST double reduced_basis[3][3], PHPYCONST long trans_mat[3][3], const long initialize, const double symprec) { long i, j, k, l, count, adrs; double length_tmp, minimum, vec_xyz; double *length; double(*vec)[3]; length = (double *)malloc(sizeof(double) * num_lattice_points); vec = (double(*)[3])malloc(sizeof(double[3]) * num_lattice_points); adrs = 0; for (i = 0; i < num_pos_to; i++) { for (j = 0; j < num_pos_from; j++) { for (k = 0; k < num_lattice_points; k++) { length[k] = 0; for (l = 0; l < 3; l++) { vec[k][l] = pos_to[i][l] - pos_from[j][l] + lattice_points[k][l]; } for (l = 0; l < 3; l++) { length_tmp = (reduced_basis[l][0] * vec[k][0] + reduced_basis[l][1] * vec[k][1] + reduced_basis[l][2] * vec[k][2]); length[k] += length_tmp * length_tmp; } length[k] = sqrt(length[k]); } minimum = DBL_MAX; for (k = 0; k < num_lattice_points; k++) { if (length[k] < minimum) { minimum = length[k]; } } count = 0; for (k = 0; k < num_lattice_points; k++) { if (length[k] - minimum < symprec) { if (!initialize) { for (l = 0; l < 3; l++) { /* Transform back to supercell coordinates */ vec_xyz = (trans_mat[l][0] * vec[k][0] + trans_mat[l][1] * vec[k][1] + trans_mat[l][2] * vec[k][2]); smallest_vectors[adrs + count][l] = vec_xyz; } } count++; } } if (initialize) { multiplicity[i * num_pos_from + j][0] = count; multiplicity[i * num_pos_from + j][1] = adrs; } adrs += count; } } free(length); length = NULL; free(vec); vec = NULL; } void phpy_perm_trans_symmetrize_fc(double *fc, const int n_satom, const int level) { int i, j, k, l, iter; double sum; for (iter = 0; iter < level; iter++) { /* Subtract drift along column */ for (j = 0; j < n_satom; j++) { for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { sum = 0; for (i = 0; i < n_satom; i++) { sum += fc[i * n_satom * 9 + j * 9 + k * 3 + l]; } sum /= n_satom; for (i = 0; i < n_satom; i++) { fc[i * n_satom * 9 + j * 9 + k * 3 + l] -= sum; } } } } /* Subtract drift along row */ for (i = 0; i < n_satom; i++) { for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { sum = 0; for (j = 0; j < n_satom; j++) { sum += fc[i * n_satom * 9 + j * 9 + k * 3 + l]; } sum /= n_satom; for (j = 0; j < n_satom; j++) { fc[i * n_satom * 9 + j * 9 + k * 3 + l] -= sum; } } } } set_index_permutation_symmetry_fc(fc, n_satom); } set_translational_symmetry_fc(fc, n_satom); } void phpy_perm_trans_symmetrize_compact_fc(double *fc, const int p2s[], const int s2pp[], const int nsym_list[], const int perms[], const int n_satom, const int n_patom, const int level) { int i, j, k, l, n, iter; double sum; for (iter = 0; iter < level; iter++) { for (n = 0; n < 2; n++) { /* transpose only */ phpy_set_index_permutation_symmetry_compact_fc( fc, p2s, s2pp, nsym_list, perms, n_satom, n_patom, 1); for (i = 0; i < n_patom; i++) { for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { sum = 0; for (j = 0; j < n_satom; j++) { sum += fc[i * n_satom * 9 + j * 9 + k * 3 + l]; } sum /= n_satom; for (j = 0; j < n_satom; j++) { fc[i * n_satom * 9 + j * 9 + k * 3 + l] -= sum; } } } } } phpy_set_index_permutation_symmetry_compact_fc( fc, p2s, s2pp, nsym_list, perms, n_satom, n_patom, 0); } set_translational_symmetry_compact_fc(fc, p2s, n_satom, n_patom); } void phpy_set_index_permutation_symmetry_compact_fc( double *fc, const int p2s[], const int s2pp[], const int nsym_list[], const int perms[], const int n_satom, const int n_patom, const int is_transpose) { int i, j, k, l, m, n, i_p, j_p, i_trans; double fc_elem; char *done; done = NULL; done = (char *)malloc(sizeof(char) * n_satom * n_patom); for (i = 0; i < n_satom * n_patom; i++) { done[i] = 0; } for (j = 0; j < n_satom; j++) { j_p = s2pp[j]; for (i_p = 0; i_p < n_patom; i_p++) { i = p2s[i_p]; if (i == j) { /* diagnoal part */ for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { if (l > k) { m = i_p * n_satom * 9 + i * 9 + k * 3 + l; n = i_p * n_satom * 9 + i * 9 + l * 3 + k; if (is_transpose) { fc_elem = fc[m]; fc[m] = fc[n]; fc[n] = fc_elem; } else { fc[m] = (fc[m] + fc[n]) / 2; fc[n] = fc[m]; } } } } } if (!done[i_p * n_satom + j]) { /* (j, i) -- nsym_list[j] --> (j', i') */ /* nsym_list[j] translates j to j' where j' is in */ /* primitive cell. The same translation sends i to i' */ /* where i' is not necessarily to be in primitive cell. */ /* Thus, i' = perms[nsym_list[j] * n_satom + i] */ i_trans = perms[nsym_list[j] * n_satom + i]; done[i_p * n_satom + j] = 1; done[j_p * n_satom + i_trans] = 1; for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { m = i_p * n_satom * 9 + j * 9 + k * 3 + l; n = j_p * n_satom * 9 + i_trans * 9 + l * 3 + k; if (is_transpose) { fc_elem = fc[m]; fc[m] = fc[n]; fc[n] = fc_elem; } else { fc[m] = (fc[n] + fc[m]) / 2; fc[n] = fc[m]; } } } } } } free(done); done = NULL; } static void set_index_permutation_symmetry_fc(double *fc, const int natom) { int i, j, k, l, m, n; for (i = 0; i < natom; i++) { /* non diagonal part */ for (j = i + 1; j < natom; j++) { for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { m = i * natom * 9 + j * 9 + k * 3 + l; n = j * natom * 9 + i * 9 + l * 3 + k; fc[m] += fc[n]; fc[m] /= 2; fc[n] = fc[m]; } } } /* diagnoal part */ for (k = 0; k < 2; k++) { for (l = k + 1; l < 3; l++) { m = i * natom * 9 + i * 9 + k * 3 + l; n = i * natom * 9 + i * 9 + l * 3 + k; fc[m] += fc[n]; fc[m] /= 2; fc[n] = fc[m]; } } } } static void set_translational_symmetry_fc(double *fc, const int natom) { int i, j, k, l, m; double sums[3][3]; for (i = 0; i < natom; i++) { for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { sums[k][l] = 0; m = i * natom * 9 + k * 3 + l; for (j = 0; j < natom; j++) { if (i != j) { sums[k][l] += fc[m]; } m += 9; } } } for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { fc[i * natom * 9 + i * 9 + k * 3 + l] = -(sums[k][l] + sums[l][k]) / 2; } } } } static void set_translational_symmetry_compact_fc(double *fc, const int p2s[], const int n_satom, const int n_patom) { int j, k, l, m, i_p; double sums[3][3]; for (i_p = 0; i_p < n_patom; i_p++) { for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { sums[k][l] = 0; m = i_p * n_satom * 9 + k * 3 + l; for (j = 0; j < n_satom; j++) { if (p2s[i_p] != j) { sums[k][l] += fc[m]; } m += 9; } } } for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { fc[i_p * n_satom * 9 + p2s[i_p] * 9 + k * 3 + l] = -(sums[k][l] + sums[l][k]) / 2; } } } } static double get_free_energy(const double temperature, const double f) { /* temperature is defined by T (K) */ /* 'f' must be given in eV. */ return KB * temperature * log(1 - exp(-f / (KB * temperature))); } static double get_entropy(const double temperature, const double f) { /* temperature is defined by T (K) */ /* 'f' must be given in eV. */ double val; val = f / (2 * KB * temperature); return 1 / (2 * temperature) * f * cosh(val) / sinh(val) - KB * log(2 * sinh(val)); } static double get_heat_capacity(const double temperature, const double f) { /* temperature is defined by T (K) */ /* 'f' must be given in eV. */ /* If val is close to 1. Then expansion is used. */ double val, val1, val2; val = f / (KB * temperature); val1 = exp(val); val2 = (val) / (val1 - 1); return KB * val1 * val2 * val2; } static void distribute_fc2(double (*fc2)[3][3], /* shape[n_pos][n_pos] */ const int *atom_list, const int len_atom_list, PHPYCONST double (*r_carts)[3][3], /* shape[n_rot] */ const int *permutations, /* shape[n_rot][n_pos] */ const int *map_atoms, /* shape [n_pos] */ const int *map_syms, /* shape [n_pos] */ const int num_rot, const int num_pos) { int i, j, k, l, m; int atom_todo, atom_done, atom_other; int sym_index; int *atom_list_reverse; double(*fc2_done)[3]; double(*fc2_todo)[3]; double(*r_cart)[3]; const int *permutation; atom_list_reverse = NULL; atom_list_reverse = (int *)malloc(sizeof(int) * num_pos); /* atom_list_reverse[!atom_done] is undefined. */ for (i = 0; i < len_atom_list; i++) { atom_done = map_atoms[atom_list[i]]; if (atom_done == atom_list[i]) { atom_list_reverse[atom_done] = i; } } for (i = 0; i < len_atom_list; i++) { /* look up how this atom maps into the done list. */ atom_todo = atom_list[i]; atom_done = map_atoms[atom_todo]; sym_index = map_syms[atom_todo]; /* skip the atoms in the done list, */ /* which are easily identified because they map to themselves. */ if (atom_todo == atom_done) { continue; } /* look up information about the rotation */ r_cart = r_carts[sym_index]; permutation = &permutations[sym_index * num_pos]; /* shape[num_pos] */ /* distribute terms from atom_done to atom_todo */ for (atom_other = 0; atom_other < num_pos; atom_other++) { fc2_done = fc2[atom_list_reverse[atom_done] * num_pos + permutation[atom_other]]; fc2_todo = fc2[i * num_pos + atom_other]; for (j = 0; j < 3; j++) { for (k = 0; k < 3; k++) { for (l = 0; l < 3; l++) { for (m = 0; m < 3; m++) { /* P' = R^-1 P R */ fc2_todo[j][k] += r_cart[l][j] * r_cart[m][k] * fc2_done[l][m]; } } } } } } free(atom_list_reverse); atom_list_reverse = NULL; } /* static double get_energy(double temperature, double f){ */ /* /\* temperature is defined by T (K) *\/ */ /* /\* 'f' must be given in eV. *\/ */ /* return f / (exp(f / (KB * temperature)) - 1); */ /* } */ static int nint(const double a) { if (a < 0.0) return (int)(a - 0.5); else return (int)(a + 0.5); } phonopy-2.13.1/c/phonopy.h000066400000000000000000000212371420207747400153750ustar00rootroot00000000000000/* Copyright (C) 2021 Atsushi Togo */ /* All rights reserved. */ /* This file is part of phonopy. */ /* Redistribution and use in source and binary forms, with or without */ /* modification, are permitted provided that the following conditions */ /* are met: */ /* * Redistributions of source code must retain the above copyright */ /* notice, this list of conditions and the following disclaimer. */ /* * Redistributions in binary form must reproduce the above copyright */ /* notice, this list of conditions and the following disclaimer in */ /* the documentation and/or other materials provided with the */ /* distribution. */ /* * Neither the name of the phonopy project nor the names of its */ /* contributors may be used to endorse or promote products derived */ /* from this software without specific prior written permission. */ /* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */ /* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */ /* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */ /* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */ /* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */ /* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */ /* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */ /* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */ /* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */ /* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */ /* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */ /* POSSIBILITY OF SUCH DAMAGE. */ #include #ifndef __phonopy_H__ #define __phonopy_H__ #ifndef PHPYCONST #define PHPYCONST #endif void phpy_transform_dynmat_to_fc(double *fc, const double *dm, const double (*comm_points)[3], const double (*svecs)[3], const long (*multi)[2], const double *masses, const long *s2pp_map, const long *fc_index_map, const long num_patom, const long num_satom); long phpy_get_dynamical_matrix_at_q(double *dynamical_matrix, const long num_patom, const long num_satom, const double *fc, const double q[3], const double (*svecs)[3], const long (*multi)[2], const double *mass, const long *s2p_map, const long *p2s_map, const double (*charge_sum)[3][3], const long with_openmp); void phpy_get_charge_sum( double (*charge_sum)[3][3], const long num_patom, const double factor, /* 4pi/V*unit-conv and denominator */ const double q_cart[3], const double (*born)[3][3]); void phpy_get_recip_dipole_dipole( double *dd, /* [natom, 3, natom, 3, (real,imag)] */ const double *dd_q0, /* [natom, 3, 3, (real,imag)] */ const double (*G_list)[3], /* [num_G, 3] */ const long num_G, const long num_patom, const double q_cart[3], const double *q_direction_cart, /* must be pointer */ const double (*born)[3][3], const double dielectric[3][3], const double (*pos)[3], /* [num_patom, 3] */ const double factor, /* 4pi/V*unit-conv */ const double lambda, const double tolerance); void phpy_get_recip_dipole_dipole_q0( double *dd_q0, /* [natom, 3, 3, (real,imag)] */ const double (*G_list)[3], /* [num_G, 3] */ const long num_G, const long num_patom, const double (*born)[3][3], const double dielectric[3][3], const double (*pos)[3], /* [num_patom, 3] */ const double lambda, const double tolerance); void phpy_get_derivative_dynmat_at_q( double *derivative_dynmat, const long num_patom, const long num_satom, const double *fc, const double *q, const double *lattice, /* column vector */ const double (*svecs)[3], const long (*multi)[2], const double *mass, const long *s2p_map, const long *p2s_map, const double nac_factor, const double *born, const double *dielectric, const double *q_direction); void phpy_get_neighboring_grid_points(size_t neighboring_grid_points[], const size_t grid_point, PHPYCONST int relative_grid_address[][3], const int num_relative_grid_address, const int mesh[3], PHPYCONST int bz_grid_address[][3], const size_t bz_map[]); void phpy_get_relative_grid_address(long relative_grid_address[24][4][3], PHPYCONST double reciprocal_lattice[3][3]); void phpy_get_all_relative_grid_address( long relative_grid_address[4][24][4][3]); double phpy_get_integration_weight(const double omega, PHPYCONST double tetrahedra_omegas[24][4], const char function); void phpy_get_tetrahedra_frequenies(double *freq_tetras, const long mesh[3], const long *grid_points, PHPYCONST long (*grid_address)[3], PHPYCONST long (*relative_grid_address)[3], const long *gp_ir_index, const double *frequencies, const long num_band, const long num_gp); void phpy_tetrahedron_method_dos(double *dos, const long mesh[3], PHPYCONST long (*grid_address)[3], PHPYCONST long (*relative_grid_address)[4][3], const long *grid_mapping_table, const double *freq_points, const double *frequencies, const double *coef, const long num_freq_points, const long num_ir_gp, const long num_band, const long num_coef, const long num_gp); void phpy_get_thermal_properties(double *thermal_props, const double *temperatures, const double *freqs, const long *weights, const long num_temp, const long num_qpoints, const long num_bands, const double cutoff_frequency); void phpy_distribute_fc2(double (*fc2)[3][3], const int *atom_list, const int len_atom_list, PHPYCONST double (*r_carts)[3][3], const int *permutations, const int *map_atoms, const int *map_syms, const int num_rot, const int num_pos); int phpy_compute_permutation(int *rot_atom, PHPYCONST double lat[3][3], PHPYCONST double (*pos)[3], PHPYCONST double (*rot_pos)[3], const int num_pos, const double symprec); void phpy_set_smallest_vectors_sparse( double (*smallest_vectors)[27][3], int *multiplicity, PHPYCONST double (*pos_to)[3], const int num_pos_to, PHPYCONST double (*pos_from)[3], const int num_pos_from, PHPYCONST int (*lattice_points)[3], const int num_lattice_points, PHPYCONST double reduced_basis[3][3], PHPYCONST int trans_mat[3][3], const double symprec); void phpy_set_smallest_vectors_dense( double (*smallest_vectors)[3], long (*multiplicity)[2], PHPYCONST double (*pos_to)[3], const long num_pos_to, PHPYCONST double (*pos_from)[3], const long num_pos_from, PHPYCONST long (*lattice_points)[3], const long num_lattice_points, PHPYCONST double reduced_basis[3][3], PHPYCONST long trans_mat[3][3], const long initialize, const double symprec); void phpy_perm_trans_symmetrize_fc(double *fc, const int nsatom, const int level); void phpy_perm_trans_symmetrize_compact_fc(double *fc, const int p2s[], const int s2pp[], const int nsym_list[], const int perms[], const int n_satom, const int n_patom, const int level); void phpy_set_index_permutation_symmetry_compact_fc( double *fc, const int p2s[], const int s2pp[], const int nsym_list[], const int perms[], const int n_satom, const int n_patom, const int is_transpose); #endif phonopy-2.13.1/c/rgrid.c000066400000000000000000000122501420207747400147760ustar00rootroot00000000000000/* Copyright (C) 2015 Atsushi Togo */ /* All rights reserved. */ /* This file was originally part of spglib and is part of kspclib. */ /* Redistribution and use in source and binary forms, with or without */ /* modification, are permitted provided that the following conditions */ /* are met: */ /* * Redistributions of source code must retain the above copyright */ /* notice, this list of conditions and the following disclaimer. */ /* * Redistributions in binary form must reproduce the above copyright */ /* notice, this list of conditions and the following disclaimer in */ /* the documentation and/or other materials provided with the */ /* distribution. */ /* * Neither the name of the kspclib project nor the names of its */ /* contributors may be used to endorse or promote products derived */ /* from this software without specific prior written permission. */ /* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */ /* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */ /* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */ /* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */ /* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */ /* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */ /* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */ /* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */ /* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */ /* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */ /* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */ /* POSSIBILITY OF SUCH DAMAGE. */ #include "rgrid.h" #include #include #include static void get_all_grid_addresses(long grid_address[][3], const long mesh[3]); static long get_double_grid_index(const long address_double[3], const long mesh[3]); static long get_grid_index_single_mesh(const long address[3], const long mesh[3]); static void reduce_grid_address(long address[3], const long mesh[3]); static void reduce_double_grid_address(long address[3], const long mesh[3]); static long mat_modulo_l(const long a, const long b); void rgd_get_all_grid_addresses(long grid_address[][3], const long mesh[3]) { get_all_grid_addresses(grid_address, mesh); } long rgd_get_double_grid_index(const long address_double[3], const long mesh[3]) { return get_double_grid_index(address_double, mesh); } void rgd_get_double_grid_address(long address_double[3], const long address[3], const long mesh[3], const long is_shift[3]) { long i; for (i = 0; i < 3; i++) { address_double[i] = address[i] * 2 + (is_shift[i] != 0); } reduce_double_grid_address(address_double, mesh); } static void get_all_grid_addresses(long grid_address[][3], const long mesh[3]) { long i, j, k; long grid_index; long address[3]; for (i = 0; i < mesh[0]; i++) { address[0] = i; for (j = 0; j < mesh[1]; j++) { address[1] = j; for (k = 0; k < mesh[2]; k++) { address[2] = k; grid_index = get_grid_index_single_mesh(address, mesh); assert(mesh[0] * mesh[1] * mesh[2] > grid_index); grid_address[grid_index][0] = address[0]; grid_address[grid_index][1] = address[1]; grid_address[grid_index][2] = address[2]; reduce_grid_address(grid_address[grid_index], mesh); } } } } static long get_double_grid_index(const long address_double[3], const long mesh[3]) { long i; long address[3]; for (i = 0; i < 3; i++) { if (address_double[i] % 2 == 0) { address[i] = address_double[i] / 2; } else { address[i] = (address_double[i] - 1) / 2; } address[i] = mat_modulo_l(address[i], mesh[i]); } return get_grid_index_single_mesh(address, mesh); } static long get_grid_index_single_mesh(const long address[3], const long mesh[3]) { #ifndef GRID_ORDER_XYZ return (address[2] * mesh[0] * (long)(mesh[1]) + address[1] * mesh[0] + address[0]); #else return (address[0] * mesh[1] * (long)(mesh[2]) + address[1] * mesh[2] + address[2]); #endif } static void reduce_grid_address(long address[3], const long mesh[3]) { long i; for (i = 0; i < 3; i++) { #ifndef GRID_BOUNDARY_AS_NEGATIVE address[i] -= mesh[i] * (address[i] > mesh[i] / 2); #else address[i] -= mesh[i] * (address[i] > (mesh[i] - 1) / 2); #endif } } static void reduce_double_grid_address(long address[3], const long mesh[3]) { long i; for (i = 0; i < 3; i++) { #ifndef GRID_BOUNDARY_AS_NEGATIVE address[i] -= 2 * mesh[i] * (address[i] > mesh[i]); #else address[i] -= 2 * mesh[i] * (address[i] > mesh[i] - 1); #endif } } static long mat_modulo_l(const long a, const long b) { long c; c = a % b; if (c < 0) { c += b; } return c; } phonopy-2.13.1/c/rgrid.h000066400000000000000000000103101420207747400147760ustar00rootroot00000000000000/* Copyright (C) 2015 Atsushi Togo */ /* All rights reserved. */ /* This file was originally part of spglib and is part of kspclib. */ /* Redistribution and use in source and binary forms, with or without */ /* modification, are permitted provided that the following conditions */ /* are met: */ /* * Redistributions of source code must retain the above copyright */ /* notice, this list of conditions and the following disclaimer. */ /* * Redistributions in binary form must reproduce the above copyright */ /* notice, this list of conditions and the following disclaimer in */ /* the documentation and/or other materials provided with the */ /* distribution. */ /* * Neither the name of the kspclib project nor the names of its */ /* contributors may be used to endorse or promote products derived */ /* from this software without specific prior written permission. */ /* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */ /* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */ /* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */ /* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */ /* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */ /* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */ /* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */ /* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */ /* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */ /* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */ /* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */ /* POSSIBILITY OF SUCH DAMAGE. */ #ifndef __rgrid_H__ #define __rgrid_H__ /* #define GRID_ORDER_XYZ */ /* This changes behaviour of index order of address. */ /* Without GRID_ORDER_XYZ, left most element of address runs first. */ /* grid_address (e.g. 4x4x4 mesh, unless GRID_ORDER_XYZ is defined) */ /* [[ 0 0 0] */ /* [ 1 0 0] */ /* [ 2 0 0] */ /* [-1 0 0] */ /* [ 0 1 0] */ /* [ 1 1 0] */ /* [ 2 1 0] */ /* [-1 1 0] */ /* .... ] */ /* */ /* With GRID_ORDER_XYZ, right most element of address runs first. */ /* grid_address (e.g. 4x4x4 mesh, if GRID_ORDER_XYZ is defined) */ /* [[ 0 0 0] */ /* [ 0 0 1] */ /* [ 0 0 2] */ /* [ 0 0 -1] */ /* [ 0 1 0] */ /* [ 0 1 1] */ /* [ 0 1 2] */ /* [ 0 1 -1] */ /* .... ] */ /* #define GRID_BOUNDARY_AS_NEGATIVE */ /* This changes the behaviour of address elements on the surface of */ /* parallelepiped. */ /* For odd mesh number, this affects nothing, e.g., [-2, -1, 0, 1, 2]. */ /* regardless of with and without GRID_BOUNDARY_AS_NEGATIVE. */ /* For even mesh number, this affects as follows: */ /* without GRID_BOUNDARY_AS_NEGATIVE, e.g., [-2, -1, 0, 1, 2, 3]. */ /* with GRID_BOUNDARY_AS_NEGATIVE, e.g., [-3, -2, -1, 0, 1, 2]. */ void rgd_get_all_grid_addresses(long grid_address[][3], const long mesh[3]); long rgd_get_double_grid_index(const long address_double[3], const long mesh[3]); void rgd_get_double_grid_address(long address_double[3], const long address[3], const long mesh[3], const long is_shift[3]); #endif phonopy-2.13.1/c/tetrahedron_method.c000066400000000000000000001111161420207747400175470ustar00rootroot00000000000000/* Copyright (C) 2014 Atsushi Togo */ /* All rights reserved. */ /* This file was originally part of spglib and is part of kspclib. */ /* Redistribution and use in source and binary forms, with or without */ /* modification, are permitted provided that the following conditions */ /* are met: */ /* * Redistributions of source code must retain the above copyright */ /* notice, this list of conditions and the following disclaimer. */ /* * Redistributions in binary form must reproduce the above copyright */ /* notice, this list of conditions and the following disclaimer in */ /* the documentation and/or other materials provided with the */ /* distribution. */ /* * Neither the name of the kspclib project nor the names of its */ /* contributors may be used to endorse or promote products derived */ /* from this software without specific prior written permission. */ /* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */ /* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */ /* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */ /* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */ /* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */ /* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */ /* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */ /* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */ /* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */ /* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */ /* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */ /* POSSIBILITY OF SUCH DAMAGE. */ /* tetrahedron_method.c */ /* Copyright (C) 2014 Atsushi Togo */ #include "tetrahedron_method.h" #include #ifdef THMWARNING #include #define warning_print(...) fprintf(stderr, __VA_ARGS__) #else #define warning_print(...) #endif /* 6-------7 */ /* /| /| */ /* / | / | */ /* 4-------5 | */ /* | 2----|--3 */ /* | / | / */ /* |/ |/ */ /* 0-------1 */ /* */ /* i: vec neighbours */ /* 0: O 1, 2, 4 */ /* 1: a 0, 3, 5 */ /* 2: b 0, 3, 6 */ /* 3: a + b 1, 2, 7 */ /* 4: c 0, 5, 6 */ /* 5: c + a 1, 4, 7 */ /* 6: c + b 2, 4, 7 */ /* 7: c + a + b 3, 5, 6 */ static long main_diagonals[4][3] = {{1, 1, 1}, /* 0-7 */ {-1, 1, 1}, /* 1-6 */ {1, -1, 1}, /* 2-5 */ {1, 1, -1}}; /* 3-4 */ static long db_relative_grid_address[4][24][4][3] = { { { {0, 0, 0}, {1, 0, 0}, {1, 1, 0}, {1, 1, 1}, }, { {0, 0, 0}, {1, 0, 0}, {1, 0, 1}, {1, 1, 1}, }, { {0, 0, 0}, {0, 1, 0}, {1, 1, 0}, {1, 1, 1}, }, { {0, 0, 0}, {0, 1, 0}, {0, 1, 1}, {1, 1, 1}, }, { {0, 0, 0}, {0, 0, 1}, {1, 0, 1}, {1, 1, 1}, }, { {0, 0, 0}, {0, 0, 1}, {0, 1, 1}, {1, 1, 1}, }, { {0, 0, 0}, {0, 1, 0}, {0, 1, 1}, {-1, 0, 0}, }, { {0, 0, 0}, {0, 0, 1}, {0, 1, 1}, {-1, 0, 0}, }, { {0, 0, 0}, {1, 0, 0}, {1, 0, 1}, {0, -1, 0}, }, { {0, 0, 0}, {0, 0, 1}, {1, 0, 1}, {0, -1, 0}, }, { {0, 0, 0}, {0, 0, 1}, {-1, -1, 0}, {0, -1, 0}, }, { {0, 0, 0}, {0, 0, 1}, {-1, -1, 0}, {-1, 0, 0}, }, { {0, 0, 0}, {1, 0, 0}, {1, 1, 0}, {0, 0, -1}, }, { {0, 0, 0}, {0, 1, 0}, {1, 1, 0}, {0, 0, -1}, }, { {0, 0, 0}, {0, 1, 0}, {-1, 0, -1}, {0, 0, -1}, }, { {0, 0, 0}, {0, 1, 0}, {-1, 0, -1}, {-1, 0, 0}, }, { {0, 0, 0}, {1, 0, 0}, {0, -1, -1}, {0, 0, -1}, }, { {0, 0, 0}, {1, 0, 0}, {0, -1, -1}, {0, -1, 0}, }, { {0, 0, 0}, {-1, -1, -1}, {0, -1, -1}, {0, 0, -1}, }, { {0, 0, 0}, {-1, -1, -1}, {0, -1, -1}, {0, -1, 0}, }, { {0, 0, 0}, {-1, -1, -1}, {-1, 0, -1}, {0, 0, -1}, }, { {0, 0, 0}, {-1, -1, -1}, {-1, 0, -1}, {-1, 0, 0}, }, { {0, 0, 0}, {-1, -1, -1}, {-1, -1, 0}, {0, -1, 0}, }, { {0, 0, 0}, {-1, -1, -1}, {-1, -1, 0}, {-1, 0, 0}, }, }, { { {0, 0, 0}, {1, 0, 0}, {0, 1, 0}, {0, 1, 1}, }, { {0, 0, 0}, {1, 0, 0}, {0, 0, 1}, {0, 1, 1}, }, { {0, 0, 0}, {-1, 1, 0}, {-1, 1, 1}, {-1, 0, 0}, }, { {0, 0, 0}, {-1, 0, 1}, {-1, 1, 1}, {-1, 0, 0}, }, { {0, 0, 0}, {-1, 1, 0}, {0, 1, 0}, {-1, 1, 1}, }, { {0, 0, 0}, {0, 1, 0}, {-1, 1, 1}, {0, 1, 1}, }, { {0, 0, 0}, {-1, 0, 1}, {0, 0, 1}, {-1, 1, 1}, }, { {0, 0, 0}, {0, 0, 1}, {-1, 1, 1}, {0, 1, 1}, }, { {0, 0, 0}, {0, 0, 1}, {0, -1, 0}, {1, -1, 0}, }, { {0, 0, 0}, {1, 0, 0}, {0, 0, 1}, {1, -1, 0}, }, { {0, 0, 0}, {-1, 0, 1}, {0, -1, 0}, {-1, 0, 0}, }, { {0, 0, 0}, {-1, 0, 1}, {0, 0, 1}, {0, -1, 0}, }, { {0, 0, 0}, {0, 1, 0}, {0, 0, -1}, {1, 0, -1}, }, { {0, 0, 0}, {1, 0, 0}, {0, 1, 0}, {1, 0, -1}, }, { {0, 0, 0}, {-1, 1, 0}, {0, 0, -1}, {-1, 0, 0}, }, { {0, 0, 0}, {-1, 1, 0}, {0, 1, 0}, {0, 0, -1}, }, { {0, 0, 0}, {0, -1, -1}, {1, -1, -1}, {0, 0, -1}, }, { {0, 0, 0}, {0, -1, -1}, {1, -1, -1}, {0, -1, 0}, }, { {0, 0, 0}, {1, -1, -1}, {0, 0, -1}, {1, 0, -1}, }, { {0, 0, 0}, {1, 0, 0}, {1, -1, -1}, {1, 0, -1}, }, { {0, 0, 0}, {1, -1, -1}, {0, -1, 0}, {1, -1, 0}, }, { {0, 0, 0}, {1, 0, 0}, {1, -1, -1}, {1, -1, 0}, }, { {0, 0, 0}, {0, -1, -1}, {0, 0, -1}, {-1, 0, 0}, }, { {0, 0, 0}, {0, -1, -1}, {0, -1, 0}, {-1, 0, 0}, }, }, { { {0, 0, 0}, {1, 0, 0}, {0, 1, 0}, {1, 0, 1}, }, { {0, 0, 0}, {0, 1, 0}, {0, 0, 1}, {1, 0, 1}, }, { {0, 0, 0}, {-1, 1, 0}, {0, 0, 1}, {-1, 0, 0}, }, { {0, 0, 0}, {-1, 1, 0}, {0, 1, 0}, {0, 0, 1}, }, { {0, 0, 0}, {1, -1, 1}, {0, -1, 0}, {1, -1, 0}, }, { {0, 0, 0}, {0, -1, 1}, {1, -1, 1}, {0, -1, 0}, }, { {0, 0, 0}, {1, 0, 0}, {1, -1, 1}, {1, -1, 0}, }, { {0, 0, 0}, {1, 0, 0}, {1, -1, 1}, {1, 0, 1}, }, { {0, 0, 0}, {0, -1, 1}, {1, -1, 1}, {0, 0, 1}, }, { {0, 0, 0}, {1, -1, 1}, {0, 0, 1}, {1, 0, 1}, }, { {0, 0, 0}, {0, -1, 1}, {0, -1, 0}, {-1, 0, 0}, }, { {0, 0, 0}, {0, -1, 1}, {0, 0, 1}, {-1, 0, 0}, }, { {0, 0, 0}, {1, 0, 0}, {0, 0, -1}, {0, 1, -1}, }, { {0, 0, 0}, {1, 0, 0}, {0, 1, 0}, {0, 1, -1}, }, { {0, 0, 0}, {-1, 0, -1}, {0, 0, -1}, {-1, 1, -1}, }, { {0, 0, 0}, {-1, 0, -1}, {-1, 1, -1}, {-1, 0, 0}, }, { {0, 0, 0}, {0, 0, -1}, {-1, 1, -1}, {0, 1, -1}, }, { {0, 0, 0}, {0, 1, 0}, {-1, 1, -1}, {0, 1, -1}, }, { {0, 0, 0}, {-1, 1, 0}, {-1, 1, -1}, {-1, 0, 0}, }, { {0, 0, 0}, {-1, 1, 0}, {0, 1, 0}, {-1, 1, -1}, }, { {0, 0, 0}, {0, 0, -1}, {0, -1, 0}, {1, -1, 0}, }, { {0, 0, 0}, {1, 0, 0}, {0, 0, -1}, {1, -1, 0}, }, { {0, 0, 0}, {-1, 0, -1}, {0, 0, -1}, {0, -1, 0}, }, { {0, 0, 0}, {-1, 0, -1}, {0, -1, 0}, {-1, 0, 0}, }, }, { { {0, 0, 0}, {1, 0, 0}, {1, 1, 0}, {0, 0, 1}, }, { {0, 0, 0}, {0, 1, 0}, {1, 1, 0}, {0, 0, 1}, }, { {0, 0, 0}, {0, 1, 0}, {-1, 0, 1}, {-1, 0, 0}, }, { {0, 0, 0}, {0, 1, 0}, {-1, 0, 1}, {0, 0, 1}, }, { {0, 0, 0}, {1, 0, 0}, {0, -1, 1}, {0, -1, 0}, }, { {0, 0, 0}, {1, 0, 0}, {0, -1, 1}, {0, 0, 1}, }, { {0, 0, 0}, {-1, -1, 1}, {-1, -1, 0}, {0, -1, 0}, }, { {0, 0, 0}, {-1, -1, 1}, {-1, -1, 0}, {-1, 0, 0}, }, { {0, 0, 0}, {-1, -1, 1}, {0, -1, 1}, {0, -1, 0}, }, { {0, 0, 0}, {-1, -1, 1}, {-1, 0, 1}, {-1, 0, 0}, }, { {0, 0, 0}, {-1, -1, 1}, {0, -1, 1}, {0, 0, 1}, }, { {0, 0, 0}, {-1, -1, 1}, {-1, 0, 1}, {0, 0, 1}, }, { {0, 0, 0}, {0, 0, -1}, {1, 0, -1}, {1, 1, -1}, }, { {0, 0, 0}, {0, 0, -1}, {0, 1, -1}, {1, 1, -1}, }, { {0, 0, 0}, {1, 0, 0}, {1, 0, -1}, {1, 1, -1}, }, { {0, 0, 0}, {0, 1, 0}, {0, 1, -1}, {1, 1, -1}, }, { {0, 0, 0}, {1, 0, 0}, {1, 1, 0}, {1, 1, -1}, }, { {0, 0, 0}, {0, 1, 0}, {1, 1, 0}, {1, 1, -1}, }, { {0, 0, 0}, {0, 0, -1}, {0, 1, -1}, {-1, 0, 0}, }, { {0, 0, 0}, {0, 1, 0}, {0, 1, -1}, {-1, 0, 0}, }, { {0, 0, 0}, {0, 0, -1}, {1, 0, -1}, {0, -1, 0}, }, { {0, 0, 0}, {1, 0, 0}, {1, 0, -1}, {0, -1, 0}, }, { {0, 0, 0}, {0, 0, -1}, {-1, -1, 0}, {0, -1, 0}, }, { {0, 0, 0}, {0, 0, -1}, {-1, -1, 0}, {-1, 0, 0}, }, }, }; static double get_integration_weight( const double omega, THMCONST double tetrahedra_omegas[24][4], double (*gn)(const long, const double, const double[4]), double (*IJ)(const long, const long, const double, const double[4])); static long get_main_diagonal(THMCONST double rec_lattice[3][3]); static long sort_omegas(double v[4]); static double norm_squared_d3(const double a[3]); static void multiply_matrix_vector_di3(double v[3], THMCONST double a[3][3], const long b[3]); static double _f(const long n, const long m, const double omega, const double vertices_omegas[4]); static double _J(const long i, const long ci, const double omega, const double vertices_omegas[4]); static double _I(const long i, const long ci, const double omega, const double vertices_omegas[4]); static double _n(const long i, const double omega, const double vertices_omegas[4]); static double _g(const long i, const double omega, const double vertices_omegas[4]); static double _n_0(void); static double _n_1(const double omega, const double vertices_omegas[4]); static double _n_2(const double omega, const double vertices_omegas[4]); static double _n_3(const double omega, const double vertices_omegas[4]); static double _n_4(void); static double _g_0(void); static double _g_1(const double omega, const double vertices_omegas[4]); static double _g_2(const double omega, const double vertices_omegas[4]); static double _g_3(const double omega, const double vertices_omegas[4]); static double _g_4(void); static double _J_0(void); static double _J_10(const double omega, const double vertices_omegas[4]); static double _J_11(const double omega, const double vertices_omegas[4]); static double _J_12(const double omega, const double vertices_omegas[4]); static double _J_13(const double omega, const double vertices_omegas[4]); static double _J_20(const double omega, const double vertices_omegas[4]); static double _J_21(const double omega, const double vertices_omegas[4]); static double _J_22(const double omega, const double vertices_omegas[4]); static double _J_23(const double omega, const double vertices_omegas[4]); static double _J_30(const double omega, const double vertices_omegas[4]); static double _J_31(const double omega, const double vertices_omegas[4]); static double _J_32(const double omega, const double vertices_omegas[4]); static double _J_33(const double omega, const double vertices_omegas[4]); static double _J_4(void); static double _I_0(void); static double _I_10(const double omega, const double vertices_omegas[4]); static double _I_11(const double omega, const double vertices_omegas[4]); static double _I_12(const double omega, const double vertices_omegas[4]); static double _I_13(const double omega, const double vertices_omegas[4]); static double _I_20(const double omega, const double vertices_omegas[4]); static double _I_21(const double omega, const double vertices_omegas[4]); static double _I_22(const double omega, const double vertices_omegas[4]); static double _I_23(const double omega, const double vertices_omegas[4]); static double _I_30(const double omega, const double vertices_omegas[4]); static double _I_31(const double omega, const double vertices_omegas[4]); static double _I_32(const double omega, const double vertices_omegas[4]); static double _I_33(const double omega, const double vertices_omegas[4]); static double _I_4(void); void thm_get_relative_grid_address(long relative_grid_address[24][4][3], THMCONST double rec_lattice[3][3]) { long i, j, k, main_diag_index; main_diag_index = get_main_diagonal(rec_lattice); for (i = 0; i < 24; i++) { for (j = 0; j < 4; j++) { for (k = 0; k < 3; k++) { relative_grid_address[i][j][k] = db_relative_grid_address[main_diag_index][i][j][k]; } } } } void thm_get_all_relative_grid_address( long relative_grid_address[4][24][4][3]) { long i, j, k, main_diag_index; for (main_diag_index = 0; main_diag_index < 4; main_diag_index++) { for (i = 0; i < 24; i++) { for (j = 0; j < 4; j++) { for (k = 0; k < 3; k++) { relative_grid_address[main_diag_index][i][j][k] = db_relative_grid_address[main_diag_index][i][j][k]; } } } } } double thm_get_integration_weight(const double omega, THMCONST double tetrahedra_omegas[24][4], const char function) { if (function == 'I') { return get_integration_weight(omega, tetrahedra_omegas, _g, _I); } else { return get_integration_weight(omega, tetrahedra_omegas, _n, _J); } } static double get_integration_weight( const double omega, THMCONST double tetrahedra_omegas[24][4], double (*gn)(const long, const double, const double[4]), double (*IJ)(const long, const long, const double, const double[4])) { long i, j, ci; double sum; double v[4]; sum = 0; for (i = 0; i < 24; i++) { for (j = 0; j < 4; j++) { v[j] = tetrahedra_omegas[i][j]; } ci = sort_omegas(v); if (omega < v[0]) { sum += IJ(0, ci, omega, v) * gn(0, omega, v); } else { if (v[0] < omega && omega < v[1]) { sum += IJ(1, ci, omega, v) * gn(1, omega, v); } else { if (v[1] < omega && omega < v[2]) { sum += IJ(2, ci, omega, v) * gn(2, omega, v); } else { if (v[2] < omega && omega < v[3]) { sum += IJ(3, ci, omega, v) * gn(3, omega, v); } else { if (v[3] < omega) { sum += IJ(4, ci, omega, v) * gn(4, omega, v); } } } } } } return sum / 6; } static long sort_omegas(double v[4]) { long i; double w[4]; i = 0; if (v[0] > v[1]) { w[0] = v[1]; w[1] = v[0]; i = 1; } else { w[0] = v[0]; w[1] = v[1]; } if (v[2] > v[3]) { w[2] = v[3]; w[3] = v[2]; } else { w[2] = v[2]; w[3] = v[3]; } if (w[0] > w[2]) { v[0] = w[2]; v[1] = w[0]; if (i == 0) { i = 4; } } else { v[0] = w[0]; v[1] = w[2]; } if (w[1] > w[3]) { v[3] = w[1]; v[2] = w[3]; if (i == 1) { i = 3; } } else { v[3] = w[3]; v[2] = w[1]; if (i == 1) { i = 5; } } if (v[1] > v[2]) { w[1] = v[1]; v[1] = v[2]; v[2] = w[1]; if (i == 4) { i = 2; } if (i == 5) { i = 1; } } else { if (i == 4) { i = 1; } if (i == 5) { i = 2; } } return i; } static long get_main_diagonal(THMCONST double rec_lattice[3][3]) { long i, shortest; double length, min_length; double main_diag[3]; shortest = 0; multiply_matrix_vector_di3(main_diag, rec_lattice, main_diagonals[0]); min_length = norm_squared_d3(main_diag); for (i = 1; i < 4; i++) { multiply_matrix_vector_di3(main_diag, rec_lattice, main_diagonals[i]); length = norm_squared_d3(main_diag); if (min_length > length) { min_length = length; shortest = i; } } return shortest; } static double norm_squared_d3(const double a[3]) { return a[0] * a[0] + a[1] * a[1] + a[2] * a[2]; } static void multiply_matrix_vector_di3(double v[3], THMCONST double a[3][3], const long b[3]) { long i; double c[3]; for (i = 0; i < 3; i++) { c[i] = a[i][0] * b[0] + a[i][1] * b[1] + a[i][2] * b[2]; } for (i = 0; i < 3; i++) { v[i] = c[i]; } } static double _f(const long n, const long m, const double omega, const double vertices_omegas[4]) { return ((omega - vertices_omegas[m]) / (vertices_omegas[n] - vertices_omegas[m])); } static double _J(const long i, const long ci, const double omega, const double vertices_omegas[4]) { switch (i) { case 0: return _J_0(); case 1: switch (ci) { case 0: return _J_10(omega, vertices_omegas); case 1: return _J_11(omega, vertices_omegas); case 2: return _J_12(omega, vertices_omegas); case 3: return _J_13(omega, vertices_omegas); } case 2: switch (ci) { case 0: return _J_20(omega, vertices_omegas); case 1: return _J_21(omega, vertices_omegas); case 2: return _J_22(omega, vertices_omegas); case 3: return _J_23(omega, vertices_omegas); } case 3: switch (ci) { case 0: return _J_30(omega, vertices_omegas); case 1: return _J_31(omega, vertices_omegas); case 2: return _J_32(omega, vertices_omegas); case 3: return _J_33(omega, vertices_omegas); } case 4: return _J_4(); } warning_print("******* Warning *******\n"); warning_print(" J is something wrong. \n"); warning_print("******* Warning *******\n"); warning_print("(line %d, %s).\n", __LINE__, __FILE__); return 0; } static double _I(const long i, const long ci, const double omega, const double vertices_omegas[4]) { switch (i) { case 0: return _I_0(); case 1: switch (ci) { case 0: return _I_10(omega, vertices_omegas); case 1: return _I_11(omega, vertices_omegas); case 2: return _I_12(omega, vertices_omegas); case 3: return _I_13(omega, vertices_omegas); } case 2: switch (ci) { case 0: return _I_20(omega, vertices_omegas); case 1: return _I_21(omega, vertices_omegas); case 2: return _I_22(omega, vertices_omegas); case 3: return _I_23(omega, vertices_omegas); } case 3: switch (ci) { case 0: return _I_30(omega, vertices_omegas); case 1: return _I_31(omega, vertices_omegas); case 2: return _I_32(omega, vertices_omegas); case 3: return _I_33(omega, vertices_omegas); } case 4: return _I_4(); } warning_print("******* Warning *******\n"); warning_print(" I is something wrong. \n"); warning_print("******* Warning *******\n"); warning_print("(line %d, %s).\n", __LINE__, __FILE__); return 0; } static double _n(const long i, const double omega, const double vertices_omegas[4]) { switch (i) { case 0: return _n_0(); case 1: return _n_1(omega, vertices_omegas); case 2: return _n_2(omega, vertices_omegas); case 3: return _n_3(omega, vertices_omegas); case 4: return _n_4(); } warning_print("******* Warning *******\n"); warning_print(" n is something wrong. \n"); warning_print("******* Warning *******\n"); warning_print("(line %d, %s).\n", __LINE__, __FILE__); return 0; } static double _g(const long i, const double omega, const double vertices_omegas[4]) { switch (i) { case 0: return _g_0(); case 1: return _g_1(omega, vertices_omegas); case 2: return _g_2(omega, vertices_omegas); case 3: return _g_3(omega, vertices_omegas); case 4: return _g_4(); } warning_print("******* Warning *******\n"); warning_print(" g is something wrong. \n"); warning_print("******* Warning *******\n"); warning_print("(line %d, %s).\n", __LINE__, __FILE__); return 0; } /* omega < omega1 */ static double _n_0(void) { return 0.0; } /* omega1 < omega < omega2 */ static double _n_1(const double omega, const double vertices_omegas[4]) { return (_f(1, 0, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) * _f(3, 0, omega, vertices_omegas)); } /* omega2 < omega < omega3 */ static double _n_2(const double omega, const double vertices_omegas[4]) { return ( _f(3, 1, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) + _f(3, 0, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) + _f(3, 0, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) * _f(1, 2, omega, vertices_omegas)); } /* omega2 < omega < omega3 */ static double _n_3(const double omega, const double vertices_omegas[4]) { return (1.0 - _f(0, 3, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(2, 3, omega, vertices_omegas)); } /* omega4 < omega */ static double _n_4(void) { return 1.0; } /* omega < omega1 */ static double _g_0(void) { return 0.0; } /* omega1 < omega < omega2 */ static double _g_1(const double omega, const double vertices_omegas[4]) { return (3 * _f(1, 0, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) / (vertices_omegas[3] - vertices_omegas[0])); } /* omega2 < omega < omega3 */ static double _g_2(const double omega, const double vertices_omegas[4]) { return ( 3 / (vertices_omegas[3] - vertices_omegas[0]) * (_f(1, 2, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) + _f(2, 1, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas))); } /* omega3 < omega < omega4 */ static double _g_3(const double omega, const double vertices_omegas[4]) { return (3 * _f(1, 3, omega, vertices_omegas) * _f(2, 3, omega, vertices_omegas) / (vertices_omegas[3] - vertices_omegas[0])); } /* omega4 < omega */ static double _g_4(void) { return 0.0; } static double _J_0(void) { return 0.0; } static double _J_10(const double omega, const double vertices_omegas[4]) { return (1.0 + _f(0, 1, omega, vertices_omegas) + _f(0, 2, omega, vertices_omegas) + _f(0, 3, omega, vertices_omegas)) / 4; } static double _J_11(const double omega, const double vertices_omegas[4]) { return _f(1, 0, omega, vertices_omegas) / 4; } static double _J_12(const double omega, const double vertices_omegas[4]) { return _f(2, 0, omega, vertices_omegas) / 4; } static double _J_13(const double omega, const double vertices_omegas[4]) { return _f(3, 0, omega, vertices_omegas) / 4; } static double _J_20(const double omega, const double vertices_omegas[4]) { return (_f(3, 1, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) + _f(3, 0, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) * (1.0 + _f(0, 3, omega, vertices_omegas)) + _f(3, 0, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) * _f(1, 2, omega, vertices_omegas) * (1.0 + _f(0, 3, omega, vertices_omegas) + _f(0, 2, omega, vertices_omegas))) / 4 / _n_2(omega, vertices_omegas); } static double _J_21(const double omega, const double vertices_omegas[4]) { return (_f(3, 1, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) * (1.0 + _f(1, 3, omega, vertices_omegas) + _f(1, 2, omega, vertices_omegas)) + _f(3, 0, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) * (_f(1, 3, omega, vertices_omegas) + _f(1, 2, omega, vertices_omegas)) + _f(3, 0, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) * _f(1, 2, omega, vertices_omegas) * _f(1, 2, omega, vertices_omegas)) / 4 / _n_2(omega, vertices_omegas); } static double _J_22(const double omega, const double vertices_omegas[4]) { return (_f(3, 1, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) + _f(3, 0, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) + _f(3, 0, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) * _f(1, 2, omega, vertices_omegas) * (_f(2, 1, omega, vertices_omegas) + _f(2, 0, omega, vertices_omegas))) / 4 / _n_2(omega, vertices_omegas); } static double _J_23(const double omega, const double vertices_omegas[4]) { return (_f(3, 1, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) * _f(3, 1, omega, vertices_omegas) + _f(3, 0, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) * (_f(3, 1, omega, vertices_omegas) + _f(3, 0, omega, vertices_omegas)) + _f(3, 0, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) * _f(1, 2, omega, vertices_omegas) * _f(3, 0, omega, vertices_omegas)) / 4 / _n_2(omega, vertices_omegas); } static double _J_30(const double omega, const double vertices_omegas[4]) { return (1.0 - _f(0, 3, omega, vertices_omegas) * _f(0, 3, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(2, 3, omega, vertices_omegas)) / 4 / _n_3(omega, vertices_omegas); } static double _J_31(const double omega, const double vertices_omegas[4]) { return (1.0 - _f(0, 3, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(2, 3, omega, vertices_omegas)) / 4 / _n_3(omega, vertices_omegas); } static double _J_32(const double omega, const double vertices_omegas[4]) { return (1.0 - _f(0, 3, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(2, 3, omega, vertices_omegas) * _f(2, 3, omega, vertices_omegas)) / 4 / _n_3(omega, vertices_omegas); } static double _J_33(const double omega, const double vertices_omegas[4]) { return (1.0 - _f(0, 3, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(2, 3, omega, vertices_omegas) * (1.0 + _f(3, 0, omega, vertices_omegas) + _f(3, 1, omega, vertices_omegas) + _f(3, 2, omega, vertices_omegas))) / 4 / _n_3(omega, vertices_omegas); } static double _J_4(void) { return 0.25; } static double _I_0(void) { return 0.0; } static double _I_10(const double omega, const double vertices_omegas[4]) { return (_f(0, 1, omega, vertices_omegas) + _f(0, 2, omega, vertices_omegas) + _f(0, 3, omega, vertices_omegas)) / 3; } static double _I_11(const double omega, const double vertices_omegas[4]) { return _f(1, 0, omega, vertices_omegas) / 3; } static double _I_12(const double omega, const double vertices_omegas[4]) { return _f(2, 0, omega, vertices_omegas) / 3; } static double _I_13(const double omega, const double vertices_omegas[4]) { return _f(3, 0, omega, vertices_omegas) / 3; } static double _I_20(const double omega, const double vertices_omegas[4]) { return (_f(0, 3, omega, vertices_omegas) + _f(0, 2, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) * _f(1, 2, omega, vertices_omegas) / (_f(1, 2, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) + _f(2, 1, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas))) / 3; } static double _I_21(const double omega, const double vertices_omegas[4]) { return (_f(1, 2, omega, vertices_omegas) + _f(1, 3, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) / (_f(1, 2, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) + _f(2, 1, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas))) / 3; } static double _I_22(const double omega, const double vertices_omegas[4]) { return (_f(2, 1, omega, vertices_omegas) + _f(2, 0, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) * _f(1, 2, omega, vertices_omegas) / (_f(1, 2, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) + _f(2, 1, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas))) / 3; } static double _I_23(const double omega, const double vertices_omegas[4]) { return (_f(3, 0, omega, vertices_omegas) + _f(3, 1, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas) * _f(2, 1, omega, vertices_omegas) / (_f(1, 2, omega, vertices_omegas) * _f(2, 0, omega, vertices_omegas) + _f(2, 1, omega, vertices_omegas) * _f(1, 3, omega, vertices_omegas))) / 3; } static double _I_30(const double omega, const double vertices_omegas[4]) { return _f(0, 3, omega, vertices_omegas) / 3; } static double _I_31(const double omega, const double vertices_omegas[4]) { return _f(1, 3, omega, vertices_omegas) / 3; } static double _I_32(const double omega, const double vertices_omegas[4]) { return _f(2, 3, omega, vertices_omegas) / 3; } static double _I_33(const double omega, const double vertices_omegas[4]) { return (_f(3, 0, omega, vertices_omegas) + _f(3, 1, omega, vertices_omegas) + _f(3, 2, omega, vertices_omegas)) / 3; } static double _I_4(void) { return 0.0; } phonopy-2.13.1/c/tetrahedron_method.h000066400000000000000000000043061420207747400175560ustar00rootroot00000000000000/* Copyright (C) 2014 Atsushi Togo */ /* All rights reserved. */ /* This file was originally part of spglib and is part of kspclib. */ /* Redistribution and use in source and binary forms, with or without */ /* modification, are permitted provided that the following conditions */ /* are met: */ /* * Redistributions of source code must retain the above copyright */ /* notice, this list of conditions and the following disclaimer. */ /* * Redistributions in binary form must reproduce the above copyright */ /* notice, this list of conditions and the following disclaimer in */ /* the documentation and/or other materials provided with the */ /* distribution. */ /* * Neither the name of the kspclib project nor the names of its */ /* contributors may be used to endorse or promote products derived */ /* from this software without specific prior written permission. */ /* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */ /* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */ /* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */ /* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */ /* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */ /* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */ /* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */ /* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */ /* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */ /* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */ /* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */ /* POSSIBILITY OF SUCH DAMAGE. */ #ifndef __tetrahedron_method_H__ #define __tetrahedron_method_H__ #ifndef THMCONST #define THMCONST #endif void thm_get_relative_grid_address(long relative_grid_address[24][4][3], THMCONST double rec_lattice[3][3]); void thm_get_all_relative_grid_address(long relative_grid_address[4][24][4][3]); double thm_get_integration_weight(const double omega, THMCONST double tetrahedra_omegas[24][4], const char function); #endif phonopy-2.13.1/conda/000077500000000000000000000000001420207747400143655ustar00rootroot00000000000000phonopy-2.13.1/conda/.binstar.yml000066400000000000000000000055011420207747400166310ustar00rootroot00000000000000 ## The package attribure specifies a binstar package namespace to build the package to. ## This can be specified here or on the command line package: phonopy ## You can also specify the account to upload to, ## you must be an admin of that account, this ## defaults to your user account # user: USERNAME #=============================================================================== # Build Matrix Options # Thes options may be a single item, a list or empty # The resulting number of builds is [platform * engine * env] #=============================================================================== ## The platforms to build on. ## platform defaults to linux-64 # platform: # - linux-64 # - linux-32 ## The engine are the inital conda packages you want to run with engine: - python=2 - python=3 ## The env param is an environment variable list env: - GIT_BRANCH=master #=============================================================================== # Scrip options # Thes options may be broken out into the before_script, script and after_script # or not, that is up to you #=============================================================================== ## Run before the script before_script: - conda install anaconda-client --yes ## Put your main computations here! script: - conda update -n root conda conda-build --yes - GIT_BRANCH=`git branch |grep '^*'|sed -e 's/^*\s\?//' -e 's/(HEAD [a-z ]* \(.*\))$/\1/'` - conda build . ## This will run after the script regardless of the result of script ## BINSTAR_BUILD_RESULT=[succcess|failure] after_script: - echo "The build was a $BINSTAR_BUILD_RESULT" | tee artifact1.txt ## This will be run only after a successfull build after_success: - echo "after_success!" ## This will be run only after a build failure after_failure: - echo "after_failure!" #=============================================================================== # Build Results # Build results are split into two categories: artifacts and targets # You may omit either key and stiff have a successfull build # They may be a string, list and contain any bash glob #=============================================================================== ## Build Artifacts: upload anything you want! ## Your build artifacts will be put into the website ## http://artifacts.build.binstar.info/USERNAME/PACKGE_NAME/BUILD_NO ## You can store all logs or any derived data here ## Remember, the site http://artifacts.build.binstar.info is NOT secure and does not ## require a user to log in to view # build_artifacts: # - *.log ## Build Targets: Upload these files to your binstar package ## build targets may be a list of files (globs allows) to upload ## The special build targets 'conda' and 'pypi' may be used to ## upload conda builds ## e.g. conda is an alias for /opt/anaconda/conda-bld//*.tar.bz2 build_targets: - conda phonopy-2.13.1/conda/anaconda_deploy.sh000077500000000000000000000013061420207747400200440ustar00rootroot00000000000000#!/bin/bash export LBL=$1 export TKN=$2 export GIT_BRANCH=$3 cd conda sed s/version_from_shell/`git describe --tags --dirty | sed -e 's/-\(.*\)-g.*/+\1/' -e 's/^[vr]//g' -e 's/rc-/rc./' -e 's/-dirty//'`/ meta.yaml > meta.tmp.yaml mv meta.tmp.yaml meta.yaml echo "-----------------------" echo "GIT_BRANCH: $GIT_BRANCH" echo "-----------------------" cd .. conda install -c https://conda.anaconda.org/conda-forge conda-build anaconda-client --yes conda build conda -c https://conda.anaconda.org/conda-forge --no-anaconda-upload TRG=`conda build conda -c https://conda.anaconda.org/conda-forge --output |sed -e 's/--/-*-/'` echo "Uploading: $TRG" anaconda --token $TKN upload --skip-existing --label $LBL $TRG phonopy-2.13.1/conda/bld.bat000066400000000000000000000003661420207747400156230ustar00rootroot00000000000000cd python "%PYTHON%" setup.py install if errorlevel 1 exit 1 :: Add more build steps here, if they are necessary. :: See :: http://docs.continuum.io/conda/build.html :: for a list of environment variables that are set during the build process. phonopy-2.13.1/conda/build.sh000066400000000000000000000004131420207747400160160ustar00rootroot00000000000000#!/bin/bash git checkout $GIT_BRANCH ./get_nanoversion.sh $PYTHON setup.py install # Add more build steps here, if they are necessary. # See # http://docs.continuum.io/conda/build.html # for a list of environment variables that are set during the build process. phonopy-2.13.1/conda/meta.yaml000066400000000000000000000031231420207747400161760ustar00rootroot00000000000000package: name: phonopy version: version_from_shell source: git_url: https://github.com/phonopy/phonopy.git git_branch: {{ environ.get('GIT_BRANCH', 'master') }} build: script_env: - GIT_BRANCH #preserve_egg_dir: True #entry_points: # Put any entry points (scripts to be generated automatically) here. The # syntax is module:function. For example # # - elastic = elastic:main # # Would create an entry point called elastic that calls elastic.main() # If this is a new build for the same version, increment the build # number. If you do not include this key, it defaults to 0. number: 0 requirements: build: - python - pip - numpy>=1.11 - matplotlib-base>=2.0.0 - pyyaml - h5py - spglib - scipy run: - python - pip - numpy>=1.11 - matplotlib-base>=2.0.0 - pyyaml - h5py - spglib - scipy test: # Python imports imports: - phonopy # commands: # # You can put test commands to be run here. Use this to test that the # # entry points work. # - cd example/MgO # - phonopy -f vasprun.xml-001 vasprun.xml-002 # - phonopy -p band.conf # - phonopy -p --nac band.conf # You can also put a file called run_test.py in the recipe that will be run # at test time. # requires: # Put any additional test requirements here. For example # - nose about: home: https://phonopy.github.io/phonopy/ license: BSD summary: 'Phonon calculation with finite displacements method.' # See # http://docs.continuum.io/conda/build.html for # more information about meta.yaml phonopy-2.13.1/dev-requirements.txt000066400000000000000000000000061420207747400173350ustar00rootroot00000000000000numpy phonopy-2.13.1/doc/000077500000000000000000000000001420207747400140465ustar00rootroot00000000000000phonopy-2.13.1/doc/Al-QHA.png000066400000000000000000003304611420207747400155260ustar00rootroot00000000000000‰PNG  IHDR@{‰VnsBIT|dˆ pHYsaa¨?§i IDATxœìÝy˜VeÁ?ðà(h šZ®øúŠâ–û®IjAŠ „¢‚© n`X¸‘Š ©‰&iišKöºY™å«h*úËs™ß'´‘efæ Ï|>×5Wq–™ïs®¦3Ïó=÷}WÕÕÕÕ ‚T—`IS€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GBiÞ{|uÖYÙ{ï½³Æk¤ºº:^xaƒçÕÕÕ¥G©®®Î€ýó|ðÁì´ÓNYi¥•²Æk¤OŸ>yë­·>ËK€%¦wïÞ©®®^è×SO=•$=zt¶Ûn»tìØ1mÛ¶Ík¬‘C=4Ï>ûlɯ€J·8ïáóþíÊ+¯L×®]Ó®]»téÒ%]tQæÌ™³4^ÐÊ(@(Í´iÓ2vìØÌž=;‡zh’¤ªªªÁó®¾úê¼òÊ+>>I}ôÑì»ï¾Ygur÷ÝwçòË/σ>˜=öØ#}ôÑâ¿XB† –É“'×ûzòÉ'Ó©S§¬¿þúÙ~ûí“$ÿú׿rä‘Gf„ ùõ¯Ë/¿}z®¿þúÏ™:ujÎ=÷ÜÜ|óÍÿÁ݃N×®]3qâÄTW½ßFm”wÞ9ãÇÏÉ'Ÿ¼x/–.]º¤K—.õ¶=ú裙6mZÎ;ï¼?46lX½cvÚi§ì´ÓNÙxãó£ý¨Q£)`q4õ=\CïߦOŸžáÇçÄOÌðáÓ$=zôÈìÙ³3tèÐ 80ݺu[ò/h5Œ¡E¨««kÔq}ûöÍÞ{ïƒ>¸Ñßû7ÞÈÓO?ãŽ;îãò#)>0ÚtÓMó“Ÿü¤Éy 9Œ7.ÕÕÕ9þøãy\ÇŽ›)ó®¡÷o¿øÅ/2kÖ¬ôéÓ§Þö>}ú¤®®.“&MZ"Y€ÖË–×_}ž~úé¼ð M:ïÏþs’d«­¶šoß–[n™'žxb‰ä€%éwÞÉĉ³Ç{dƒ 6˜oÿܹsS[[›ÿ÷ÿþ_Î9眬±ÆéÝ»wó€hÌû·yïÕ¶ÜrËzÛ×^{ítêÔ)Ï=÷ÜRÍT>Ë„7Þx#ƒ ʨQ£²ÖZk5éÜéÓ§'IV[mµùö­¶Újïÿ´iÓ¦åþûïφn˜öíÛ7=4ÍæÃ?ÌÔ©Sóå/9:u*;Î1a„̜9s¡£?VZi¥×±ZýõóÀd£6Zè÷s_X6TÂ=­±ïߦOŸžVXa÷¥Ž;z¯P*á¾Æ²MÂñ«_ý*»ï¾{£Ž}æ™g8cQN>ùä|éK_Ê 'œ°8ñia‹öÝÿý9öØc—øÏ`é¹å–[rÌ1Ç”c‰7n\:uê´Ð5¯&Ožœ9sædêÔ©ùþ÷¿ŸÝwß==ôP¾øÅ/.ðx÷5€e˲|O[šïß÷4€eѲ|_cÙ¦a‰èÚµk£1OЧT›bâĉ¹ÿþûóØc¥¦¦¦Þ¾Y³fåwÞÉJ+­”6mü?çÕW_=IòöÛoÏ·ïí·ßþxÿ§Í{Šö–[n±ðÞ" 80£G.;F‹æ5Ì5j˜k´hÏ?ÿ|Ž=öØEŽ€X–<ûì³ùÝï~—¦mÛ¶ ûÔÛ÷§?ýéãýŸ6ïðnݺe›m¶ù,/¡¢uèÐÁõi€kÔ0רa®Qã|úÓeÕ¸qã’¤ÑOζk×.›o¾y¦NºÈc÷µ†ø]k˜k´h®OÃ\£ÆYVïiMyÿ6oígŸ}6;ì°ÃÇÇýãÿÈôéÓ½WûŒü®5Ì5j˜kÔ0רq–ÕûË>-^ïÞ½Ó³gÏzÛêêêÒ³gÏzè¡9í´Ó²Å[,ôüõÖ[/;ì°Cn¹å– 4(ÕÕÕIŠ©C^|ñÅœqÆK5?4ŬY³rË-·dÇwÌæ›oÞ¨sÞ}÷Ý<óÌ3Ùi§–r:X´¦¼Ûwß}Ó®]»Üxãõ o¼1UUU9äCš5;Py ”ê¾ûîËû￟wß}7Iñ´Ðĉ“$ûï¿Ú·oŸÎ;§sçÎ <½õÖK=êmkÓ¦MvÛm·<øàƒoûÎw¾“½öÚ+GydN9唼ùæ›9ûì³³å–[¦OŸ>KéÕ@ÓMš4)3fÌXàèwÞy'tPŽ:ê¨tëÖ-mÛ¶Í‹/¾˜Ë/¿<~øaÎ?ÿüК4ô®)ïß:v옡C‡æ¼óÎËj«­–½öÚ+¿ýíosá…¦oß¾éÚµëÒA@ES€Pª~ýúåµ×^KR,F~ÇwäŽ;îHUUU^}õÕl°ÁMþžµµµ©­­­·m×]wͽ÷Þ›aÆ堃ÊŠ+®˜<0#GŽ\èÜêP†ñãÇgå•WÎÑG=ß¾öíÛgã7ΕW^™×_=sæÌÉÚk¯ž={æÇ?þ±ŠXê–ô{¸sÏ=7«¬²J®¾úêŒ5*묳NÎ9çœ 2diÄZ¥zõÕWûÜO— mßsÏ=³çž{.öÏcÁzõêUv„Ï5j˜kÔ0רõ¸ÿþûºoùå—Ïøñã›1Mëãw­a®Ñ¢¹> s–m‹ûnaïÓ’dÀ€0`ÀâFb!ü®5Ì5j˜kÔ0×Z¶ê²Ë67ú†¹F sæAóð»Ö0×hÑ\Ÿ†¹FÐ<ü®5Ì5j˜kÔ0×Z6Pq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€GTPq @ÅQ€@ ñâ‹e'¨ h!ì°ä¼ürÙ hí Ð|ðArï½e§€%cΜdȲSÐÚ)@ øñ“÷ß/;,W]•¼ôRÙ)hí ÐŒ›tï^v øìþö·dذäÈ#ËNBk§€’=÷\òÄÉ¡‡–>»3ÏLÚµKúõ+; 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First a basic input file is written, that is converted to an inp.xml via the Fleur input generator inpgen. The input file starts with a comment line describing the calculation. From there, a multitude of options can be specified by namelists starting with '&' and ending with '/'. Normally, the lattice information would be set preferably by tags like 'fcc' etc. and the corresponding necessary lattice constants. For further information, consult the inpgen documentation under 'User Guide --> Reference --> The input generator' on flapw.de. An important thing to note is: The bravais matrix needs to be set directly via the second method proposed in the reference. The complete overhead to constuct the bravais matrix from only the lattice tag and constants in not (yet) programmed into the phonopy interface. The supercell will be written in the same fashion, while the rest of the inpgen file is merely copied over. Also: For phonopy to be able to correctly extract the necessary quantities from the input file, a mandatory comment '! a1' needs to be put at the end of the first line of the Bravais matrix and '! num atoms' after the atom count. How to run ---------- A procedure of a Fleur-phonopy calculation may look as follows: 1) Read a Fleur input file and create supercells with the :ref:`Fleur_mode` option:: % phonopy --fleur -d --dim="a b c" -c fleur_inpgen In this example several axbxc supercells are created. ``supercell.in`` and ``supercell-XXX.in`` (``XXX`` enumerating the necessary displacements) give the perfect and displaced supercells respectively. ``phonopy_disp.yaml`` is also generated. This file contains information on displacements. The supercell files ``supercell-XXX.in`` should be stored in subfolders e.g. ``disp-XXX``, then Fleur calculations are executed in these directories. 2) Calculate forces on atoms in the supercells with displacements. First run the fleur inpgen with the '-f supercell-XXX.in' option The resulting inp.xml is then run by the fleur command itself. After successfull convergence, set the tag 'l_f' in the inp.xml to "T" and add 'f_level="n"' behind it with n from {0,1,2,3}. This optional tag ensures the write-out of the 'FORCES' file and setting it to {1,2,3} calculates additional refined force contibutions. 3) Create ``FORCE_SETS`` by:: % phonopy --fleur -f disp-001/FORCES disp-002/FORCES ... To run this command, ``phonopy_disp.yaml`` has to be located in same directory because the atomic displacements need to be written into the FORCE_SETS file. See some more detail at :ref:`Fleur_force_sets_option`. An example for fcc Al with a 2x2x2 supercell and only one necessary displacement is found in ``example/Al-Fleur``. 4) Run the post-process of phonopy with the Fleur input file for the unit cell used in step 1:: % phonopy --fleur -c fleur_inpgen -p band.conf if you prepared a band.conf file or:: % phonopy --fleur -c fleur_inpgen --dim="2 2 2" [other-OPTIONS] [setting-file] if you want to set the path directly or specify a different file. phonopy-2.13.1/doc/Makefile000066400000000000000000000011721420207747400155070ustar00rootroot00000000000000# Minimal makefile for Sphinx documentation # # You can set these variables from the command line, and also # from the environment for the first two. SPHINXOPTS ?= SPHINXBUILD ?= sphinx-build SOURCEDIR = . 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%ïÜ©Ø]"5Ë8ù$"u™ˆädZØCÌô³>×uaÃeY¡:§¿8ùOŒ»t]âIEND®B`‚phonopy-2.13.1/doc/README.md000066400000000000000000000014361420207747400153310ustar00rootroot00000000000000# How to write phonopy documentation This directory contains python-sphinx documentation source. ## How to compile ``` make html ``` ## Source files * `conf.py` contains the sphinx setting confiuration. * `*.rst` are the usual sphinx documentation source and the filenames without `.rst` are the keys to link from toctree mainly in `index.rst`. * `*.inc` are the files included in the other `*.rst` files. ## How to publish Web page files are copied to `gh-pages` branch. At the phonopy github top directory, ``` git checkout gh-pages rm -r .buildinfo .doctrees * ``` From the directory the sphinx doc is complied, ``` rsync -avh _build/ / ``` Again, at the phonopy github top directory, ``` git add . git commit -a -m "Update documentation ..." git push ``` phonopy-2.13.1/doc/Si-DOS.png000066400000000000000000000724161420207747400155640ustar00rootroot00000000000000‰PNG  IHDR€à5ÑÜägAMA± üa cHRMz&€„ú€èu0ê`:˜pœºQ<bKGDÿÿÿ ½§“ pHYsÂÂnÐu>tIMEäiu8ñs¸IDATxÚíÝwxTÕú6àgOKï"ФJ± E±`À~¿c ÅŠ< РТ€±¢ˆ4é½%¤'3™LÝûûc9CBH™ÌÞ™yîëâŠ&3ÉÚ™$óÌ»Öz—¤(Š"""" :µ@DDDDþÅHDDDd‰ˆˆˆ‚  Qa$""" 2 €DDDDA†ˆˆˆ(È0@"""¢ ÃHDDDd‰ˆˆˆ‚  Qa$""" 2 €DDDDA†ˆˆˆ(È0@"""¢ ÃHDDDd‰ˆˆˆ‚  Qa$""" 2 €DDDDA†ˆˆˆ(È0@"""¢ ÃHDDDd‰ˆˆˆ‚  Qa$""" 2 €DDDDA†ˆˆˆ(È0@"""¢ ÃHDDDd‰ˆˆˆ‚  Qa$""" 2 €DDDDA†ˆˆˆ(È0@"""¢ ÃHDDDd‰ˆˆˆ‚  Qa$""" 2 €DDDDA†ˆˆˆ(È0@"""¢ ÃHDDDd‰ˆˆˆ‚  Qa$""" 2 €DDDDA†ˆˆˆ(ÈÔ@CvòäIäççÃd2©=¿$  (ŠÚCQåÚyÝÁ#˜¯¾ßq^wp]78NÄÅÅᢋ.R{(ªa¬%EQ0þ||üñÇHHHø_ I’P\\ ˆŽŽøë-{Ý.— ………ˆ…Á`Škçu×u{®=XÇyÝÁuÝ.— YYY¸ï¾û0cÆ o6 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YYŻ©¢Âýár63¥ @û[$›¬,»æ¹ôôD÷@1c`œÀgÎh²Žw¥±s£‡Àâaï½§M•Î\))Œ ˆ‡¬,íÞ^Z:²ŸÛÞ0ÎRU%²zu|žëDF`ñ°Ü\;?9¼ÉL~¹DC ˜ç“lX3€gXx€gXx€gXx€gXx€gXxVR–+¯¼RþéŸþI:::ýT\‚¤,“'O–‡~X€¬[·N~õ«_%ú)¸IXvîÜ)­­­òÜsÏI(’õë׋ßï—|ðŒIXDD€<üðîðÒÖÖ&ëׯ—””yðÁåwÞIôÓCҧÇK]]ÔÕÕ‰ˆH8–}ûöÉš5kdîܹrðàÁ?CNIXvïÞ->ú¨ȲeËdëÖ­²fÍÙ¹s§„B!©­­•}ûöI^^žlܸ1ÑO€Cj¢ŸÀhòû5Ù°aƒ<ðÀ²zõê¨Ç-[¶LyäÙ´iÓX?EçÔåñÇ—oûÛ²téÒó>öᇖ 6ŒÁ³p¡’ºKØ3Ï<#uuu²nݺ³k±8p@Ö­[s } ë§à’:°¼òÊ+òÀHKK‹äå剈H~~¾477ËÚµk™Úð¸¤,O?ý´¬_¿^öíÛwö¶ŠŠ Ù¿¿|ë[ß’'Ÿ|2ÏÀù$u`©ªª’oûÛ1ï{ðÁ¥¶¶vŒŸ€‹‘Ô¥¼¼\öîÝó¾}ûöIEEÅ?##©Ë#<"Ï<óŒüøÇ?>;è¾££C^xáyöÙgå‘GIð3p.I=­ñO [ 0.50 0.00 0.50] [ 0.50 0.00 0.50] --> [ 0.50 0.25 0.75] [ 0.50 0.25 0.75] --> [ 0.37 0.38 0.75] [ 0.38 0.38 0.75] --> [ 0.00 0.00 0.00] [ 0.00 0.00 0.00] --> [ 0.50 0.50 0.50] [ 0.50 0.50 0.50] --> [ 0.63 0.25 0.63] [ 0.62 0.25 0.62] --> [ 0.50 0.25 0.75] [ 0.50 0.25 0.75] --> [ 0.50 0.50 0.50] [ 0.50 0.50 0.50] --> [ 0.37 0.37 0.75] [ 0.62 0.25 0.62] --> [ 0.50 -0.00 0.50] _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| |crystal-band| .. |crystal-band| image:: Si-crystal-band.png :width: 33% For further settings and command options, see the general Phonopy documentation :ref:`setting_tags` and :ref:`command_options`, respectively, and for examples, see :ref:`examples_link`. Non-analytical term correction (Optional) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ The workflow for a CRYSTAL-Phonopy calculation with :ref:`nac_tag` is outlined here using the NaCl example found in ``example/NaCl-CRYSTAL``. In this example, the CRYSTAL output file is ``crystal.o``. This is the default for the CRYSTAL interface, so, the ``-c crystal.o`` parameter is not needed. To activate non-analytical term correction, :ref:`born_file` is required. This file contains the Born effective charges and the dielectric tensor. They can be calculated with CRYSTAL. The recommended strategy is to carry out a Gamma-point frequency calculation with INTENS and INTCPHF. This produces all required quantities and also confirms that the structure optimization has converged to a true local minimum. (see the FREQCALC-INTENS-INTCPHF block in the beginning of ``crystal.o``) The workflow is very similar to the Si example below: 1) Create displaced supercells:: phonopy --crystal --dim="4 4 4" -d Note that now the CRYSTAL interface automatically creates the ``BORN`` file. It should look like this:: default 1.8126 0.0000 0.0000 0.0000 1.8126 0.0000 0.0000 0.0000 1.8126 1.0238 -0.0000 -0.0000 -0.0000 1.0238 0.0000 -0.0000 0.0000 1.0238 -1.0238 0.0000 0.0000 0.0000 -1.0238 0.0000 0.0000 0.0000 -1.0238 However, if you don't want to run a FREQCALC-INTENS-INTCPHF calculation, but have the necessary data from some other source, you can create the ``BORN`` file manually following the ``BORN`` format (:ref:`born_file`). 2) Create ``BORN`` file with ``phonopy-crystal-born`` script:: phonopy-crystal-born > BORN By default, ``phonopy-crystal-born`` looks for a file called crystal.o. File with some other name can be given as an argument to the script. The ``BORN`` file created by the script should look like this:: default 1.8126 0.0000 0.0000 0.0000 1.8126 0.0000 0.0000 0.0000 1.8126 1.0238 0.0000 0.0000 0.0000 1.0238 0.0000 0.0000 0.0000 1.0238 -1.0238 -0.0000 -0.0000 -0.0000 -1.0238 0.0000 -0.0000 0.0000 -1.0238 If you don't want to run a FREQCALC-INTENS-INTCPHF calculation, but have the necessary data from some other source, you can create the ``BORN`` file manually following the ``BORN`` format (:ref:`born_file`). 3) Run the supercell inputs with CRYSTAL as in the Si example above. 4) Collect forces:: phonopy --crystal -f supercell-*o 5) Calculate phonon dispersion data into band.yaml and save band.pdf, using non-analytical correction ``--nac``:: phonopy --crystal --dim="4 4 4" -p -s --nac band.conf |crystal-band-nac| .. |crystal-band-nac| image:: NaCl-crystal-band-NAC.png :width: 33% phonopy-2.13.1/doc/dftb+.rst000066400000000000000000000037221420207747400155760ustar00rootroot00000000000000.. _dftbp_interface: DFTB+ & phonopy calculation ========================================= How to run ----------- DFTB+ phonon band structures are created as follows: 1) Create a DFTB+ input file dftb_in.hsd that is set up to perform a single-point energy and force calculation for a structure which is named ``geo.gen``. The dftb_in.hsd file should turn on force evaluation by setting ``CalculateForces = Yes`` in its analysis block, and write the tagged results by enabling ``WriteResultsTag = Yes`` in its options. 2) Generate the the required set of structures and the ``phonopy_disp.yaml`` file by issuing the command :: % phonopy -d --dim="4 4 4" --dftb+ This example builds 4 x 4 x 4 supercell files. The undistorted supercell is stored in ``geo.genS``, while the required displacements are stored in files matching the pattern ``geo.genS-*``. Note that you have to increase the supercell dimension until you reach convergence of the band structure. 2) For each each ``geo.genS-*`` structure perform a DFTB+ calculations, retaining the resulting ``results.tag`` file. 3) Create the ``FORCE_SETS`` file with the command :: % phonopy -f disp-*/results.tag --dftb+ ... Where the location of all of the ``results.tag`` files is given on the command line. To run this command, the ``phonopy_disp.yaml`` file has to be located in the current directory, because the atomic displacements are written into the FORCE_SETS file. 4) Create a ``band.conf`` file to specify the path in the Brillouin zone you are interested in (see the phonopy documentation). Then post-process the phonopy data, either in the settings file (DIM) or by providing the dimensions of the the supercell repeat on the command line :: % phonopy -p band.conf --dim="4 4 4" --dftb+ 5) Create a band structure in gnuplot format :: % phonopy-bandplot --gnuplot band.yaml > band.dat All major phonopy options should be available for the DFTB+ interface. phonopy-2.13.1/doc/documentation.md000066400000000000000000000004451420207747400172440ustar00rootroot00000000000000# Documentation ```{toctree} :maxdepth: 1 install symmetry workflow examples input-files output-files setting-tags command-options dynamic-structure-factor Mode Grüneisen parameters qha interfaces auxiliary-tools external-tools phonopy-module formulation citation reference ``` phonopy-2.13.1/doc/dynamic-structure-factor.md000066400000000000000000000206021420207747400213260ustar00rootroot00000000000000(dynamic_structure_factor)= # Dynamic structure factor From Eq. (3.120) in the book "Thermal of Neutron Scattering", coherent one-phonon dynamic structure factor is given as ```{math} S(\mathbf{Q}, \nu, \omega)^{+1\text{ph}} = \frac{k'}{k} \frac{N}{\hbar} \sum_\mathbf{q} |F(\mathbf{Q}, \mathbf{q}\nu)|^2 (n_{\mathbf{q}\nu} + 1) \delta(\omega - \omega_{\mathbf{q}\nu}) \Delta(\mathbf{Q-q}), ``` ```{math} S(\mathbf{Q}, \nu, \omega)^{-1\text{ph}} = \frac{k'}{k} \frac{N}{\hbar} \sum_\mathbf{q} |F(\mathbf{Q}, \mathbf{q}\nu)|^2 n_{\mathbf{q}\nu} \delta(\omega + \omega_{\mathbf{q}\nu}) \Delta(\mathbf{Q-q}), ``` with ```{math} F(\mathbf{Q}, \mathbf{q}\nu) = \sum_j \sqrt{\frac{\hbar}{2 m_j \omega_{\mathbf{q}\nu}}} \bar{b}_j \exp\left( -\frac{1}{2} \langle |\mathbf{Q}\cdot\mathbf{u}(j0)|^2 \rangle \right) \exp[-i(\mathbf{Q-q})\cdot\mathbf{r}(j0)] \mathbf{Q}\cdot\mathbf{e}(j, \mathbf{q}\nu). ``` where {math}`\mathbf{Q}` is the scattering vector defined as {math}`\mathbf{Q} = \mathbf{k} - \mathbf{k}'` with incident wave vector {math}`\mathbf{k}` and final wavevector {math}`\mathbf{k}'`. Similarly, {math}`\omega=1/\hbar (E-E')` where {math}`E` and {math}`E'` are the energies of the incident and final particles. These follow the convention of the book "Thermal of Neutron Scattering". In some other text books, their definitions have opposite sign. {math}`\Delta(\mathbf{Q-q})` is defined so that {math}`\Delta(\mathbf{Q-q})=1` with {math}`\mathbf{Q}-\mathbf{q}=\mathbf{G}` and {math}`\Delta(\mathbf{Q-q})=0` with {math}`\mathbf{Q}-\mathbf{q} \neq \mathbf{G}` where {math}`\mathbf{G}` is any reciprocal lattice vector. Other variables are refered to {ref}`formulations` page. Note that the phase convention of the dynamical matrix given {ref}`here ` is used. This changes the representation of the phase factor in {math}`F(\mathbf{Q}, \mathbf{q}\nu)` from that given in the book "Thermal of Neutron Scattering", but the additional term {math}`\exp(i\mathbf{q}\cdot\mathbf{r})` comes from the different phase convention of the dynamical matrix or equivalently the eigenvector. For inelastic neutron scattering, {math}`\bar{b}_j` is the average scattering length over isotopes and spins. For inelastic X-ray scattering, {math}`\bar{b}_j` is replaced by atomic form factor {math}`f_j(\mathbf{Q})` and {math}`k'/k \sim 1`. Currently only {math}`S(\mathbf{Q}, \nu, \omega)^{+1\text{ph}}` is calcualted with setting {math}`N k'/k = 1` and the physical unit is {math}`\text{m}^2/\text{J}` when {math}`\bar{b}_j` is given in Angstrom. ## Usage Currently this feature is usable only from API. The following example runs with the input files in `example/NaCl`. ```python import numpy as np import phonopy from phonopy.phonon.degeneracy import degenerate_sets from phonopy.spectrum.dynamic_structure_factor import atomic_form_factor_WK1995 from phonopy.units import THzToEv def get_AFF_func(f_params): def func(symbol, Q): return atomic_form_factor_WK1995(Q, f_params[symbol]) return func def run( phonon, Qpoints, temperature, atomic_form_factor_func=None, scattering_lengths=None ): # Transformation to the Q-points in reciprocal primitive basis vectors Q_prim = np.dot(Qpoints, phonon.primitive_matrix) # Q_prim must be passed to the phonopy dynamical structure factor code. phonon.run_dynamic_structure_factor( Q_prim, temperature, atomic_form_factor_func=atomic_form_factor_func, scattering_lengths=scattering_lengths, freq_min=1e-3, ) dsf = phonon.dynamic_structure_factor q_cartesian = np.dot(dsf.qpoints, np.linalg.inv(phonon.primitive.get_cell()).T) distances = np.sqrt((q_cartesian ** 2).sum(axis=1)) print("# [1] Distance from Gamma point,") print("# [2-4] Q-points in cubic reciprocal space, ") print("# [5-8] 4 band frequencies in meV (becaues of degeneracy), ") print("# [9-12] 4 dynamic structure factors.") print("# For degenerate bands, dynamic structure factors are summed.") print("") # Use as iterator for Q, d, f, S in zip( Qpoints, distances, dsf.frequencies, dsf.dynamic_structure_factors ): bi_sets = degenerate_sets(f) # to treat for band degeneracy text = "%f " % d text += "%f %f %f " % tuple(Q) text += " ".join( ["%f" % (f[bi].sum() * THzToEv * 1000 / len(bi)) for bi in bi_sets] ) text += " " text += " ".join(["%f" % (S[bi].sum()) for bi in bi_sets]) print(text) if __name__ == "__main__": phonon = phonopy.load("phonopy_disp.yaml") # Q-points in reduced coordinates wrt cubic reciprocal space Qpoints = [ [2.970000, -2.970000, 2.970000], [2.950000, 2.950000, -2.950000], [2.930000, -2.930000, 2.930000], [2.905000, -2.905000, 2.905000], [2.895000, -2.895000, 2.895000], [2.880000, -2.880000, 2.880000], [2.850000, -2.850000, 2.850000], [2.810000, -2.810000, 2.810000], [2.735000, -2.735000, 2.735000], [2.660000, -2.660000, 2.660000], [2.580000, -2.580000, 2.580000], [2.500000, -2.500000, 2.500000], ] # Mesh sampling phonon calculation is needed for Debye-Waller factor. # This must be done with is_mesh_symmetry=False and with_eigenvectors=True. mesh = [11, 11, 11] phonon.run_mesh(mesh, is_mesh_symmetry=False, with_eigenvectors=True) temperature = 300 IXS = True if IXS: # For IXS, atomic form factor is needed and given as a function as # a parameter. # D. Waasmaier and A. Kirfel, Acta Cryst. A51, 416 (1995) # f(Q) = \sum_i a_i \exp((-b_i Q^2) + c # Q is in angstron^-1 # a1, b1, a2, b2, a3, b3, a4, b4, a5, b5, c f_params = { "Na": [ 3.148690, 2.594987, 4.073989, 6.046925, 0.767888, 0.070139, 0.995612, 14.1226457, 0.968249, 0.217037, 0.045300, ], # 1+ "Cl": [ 1.061802, 0.144727, 7.139886, 1.171795, 6.524271, 19.467656, 2.355626, 60.320301, 35.829404, 0.000436, -34.916604, ], } # 1- AFF_func = get_AFF_func(f_params) run(phonon, Qpoints, temperature, atomic_form_factor_func=AFF_func) else: # For INS, scattering length has to be given. # The following values is obtained at (Coh b) # https://www.nist.gov/ncnr/neutron-scattering-lengths-list run(phonon, Qpoints, temperature, scattering_lengths={"Na": 3.63, "Cl": 9.5770}) ``` The output of the script is like below. ``` # [1] Distance from Gamma point, # [2-4] Q-points in cubic reciprocal space, # [5-8] 4 band frequencies in meV (becaues of degeneracy), # [9-12] 4 dynamic structure factors. # For degenerate bands, dynamic structure factors are summed. 0.009132 2.970000 -2.970000 2.970000 0.990754 1.650964 19.068021 30.556134 0.000000 711.927936 0.000000 16.080929 0.015219 2.950000 2.950000 -2.950000 1.649715 2.748809 19.026010 30.498821 0.000000 264.609349 0.000000 16.311203 0.021307 2.930000 -2.930000 2.930000 2.306414 3.842450 18.964586 30.414407 0.000000 139.450488 0.000000 16.565746 0.028917 2.905000 -2.905000 2.905000 3.122869 5.200999 18.863220 30.273465 0.000000 78.943639 0.000000 16.915297 0.031961 2.895000 -2.895000 2.895000 3.447777 5.741079 18.815865 30.206915 0.000000 65.752890 0.000000 17.063832 0.036526 2.880000 -2.880000 2.880000 3.933076 6.546928 18.738420 30.097099 0.000000 51.716404 0.000000 17.294665 0.045658 2.850000 -2.850000 2.850000 4.895250 8.140375 18.563906 29.845228 0.000000 35.091618 0.000000 17.778807 0.057833 2.810000 -2.810000 2.810000 6.157511 10.217162 18.300255 29.453883 0.000000 23.986023 0.000000 18.445572 0.080662 2.735000 -2.735000 2.735000 8.440395 13.901752 17.738201 28.593810 0.000000 15.786835 0.000000 19.578157 0.103491 2.660000 -2.660000 2.660000 10.558805 17.073109 17.174759 27.604416 0.000000 0.000000 14.340197 20.001530 0.127842 2.580000 -2.580000 2.580000 12.497501 16.203294 19.926554 26.474368 0.000000 0.000000 18.795768 17.506617 0.152193 2.500000 -2.500000 2.500000 13.534679 15.548262 21.156819 25.813428 0.000000 0.000000 34.118876 6.775735 ``` phonopy-2.13.1/doc/elk.rst000066400000000000000000000037221420207747400153570ustar00rootroot00000000000000.. _elk_interface: Elk & phonopy calculation ========================================= Supported Elk tags --------------------------- Currently Elk tags that phonopy can read are shown below. More tags may be supported on request. :: atoms, avec, scale, scale1, scale2, scale3 How to run ---------- A procedure of Elk-phonopy calculation is as follows: 1) Read an Elk input file and create supercells with :ref:`elk_mode` option:: % phonopy --elk -d --dim="2 2 2" -c elk-unitcell.in In this example, 2x2x2 supercells are created. ``supercell.in`` and ``supercell-xxx.in`` (``xxx`` are numbers) give the perfect supercell and supercells with displacements, respectively. In these supercell files, lines only relevant to crystal structures are generated. ``phonopy_disp.yaml`` is also created. This file contains information on displacements. Perhaps the supercell files of ``supercell-xxx.in`` are stored in ``disp-xxx`` directories as ``elk.in``, respectively, then Elk calculations are executed in these directories. 2) Calculate forces on atoms in the supercells with displacements. Calculation specification tags have to be added to each ``elk.in`` file. Crystal structure is not allowed to relaxed in the force calculations, because atomic forces induced by a small atomic displacement are what we need for phonon calculation. 3) Create ``FORCE_SETS`` by :: % phonopy -f disp-001/INFO.OUT disp-002/INFO.OUT ... To run this command, ``phonopy_disp.yaml`` has to be located in the current directory because the atomic displacements are written into the FORCE_SETS file. See some more detail at :ref:`elk_force_sets_option`. An example is found in ``example/Si-elk``. 4) Run post-process of phonopy with the Elk input file for the unit cell used in the step 1:: % phonopy --elk -c elk-unitcell.in -p band.conf or:: % phonopy --elk -c elk-unitcell.in --dim="2 2 2" [other-OPTIONS] [setting-file] phonopy-2.13.1/doc/examples.md000066400000000000000000000461121420207747400162120ustar00rootroot00000000000000(examples_link)= # Examples ```{contents} :depth: 2 :local: ``` Phonopy supports various external force calculators (mainly for abinitio codes). The examples below are given for the default system that is equivalent to VASP style. Most of usage is universal among the force calculators. So it is also useful for non-VASP users to see the examples below. The list of the force calculators and the links to their specific usages are shown at {ref}`calculator_interfaces`. Example files are found at https://github.com/phonopy/phonopy/tree/master/example. The same are found in the example directory of the phonopy package downloaded at https://github.com/phonopy/phonopy/archive/master.zip. The followings show how some of those examples work. Note that sometimes the followings are outdated than the examples in the phonopy package. So the results or displace outputs can be different. ## Si ### `FORCE_SETS` file creation for VASP ``` % phonopy -f vasprun.xml _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.7.0 Python version 3.7.6 Spglib version 1.14.1 Displacements were read from "phonopy_disp.yaml". counter (file index): 1 FORCE_SETS has been created. _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ``` where `vasprun.xml` is the VASP output. ### DOS ``` % phonopy -p mesh.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.7.0 Python version 3.7.6 Spglib version 1.14.1 Crystal structure was read from "phonopy_disp.yaml". Unit of length: angstrom Mesh sampling mode Settings: Sampling mesh: [31 31 31] Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Fd-3m (227) Use -v option to watch primitive cell, unit cell, and supercell structures. Force sets were not found in "phonopy_disp.yaml". Forces and displacements were read from "FORCE_SETS". Computing force constants... Max drift of force constants: -0.000001 (yy) -0.000001 (yy) Mesh numbers: [31 31 31] Number of irreducible q-points on sampling mesh: 816/29791 Calculating phonons on sampling mesh... Calculating DOS... Summary of calculation was written in "phonopy.yaml". _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ``` ```{image} Si-DOS.png :width: 50% ``` ### Thermal properties ``` % phonopy -t -p mesh.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.12.0 Python version 3.9.6 Spglib version 1.16.2 Phonopy configuration was read from "mesh.conf". Crystal structure was read from "phonopy_params.yaml". Unit of length: angstrom Mesh sampling mode Settings: Sampling mesh: [31 31 31] Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Fd-3m (227) Use -v option to watch primitive cell, unit cell, and supercell structures. Forces and displacements were read from "phonopy_params.yaml". Computing force constants... Max drift of force constants: -0.000001 (zz) -0.000001 (zz) Mesh numbers: [31 31 31] Number of irreducible q-points on sampling mesh: 816/29791 Calculating phonons on sampling mesh... Calculating thermal properties... Cutoff frequency: 0.00000 Number of phonon frequencies less than cutoff frequency: 3/178746 # T [K] F [kJ/mol] S [J/K/mol] C_v [J/K/mol] E [kJ/mol] 0.000 11.7110491 0.0000000 0.0000000 11.7110491 10.000 11.7110004 0.0207133 0.0652014 11.7112076 20.000 11.7101706 0.1826665 0.5801980 11.7138239 30.000 11.7063148 0.6494417 1.9566658 11.7257980 40.000 11.6959680 1.4755146 3.9391312 11.7549886 50.000 11.6758626 2.5838026 6.0729959 11.8050528 60.000 11.6436849 3.8753235 8.1398561 11.8762043 70.000 11.5979858 5.2789840 10.1081937 11.9675147 80.000 11.5378706 6.7536681 12.0151391 12.0781640 90.000 11.4627490 8.2777067 13.8988296 12.2077426 100.000 11.3721917 9.8393078 15.7763730 12.3561224 ... ``` ```{image} Si-props.png :width: 50% ``` ## NaCl ### Band structure ``` % phonopy -p band.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.12.0 Python version 3.9.6 Spglib version 1.16.2 Phonopy configuration was read from "band.conf". Crystal structure was read from "phonopy_disp.yaml". Unit of length: angstrom Band structure mode Settings: Supercell: [2 2 2] Primitive matrix (Auto): [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Use -v option to watch primitive cell, unit cell, and supercell structures. Force sets were not found in "phonopy_disp.yaml". Forces and displacements were read from "FORCE_SETS". Computing force constants... Max drift of force constants: 0.040159 (yy) 0.000009 (xx) Reciprocal space paths in reduced coordinates: [ 0.000 0.000 0.000] --> [ 0.500 0.000 0.000] [ 0.500 0.000 0.000] --> [ 0.500 0.500 0.000] [ 0.500 0.500 0.000] --> [ 0.000 0.000 0.000] [ 0.000 0.000 0.000] --> [ 0.500 0.500 0.500] Summary of calculation was written in "phonopy.yaml". _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ``` ```{image} NaCl-band.png :width: 50% ``` ### Band structure with non-analytical term correction This requires to prepare BORN file. ``` % phonopy -p --nac band.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.12.0 Python version 3.9.6 Spglib version 1.16.2 Phonopy configuration was read from "band.conf". Crystal structure was read from "phonopy_disp.yaml". Unit of length: angstrom Band structure mode Settings: Non-analytical term correction (NAC): on Supercell: [2 2 2] Primitive matrix (Auto): [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Use -v option to watch primitive cell, unit cell, and supercell structures. Force sets were not found in "phonopy_disp.yaml". Forces and displacements were read from "FORCE_SETS". Computing force constants... Max drift of force constants: 0.040159 (yy) 0.000009 (xx) NAC parameters were not found in "phonopy_disp.yaml". NAC parameters were read from "BORN". Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.16, Number of G-points: 307, Lambda: 0.19 Reciprocal space paths in reduced coordinates: [ 0.000 0.000 0.000] --> [ 0.500 0.000 0.000] [ 0.500 0.000 0.000] --> [ 0.500 0.500 0.000] [ 0.500 0.500 0.000] --> [ 0.000 0.000 0.000] [ 0.000 0.000 0.000] --> [ 0.500 0.500 0.500] Summary of calculation was written in "phonopy.yaml". _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ``` ```{image} NaCl-band-NAC.png :width: 50% ``` (example_pdos)= ### PDOS ``` % phonopy -p pdos.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.12.0 Python version 3.9.6 Spglib version 1.16.2 Phonopy configuration was read from "pdos.conf". Crystal structure was read from "phonopy_disp.yaml". Unit of length: angstrom Mesh sampling mode Settings: Sampling mesh: [41 41 41] Supercell: [2 2 2] Primitive matrix (Auto): [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Use -v option to watch primitive cell, unit cell, and supercell structures. Force sets were not found in "phonopy_disp.yaml". Forces and displacements were read from "FORCE_SETS". Computing force constants... Max drift of force constants: 0.040159 (yy) 0.000009 (xx) Mesh numbers: [41 41 41] Number of q-points on sampling mesh: 68921 Calculating phonons on sampling mesh... Calculating projected DOS... Summary of calculation was written in "phonopy.yaml". _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ``` ```{image} NaCl-PDOS.png :width: 50% ``` With non-analytical term correction, the PDOS may not change very much because it mainly affects phonon modes in the reciprocal region close to {math}`\Gamma` point. ``` % phonopy --nac -p pdos.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.12.0 Python version 3.9.6 Spglib version 1.16.2 Phonopy configuration was read from "pdos.conf". Crystal structure was read from "phonopy_disp.yaml". Unit of length: angstrom Mesh sampling mode Settings: Non-analytical term correction (NAC): on Sampling mesh: [41 41 41] Supercell: [2 2 2] Primitive matrix (Auto): [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Use -v option to watch primitive cell, unit cell, and supercell structures. Force sets were not found in "phonopy_disp.yaml". Forces and displacements were read from "FORCE_SETS". Computing force constants... Max drift of force constants: 0.040159 (yy) 0.000009 (xx) NAC parameters were not found in "phonopy_disp.yaml". NAC parameters were read from "BORN". Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.16, Number of G-points: 307, Lambda: 0.19 Mesh numbers: [41 41 41] Number of q-points on sampling mesh: 68921 Calculating phonons on sampling mesh... Calculating projected DOS... Summary of calculation was written in "phonopy.yaml". _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ``` ```{image} NaCl-PDOS-nac.png :width: 50% ``` ### Plot band structure and DOS at once Band structure and DOS or PDOS can be plotted on one figure together by ``` % phonopy band-pdos.conf --nac -p _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.12.0 Python version 3.9.6 Spglib version 1.16.2 Phonopy configuration was read from "band-pdos.conf". Crystal structure was read from "phonopy_disp.yaml". Unit of length: angstrom Band structure and mesh sampling mode Settings: Non-analytical term correction (NAC): on Sampling mesh: [41 41 41] Supercell: [2 2 2] Primitive matrix (Auto): [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Use -v option to watch primitive cell, unit cell, and supercell structures. Force sets were not found in "phonopy_disp.yaml". Forces and displacements were read from "FORCE_SETS". Computing force constants... Max drift of force constants: 0.040159 (yy) 0.000009 (xx) NAC parameters were not found in "phonopy_disp.yaml". NAC parameters were read from "BORN". Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.16, Number of G-points: 307, Lambda: 0.19 Reciprocal space paths in reduced coordinates: [ 0.000 0.000 0.000] --> [ 0.500 0.000 0.000] [ 0.500 0.000 0.000] --> [ 0.500 0.500 0.000] [ 0.500 0.500 0.000] --> [ 0.000 0.000 0.000] [ 0.000 0.000 0.000] --> [ 0.500 0.500 0.500] Mesh numbers: [41 41 41] Number of q-points on sampling mesh: 68921 Calculating phonons on sampling mesh... Calculating projected DOS... Summary of calculation was written in "phonopy.yaml". _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ``` ```{image} NaCl-band-PDOS-NAC.png :width: 50% ``` ## MgB2 characters of ireducible representations ``` % phonopy -f vasprun.xml-{001,002} % phonopy --dim="3 3 2" --irreps="0 0 0" _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.12.0 Python version 3.9.6 Spglib version 1.16.2 Crystal structure was read from "phonopy_disp.yaml". Unit of length: angstrom Ir-representation mode Settings: Supercell: [3 3 2] Primitive matrix (Auto): [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6/mmm (191) Use -v option to watch primitive cell, unit cell, and supercell structures. Force sets were not found in "phonopy_disp.yaml". Forces and displacements were read from "FORCE_SETS". Computing force constants... Max drift of force constants: -0.039930 (zz) -0.000007 (zz) ------------------------------- Irreducible representations ------------------------------- q-point: [0. 0. 0.] Point group: 6/mmm Original rotation matrices: 1 2 3 4 5 6 -------- -------- -------- -------- -------- -------- 1 0 0 -1 0 0 1 -1 0 -1 1 0 0 -1 0 0 1 0 0 1 0 0 -1 0 1 0 0 -1 0 0 1 -1 0 -1 1 0 0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1 7 8 9 10 11 12 -------- -------- -------- -------- -------- -------- -1 0 0 1 0 0 -1 1 0 1 -1 0 0 1 0 0 -1 0 0 -1 0 0 1 0 -1 0 0 1 0 0 -1 1 0 1 -1 0 0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1 13 14 15 16 17 18 -------- -------- -------- -------- -------- -------- 0 -1 0 0 1 0 -1 0 0 1 0 0 -1 1 0 1 -1 0 -1 0 0 1 0 0 -1 1 0 1 -1 0 0 1 0 0 -1 0 0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1 19 20 21 22 23 24 -------- -------- -------- -------- -------- -------- 0 1 0 0 -1 0 1 0 0 -1 0 0 1 -1 0 -1 1 0 1 0 0 -1 0 0 1 -1 0 -1 1 0 0 -1 0 0 1 0 0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1 Transformation matrix: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 Rotation matrices by transformation matrix: E i C6 S3 C3 S6 -------- -------- -------- -------- -------- -------- 1 0 0 -1 0 0 1 -1 0 -1 1 0 0 -1 0 0 1 0 0 1 0 0 -1 0 1 0 0 -1 0 0 1 -1 0 -1 1 0 0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1 C2 sgh C3 S6 C6 S3 -------- -------- -------- -------- -------- -------- -1 0 0 1 0 0 -1 1 0 1 -1 0 0 1 0 0 -1 0 0 -1 0 0 1 0 -1 0 0 1 0 0 -1 1 0 1 -1 0 0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1 C2'' sgv C2' sgd C2'' sgv -------- -------- -------- -------- -------- -------- 0 -1 0 0 1 0 -1 0 0 1 0 0 -1 1 0 1 -1 0 -1 0 0 1 0 0 -1 1 0 1 -1 0 0 1 0 0 -1 0 0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1 C2' sgd C2'' sgv C2' sgd -------- -------- -------- -------- -------- -------- 0 1 0 0 -1 0 1 0 0 -1 0 0 1 -1 0 -1 1 0 1 0 0 -1 0 0 1 -1 0 -1 1 0 0 -1 0 0 1 0 0 0 -1 0 0 1 0 0 -1 0 0 1 0 0 -1 0 0 1 Character table: 1 ( -0.019): A2u ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) 2 ( 0.004): E1u ( 2, 0.0) ( 2, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 2, 180.0) ( 2, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0) ( 1, 180.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) 4 ( 9.953): E1u ( 2, 0.0) ( 2, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 2, 180.0) ( 2, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0) ( 1, 180.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) 6 ( 11.982): A2u ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) ( 1, 180.0) ( 1, 0.0) 7 ( 17.269): E2g ( 2, 0.0) ( 2, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0) ( 2, 0.0) ( 2, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) ( 0, 0.0) 9 ( 20.565): B1g ( 1, 0.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 0.0) ( 1, 0.0) Summary of calculation was written in "phonopy.yaml". _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ``` ## Al-QHA ``` % phonopy-qha e-v.dat thermal_properties.yaml-{-{5..1},{0..5}} --sparse=50 -p # Vinet EOS # T E_0 B_0 B'_0 V_0 0.000000 -14.814330 75.358945 4.746862 66.684166 2.000000 -14.814330 75.358944 4.746862 66.684166 4.000000 -14.814330 75.358934 4.746864 66.684167 6.000000 -14.814330 75.358891 4.746869 66.684169 8.000000 -14.814330 75.358779 4.746883 66.684174 10.000000 -14.814331 75.358553 4.746911 66.684185 ... ``` ```{image} Al-QHA.png :width: 50% ``` ## Si-gruneisen See {ref}`phonopy_gruneisen`. phonopy-2.13.1/doc/external-tools.md000066400000000000000000000045571420207747400173630ustar00rootroot00000000000000(external_tools)= # External tools Here external tools related to phonopy but supported by the groups out of the phonopy project are introduced. Each of the tools is not supported by the phonopy project because of the difficulties of the maintenance and the test by main developers of phonopy under current style of phonopy development. However useful tools should be known. If developers want to use here to notify their tools, please contact via the phonopy mailing list. ```{contents} :depth: 2 :local: ``` ## Phonopy-Spectroscopy Phonopy-Spectroscopy is a project to add the capability to simulate vibrational spectra to the phonopy code. https://github.com/JMSkelton/Phonopy-Spectroscopy ### Features - Calculate infrared (IR) intensities from phonopy or VASP calculations. - Calculate Raman-activity tensors and scalar-averaged intensities within the far-from-resonance approximation. - Prepare peak tables including assigning modes to irreducible representations (phonopy interface). - Output customisable simulated spectra with support for multiple unit systems and simulated instrumental broadening. - Include first-principles mode linewidths from Phono3py calculations (phonopy interface). ### Examples - https://github.com/JMSkelton/Phonopy-Spectroscopy/tree/master/Examples/a-SiO2 - https://github.com/JMSkelton/Phonopy-Spectroscopy/tree/master/Examples/Benzene-Derivatives (external_tools_phonolammps)= ## phonolammps LAMMPS interface for phonon calculations using phonopy https://github.com/abelcarreras/phonolammps ## LADYtools A set of helpful tolls for ab initio calculation software packages like ABINIT VASP CRYSTAL etc. https://github.com/ladyteam/ladytools/wiki ## SNAXS interface Simulating Neutron And X-ray Scans; a tool for condensed-matter scientists studying phonons using neutron scattering. https://github.com/danparshall/snaxs ## Ascii-phonons Ascii-phonons is a visualisation code which uses Blender (an open-source 3D graphics package) to generate animated GIFs and static arrow diagrams of phonon eigenmodes. These may be rendered at publication quality. The input format is the .ascii file generated by phonopy when called with the --anime flag, and supercells can be used to visualise off-gamma phonon modes. The code is still being developed but the core features are in place and new users are welcome. https://github.com/ajjackson/ascii-phonons phonopy-2.13.1/doc/formulation.md000066400000000000000000000515271420207747400167410ustar00rootroot00000000000000(formulations)= # Formulations ```{contents} :depth: 2 :local: ``` ## Second-order force constants Potential energy of phonon system is represented as functions of atomic positions: ```{math} V[\mathbf{r}(j_1 l_1),\ldots,\mathbf{r}(j_n l_N)], ``` where {math}`\mathbf{r}(jl)` is the point of the {math}`j`-th atom in the {math}`l`-th unit cell and {math}`n` and {math}`N` are the number of atoms in a unit cell and the number of unit cells, respectively. A force and a second-order force constant {math}`\Phi_{\alpha \beta}` are given by ```{math} F_\alpha(jl) = -\frac{\partial V }{\partial r_\alpha(jl)} ``` and ```{math} \Phi_{\alpha\beta}(jl, j'l') = \frac{\partial^2 V}{\partial r_\alpha(jl) \partial r_\beta(j'l')} = -\frac{\partial F_\beta(j'l')}{\partial r_\alpha(jl)}, ``` respectively, where {math}`\alpha`, {math}`\beta`, ..., are the Cartesian indices, {math}`j`, {math}`j'`, ..., are the indices of atoms in a unit cell, and {math}`l`, {math}`l'`, ..., are the indices of unit cells. In the finite displacement method, the equation for the force constants is approximated as ```{math} \Phi_{\alpha\beta}(jl, j'l') \simeq -\frac{ F_\beta(j'l';\Delta r_\alpha{(jl)}) - F_\beta(j'l')} {\Delta r_\alpha(jl)}, ``` where {math}`F_\beta(j'l'; \Delta r_\alpha{(jl)})` are the forces on atoms with a finite displacement {math}`\Delta r_\alpha{(jl)}` and usually {math}`F_\beta(j'l') \equiv 0`. (force_constants_solver_theory)= ## Modified Parlinski-Li-Kawazoe method The following is a modified and simplified version of the Parlinski-Li-Kawazoe method, which is just a numerical fitting approach to obtain force constants from forces and displacements. The last equation above is represented by matrices as ```{math} \mathbf{F} = - \mathbf{U} \mathbf{P}, ``` where {math}`\mathbf{F}`, {math}`\mathbf{P}`, and {math}`\mathbf{U}` for a pair of atoms, e.g. {math}`\{jl, j'l'\}`, are given by ```{math} \mathbf{F} = \begin{pmatrix} F_{x} & F_{y} & F_{z} \end{pmatrix}, ``` ```{math} \mathbf{P} = \begin{pmatrix} \Phi_{xx} & \Phi_{xy} & \Phi_{xz} \\ \Phi_{yx} & \Phi_{yy} & \Phi_{yz} \\ \Phi_{zx} & \Phi_{zy} & \Phi_{zz} \end{pmatrix}, ``` ```{math} \mathbf{U} = \begin{pmatrix} \Delta r_{x} & \Delta r_{y} & \Delta r_{z} \\ \end{pmatrix}. ``` The matrix equation is expanded for number of forces and displacements as follows: ```{math} \begin{pmatrix} \mathbf{F}_1 \\ \mathbf{F}_2 \\ \vdots \end{pmatrix} = - \begin{pmatrix} \mathbf{U}_1 \\ \mathbf{U}_2 \\ \vdots \end{pmatrix} \mathbf{P}. ``` With sufficient number of atomic displacements, this may be solved by pseudo inverse such as ```{math} \mathbf{P} = - \begin{pmatrix} \mathbf{U}_1 \\ \mathbf{U}_2 \\ \vdots \end{pmatrix}^{+} \begin{pmatrix} \mathbf{F}_1 \\ \mathbf{F}_2 \\ \vdots \end{pmatrix}. ``` Required number of atomic displacements to solve the simultaneous equations may be reduced using site-point symmetries. The matrix equation can be written using a symmetry operation as ```{math} \hat{R}(\mathbf{F}) = -\hat{R}(\mathbf{U})\mathbf{P}, ``` where {math}`\hat{R}` is the site symmetry operation centring at {math}`\mathbf{r}(jl)`. {math}`\hat{R}(\mathbf{F})` and {math}`\hat{R}(\mathbf{U})` are defined as {math}`\mathbf{RF}(\hat{R^{-1}}(j'l'))` and {math}`\mathbf{RU}`, respectively, where {math}`\mathbf{R}` is the matrix representation of the rotation operation. The combined simultaneous equations are built such as ```{math} \begin{pmatrix} \mathbf{F}^{(1)}_1 \\ \mathbf{F}^{(2)}_1 \\ \vdots \\ \mathbf{F}^{(1)}_2 \\ \mathbf{F}^{(2)}_2 \\ \vdots \end{pmatrix} = - \begin{pmatrix} \mathbf{U}^{(1)}_1 \\ \vdots \\ \mathbf{U}^{(2)}_1 \\ \mathbf{U}^{(1)}_2 \\ \mathbf{U}^{(2)}_2 \\ \vdots \end{pmatrix} \mathbf{P}. ``` where the superscript with parenthesis gives the index of site-symmetry operations. This is solved by pseudo inverse. (dynacmial_matrix_theory)= ## Dynamical matrix In phonopy, a phase convention of dynamical matrix is used as follows: ```{math} :label: eq_dynmat D_{\alpha\beta}(jj',\mathbf{q}) = \frac{1}{\sqrt{m_j m_{j'}}} \sum_{l'} \Phi_{\alpha\beta}(j0, j'l') \exp(i\mathbf{q}\cdot[\mathbf{r}(j'l')-\mathbf{r}(j0)]), ``` where {math}`m` is the atomic mass and {math}`\mathbf{q}` is the wave vector. An equation of motion is written as ```{math} \sum_{j'\beta} D_{\alpha\beta}(jj',\mathbf{q}) e_\beta(j', \mathbf{q}\nu) = m_j [ \omega(\mathbf{q}\nu) ]^2 e_\alpha(j, \mathbf{q}\nu). ``` where the eigenvector of the band index {math}`\nu` at {math}`\mathbf{q}` is obtained by the diagonalization of {math}`\mathbf{D}(\mathbf{q})`: ```{math} \sum_{j \alpha j' \beta}e_\alpha(j',\mathbf{q}\nu)^* D_{\alpha\beta}(jj',\mathbf{q}) e_\beta(j',\mathbf{q}\nu') = [\omega(\mathbf{q}\nu)]^2 \delta_{\nu\nu'}. ``` The atomic displacements {math}`\mathbf{u}` are given as ```{math} u_\alpha(jl,t) = \left(\frac{\hbar}{2Nm_j}\right)^{\frac{1}{2}} \sum_{\mathbf{q},\nu}\left[\omega(\mathbf{q}\nu)\right]^{-\frac{1}{2}} \left[\hat{a}(\mathbf{q}\nu)\exp(-i\omega(\mathbf{q}\nu)t)+ \hat{a}^\dagger(\mathbf{-q}\nu)\exp({i\omega(\mathbf{q}\nu)}t)\right] \exp({i\mathbf{q}\cdot\mathbf{r}(jl)}) e_\alpha(j,\mathbf{q}\nu), ``` where {math}`\hat{a}^\dagger` and {math}`\hat{a}` are the creation and annihilation operators of phonon, {math}`\hbar` is the reduced Planck constant, and {math}`t` is the time. (non_analytical_term_correction_theory)= ## Non-analytical term correction To treat long range interaction of macroscopic electric field induced by polarization of collective ionic motions near the {math}`\Gamma`-point, non-analytical term is added to dynamical matrix ({ref}`reference_NAC`). At {math}`\mathbf{q}\to\mathbf{0}`, the dynamical matrix with non-analytical term is given by, ```{math} D_{\alpha\beta}(jj',\mathbf{q}\to \mathbf{0}) = D_{\alpha\beta}(jj',\mathbf{q}=\mathbf{0}) + \frac{1}{\sqrt{m_j m_{j'}}} \frac{4\pi}{\Omega_0} \frac{\left[\sum_{\gamma}q_{\gamma}Z^{*}_{j,\gamma\alpha}\right] \left[\sum_{\gamma'}q_{\gamma'}Z^{*}_{j',\gamma'\beta}\right]} {\sum_{\alpha\beta}q_{\alpha}\epsilon_{\alpha\beta}^{\infty} q_{\beta}}. ``` Phonon frequencies at general **q**-points with long-range dipole-dipole interaction are calculated by the method of Gonze _et al._ ({ref}`reference_dp_dp_NAC`). (thermal_properties_expressions)= ## Thermodynamic properties ### Phonon number ```{math} n = \frac{1}{\exp(\hbar\omega(\mathbf{q}\nu)/k_\mathrm{B} T)-1} ``` ### Harmonic phonon energy ```{math} E = \sum_{\mathbf{q}\nu}\hbar\omega(\mathbf{q}\nu)\left[\frac{1}{2} + \frac{1}{\exp(\hbar\omega(\mathbf{q}\nu)/k_\mathrm{B} T)-1}\right] ``` ### Constant volume heat capacity ```{math} C_V &= \left(\frac{\partial E}{\partial T} \right)_V \\ &= \sum_{\mathbf{q}\nu} k_\mathrm{B} \left(\frac{\hbar\omega(\mathbf{q}\nu)}{k_\mathrm{B} T} \right)^2 \frac{\exp(\hbar\omega(\mathbf{q}\nu)/k_\mathrm{B} T)}{[\exp(\hbar\omega(\mathbf{q}\nu)/k_\mathrm{B} T)-1]^2} ``` ### Partition function ```{math} Z = \exp(-\varphi/k_\mathrm{B} T) \prod_{\mathbf{q}\nu} \frac{\exp(-\hbar\omega(\mathbf{q}\nu)/2k_\mathrm{B} T)}{1-\exp(-\hbar\omega(\mathbf{q}\nu)/k_\mathrm{B} T)} ``` ### Helmholtz free energy ```{math} F &= -k_\mathrm{B} T \ln Z \\ &= \varphi + \frac{1}{2} \sum_{\mathbf{q}\nu} \hbar\omega(\mathbf{q}\nu) + k_\mathrm{B} T \sum_{\mathbf{q}\nu} \ln \bigl[1 -\exp(-\hbar\omega(\mathbf{q}\nu)/k_\mathrm{B} T) \bigr] ``` ### Entropy ```{math} S &= -\frac{\partial F}{\partial T} \\ &= \frac{1}{2T} \sum_{\mathbf{q}\nu} \hbar\omega(\mathbf{q}\nu) \coth(\hbar\omega(\mathbf{q}\nu)/2k_\mathrm{B}T)-k_\mathrm{B} \sum_{\mathbf{q}\nu} \ln\left[2\sinh(\hbar\omega(\mathbf{q}\nu)/2k_\mathrm{B}T)\right] ``` (thermal_displacement)= ## Thermal displacement ### Mean square displacement From Eq. (10.71) in the book "Thermodynamics of Crystal", atomic displacement, **u**, is written by ```{math} u^\alpha(jl,t) = \left(\frac{\hbar}{2Nm_j}\right)^{\frac{1}{2}} \sum_{\mathbf{q},\nu}\left[\omega_\nu(\mathbf{q})\right]^{-\frac{1}{2}} \left[\hat{a}_\nu(\mathbf{q})\exp(-i\omega_\nu(\mathbf{q})t)+ \hat{a}^\dagger_\nu(\mathbf{-q})\exp({i\omega_\nu(\mathbf{q})}t)\right] \exp({i\mathbf{q}\cdot\mathbf{r}(jl)}) e^\alpha_\nu(j,\mathbf{q}) ``` where _j_ and _l_ are the labels for the _j_-th atomic position in the _l_-th unit cell, _t_ is the time, {math}`\alpha` is an axis (a Cartesian axis in the default behavior of phonopy), _m_ is the atomic mass, _N_ is the number of the unit cells, {math}`\mathbf{q}` is the wave vector, {math}`\nu` is the index of phonon mode. _e_ is the polarization vector of the atom _jl_ and the band {math}`\nu` at {math}`\mathbf{q}`. {math}`\mathbf{r}(jl)` is the atomic position and {math}`\omega` is the phonon frequency. {math}`\hat{a}^\dagger` and {math}`\hat{a}` are the creation and annihilation operators of phonon. The expectation value of the squared atomic displacement is calculated as, ```{math} \left\langle |u^\alpha(jl, t)|^2 \right\rangle = \frac{\hbar}{2Nm_j} \sum_{\mathbf{q},\nu}\omega_\nu(\mathbf{q})^{-1} (1+2n_\nu(\mathbf{q},T))|e^\alpha_\nu(j,\mathbf{q})|^2, ``` where {math}`n_\nu(\mathbf{q},T)` is the phonon population, which is give by, ```{math} n_\nu(\mathbf{q},T) = \frac{1}{\exp(\hbar\omega_\nu(\mathbf{q})/\mathrm{k_B}T)-1}, ``` where _T_ is the temperature, and {math}`\mathrm{k_B}` is the Boltzmann constant. The equation is calculated using the commutation relation of the creation and annihilation operators and the expectation values of the combination of the operations, e.g., ```{math} [ \hat{a}_\nu(\mathbf{q}), \hat{a}^\dagger_{\nu'}(\mathbf{q'}) ] &= \delta(\mathbf{q}-\mathbf{q}')\delta_{\nu\nu'},\\ [ \hat{a}_\nu(\mathbf{q}), \hat{a}_{\nu'}(\mathbf{q'}) ] &= 0,\\ [ \hat{a}^\dagger_\nu(\mathbf{q}), \hat{a}^\dagger_{\nu'}(\mathbf{q'}) ] &= 0,\\ \langle|\hat{a}_\nu(\mathbf{q})\hat{a}_{\nu'}(\mathbf{q'})|\rangle &= 0,\\ \langle|\hat{a}^\dagger_\nu(\mathbf{q})\hat{a}^\dagger_{\nu'}(\mathbf{q'})|\rangle &= 0. ``` (thermal_displacement_matrix)= ### Mean square displacement matrix Mean square displacement matrix is defined as follows: ```{math} \mathrm{U}_\text{cart}(j, T) = \frac{\hbar}{2Nm_j} \sum_{\mathbf{q},\nu}\omega_\nu(\mathbf{q})^{-1} (1+2n_\nu(\mathbf{q},T)) \mathbf{e}_\nu(j,\mathbf{q}) \otimes \mathbf{e}^*_\nu(j,\mathbf{q}). ``` This is a symmetry matrix and diagonal elements are same as mean square displacement calculated along Cartesian x, y, z directions. ### Projection to an arbitrary axis In phonopy, eigenvectors are calculated in the Cartesian axes that are defined in the input structure file. Mean square displacement along an arbitrary axis is obtained projecting eigenvectors in the Cartesian axes as follows: ```{math} \left\langle |u(jl, t)|^2 \right\rangle = \frac{\hbar}{2Nm_j} \sum_{\mathbf{q},\nu}\omega_\nu(\mathbf{q})^{-1} (1+2n_\nu(\mathbf{q},T))| \hat{\mathbf{n}}\cdot\mathbf{e}_\nu(j,\mathbf{q})|^2 ``` where {math}`\hat{\mathbf{n}}` is an arbitrary unit direction. ### Mean square displacement matrix in cif format According to the paper by Grosse-Kunstleve and Adams [J. Appl. Cryst., 35, 477-480 (2002)], mean square displacement matrix in the cif definition (`aniso_U`), {math}`\mathrm{U}_\text{cif}`, is obtained by ```{math} \mathrm{U}_\text{cif} = (\mathrm{AN})^{-1}\mathrm{U}_\text{cart} (\mathrm{AN})^{-\mathrm{T}}, ``` where {math}`\mathrm{A}` is the matrix to transform a point in fractional coordinates to the Cartesian coordinates and {math}`\mathrm{N}` is the diagonal matrix made of reciprocal basis vector lengths as follows: ```{math} \mathrm{A} = \begin{pmatrix} a_x & b_x & c_x \\ a_y & b_y & c_y \\ a_z & b_z & c_z \end{pmatrix} ``` and ```{math} \mathrm{N} = \begin{pmatrix} a^* & 0 & 0 \\ 0 & b^* & 0 \\ 0 & 0 & c^* \end{pmatrix}. ``` {math}`a^*`, {math}`b^*`, {math}`c^*` are defined without {math}`2\pi`. (group_velocity)= ## Group velocity ### Method Phonopy calculates group velocity of phonon as follows: ```{math} \mathbf{v}_\mathrm{g}(\mathbf{q}\nu) = & \nabla_\mathbf{q} \omega(\mathbf{q}\nu) \\ =&\frac{\partial\omega(\mathbf{q}\nu)}{\partial \mathbf{q}} \\ =&\frac{1}{2\omega(\mathbf{q}\nu)}\frac{\partial[\omega(\mathbf{q}\nu)]^2}{\partial \mathbf{q}} \\ =&\frac{1}{2\omega(\mathbf{q}\nu)}\left<\mathbf{e}(\mathbf{q}\nu)\biggl| \frac{\partial D(\mathbf{q})} {\partial \mathbf{q}}\biggl|\mathbf{e}(\mathbf{q}\nu)\right>, ``` where the meanings of the variables are found at {ref}`formulations`. ### Finite difference method In the previous versions, group velocity was calculated using finite difference method: ```{math} \mathbf{v}_\mathrm{g}(\mathbf{q}\nu) = \frac{1}{2\omega(\mathbf{q}\nu)}\left<\mathbf{e}(\mathbf{q}\nu)\biggl| \frac{\partial D(\mathbf{q})} {\partial \mathbf{q}}\biggl|\mathbf{e}(\mathbf{q}\nu)\right> \simeq \frac{1}{2\omega(\mathbf{q}\nu)} \left<\mathbf{e}(\mathbf{q}\nu)\biggl| \frac{\Delta D(\mathbf{q})} {\Delta \mathbf{q}}\biggl|\mathbf{e}(\mathbf{q}\nu)\right>. ``` Group velocity calculation with the finite difference method is still able to be activated using `GV_DELTA_Q` tag or `--gv_delta_q` option. {math}`\Delta\mathbf{q} = (\Delta q_x, \Delta q_y, \Delta q_z)` is described in Cartesian coordinated in reciprocal space. In the implementation, central difference is employed, and {math}`+\Delta q_\alpha` and {math}`-\Delta q_\alpha` are taken to calculate group velocity, where {math}`\alpha` is the Cartesian index in reciprocal space. {math}`\Delta q_\alpha` is specified in the unit of reciprocal space distance ({math}`\text{Angstrom}^{-1}` for the default case) by `--gv_delta_q` option or `GV_DELTA_Q` tag. (physical_unit_conversion)= ## Physical unit conversion Phonopy calculates phonon frequencies based on input values from users. In the default case, the physical units of distance, atomic mass, force, and force constants are supposed to be {math}`\text{Angstrom}`, {math}`\text{AMU}`, {math}`\text{eV/Angstrom}`, and {math}`\text{eV/Angstrom}^2`, respectively, and the physical unit of the phonon frequency is converted to THz. This conversion is made as follows: Internally phonon frequency has the physical unit of {math}`\sqrt{\text{eV/}(\text{Angstrom}^2\cdot \text{AMU})}` in angular frequency. To convert this unit to THz (not angular frequency), the calculation of `sqrt(EV/AMU)/Angstrom/(2*pi)/1e12` is made. `EV`, `AMU`, `Angstrom` are the values to convert them to those in the SI base unit, i.e., to Joule, kg, and metre, respectively. These values implemented in phonopy are found at [a phonopy github page](https://github.com/phonopy/phonopy/blob/master/phonopy/units.py). This unit conversion factor can be manually specified. See {ref}`frequency_conversion_factor_tag`. The unit conversion factor in the `BORN` file is multiplied with the second term of the right hand side of the equation in {ref}`non_analytical_term_correction_theory` where this equation is written with atomic units ({ref}`Gonze and Lee, 1997 `). The physical unit of the part of the equation corresponding to force constants: ```{math} \frac{4\pi}{\Omega_0} \frac{[\sum_{\gamma}q_{\gamma}Z^{*}_{j,\gamma\alpha}] [\sum_{\gamma'}q_{\gamma'}Z^{*}_{j',\gamma'\beta}]} {\sum_{\alpha\beta}q_{\alpha}\epsilon_{\alpha\beta}^{\infty} q_{\beta}}. ``` is {math}`[\text{hartree}/\text{bohr}^2]`. In the default case for the VASP interface, internally {math}`\Omega_0` is given in {math}`\text{Angstrom}^3`. In total, the necessary unit conversion is {math}`(\text{hartree} \rightarrow \text{eV}) \times (\text{bohr} \rightarrow \text{Angstrom})=14.4`. In the default case of the Wien2k interface, the conversion factor is {math}`(\text{hartree} \rightarrow \text{mRy})=2000`. For the other interfaces, the conversion factors are similarly calculated following the unit systems employed in phonopy ({ref}`calculator_interfaces`). (definition_of_commensurate_points)= ## Crystal structure ### Coordinates in direct and reciprocal spaces As usual, in phonopy, the Born-von Karman boundary condition is assumed. Basis vectors of a primitive lattice are defined in three column vectors {math}`( \mathbf{a} \; \mathbf{b} \; \mathbf{c} )`. Coordinates of a point in the direct space {math}`\mathbf{r}` is represented with respect to these basis vectors. The direct lattice points are given by {math}`i \mathbf{a} + j \mathbf{b} + k \mathbf{a}, \{i, j, k \in \mathbb{Z}\}`, and the points for atoms in a unit cell {math}`x \mathbf{a} + y \mathbf{b} + z \mathbf{a}, \{0 \le x, y, z < 1\}`. Basis vectors of the reciprocal lattice may be given by three row vectors, {math}`( \mathbf{a}^{*T} /\; \mathbf{b}^{*T} /\; \mathbf{c}^{*T} )`, but here they are defined as three column vectors as {math}`( \mathbf{a}^{*} \; \mathbf{b}^{*} \; \mathbf{c}^{*} )` with ```{math} :label: eq_rec_basis_vectors \mathbf{a}^{*} &= \frac{\mathbf{b} \times \mathbf{c}}{\mathbf{a} \cdot (\mathbf{b} \times \mathbf{c})}, \\ \mathbf{b}^{*} &= \frac{\mathbf{c} \times \mathbf{a}}{\mathbf{b} \cdot (\mathbf{c} \times \mathbf{a})}, \\ \mathbf{c}^{*} &= \frac{\mathbf{a} \times \mathbf{b}}{\mathbf{c} \cdot (\mathbf{a} \times \mathbf{b})}. ``` Coordinates of a point in the reciprocal space {math}`\mathbf{q}` is represented with respect to these basis vectors, therefore {math}`q_x \mathbf{a}^{*} + q_y \mathbf{b}^{*} + q_z \mathbf{c}^{*}`. The reciprocal lattice points are given by {math}`G_x\mathbf{a}^{*} + G_y \mathbf{b}^{*} + G_z \mathbf{c}^{*}, \{G_x, G_y, G_z \in \mathbb{Z}\}`. Following these definition, phase factor should be represented as {math}`\exp(2\pi i\mathbf{q}\cdot\mathbf{r})`, however in phonopy documentation, {math}`2\pi` is implicitly included and not shown, i.e., it is represented like {math}`\exp(i\mathbf{q}\cdot\mathbf{r})` (e.g., see Eq. {eq}`eq_dynmat`). In the output of the reciprocal basis vectors, {math}`2\pi` is not included, e.g., in `band.yaml`. In phonopy, unless {ref}`primitive_axis_tag` (or `--pa` option) is specified, basis vectors in direct space {math}`( \mathbf{a} \; \mathbf{b} \; \mathbf{c})` are set from the input unit cell structure even if it is a supercell or a conventional unit cell having centring, therefore the basis vectors in the reciprocal space are given by Eq. {eq}`eq_rec_basis_vectors`. When using {ref}`primitive_axis_tag`, {math}`( \mathbf{a} \; \mathbf{b} \; \mathbf{c})` are set from those transformed by the transformation matrix {math}`M_\text{p}` as written at {ref}`primitive_axis_tag`, therefore {math}`( \mathbf{a}^{*} \; \mathbf{b}^{*} \; \mathbf{c}^{*} )` are given by those calculated following Eq. {eq}`eq_rec_basis_vectors` with this {math}`( \mathbf{a} \; \mathbf{b} \; \mathbf{c})`. ### Commensurate points In phonopy, so-called commensurate points mean the q-points whose waves are confined in the supercell used in the phonon calculation. To explain about the commensurate points, let basis vectors of a primitive cell in direct space cell be the column vectors {math}`(\mathbf{a}_\mathrm{p} \; \mathbf{b}_\mathrm{p} \; \mathbf{c}_\mathrm{p})` and those of the supercell be {math}`(\mathbf{a}_\mathrm{s} \; \mathbf{b}_\mathrm{s} \; \mathbf{c}_\mathrm{s})`. The transformation of the basis vectors from the primitive cell to the supercell is written as ```{math} ( \mathbf{a}_\mathrm{s} \; \mathbf{b}_\mathrm{s} \; \mathbf{c}_\mathrm{s} ) = ( \mathbf{a}_\mathrm{p} \; \mathbf{b}_\mathrm{p} \; \mathbf{c}_\mathrm{p} ) \boldsymbol{P}. ``` {math}`\boldsymbol{P}` is given as a {math}`3\times 3` matrix and its elements are all integers, which is a constraint we have. The resolution for q-points being the commensurate points is determined by {math}`\boldsymbol{P}` since one period of a wave has to be bound by any of lattice points inside the supercell. Therefore the number of commensurate points becomes the same as the number of the primitive cell that can be contained in the supercell, i.e., {math}`\det(\boldsymbol{P})`. Then let the basis vectors in reciprocal space be the column vectors {math}`(\mathbf{a}^*_\mathrm{p} \; \mathbf{b}^*_\mathrm{p} \; \mathbf{c}^*_\mathrm{p})`. Note that often reciprocal vectors are deifned by row vectors, but column vectors are chosen here to formulate. Formally we see the set of besis vectors are {math}`3\times 3` matrices, we have the following relation: ```{math} ( \mathbf{a}^*_\mathrm{p} \; \mathbf{b}^*_\mathrm{p} \; \mathbf{c}^*_\mathrm{p} ) = ( \mathbf{a}_\mathrm{p} \; \mathbf{b}_\mathrm{p} \; \mathbf{c}_\mathrm{p} )^{-\mathbf{T}}. ``` Similarly for the supercell, we define a relation ```{math} ( \mathbf{a}^*_\mathrm{s} \; \mathbf{b}^*_\mathrm{s} \; \mathbf{c}^*_\mathrm{s} ) = ( \mathbf{a}_\mathrm{s} \; \mathbf{b}_\mathrm{s} \; \mathbf{c}_\mathrm{s} )^{-\mathbf{T}}. ``` Then ```{math} ( \mathbf{a}^*_\mathrm{s} \; \mathbf{b}^*_\mathrm{s} \; \mathbf{c}^*_\mathrm{s} ) \boldsymbol{P}^{\mathrm{T}} = ( \mathbf{a}^*_\mathrm{p} \; \mathbf{b}^*_\mathrm{p} \; \mathbf{c}^*_\mathrm{p} ). ``` To multiply an arbitrary q-point {math}`\mathbf{q}` on both sides ```{math} ( \mathbf{a}^*_\mathrm{s} \; \mathbf{b}^*_\mathrm{s} \; \mathbf{c}^*_\mathrm{s} ) \boldsymbol{P}^{\mathrm{T}} \mathbf{q} = ( \mathbf{a}^*_\mathrm{p} \; \mathbf{b}^*_\mathrm{p} \; \mathbf{c}^*_\mathrm{p} ) \mathbf{q}, ``` we find the constraint of a q-point being one of the commensurate points is the elements of {math}`\boldsymbol{P}^{\mathrm{T}} \mathbf{q}` to be integers. phonopy-2.13.1/doc/gruneisen.md000066400000000000000000000111051420207747400163650ustar00rootroot00000000000000(phonopy_gruneisen)= # Calculation of mode Grüneisen parameters ```{contents} :depth: 2 :local: ``` ## How to run It is necessary to run three phonon calculations. One is calculated at the equilibrium volume and the remaining two are calculated at the slightly larger volume and smaller volume than the equilibrium volume. The unit cells at these volumes have to be fully relaxed under the constraint of each volume. Let files named `POSCAR-unitcell`, `FORCE_SETS` (or `FORCE_CONSTANTS` with `--readfc` option), and optionally `BORN` stored in three different directories named, e.g., `equiv`, `plus`, and `minus`. The calculated results are written into the file `gruneisen.yaml`. In the example directory, an example of silicon (`Si-gruneisen`) is prepared. A calculation along paths in reciprocal space can be made by ``` % phonopy-gruneisen orig plus minus --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/4 3/4 0 0 0 1/2 1/2 1/2 1/2 0.0 1/2" -p -c POSCAR-unitcell ``` ```{image} Si-gruneisen-band.png :scale: 50 ``` In this calculation, neighboring **q**-points in each band segment are connected considering their phonon symmetry to treat band crossing correctly. Therefore the phonon frequencies may not be ordered in `gruneisen.yaml`. In the plot (`-p` option), the colors of phonon bands correspond to those of mode Grüneinen parameters. A calculation on a reciprocal mesh is made by ``` % phonopy-gruneisen orig plus minus --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="20 20 20" -p -c POSCAR-unitcell --color="RB" ``` ```{image} Si-gruneisen-mesh.png :scale: 50 ``` In the plot (`-p` option), the colors of mode Grüneinen parameters are set for band indices with ascending order of phonon frequencies. Mode Grüneinen parameter may diverge around {math}`\Gamma`-point. In the above example for band paths, mode Grüneinen parameters are calculated at {math}`\Gamma`-point, but `phonopy-gruneisen` script avoids showing the values on the plot. Instead the values at the neighboring **q**-points of {math}`\Gamma`-point are used for the plot. (gruneisen_calculators)= ## Force calculator interfaces Options of force calculator interfaces such as `--abinit`, `--qe`, ... can be specified for corresponding calculators and the crystal structure file format should be different from that of the VASP format. An Abinit example is as follows: ``` % phonopy-gruneisen orig plus minus --abinit --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/4 3/4 0 0 0 1/2 1/2 1/2 1/2 0.0 1/2" -p -c Si.in ``` (gruneisen_command_options)= ## Command options If one of the force calculator options is specified, the interface mode is changed to it. The unit conversion factor to THz is appropriately selected and its crystal structure file format is accepted. If none of them is specified, as the VASP interface mode is invoked as the default interface. The following command options can be used for all interface modes. They work similarly to those for `phonopy` script. - `--dim` - `--mp`, `--mesh` - `--band` - `--pa`, `--primitive_axis` - `--readfc` - `--band_points` - `--nac` - `--factor` - `--nomeshsym` - `-p` - `-c` - `-s`, `--save` - `-o` Currently `--pa="auto"` works but `--band="auto"` doesn't. The `--color` option (`RB`, `RG`, `RGB`) is used to gradually change the marker colors with respect to band indices. For the mesh-sampling plot, a few more options to control matplotlib parameters are prepared. ## Method to calculate mode Grüneisen parameters Mode Grüneisen parameter {math}`\gamma(\mathbf{q}\nu)` at the wave vector {math}`\mathbf{q}` and band index {math}`\nu` is given by ```{math} \gamma(\mathbf{q}\nu) =& -\frac{V}{\omega(\mathbf{q}\nu)}\frac{\partial \omega(\mathbf{q}\nu)}{\partial V}\\ =&-\frac{V}{2[\omega(\mathbf{q}\nu)]^2}\left<\mathbf{e}(\mathbf{q}\nu)\biggl| \frac{\partial D(\mathbf{q})} {\partial V}\biggl|\mathbf{e}(\mathbf{q}\nu)\right>, ``` where {math}`V` is the volume, {math}`\omega(\mathbf{q}\nu)` is the phonon frequency, {math}`D(\mathbf{q})` is the dynamical matrix, and {math}`\mathbf{e}(\mathbf{q}\nu)` is the eigenvector. This is approximated by the finite difference method: ```{math} \gamma(\mathbf{q}\nu) \simeq -\frac{V}{2[\omega(\mathbf{q}\nu)]^2} \left<\mathbf{e}(\mathbf{q}\nu)\biggl| \frac{\Delta D(\mathbf{q})} {\Delta V}\biggl|\mathbf{e}(\mathbf{q}\nu)\right>. ``` The `phonopy-gruneisen` script requires three phonon calculations at corresponding three volume points. One is for eigenvectors at the equilibrium volume ({math}`V`) and the remaining two are for {math}`\Delta D(\mathbf{q})` with slightly larger and smaller volumes than {math}`V`. phonopy-2.13.1/doc/index.md000066400000000000000000000066121420207747400155040ustar00rootroot00000000000000# Welcome to phonopy **Phonopy** is an open source package for phonon calculations at harmonic and quasi-harmonic levels. **Phono3py** is another open source package for phonon-phonon interaction and lattice thermal conductivity calculations. See the documentation at http://phonopy.github.io/phono3py/ **Phonon database**: A collection of first principles phonon calculations is available as open data at http://phonondb.mtl.kyoto-u.ac.jp/ , where the raw data of phonopy & VASP results are downloaded. The following features of phonopy are highlighted: - {ref}`Phonon band structure `, {ref}`phonon DOS and partial-DOS ` - {ref}`Phonon thermal properties `: Free energy, heat capacity (Cv), and entropy - {ref}`Phonon group velocity ` - {ref}`Thermal ellipsoids ` / {ref}`Mean square displacements ` - {ref}`Irreducible representations of normal modes ` - {ref}`Dynamic structure factor for INS and IXS ` - {ref}`Non-analytical-term correction `: LO-TO splitting ({ref}`Born effective charges and dielectric constant are required. `) - {ref}`Mode Grüneisen parameters ` - {ref}`Quasi-harmonic approximation `: Thermal expansion, heat capacity at constant pressure (Cp) - {ref}`Interfaces to calculators `: {ref}`VASP `, {ref}`VASP DFPT `, {ref}`ABINIT `, {ref}`Quantu ESPRESSO `, {ref}`SIESTA `, {ref}`Elk `, {ref}`WIEN2k `, {ref}`CRYSTAL `, {ref}`DFTB+ `, {ref}`TURBOMOLE `, {ref}`CP2K `, {ref}`FHI-aims `, {ref}`CASTEP `, {ref}`Fleur `, {ref}`LAMMPS (external) ` - {ref}`Phonopy API for Python ` A presentation in pdf for introduction to phonopy is downloaded [here](https://sf.net/projects/phonopy/files/phonopy.pdf/download). ```{image} band.png :width: 15% ``` ```{image} pdos.png :width: 15% ``` ```{image} thermalprop.png :width: 15% ``` ```{image} QHA.png :width: 15% ``` # Documentation ```{toctree} :maxdepth: 1 install symmetry workflow examples input-files output-files setting-tags command-options dynamic-structure-factor Mode Grüneisen parameters qha interfaces auxiliary-tools external-tools phonopy-module phonopy-load formulation citation reference changelog ``` (mailinglist)= # Mailing list For questions, bug reports, and comments, please visit https://lists.sourceforge.net/lists/listinfo/phonopy-users to subscribe the phonopy mailing list and send them to phonopy-users@lists.sourceforge.net. Message body including attached files has to be smaller than 300 KB. # License New BSD from version 1.3. (LGPL from ver. 0.9.3 to version 1.2.1., GPL to version 0.9.2.) # Contact - Author: [Atsushi Togo](http://atztogo.github.io/) # Indices and tables - {ref}`genindex` - {ref}`modindex` - {ref}`search` phonopy-2.13.1/doc/input-files.md000066400000000000000000000415761420207747400166440ustar00rootroot00000000000000# Input files ```{contents} :depth: 2 :local: ``` ## Setting file A setting file contains phonopy settings which are summarized at {ref}`setting_tags`. This file is passed to phonopy as an argument, e.g., ```bash % phonopy phonopy.conf ``` where the filename is arbitrary. ## `phonopy.yaml` and `phonopy_disp.yaml` These are output files after the calculation or creating the displacements. These files contain the crystal structure information, primitive cell and supercell sizes, and also the calculator interface. Therefore with this file, users will not need to specify those crystal sturcutre related tags. This file format can be used with {ref}`cell_filename_tag` tag or `-c` option: ``` $ phonopy -c phonopy_disp.yaml ``` `FORCE_SETS`, `BORN`, and `FORCE_CONSTANTS` information can be also stored in `phonopy.yaml` as the output after running phonopy, e.g., ``` $ phonopy -c phonopy_disp.yaml --include-all --nac ``` ## Structure file Crystal structure is described by a file with specific format for each calculator, though the default crystal structure is written in VASP POSCAR format. See the detail of the calculator interfaces at {ref}`calculator_interfaces`. ### VASP POSCAR like format In the following, the VASP POSCAR format that phonopy can parse is explained. The format is simple. The first line is for your comment, where you can write anything you want. The second line is the ratio for lattice parameters. You can multiply by this number. The third to fifth lines give the lattice parameters, _a_, _b_, and _c_ for the respective lines. The sixth line contains the number of atoms for each atomic species, which have to correspond to the atomic positions in the order. The seventh line should be written as `Direct`. This means that the atomic positions are represented in fractional (reduced) coordinates. When you write chemical symbols in the first line, they are read and those defined by the `ATOM_NAME` tag are overwritten. (example_POSCAR1)= #### Example of rutile-type silicon oxide crystal structure (VASP 4 style) ``` Si O 1.00000000000000 4.2266540199664249 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.2266540199664249 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.6888359272289208 2 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.3067891334429594 0.3067891334429594 0.0000000000000000 0.6932108665570406 0.6932108665570406 0.0000000000000000 0.1932108665570406 0.8067891334429594 0.5000000000000000 0.8067891334429594 0.1932108665570406 0.5000000000000000 ``` #### Example of rutile-type silicon oxide crystal structure (VASP 5 style) The VASP 5.x style is also supported. Chemical symbols are inserted just before the line of the numbers of atoms. The chemical symbols in this line overwrite those defined by the `ATOM_NAME` tag and those defined by the first line of `POSCAR`. ``` Stishovite 1.00000000000000 4.2266540199664249 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.2266540199664249 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.6888359272289208 Si O 2 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.3067891334429594 0.3067891334429594 0.0000000000000000 0.6932108665570406 0.6932108665570406 0.0000000000000000 0.1932108665570406 0.8067891334429594 0.5000000000000000 0.8067891334429594 0.1932108665570406 0.5000000000000000 ``` (file_forces)= ## Force file (`FORCE_SETS`) Two types of `FORCE_SETS` formats are supported. (file_forces_type_1)= ### Type 1 This format is the default format of phonopy and force constants can be calculated by built-in force constants calculator of phonopy by finite difference method, though external force constants calculator can be also used to obtain force constants with this format by the fitting approach. This file gives sets of forces in supercells with finite atomic displacements. Each supercell involves one displaced atom. The first line is the number of atoms in supercell. The second line gives number of calculated supercells with displacements. Below the lines, sets of forces with displacements are written. In each set, firstly the atom number in supercell is written. Secondary, the atomic displacement in **Cartesian coordinates** is written. Below the displacement line, atomic forces in **Cartesian coordinates** are successively written. This is repeated for the set of displacements. Blank likes are simply ignored. In the following example, the third line is the displaced atom number that corresponds to the atom number in the supercell created by phonopy. The fourth line gives the displacements in **Cartesian coordinates**. The lines below, the atomic forces in **Cartesian coordinates** are written. Once all the forces for a supercell are written, the next set of forces are written. This routine is repeated until the forces of all the displacements have been written. #### Example ``` 48 2 1 0.0050650623043761 0.0000000000000000 0.0086223630086415 -0.0347116200 -0.0000026500 -0.0679795200 0.0050392400 -0.0015711700 -0.0079514600 0.0027380900 -0.0017851900 -0.0069206400 ... (continue until all the forces for this displacement have written) 25 0.0050650623043761 0.0000000000000000 0.0086223630086415 -0.0017134500 -0.0001539800 0.0017333400 0.0013248100 0.0001984300 -0.0001203700 -0.0001310200 -0.0007955600 0.0003889300 ... (continue until all the forces for this displacement have written) ``` (file_forces_type_2)= ### Type 2 Equivalent to `DFSET` of [ALM code](https://alm.readthedocs.io/en/develop/format-dfset.html#format-of-dfset). Each line has exactly 6 elements. The first three and second three elements give displacement and force of an atom in a supercell, respectively. One set with the number of lines of supercell atoms corresponds to one supercell calculation and the number of supercell calculations are concatenated as many as the user likes. This file is parsed to finally get displacements and forces to have the array shapes of `displacements.shape = (num_supercells, num_atoms, 3)` and `forces.shape = (num_supercells, num_atoms, 3)`. Force constants can be calculated by the fitting approach and this force constants calculation requires external force constants calculator such as [ALM](https://alm.readthedocs.io/en/develop/index.html) (invoked by `--alm` option). All the data are used for calculating force constants in the fitting (usually least square fitting) by the force constants calculator. #### Example ``` 0.00834956 0.00506291 0.00215683 -0.01723508 -0.00418148 -0.00376513 -0.00494556 0.00866021 -0.00073630 0.00849148 -0.01091833 -0.00458456 -0.00403290 -0.00837741 0.00368169 0.00476247 0.00907379 -0.00210179 -0.00462319 0.00361350 -0.00809745 0.00996582 -0.00320343 0.01904460 0.00496785 -0.00596540 -0.00630352 -0.01882121 -0.00100787 0.01681980 ... ``` (file_force_constants)= ## `FORCE_CONSTANTS` and `force_constants.hdf5` If the force constants of a supercell are known, it is not necessary to prepared `FORCES`. Phonopy has an interface to read and write `FORCE_CONSTANTS` or `force_constants.hdf5`. To read and write these files are controlled by {ref}`force constants tags ` and {ref}`fc_format_tag`. VASP users can use {ref}`VASP DFPT interface ` to create `FORCE_CONSTANTS` from `vasprun.xml`. Quantum ESPRESSO users can use `q2r.x` to create force constants file by followng the instraction shown at {ref}`qe_q2r` Force constants are stored in either array shape of - Compact format: `(n_patom, n_satom, 3, 3)` - Full format: `(n_satom, n_satom, 3, 3)` where `n_satom` and `n_patom` are the numbers of atoms in supercell and primitive cell, respectively. ### Format of `FORCE_CONSTANTS` First line contains the first two elements of the shape of the force constants array, i.e., for `(n_satom, n_satom, 3, 3)`, the first and second numbers are the same and are the number of atoms in the supercell, and for `(n_patom, n_satom, 3, 3)`, they are the numbers of atoms in the primitive cell and supercell. If the first line contains only one number, it is assumed same as that of the former case. Below second line, force constants between atoms are written by every four lines. In first line of the four lines, anything can be written, i.e., just ignored. Second to fourth lines of the four lines are for the second rank tensor of force constant in Cartesian coordinates, i.e.: ``` xx xy xz yx yy yz zx zy zz ``` ### Example ``` 32 32 1 1 4.635786969900131 -0.000000000000000 -0.000000000000000 -0.000000000000000 4.635786969900130 -0.000000000000000 -0.000000000000000 -0.000000000000000 4.635786969900130 1 2 -0.246720998398056 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.018256999881458 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.018256999881458 ... 1 32 0.002646999982813 0.018011999883049 -0.000000000000000 0.018011999883049 0.002646999982813 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.035303999770773 2 1 -0.246720998398056 0.000000000000000 0.000000000000000 0.000000000000000 0.018256999881458 0.000000000000000 0.000000000000000 0.000000000000000 0.018256999881458 ... 32 32 4.635786969900131 0.000000000000000 0.000000000000000 0.000000000000000 4.635786969900130 0.000000000000000 0.000000000000000 0.000000000000000 4.635786969900130 ``` ### Format of `force_constants.hdf5` This is an alternative of `FORCE_CONSTANTS` but the data is stored in HDF5 format. See the detail of how to obtain this file, {ref}`fc_format_tag`. The data are stored as follows. `p2s_map` is introduced at version 1.12.6. Force constants data can be stored in the array shape of either `(n_satom, n_satom, 3, 3)` or `(n_patom, n_satom, 3, 3)`. In the later case, `p2s_map` is necessary for the consistency check and this gives the indices of atoms in the primitive cell in supercell index system. ``` In [1]: import h5py In [2]: f = h5py.File("force_constants.hdf5", 'r') In [3]: list(f) Out[3]: ['force_constants', 'p2s_map'] In [4]: f['force_constants'].shape Out[4]: (2, 64, 3, 3) In [5]: f['p2s_map'][:] Out[5]: array([ 0, 32], dtype=int32) ``` (qpoints_file)= ## `QPOINTS` (optional) Specific q-points are calculated using `QPOINTS = .TRUE.` tag and `QPOINTS` file. The file format of `QPOINTS` is as follows. The first line gives the number of q-points. Then the successive lines give q-points in reduced coordinate of reciprocal space of the input unit cell. ### Example ``` 512 -0.437500000000000 -0.437500000000000 -0.437500000000000 -0.312500000000000 -0.437500000000000 -0.437500000000000 -0.187500000000000 -0.437500000000000 -0.437500000000000 ... ``` (born_file)= ## `BORN` (optional) This file is used with the `--nac` option or `NAC` tag. The formula implemented is refered to {ref}`non_analytical_term_correction_theory`. ### Format In the first line, unit conversion factor is given. In versions 1.10.4 or later, the default value for each calculater can be used if characters than numerical number are given. The default values for the calculaters are found at {ref}`nac_default_value_interfaces`. In the second line, dielectric constant {math}`\epsilon` is specifed in Cartesian coordinates. The nine values correspond to the tensor elements of xx, xy, xz, yx, yy, yz, zx, zy, and zz. From the third line, Born effective charges {math}`Z` for the independent atoms in the **primitive cell** have to be written in Cartesian coordinates. The independent atoms can be found using the `-v` option. As shown below in the Al2O3 example, the independent atoms are marked by `*` in front of atomic positions: ``` % phonopy --pa R -v _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.12.0 Python version 3.9.6 Spglib version 1.16.2 Crystal structure was read from "phonopy_disp.yaml". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [0.6666666666666666, -0.3333333333333333, -0.3333333333333333] [0.3333333333333333, 0.3333333333333333, -0.6666666666666666] [0.3333333333333333, 0.3333333333333333, 0.3333333333333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.387113172649497 1.378200432815288 4.337119797109073 b -2.387113172649497 1.378200432815288 4.337119797109073 c 0.000000000000000 -2.756400865630577 4.337119797109073 Atomic positions (fractional): *1 Al 0.35209370789580 0.35209370789579 0.35209370789580 26.982 2 Al 0.64790629210421 0.64790629210420 0.64790629210421 26.982 3 Al 0.14790629210421 0.14790629210421 0.14790629210421 26.982 4 Al 0.85209370789579 0.85209370789580 0.85209370789579 26.982 *5 O 0.55580865378801 0.94419134621199 0.25000000000000 15.999 6 O 0.44419134621199 0.05580865378802 0.75000000000000 15.999 7 O 0.25000000000000 0.55580865378801 0.94419134621199 15.999 8 O 0.75000000000000 0.44419134621200 0.05580865378801 15.999 9 O 0.94419134621199 0.25000000000000 0.55580865378801 15.999 10 O 0.05580865378801 0.75000000000001 0.44419134621199 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.774226345298994 0.000000000000000 -0.000000000000000 b -2.387113172649497 4.134601298445865 0.000000000000000 c -0.000000000000000 0.000000000000000 13.011359391327222 Atomic positions (fractional): *1 Al 0.33333333333334 0.66666666666666 0.01876037456246 26.982 > 1 2 Al 0.33333333333334 0.66666666666666 0.31457295877087 26.982 > 2 3 Al 0.00000000000000 0.00000000000000 0.14790629210421 26.982 > 3 4 Al 0.66666666666666 0.33333333333334 0.18542704122913 26.982 > 4 5 Al 0.00000000000000 0.00000000000000 0.35209370789579 26.982 > 1 6 Al 0.00000000000000 0.00000000000000 0.64790629210421 26.982 > 2 7 Al 0.66666666666666 0.33333333333334 0.48123962543754 26.982 > 3 8 Al 0.33333333333334 0.66666666666666 0.51876037456246 26.982 > 4 9 Al 0.66666666666666 0.33333333333334 0.68542704122913 26.982 > 1 10 Al 0.66666666666666 0.33333333333334 0.98123962543754 26.982 > 2 11 Al 0.33333333333334 0.66666666666666 0.81457295877087 26.982 > 3 12 Al 0.00000000000000 0.00000000000000 0.85209370789579 26.982 > 4 *13 O 0.30580865378801 0.00000000000000 0.25000000000000 15.999 > 5 14 O 0.36085801287865 0.33333333333334 0.08333333333334 15.999 > 6 15 O 0.00000000000000 0.30580865378801 0.25000000000000 15.999 > 7 16 O 0.66666666666666 0.02752467954532 0.08333333333334 15.999 > 8 17 O 0.69419134621199 0.69419134621199 0.25000000000000 15.999 > 9 18 O 0.97247532045468 0.63914198712135 0.08333333333334 15.999 > 10 19 O 0.97247532045468 0.33333333333334 0.58333333333334 15.999 > 5 20 O 0.02752467954532 0.66666666666666 0.41666666666666 15.999 > 6 21 O 0.66666666666666 0.63914198712135 0.58333333333334 15.999 > 7 22 O 0.33333333333334 0.36085801287865 0.41666666666666 15.999 > 8 23 O 0.36085801287865 0.02752467954532 0.58333333333334 15.999 > 9 24 O 0.63914198712135 0.97247532045468 0.41666666666666 15.999 > 10 25 O 0.63914198712135 0.66666666666666 0.91666666666666 15.999 > 5 26 O 0.69419134621199 0.00000000000000 0.75000000000000 15.999 > 6 27 O 0.33333333333334 0.97247532045468 0.91666666666666 15.999 > 7 28 O -0.00000000000000 0.69419134621199 0.75000000000000 15.999 > 8 29 O 0.02752467954532 0.36085801287865 0.91666666666666 15.999 > 9 30 O 0.30580865378801 0.30580865378801 0.75000000000000 15.999 > 10 -------------------------------- super cell -------------------------------- ... ``` If VASP is used as the calculator for Born effective charge, and the hexagonal unit cell is used for the calculation, the Born effective charge tensors of atoms No. 1 and 13 have to be written in `BORN` file. ### Example ``` 14.400 3.269 0.000 0.000 0.000 3.269 0.000 0.000 0.000 3.234 2.981 0.000 0.000 0.000 2.981 0.000 0.000 0.000 2.952 -1.935 0.000 0.000 0.000 -2.036 -0.261 0.000 -0.261 -1.968 ``` or using the default NAC unit conversion factor (version 1.10.4 or later), ``` default value 3.269 0.000 0.000 0.000 3.269 0.000 0.000 0.000 3.234 2.981 0.000 0.000 0.000 2.981 0.000 0.000 0.000 2.952 -1.935 0.000 0.000 0.000 -2.036 -0.261 0.000 -0.261 -1.968 ``` phonopy-2.13.1/doc/install.md000066400000000000000000000136641420207747400160500ustar00rootroot00000000000000(install)= # Installation ```{contents} :depth: 3 :local: ``` (install_conda)= ## Installation via conda Conda is a software package management system. Once the conda system is set-up (see [miniforge](https://github.com/conda-forge/miniforge)), the installation of phonopy is super easy for any of Linux, MacOSX, and Windows. Phonopy is installed using conda by ```bash % conda install -c conda-forge phonopy ``` This phonopy's conda package is prepared and maintained by PaweÅ‚ T. Jochym at conda-forge channel (please be aware that this is not a trivial job). ### Minimum steps to install and use phonopy via conda In the following procedure, conda's environment (see [miniforge](https://github.com/conda-forge/miniforge)) is used not to interfere existing environment (mainly python environment). ```bash % conda create -n phonopy -c conda-forge % conda activate phonopy % conda install -c conda-forge phonopy ``` To exit from this conda's environment: ```bash % conda deactivate ``` To use this phonopy, entering this environment is necessary like below. ``` % conda activate phonopy (phonopy) % phonopy _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.12.0 Python version 3.9.6 Spglib version 1.16.2 Supercell matrix (DIM or --dim) was not explicitly specified. By this reason, phonopy_yaml mode was invoked. But "phonopy_params.yaml", "phonopy_disp.yaml" and "phonopy.yaml" could not be found. ___ _ __ _ __ ___ _ __ / _ \ '__| '__/ _ \| '__| | __/ | | | | (_) | | \___|_| |_| \___/|_| ``` (install_from_source)= ## Using HDF5 on NFS mounted file system Recent hdf5 versions just as installed may not work on NFS mounted file systems. In this case, setting the following environment variable may solve the problem: ```bash export HDF5_USE_FILE_LOCKING=FALSE ``` ## Installation from source code ### System requirement The procedure to setup phonopy is explained in this section. It is supposed that phonopy is installed on the recent linux distribution like Ubuntu or Fedora with Python version 3.6 or later. Mac OS X users may use conda (conda-forge channel) packages. Windows users should use conda (conda-forge channel) packages as well. Prepare the following Python libraries: - Python (>=3.6) and its header files - numpy (>=1.11) - matplotlib (>=2.0) - python-yaml (pyyaml) - python-h5py (h5py) - spglib It is recommended to install seekpath to plot phonon band structure: - seekpath Scipy is optional because most of features of phonopy can work without scipy, but scipy is needed for fitting to equations of states for quasi-harmonic phonon calculation. - scipy For the CP2K interface, the following package will be needed to install: - cp2k-input-tools ### Installing required packages by conda The python libraries can be installed using conda. Conda packages are distributed in binary. Minimum setup of conda envrironment is done by miniforge, which is downloaded at https://github.com/conda-forge/miniforge. It is strongly recommended to create conda's virtual environment by `conda create -n ` as written above. The installation of necessary libraries is done as follows: ```bash % conda install -c conda-forge numpy scipy h5py pyyaml matplotlib-base seekpath spglib ``` A libblas library installed can be chosen among `[openblas, mkl, blis, netlib]`. If specific one is expected, it is installed by (e.g. `openblas`) ``` % conda install -c conda-forge "libblas=*=*openblas" ``` If you need a compiler, ``` % conda install -c conda-forge complilers ``` (install_setup_py)= ### Building using setup.py If package installation is not possible or you want to compile with special compiler or special options, phonopy is built using `setup.py`. In this case, manual modification of `setup.py` may be needed. 1. Get the source code from github ```bash % git clone https://github.com/phonopy/phonopy.git % cd phonopy % git checkout master ``` 2. Run `setup.py` script ``` % python setup.py build % pip install -e . ``` (install_trouble_shooting)= ## Trouble shooting ### Remove previous phonopy installations Sometimes previous installations of phonopy prevent from loading newly installed phonopy. In this case, it is recommended to uninstall all the older phonopy packages by 1. Running `pip uninstall phonopy` as many times as no phonopy packages will be found. Error message may be shown, but don't mind it. Similarly do `conda uninstall phonopy`. 2. There may still exist litter of phonopy packages. So it is also recommend to remove them if it is found, e.g.: ``` % rm -fr ~/.local/lib/python*/site-packages/phonopy* ``` Set correct environment variables `PATH` and `PYTHONPATH` ### When using conda environment, this information is not applicable. In phonopy, `PATH` and `PYTHONPATH` play important roles. Of course the information about them can be easily found in internet (e.g. https://en.wikipedia.org/wiki/PATH_(variable)), so you really have to find information by yourself and read them. Even if you can't understand them, first you must ask to your colleagues or people before sending this unnecessary question (as a researcher using computer simulation) to the mailing list. The problem appears when phonopy execution and library paths are set multiple times in those environment variable. It is easy to check current environment variables by: ``` % echo $PATH ``` ``` % echo $PYTHONPATH ``` When multiple different phonopy paths are found, remove all except for what you really need. Then logout from the current shell (terminal) and open new shell (terminal) to confirm that the modification is activated. ### Missing Intel libraries when building from source using icc `LDSHARED="icc -shared"` may be of help. See this github issues, https://github.com/phonopy/phonopy/issues/123. phonopy-2.13.1/doc/interfaces.md000066400000000000000000000071571420207747400165250ustar00rootroot00000000000000(calculator_interfaces)= # Interfaces to calculators ```{contents} :depth: 3 :local: ``` The interfaces for VASP, WIEN2k, Quantum ESPRESSO (QE), ABINIT, Elk, SIESTA, CRYSTAL, DFTB+, TURBOMOLE, FHI-AIMS, and CASTEP are built in to the usual phonopy command. See the command options and how to invoke each of them at {ref}`force_calculators`. {ref}`LAMMPS interface ` is provided as an external tool by Abel Carreras. (interfaces_to_force_calculators)= ## List of force calculators Short tutorials for the force calculators are found in the following pages. ```{toctree} :maxdepth: 1 vasp wien2k qe abinit siesta elk crystal dftb+ turbomole cp2k aims castep Fleur ``` The VASP DFPT interface reads `vasprun.xml` and creates `FORCE_CONSTANTS` file. ```{toctree} :maxdepth: 1 vasp-dfpt ``` ## Physical unit system for calculator Physical unit systems used for the calculators are as follows: ``` | Distance Atomic mass Force Force constants ----------------------------------------------------------------- VASP | Angstrom AMU eV/Angstrom eV/Angstrom^2 WIEN2k | au (bohr) AMU mRy/au mRy/au^2 QE | au (bohr) AMU Ry/au Ry/au^2 ABINIT | au (bohr) AMU eV/Angstrom eV/Angstrom.au SIESTA | au (bohr) AMU eV/Angstrom eV/Angstrom.au Elk | au (bohr) AMU hartree/au hartree/au^2 CRYSTAL | Angstrom AMU eV/Angstrom eV/Angstrom^2 TURBOMOLE | au (bohr) AMU hartree/au hartree/au^2 CP2K | Angstrom AMU hartree/au hartree/Angstrom.au FHI-AIMS | Angstrom AMU eV/Angstrom eV/Angstrom^2 Fleur | au (bohr) AMU hartree/au hartree/au^2 ``` For these sets of physical properties, phonon frequency is calculated in THz. ## Default file name, value, and conversion factor ### Default unit cell file name for calculator Without specifying `-c` option, default file name for unit cell is used as shown below: ``` VASP | POSCAR WIEN2k | case.struct QE | unitcell.in ABINIT | unitcell.in SIESTA | input.fdf Elk | elk.in CRYSTAL | crystal.o DFTB+ | geo.gen TURBOMOLE | control CP2K | unitcell.inp FHI-AIMS | geometry.in Fleur | fleur.in ``` ### Default displacement distances Without specifying `DISPLACEMENT_DISTANCE` tag or `--amplitude` option, default displacement distance is used when creating supercells with displacements `CREATE_DISPLACEMENTS = .TRUE.` or `-d` option. The default value is dependent on calculator, and the list is shown below: ``` VASP | 0.01 Angstrom WIEN2k | 0.02 au (bohr) QE | 0.02 au (bohr) ABINIT | 0.02 au (bohr) SIESTA | 0.02 au (bohr) Elk | 0.02 au (bohr) CRYSTAL | 0.01 Angstrom DFTB+ | 0.01 au (bohr) TURBOMOLE | 0.02 au (bohr) CP2K | 0.01 Angstrom FHI-AIMS | 0.01 Angstrom Fleur | 0.02 au (bohr) ``` (frequency_default_value_interfaces)= ### Default unit conversion factor of phonon frequency to THz ``` VASP | 15.633302 WIEN2k | 3.44595837 QE | 108.97077 ABINIT | 21.49068 SIESTA | 21.49068 Elk | 154.10794 CRYSTAL | 15.633302 DFTB+ | 154.10794 TURBOMOLE | 154.10794 CP2K | 112.10516 FHI-AIMS | 15.633302 Fleur | 154.10794 ``` (nac_default_value_interfaces)= ### Default unit conversion factor for non-analytical term correction ``` VASP | 14.399652 WIEN2k | 2000 QE | 2 ABINIT | 51.422090 SIESTA | 51.422090 Elk | 1 CRYSTAL | 14.399652 DFTB+ | 14.399652 TURBOMOLE | 1 CP2K | None (N/A) FHI-AIMS | 14.399652 Fleur | 1 (but feature N/A) ``` phonopy-2.13.1/doc/output-files.md000066400000000000000000000204001420207747400170240ustar00rootroot00000000000000(output_files)= # Output files ```{contents} :depth: 2 :local: ``` The output data are stored in the following files on the current directory. ## List of files ### `band.yaml` Sets of phonon frequencies on band paths calculated by the {ref}`band-structure mode ` (e.g. `BAND` tag) are stored in the YAML format. `band.yaml` is viewed using the tool `phonopy-bandplot` ({ref}`bandplot_tool`). `phonopy-bandplot` can convert the data in the YAML format to that in the gnuplot-style format using the `--gnuplot` option. ### `mesh.yaml` A set of frequencies on irreducible q-points of a q-point mesh by the {ref}`mesh-sampling mode ` (`MESH` tag) is stored in the YAML format. ### `qpoints.yaml` A set of frequencies calculated by the {ref}`q-points mode ` (`QPOINTS` tag) is stored in the YAML format. ### `thermal_properties.yaml` {ref}`Thermal properties ` calculated are stored in the YAML format. The auxiliary tool `phonopy-propplot` ({ref}`propplot_tool`) can be used to plot the content of `thermal_properties.yaml`. ### `thermal_displacements.yaml` {ref}`Mean square displcements of atoms ` are stored in the YAML format. Without projecting eigenvectors along a specific direction, the results projected along Cartesianl coordinates, therefore three values for each atom at a temperature, are written into the file. ### `thermal_displacement_matrices.yaml` {ref}`Mean square displacement matricies of atoms ` are stored in the YAML format. Since the matrix for each atom at a temperature is symmetric, only six elements of it, xx, yy, zz, yz, xz, xy, are written in this order. ### `total_dos.dat` and `projected_dos.dat` {ref}`Total and projected DOS ` are stored in the simple format, respectively. `total_dos.dat` and `projected_dos.dat` are viewed using the auxiliary tool `phonopy-pdosplot` ({ref}`pdosplot_tool`). #### File format of `projected_dos.dat` The first column is the phonon frequency. The following colums are the projected density of states for atoms in the primitive cell. In the {ref}`NaCl example `, there are two atoms in the primitive cell, which are one Na and one Cl atoms. The order of atoms in the primitive cell is confirmed running phonopy with the `-v` option. The `projected_dos.dat` of this example is starting with the following lines: ``` # Sigma = 0.063253 -0.6695362607 0.0000000000 0.0000000000 -0.6379098952 0.0000000000 0.0000000000 -0.6062835296 0.0000000000 0.0000000000 -0.5746571641 0.0000000000 0.0000000000 -0.5430307986 0.0000000000 0.0000000000 -0.5114044331 0.0000000000 0.0000000000 -0.4797780675 0.0000000000 0.0000000000 -0.4481517020 0.0000000000 0.0000000000 -0.4165253365 0.0000000000 0.0000000000 -0.3848989710 0.0000000000 0.0000000000 -0.3532726054 0.0000000004 0.0000000006 -0.3216462399 0.0000000044 0.0000000066 -0.2900198744 0.0000000370 0.0000000551 -0.2583935089 0.0000002410 0.0000003596 -0.2267671433 0.0000012239 0.0000018260 ... ``` where from the left to right in each line, frequency, PDOS of Na and PDOS of Cl. The first line is just a comment to remember the sigma value used. With {ref}`xyz_projection_tag` tag specified, the format changes to represent x, y, and z components: ``` # Sigma = 0.063253 -0.6695362607 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.6315846221 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.5936329834 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.5556813448 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.5177297062 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4797780675 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4418264289 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4038747903 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.3659231516 0.0000000000 0.0000000000 0.0000000000 0.0000000001 0.0000000001 0.0000000001 -0.3279715130 0.0000000009 0.0000000009 0.0000000009 0.0000000014 0.0000000014 0.0000000014 -0.2900198744 0.0000000123 0.0000000123 0.0000000123 0.0000000184 0.0000000184 0.0000000184 ... ``` ### `phonopy.yaml` and `phonopy_disp.yaml` Phonopy configurations and crystal structures are stored in these files when running pre-process (`phonopy_disp.yaml`) or post-process (`phonopy.yaml`). `phonopy_disp.yaml` contains information used to create supercells with displacements. The format is hopefully understood just looking into it. `displacement` is written in Cartesian coordinates. ### `.hdf5` files See {ref}`hdf5_tag`. ## How to read phonopy YAML files Most phonopy results are written in the YAML format. YAML files are easily translated to the combination of lists and dictionaries in the python case. For each computer language, e.g., Ruby, each YAML parser is prepared and you can use those libraries to parse YAML files and analyze the data easily in conjunction with your favorite language. See http://www.yaml.org/. The basic of the YAML format is found easily on the web. In python, it is very easy to parse phonopy's yaml files, e.g., ```python import yaml with open("band.yaml") as f: data = yaml.load(f) ``` ### `mesh.yaml`, `band.yaml`, `qpoints.yaml` #### General ```{list-table} :header-rows: 1 :widths: 20 80 * - Key - Description * - nqpoint - Number of q-points calculated. * - natom - Number of atoms in the primitive cell. * - phonon - Key name of list for q-points. * - q-position - Position of q-vector in reduced coordinates. * - band - Key name of list for bands. * - frequency - Phonon frequency in a specified unit at each phonon mode * - eigenvector - Eigenvector at each phonon mode. Each eigenvector :math:`\mathbf{e}` of {ref}`dynamical matrix ` is shown as sets of three complex values of each atom along the Cartesian axes in the primitive cell. The real and imaginary values correspond to the left and right, respectively. A set of eigenvectors comprising all bands at a q-point forms a unitary matrix obtained as the result of numpy.linalg.eigh, i.e., LAPACK of routine _heevd. Therefore eigenvectors correspond to the column vectors of the unitary matrix. * - group_velocity - Group velocity at each phonon mode in the Cartesian coordinates defined in the unit cell. ``` #### Mesh sampling mode ```{list-table} :header-rows: 1 :widths: 20 80 * - Key - Description * - mesh - Numbers of mesh sampling points along axes of the primitive cell. * - weight - In the mesh sampling mode, only phonons at irreducible q-points are calculated in the default behavior. This value means the multiplicity of a q-point in the reciprocal space of the primitive cell. ``` #### Band structure mode ```{list-table} :header-rows: 1 :widths: 20 80 * - Key - Description * - distance - In the band structure mode, this value means the distance from the origin in the reciprocal space of the primitive cell. The unit is the reciprocal of length unit used in the real space. ``` ### `thermal_properties.yaml` The physical units of the thermal properties are given in the unit section of this YAML file. However the physical units are only correct when phonopy ran with proper physical units. See {ref}`thermal_properties_tag`. phonopy-2.13.1/doc/pdos.png000066400000000000000000004720521420207747400155330ustar00rootroot00000000000000‰PNG  IHDR×ðËDsBITÛáOàtEXtSoftwaregnome-screenshotï¿> IDATxœì½y€E™?þT¿ÇÜ“d’LNr’˜Hçz (ˆ"  ˆŠººÂOD¯ÕõÂãëêz®+¨ˆx¢¢ r.L !!äœLf&“9ß»»~tWuuÝÕï1ygR†IO÷SO=U]Ýý©§Ÿz]º  ´1„б6$;˜ß-3ÛmƘ;* »’ì¶+ÃJú2[? 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Aðl|:@¼æ@ ¸IYdêöJVªÈ\w5ÜœA’¬ÖCª×»j¬V¹f ‰b.•x8® yX€Â $e*±1¨ªˆ³mg”?|³3“%„¯$I9 ¡xÏŸwæQ×îÆ„ë‰ÚIÅ#Atä¢Ri’¬!™r盼aÁèÝ™(¥˜‚`VÛ?¡R}Ì@vTr‘S´HŒÏ£‘ÀÐ1:&-½)ómAšm••BÅNKêu<´ØwJ‹ZŽñØžÔ_‰–F#Y![àËpTÂÆ­C‚ÐâÒ”­¦/[$õ¨C2f©n”?æ‰0š5MÎÐ^¾D4—UæMêN Ù­ºµ\·~é««’¦ût&€i Jÿ* ¬}¦sê*YrBu|ðÀf:™bš©\cÖ$›]©W~ž¼ Š”à"†YDI0zÆ|R"éŽM”£%ÎxÑ‹RG®LLj¤)‹®V Z2¤£ºF§K*¥Še<ˆOaZ¹¹È‘¸ß‚µ'»IùfÈÔ—>ä^%žÈQ³õ\Ò÷¢á^na Èùš+²«—Lô².VÞˆ(ûU½e«oÞB˜;åj<¡¾µt­²ÑµÊmÓ3Ö­%Ðñ°ÆñÀÝWoŽjL3$^}©»t*Õaç:QTVd@O†PÒ@mÖ% DWûÌÞ'ÆfXØ>‚AŠBBõY;R•™À¡ÂÌ–a4PU­ =…ì'ŠKOa¾€ƒI¾;IVŸ®L£–ñ.„ (錀Q•áû¤’éE»­<[ µa­?´¨½ì³¢£.æ§•ª™hÒ&t•‡«rñN à’vr½‘) ¨õFGÅS#‹á#‘~¶ÜŠºÒ¨ pC }½…,†ýê5Ö…Q? oe¦.ÛŸËÙ)‹>ÞsDÒ°T¼˜­œÊšÔDLÏš 8qÅ<èµV¯§üM—oAx‚ÑOcB“µS ,îZ*Tþ$Ÿ å1tAf$@\a£§™*±EI y§äq4gj •±n¯U;¹¸p†1èj|ΡÚBŠÒ½HbQÏùng­áÌþ&¿h_ ƒKg‰=µµ×š[C¼!ÙÀ„lbÕ%§xƒ“¬WK(¿´ ¼ECŠP-­Ë0D¿AeǺYËV¿A£Õ¥£TöÚœ‘›¶¸‡i;„˜œ­îå$€\DôY^"ÇA©±É-…X6™Asvå øàg !Ÿ¼Xˆ}$ \ð¯u‘=²@äÂoâÂcâd!(%^NŒh¿XÇ™—¼°÷͇#ü"ÂÒ/fµ'iÈƇ#Éä´®.ÙUã’\¬ÔI…ƒo) zéñ]7$ì… è·ö01›[y¢§k,^?ûƒ ¥Þ+k é¨ +–щXÈ9v-á”°H“›X…ŠŒFcO#èøiNø¿ä枟–ƒ_ßIEND®B`‚phonopy-2.13.1/doc/phonopy-load.md000066400000000000000000000047531420207747400170120ustar00rootroot00000000000000(phonopy_load_command)= # phonopy-load command At phonopy v2.7.0, `phonopy-load` command is installed. This behaves similarly to `phonopy.load` ({ref}`phonopy_load`) in the phonopy python module. The main aim of introducing this command is to provide uniform usage over many different force calculators. Once `phonopy_disp.yaml` is created, the following operations will be the same using this command. The following default behaviours are different from that of those of `phonopy` command: 1. `phonopy_xxx.yaml` type file is always necessary in either of two ways: - `phonopy_xxx.yaml` type file is given as the first argument of the command. - `phonopy_xxx.yaml` type file is put in the current directory with one of the default filenames of `phonopy_params.yaml`, `phonopy_disp.yaml`, `phonopy.yaml`. The searching preference order is `phonopy_params.yaml` > `phonopy_disp.yaml` > `phonopy.yaml`. 2. `-c` option (read crystal structure) does not exist. 3. Use of command options is recommended, but phonopy configuration file can be read through `--config` option. 4. If parameters for non-analytical term correction (NAC) are found, NAC is automatically enabled. This can be disabled by `--nonac` option. 5. When force constants are calculated from displacements and forces dataset, force constants are automatically symmetrized. To disable this, `--no-sym-fc` option is used. 6. `--save-params` option is added. With this option, `phonopy_params.yaml` that contains most of the information to run phonopy, i.e., crystal structure, displacement-force dataset, and non-analytical term correction parameters. When displacement-force dataset didn't exist, force constants are written. ## Examples In the NaCl-qe example, ```bash % phonopy --qe -d --dim 2 2 2 --pa auto -c NaCl.in % phonopy-load -f NaCl-00{1,2}.out ``` With these commands, `phonopy_disp.yaml` and `FORCE_SETS` are created. After this step, it is unnecessary to specify `--qe` option to run with `phonopy-load`. The following command works to draw band structure. ```bash % phonopy-load --band auto -p ``` Data in `FORCE_SETS` and `BORN` can be saved in `phonopy_params.yaml` using `--save-params` option. Then phonons can be calculated only with this file as fillows: ``` % phonopy-load --save-params % mkdir test && cd test % mv ../phonopy_params.yaml . % phonopy-load --band auto -p ``` In the last line, `phonopy_params.yaml` is read without specifying because this filename is reserved name to be searched. phonopy-2.13.1/doc/phonopy-logo.png000066400000000000000000000075061420207747400172160ustar00rootroot00000000000000‰PNG  IHDR«0nIŠ™sRGB®ÎébKGDÿÿÿ ½§“ pHYs  šœtIMEÚ 0/Û 6•tEXtCommentCreated with GIMPW¡IDATxÚí]}PTUÿÝÝe\¾’AØXIEúǘj*R¾‚L’²Ð?ú£!lœ>0BŦ¡I‰¤eHÍIK…Ñ€4,Ì ¡šÁ@IPðqÙ–û¼¼ïÞwÏÞ]Ø•…̹¿™;ºç<÷œçœû»ÏyÎóœ«$Hø@&M‰¬$Hd• ‘U‚‰¬$Hd• ‘U‚‰¬$Üdµ—›rî ²š‰Èó< :::ðå—_"22Ç —  p–\®$Çq¸qã púôi444HOD‚kÈÊqÖ­[‡“'OB&ß(«Õjx{{cΜ9Xºt)RRR""}OO¾þúkô÷÷C©TbddDz*ìZK§””DÇ‘L&#¢K¡PB¡°YMÍÍÍÄó<‘ð§Û¶mÝ#A‚ gɽ~ýz¬\¹cccظq#ôz½Pçïïââb @¯×£©© ÄÀÀàìÙ³xôÑG±ÿ~¬^½ZÔ¶dU%¸Ì²Z[ÂÆ †„„0õ&“‰:;;)((ˆ‘óõõ¥žžQ{ü±dY%Ø…SÑg7W2™ Z­§NbÊûúú°{÷ni§/áÞ ]q"‚N§ÃŠ+˜ºC‡9…/Þ:QýÝÈMU\Ø•:Üíx]5Ÿ÷]œ•ã8¸»»ãá‡fÊ[ZZœjƒã8466";;Ë–-üyó€ï¾ûN°Ð=s;õõõÈÊÊBtt4æÌ™ƒððp$%%a×®]^2GV™²²2DFFB«ÕbÇŽBy{{;²³³±dÉ„‡‡cõêÕ¨­­0vl&ŠYæèÑ£ÈÈÈÀâÅ‹Šˆˆ¼öÚk¨ªª²Klóos_¿üò ÒÓÓŠèèh¡¼¯¯yyyxê©§†•+WâĉB½e»Ž’×,çÈK;åÑg|VKlÚ´iBÔžÏZ^^N<òˆÍJHH ÑÑÑqýlžç©¶¶–ÂÂÂì¶€<==éðáÃd2™lú郃ƒTYYI«V­Ý›““Cmmm”œœl·ý­[·ÒØØ˜¨]˾FFF¨¬¬Œ<==ÇÕuîܹôLjڥ¦¦&zÿý÷iÆŒÌ=>ø Óúõëí¶»|ùrêíí<]PPP£‡=9ooï»âÛ´•çyÚ°a#ëåååYŸx≠' }úé§6û5OöæÍ›‰ã8A^&“Ñš5k¨°°rssE›ÀwÞyÇ&¡:dWëù°wýùçŸvu¢ÔÔTÑ ”MEEE”••EîîîÌ88ÀëܹsvûöððpHϘ˜bæ ##ƒ–/_Nr¹œ‘U*•ô /Ж-[˜1mذH©T ㈥œœœ{—¬CCC”’’ÂÈ>û쳑5::𠍦¦†Z[[éĉ4þ|‘ܲeËH¯×Û´T›7ofde2åçç3ÖøÆäãã#ÈpGÅÅÅ"¨½½z{{E:Ìž=›>üðCúá‡èüùóTYYIsçÎɽñÆv­ªõ<©T*ª¯¯gVˆ3gÎ0„ñðð K—. m S{{;ݺuKôº»»Svv6UUUQKK Áåíí=¡Ìàà Ó¿6åU*´Z-SV[[;éyQ©TÊ477chhˆ)S*•¶)¯ÕjEíž9sfRz.X°@ô\¸pÁfìüÕW_…Bñÿl}CCººº˜ ­­M˜3¹'óÌ]JVžçqíÚ5á,âùçŸG~~>šššžž>逳£÷ŽŽŠ\"ëaiõ5 SÖÙÙ9-ïëׯcllŒ)“Ëåv®\.‡\.gÊ.]º4)|}}áææÆ”Yºo–ðóó¹7;wîdžOAA`Íš5P«Õ“~î WNxPPþúë/ô÷÷ƒã8Èd2(•Jxzz o¬+ÎÄ:zÿÝLŽ¥µ˜NXû»ŽŒÓº~ppÐ%IKøøøØMôÄÇÇãøñãÂK¶sçNƒã8 àÛo¿lܸqÒVÕå–U¡PÀ××:!!!Ðjµ`––é<`my!ñ;wlúáS ëå×–>Q½-b9»bY[w{nÄÇÇÃ××—)Û»w/ °°‰Ù³g»$}{_0¨T*(*··\šL&Ѳ÷ØcM‹®Z­J¥RdmûûûmÊF˜L&—êÚÕÕ%:¦cW^§Ó!22’)+..”––¡Ñh\b¤îk²zyyañâÅ¢ò³gÏÚµªíííLYrrò´èºdÉ‘u½sç.^¼hSþâÅ‹¢U`²ºþþûï0 L™­sÇ–«“u¸­½½………èéé···yqI´é~&«Z­FBB‚è­þꫯlN|__~ûí7¦.##cZt7ož(lf0ð믿2:šÿ¬««cˆ¥R©šš:©åÿرcÊÓÒÒ0sæL›K¸½Ø´^¯G^^ŒF#°pá–¬Sr¢fŠðúë¯#<<\â1œh¹á+((`"ééé ™òñ˜Ûß½{7³Áãy¥¥¥ÈÁqFFF°wï^Æ¿,))qzî-“"LœÖÇÇ[·nuhŸ‘——Çèlþz$77×µ|˜Ì—:nÜTžåA{íYÖoÙ²eÜt«¥lww·HöÊ•+6å/_¾LnnnŒlXXµ´´²™™™L½¿¿?uvvŽ;~Ø8QeKvëÖ­ŽË^ÊÅÅÅÑÐÐFZ±bSŸ’’"ÔO”nµNõ}òÉ'Âaóµ{÷n›c¶…«W¯’ŸŸs@@€Ë¿púl@MM ½ûî»´bÅ ÑéwwwÊÌ̤‚‚*))q¸ÍŸþ™Ž?NO>ù¤ÍÜø‘#G„‡ÑÕÕE‡¢—_~Y$›M§N¢––ÑG‰Μ¼ÂÿÎXþæ8Žzè!ºzõªÍ‡ÕßßOÕÕÕ´}ûvQÿ‹-¢={öPGG‡p&bÏž=´hÑ"‘ì_|AÕÕÕÔ××'"ø( @tµ®nnnk—¨¶ÈÊq………Q||<=óÌ3Ì .s¥¥¥Õ|pæ•W^aÚÙ±cÇ?OÖ·ÞzË¡cpJ¥Òñ v¾”µ¼þþûo""*..žP6##ƒ™hóßõz=Q\\œˆ ~~~C………tçλ«¡¡aÂþ·mÛFDDEEEÊÖÔÔØœ“ .ÐG}DQQQ"’jµZJII¡ƒÚµúã‘Õz•ñöö¦§Ÿ~šrss…yžhU´FYY™Ð®§§§h•s8gÿO¾¾>èõú ý¹\.J]Ž2±ŽïY#88 …F£ÑnVÅìi4øúú2:Zú¦ƒƒƒ0ÏóLòœݲ—¼Á•+WìÆ_‰~~~Ðh40¸yó¦Ý¹âyAAALÚÔÒ€þþ~ bddD¹\•JF#Ü7^¢E§ÓáòåËÌ<¶¶¶¢··WhO¡Pc·ôÁíÛ·Žk×®!-- eeeP*•.«;®ñõõ‚]ct&e/]êhfF­VC­VßU–L©T"44tÊtµîW£ÑˆRÀw›Ñ3ËŒâdÛ³|Ɉ …‰‰‰‡BW¦úúúðÙgŸ‰ŽZÇx£¢¢ïtûßÿ=Î;µZÄÄD„††ŠâÃS²jHd½?}Ö©·';¥K¿DV ÿFHqV ÿüfÈ‘TæIEND®B`‚phonopy-2.13.1/doc/phonopy-module.md000066400000000000000000000537201420207747400173560ustar00rootroot00000000000000(phonopy_module)= # Phonopy API for Python ```{contents} :depth: 2 :local: ``` **This is under development. Configurations may alter.** Requests or suggestions are very welcome. ## Import modules After setting the phonopy python path, the phonopy module is imported by: ```python from phonopy import Phonopy ``` Crystal structure is defined by the `PhonopyAtoms` class. The `PhonopyAtoms` module is imported by: ```python from phonopy.structure.atoms import PhonopyAtoms ``` The instance of `PhonopyAtoms` can be made by reading a crystal structure in a variety of calculator formats found at {ref}`calculator_interfaces`. ```python from phonopy.interface.calculator import read_crystal_structure unitcell, _ = read_crystal_structure("POSCAR-unitcell", interface_mode='vasp') ``` For VASP format, the keyword argument of `interface_mode` can be omitted. For QE, ```python unitcell, _ = read_crystal_structure("NaCl.in", interface_mode='qe') ``` Note that `read_crystal_structure` returns a tuple and the first element is th `PhonopyAtoms` instance. ## Work flow The work flow is schematically shown in {ref}`workflow`. ### Pre-process The first step is to create a `Phonopy` object with at least two arguments, a unit cell (`PhonopyAtoms` object, see {ref}`phonopy_Atoms`) and a supercell matrix (3x3 array, see {ref}`variable_supercell_matrix`). In the following example, a {math}`2\times 2\times 2` supercell is created. The displacements to be introduced to the supercell are internally generated by the `generate_displacements()` method with the `distance` keyword argument. The supercells with displacements are obtained by `get_supercells_with_displacements()` method as a list of `PhonopyAtoms` objects. ```python import numpy as np from phonopy import Phonopy from phonopy.structure.atoms import PhonopyAtoms a = 5.404 unitcell = PhonopyAtoms(symbols=['Si'] * 8, cell=(np.eye(3) * a), scaled_positions=[[0, 0, 0], [0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0], [0.25, 0.25, 0.25], [0.25, 0.75, 0.75], [0.75, 0.25, 0.75], [0.75, 0.75, 0.25]]) phonon = Phonopy(unitcell, supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]]) phonon.generate_displacements(distance=0.03) supercells = phonon.supercells_with_displacements ``` In this example, the displacement distance is set to 0.03 (in Angstrom if the crystal structure uses the Angstrom unit and the default value is 0.01.) The frequency unit conversion factor to THz has to be set by using the `factor` keyword in `Phonopy` class. The factors are `VaspToTHz` for VASP, `Wien2kToTHz` for Wien2k, `AbinitToTHz` for Abinit, `PwscfToTHz` for Pwscf, `ElkToTHz` for Elk, `SiestaToTHz` for Siesta, `CrystalToTHz` for CRYSTAL, `FleurToTHz` for Fleur, `VaspToTHz`, and `DftbpToTHz` for DFTB+ is the default value. For example: ```python from phonopy.units import AbinitToTHz phonon = Phonopy(unitcell, supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], factor=AbinitToTHz) ``` Some more information on physical unit conversion is found at {ref}`frequency_conversion_factor_tag`, {ref}`physical_unit_conversion`, and {ref}`calculator_interfaces`. ### Post process Forces on atoms are supposed to be obtained by running force calculator (e.g. VASP) with each supercell with a displacement. Then the forces in the calculation outputs have to be collected by users. However output parsers for selected calculators are found under `phonopy.interface`, which may be useful. The forces have to be stored in a specific structure: a numpy array (or nested list) as follows: ```python [ [ [ f_1x, f_1y, f_1z ], [ f_2x, f_2y, f_2z ], ... ], # first supercell [ [ f_1x, f_1y, f_1z ], [ f_2x, f_2y, f_2z ], ... ], # second supercell ... ] ``` This array (`sets_of_forces`) is set to the `Phonopy` object by: ```python phonon.forces = sets_of_forces ``` This is the case when the set of atomic displacements is generated internally. The information of displacements is already stored in the `Phonopy` object. But if you want to input the forces together with the corresponding custom set of displacements, `displacement_dataset` has to be prepared as a python dictionary as follows: ```python displacement_dataset = {'natom': number_of_atoms_in_supercell, 'first_atoms': [ {'number': atom index of displaced atom (starting with 0), 'displacement': displacement in Cartesian coordinates, 'forces': forces on atoms in supercell}, {...}, ...]} ``` This is set to the `Phonopy` object by: ```python phonopy.dataset = displacement_dataset ``` From the set of displacements and forces, force constants internally with calculated supercell sets of forces by ```python phonon.produce_force_constants() ``` If you have force constants and don't need to create force constants from forces and displacements, simply set your force constants by ```python phonon.force_constants = force_constants ``` The force constants matrix is given in 4 dimensional array (better to be a numpy array of `dtype='double', order='C'`). The shape of force constants matrix is `(N, N, 3, 3)` where `N` is the number of atoms in the supercell and 3 gives Cartesian axes. The compact force constants matrix with `(Np, N, 3, 3)` where `Np` is the number of atoms in the primitive cell is also supported. See the details at {ref}`file_force_constants`. ## Phonon calculation (phonopy_save_parameters)= ### Save parameters (`phonopy.save`) Basic information and parameters needed for phonon calculation are saved into a file by `phonopy.save`. ```python phonon.save() ``` The default file name is `phonopy_params.yaml`. Force sets, displacements, Born effective charges, and dielectric constant are written in the default behaviour. If force constants are needed to be written in the yaml file, the argument `settings` is set as follows: ```python phonon.save(settings={'force_constants': True}) ``` (phonopy_load)= ### Shortcut to load input files (`phonopy.load`) `phonopy.load` is a convenient python method to create `Phonopy` instance loading forces, displacements, and parameters for non-analytical term correction. The details are found in the docstring that can be seen by (e.g., in ipython) ```python In [1]: import phonopy In [2]: help(phonopy.load) ``` Examples of how to use `phonopy.load` are listed below. `phonopy_params.yaml` may contain all information needed to prepare phonon calculation: ```python phonon = phonopy.load("phonopy_params.yaml") ``` More detailed configuration can be given as follows: ```python phonon = phonopy.load(supercell_matrix=[2, 2, 2], primitive_matrix='auto', unitcell_filename="POSCAR", force_constants_filename="force_constants.hdf5") ``` With `is_nac=True` (default), `BORN` file in the current directory is read if it exists. If supercell is passed and `primitive matrix` and `supercell_matrix` are not set, the primitive cell is automatically searched: ```python phonon = phonopy.load(supercell_filename="SPOSCAR", force_constants_filename="force_constants.hdf5") ``` If `FORCE_SETS` exists in the current directory, this below works to be ready for post-process calculation with automatic choice of primitive matrix: ```python phonon = phonopy.load(supercell_filename="SPOSCAR") ``` For example, in the `example/NaCl` directory, phonon band structure of NaCl is easily plotted by ```python In [1]: import phonopy In [2]: ph = phonopy.load(supercell_filename="SPOSCAR", log_level=1) Supercell structure was read from "SPOSCAR". NAC params were read from "BORN". Force constants were read from "FORCE_CONSTANTS". In [3]: print(ph.primitive) lattice: - [ 0.000000000000000, 2.845150738087836, 2.845150738087836 ] # a - [ 2.845150738087836, 0.000000000000000, 2.845150738087836 ] # b - [ 2.845150738087836, 2.845150738087836, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 In [4]: ph.nac_params Out[4]: {'born': array([[[ 1.08703000e+00, -5.17677526e-34, -1.06309751e-33], [-5.45419984e-34, 1.08703000e+00, 1.06309751e-33], [ 0.00000000e+00, 3.08148791e-33, 1.08703000e+00]], [[-1.08672000e+00, -2.93244455e-35, 5.15939995e-34], [ 5.45264441e-34, -1.08672000e+00, -5.15939995e-34], [ 0.00000000e+00, 0.00000000e+00, -1.08672000e+00]]]), 'factor': 14.4, 'dielectric': array([[2.43533967, 0. , 0. ], [0. , 2.43533967, 0. ], [0. , 0. , 2.43533967]])} In [5]: ph.auto_band_structure(plot=True).show() ``` ### Band structure Set band paths (`run_band_structure()`) and get the results (`get_band_structure_dict()`). A dictionary with `qpoints`, `distances`, `frequencies`, `eigenvectors`, `group_velocities` is returned by `get_band_structure_dict()`. Eigenvectors can be obtained when `with_eigenvectors=True` at `run_band_structure()`. See the details at docstring of `Phonopy.get_band_structure_dict`. Phonon frequency is sqrt(eigenvalue). A negative eigenvalue has to correspond to the imaginary frequency, but for the plotting, it is set as the negative value in the above example. In addition, you need to multiply by your unit conversion factor. In the case of VASP to transform to THz, the factor is 15.633302. In `example/NaCl`, the phonopy is executed from python script, e.g., ```python import phonopy from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections path = [[[0, 0, 0], [0.5, 0, 0.5], [0.625, 0.25, 0.625]], [[0.375, 0.375, 0.75], [0, 0, 0], [0.5, 0.5, 0.5], [0.5, 0.25, 0.75]]] labels = ["$\\Gamma$", "X", "U", "K", "$\\Gamma$", "L", "W"] qpoints, connections = get_band_qpoints_and_path_connections(path, npoints=51) phonon = phonopy.load("phonopy_disp.yaml") phonon.run_band_structure(qpoints, path_connections=connections, labels=labels) phonon.plot_band_structure().show() # To plot DOS next to band structure phonon.run_mesh([20, 20, 20]) phonon.run_total_dos() phonon.plot_band_structure_and_dos().show() # To plot PDOS next to band structure phonon.run_mesh([20, 20, 20], with_eigenvectors=True, is_mesh_symmetry=False) phonon.run_projected_dos() phonon.plot_band_structure_and_dos(pdos_indices=[[0], [1]]).show() ``` `path_connections` and `labels` are unnecessary to set unless nice looking plotting is needed. To obtain eigenvectors, it is necessary to inform to store eigenvectors by: ```python phonon.run_band_structure(bands, with_eigenvectors=True) ``` To obtain group velocities: ```python phonon.run_band_structure(bands, with_group_velocities=True) ``` Automatic selection of band paths using [SeeK-path](https://seekpath.readthedocs.io/en/latest/) is invoked by ```python phonon.auto_band_structure() ``` and to plot ```python phonon.auto_band_structure(plot=True).show() ``` To use this method, `seekpath` python module is needed. ### Mesh sampling Set sampling mesh (`set_mesh`) in reciprocal space. The irreducible _q_-points and corresponding _q_-point weights, eigenvalues, and eigenvectors are obtained by `get_mesh_dict()`. `mesh` gives the sampling mesh with Monkhorst-Pack scheme. The keyword `shift` gives the fractional mesh shift with respect to the neighboring grid points. ```python mesh = [20, 20, 20] phonon.run_mesh(mesh) mesh_dict = phonon.get_mesh_dict() qpoints = mesh_dict['qpoints'] weights = mesh_dict['weights'] frequencies = mesh_dict['frequencies'] eigenvectors = mesh_dict['eigenvectors'] group_velocities = mesh_dict['group_velocities'] ``` To obtain eigenvectors, it is necessary to inform to store eigenvectors by: ```python phonon.run_mesh([20, 20, 20], with_eigenvectors=True) ``` and for group velocities: ```python phonon.run_mesh([20, 20, 20], with_group_velocities=True) ``` The first argument of `run_mesh()` can be a float value, which is a length measure as explained at {ref}`mp_tag`, for example: ```python phonon.run_mesh(100.0) ``` ### DOS and PDOS Before starting mesh sampling has to be finished. Then set parameters (`run_total_dos()` or `run_projected_dos()`) and write the results into files (`write_total_dos()` and `write_projected_dos()`). In the case of PDOS, the eigenvectors have to be calculated in the mesh sampling. To get the results `get_total_dos_dict()` and `get_projected_dos_dict()` can be used. To plot total DOS, ```python phonon.run_mesh([20, 20, 20]) phonon.run_total_dos() phonon.plot_total_dos().show() ``` and projected DOS ```python phonon.run_mesh([20, 20, 20], with_eigenvectors=True, is_mesh_symmetry=False) phonon.run_projected_dos() phonon.plot_projected_dos().show() ``` Convenient shortcuts exist as follows: ```python phonon.auto_total_dos(plot=True).show() ``` and ```python phonon.auto_projected_dos(plot=True).show() ``` ### Thermal properties Before starting the thermal property calculation, the mesh sampling calculation has to be done in the **THz unit**. The unit conversion factor for phonon frequency is set in the pre-process of Phonopy with the `factor` keyword. Calculation range of temperature is set by the parameters `run_thermal_properties`. Helmholtz free energy, entropy, heat capacity at constant volume at temperatures are obtained by `get_thermal_properties_dict`, where the results are given as a dictionary of temperatures, Helmholtz free energy, entropy, and heat capacity with keys `temperatures`, `free_energy`, `entropy`, and `heat_capacity`, respectively. ```python phonon.run_mesh([20, 20, 20]) phonon.run_thermal_properties(t_step=10, t_max=1000, t_min=0) tp_dict = phonon.get_thermal_properties_dict() temperatures = tp_dict['temperatures'] free_energy = tp_dict['free_energy'] entropy = tp_dict['entropy'] heat_capacity = tp_dict['heat_capacity'] for t, F, S, cv in zip(temperatures, free_energy, entropy, heat_capacity): print(("%12.3f " + "%15.7f" * 3) % ( t, F, S, cv )) phonon.plot_thermal_properties().show() ``` ### Non-analytical term correction To apply non-analytical term correction, Born effective charge tensors for all atoms in **primitive** cell, dielectric constant tensor, and the unit conversion factor have to be correctly set. The tensors are given in Cartesian coordinates. ```python born = [[[1.08878299, 0, 0], [0, 1.08878299, 0], [0, 0, 1.08878299]], [[-1.08878299, 0, 0], [0, -1.08878299, 0], [0, 0, -1.08878299]]] epsilon = [[2.56544559, 0, 0], [0, 2.56544559, 0], [0, 0, 2.56544559]] factors = 14.400 phonon.nac_params = {'born': born, 'factor': factors, 'dielectric': epsilon} ``` ## Data structure ### Eigenvectors Eigenvectors are given as the column vectors. Internally phonopy uses `numpy.linalg.eigh` and `eigh` is a wrapper of LAPACK. So eigenvectors follow the convention of LAPACK, which can be shown at http://docs.scipy.org/doc/numpy/reference/generated/numpy.linalg.eigh.html Eigenvectors corresponding to phonopy yaml output are obtained as follows. #### Band structure ```python if eigvecs is not None: for eigvecs_on_path in eigvecs: for eigvecs_at_q in eigvecs_on_path: for vec in eigvecs_at_q.T: print(vec) ``` #### Mesh sampling ```python if eigvecs is not None: for eigvecs_at_q in eigvecs: for vec in eigvecs_at_q.T: print(vec) ``` (phonopy_Atoms)= ## `PhonopyAtoms` class ### Initialization The usable keywords in the initialization are: ```python cell=None, scaled_positions=None, positions=None, numbers=None, symbols=None, masses=None, magnetic_moments=None, ``` At least three arguments have to be given at the initialization, which are - `cell` - `positions` or `scaled_positions` - `symbols` or `numbers` (phonopy_Atoms_variables)= ### Variables The following variables are implemented in the `PhonopyAtoms` class in `phonopy/structure/atoms.py`. (phonopy_Atoms_cell)= #### `cell` Basis vectors are given in the matrix form in Cartesian coordinates. ```python [ [ a_x, a_y, a_z ], [ b_x, b_y, b_z ], [ c_x, c_y, c_z ] ] ``` #### `scaled_positions` Atomic positions in fractional coordinates. ```python [ [ x1_a, x1_b, x1_c ], [ x2_a, x2_b, x2_c ], [ x3_a, x3_b, x3_c ], ... ] ``` #### `positions` Cartesian positions of atoms. ```python positions = np.dot(scaled_positions, cell) ``` where `np` means the numpy module (`import numpy as np`). #### `symbols` Chemical symbols, e.g., ```python ['Zn', 'Zn', 'O', 'O'] ``` for the ZnO unit cell. #### `numbers` Atomic numbers, e.g., ```python [30, 30, 8, 8] ``` for the ZnO unit cell. #### `masses` Atomic masses, e.g., ```python [65.38, 65.38, 15.9994, 15.9994] ``` for the ZnO unit cell. ### Attributes ``` cell positions scaled_positions masses magnetic_moments symbols numbers volume ``` where `volume` is the getter only. ### Methods `unitcell.get_number_of_atoms()` is equivalent to `len(unitcell)`. An instance can be deep-copied by `unitcell.copy()`. Human-readable crystal structure in Yaml format is shown by `print(unitcell)`. `unitcell.to_tuple` converts to spglib crystal structure (https://spglib.github.io/spglib/python-spglib.html#crystal-structure-cell). ## Definitions of variables (variable_primitive_matrix)= ### Primitive matrix Primitive matrix {math}`M_\mathrm{p}` is a tranformation matrix from lattice vectors to those of a primitive cell if there exists the primitive cell in the lattice vectors. Following a crystallography convention, the transformation is given by ```{math} ( \mathbf{a}_\mathrm{p} \; \mathbf{b}_\mathrm{p} \; \mathbf{c}_\mathrm{p} ) = ( \mathbf{a}_\mathrm{u} \; \mathbf{b}_\mathrm{u} \; \mathbf{c}_\mathrm{u} ) M_\mathrm{p} ``` where {math}`\mathbf{a}_\mathrm{u}`, {math}`\mathbf{b}_\mathrm{u}`, and {math}`\mathbf{c}_\mathrm{u}` are the column vectors of the original lattice vectors, and {math}`\mathbf{a}_\mathrm{p}`, {math}`\mathbf{b}_\mathrm{p}`, and {math}`\mathbf{c}_\mathrm{p}` are the column vectors of the primitive lattice vectors. Be careful that the lattice vectors of the `PhonopyAtoms` class are the row vectors ({ref}`phonopy_Atoms_cell`). Therefore the phonopy code, which relies on the `PhonopyAtoms` class, is usually written such as ```python primitive_lattice = np.dot(original_lattice.T, primitive_matrix).T, ``` or equivalently, ```python primitive_lattice = np.dot(primitive_matrix.T, original_lattice) ``` (variable_supercell_matrix)= ### Supercell matrix Supercell matrix {math}`M_\mathrm{s}` is a transformation matrix from lattice vectors to those of a super cell. Following a crystallography convention, the transformation is given by ```{math} ( \mathbf{a}_\mathrm{s} \; \mathbf{b}_\mathrm{s} \; \mathbf{c}_\mathrm{s} ) = ( \mathbf{a}_\mathrm{u} \; \mathbf{b}_\mathrm{u} \; \mathbf{c}_\mathrm{u} ) M_\mathrm{s} ``` where {math}`\mathbf{a}_\mathrm{u}`, {math}`\mathbf{b}_\mathrm{u}`, and {math}`\mathbf{c}_\mathrm{u}` are the column vectors of the original lattice vectors, and {math}`\mathbf{a}_\mathrm{s}`, {math}`\mathbf{b}_\mathrm{s}`, and {math}`\mathbf{c}_\mathrm{s}` are the column vectors of the supercell lattice vectors. Be careful that the lattice vectors of the `PhonopyAtoms` class are the row vectors ({ref}`phonopy_Atoms_cell`). Therefore the phonopy code, which relies on the `PhonopyAtoms` class, is usually written such as ```python supercell_lattice = np.dot(original_lattice.T, supercell_matrix).T, ``` or equivalently, ```python supercell_lattice = np.dot(supercell_matrix.T, original_lattice) ``` ### Symmetry search tolerance Symmetry search tolerance (often the name `symprec` is used in phonopy) is used to determine symmetry operations of the crystal structures. The physical unit follows that of input crystal structure. ## Getting parameters for non-analytical term correction Parameters for non-analytical term correction may be made as follows. This example assumes that the user knows what are the unit cell and primitive cell and that the Born effective charge and dielectric constant were calculated using VASP code by the unit cell. ```python import io import numpy as np from phonopy.units import Hartree, Bohr from phonopy.structure.symmetry import symmetrize_borns_and_epsilon from phonopy.interface.vasp import VasprunxmlExpat with io.open("vasprun.xml", "rb") as f: vasprun = VasprunxmlExpat(f) vasprun.parse(): epsilon = vasprun.epsilon borns = vasprun.born unitcell = vasprun.cell borns_, epsilon_ = symmetrize_borns_and_epsilon( borns, epsilon, unitcell, primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], supercell_matrix=np.diag([2, 2, 2]), symprec=1e-5) nac_params = {'born': borns_, 'factor': Hartree * Bohr, 'dielectric': epsilon_} ``` ## PhononDB at Kyoto university The phonon calculation database at http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/index.html can be easily used from phonopy-API. Downloading the raw data, e.g., `mp-361-20180417.tar.lzma` and expand it. In the directory `mp-361-20180417`, ```python % ipython ``` or we can use jupyter notebook. The data is loaded by ```python In [1]: import phonopy In [2]: ph = phonopy.load("phonon.yaml") ``` For example, the band structure is plotted by ```python In [3]: ph.auto_band_structure(plot=True).show() ``` and similarly for PDOS ```python In [4]: ph.auto_projected_dos(plot=True).show() ``` phonopy-2.13.1/doc/phonopy-slide-top.png000066400000000000000000000303571420207747400201560ustar00rootroot00000000000000‰PNG  IHDRÈÅšV} œiCCPiccH‰•–TY†_UçDjrlr$Ӏ䨀‚d0ÑtÝ„¶mh’˜AF0¡CTpT‚ŒQÄÀ `À< ƒ€20 2,ÍÎîÙݳ÷œ[ï«[¯nýõªÞ9?ä.&ŸŸKÈKxºÐÂÂ#h¸A€X@P™¬$¾³¿¿/Â`aü{L=Ðìx×h¶×¿_ÿ¯!ÉŽNbù#ÅNb%"|n6Y|A2(R×LMæÏr>ÂÒD ÂGg9vžÏÍrÔ<ߘ›àŠðSðd&S i©ÓRX±H2a›ËC˜Ž°‹Ãd#œ†ð’ÄÄõ³|a½¨êû·žQ¢žLf¬ˆçße.ðnÜ$~3ýÿ\Žÿ‰ Â…gh Iæ¼fGdͪã×ûˆ˜µÂo¹ì¹ùsÌz/0+É5bÙL7ŸÆ;/0S°x/7™´À‚õ¢þ¼„¾¢þÑ G'¹.p ׃±Àœ ÐNᆬXà¤ø@ŸÅ9®¢º@ Ò#ð½cbÒ¢6sñYÉœ ¯E a"=ìh7wQ,šÏOvõä'ø/êOðÕ“RE÷&#?ØÇ1½ýûø‹Ö¸ƒ`,€%°JŽNKž꺞Ÿ.àÆr’iÎÈN‰¦1x,ã%43Skf÷Ýüg}ÿpn?A²øÅš úoŒ.ÖÖŽЈ@fd±¦½)E.¬a )ó5ôìˆ@H  40B´Y;à„èô~ „ƒµ€8 @*ÈÛ@È{À~P Ž€ã œg@3¸®€ëà6è÷Á0†Ák0¦À4A8ˆQ!H Ò† !3ˆ9@î/…C‘P,ă„P&´ʃ ¡RèTý ‡®@7¡^è4Aï /0 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But the document here explains how to calculate phonons using phonopy, i.e., using the finite displacement and supercell approach. .. contents:: :depth: 2 :local: Supported QE-PW tags --------------------------- Currently QE-PW tags that phonopy can read are shown below. Only ``ibrav = 0`` type representation of crystal structure is supported. More tags may be supported on request. :: nat, ntyp, celldm(1), ATOMIC_SPECIES, ATOMIC_POSITIONS, CELL_PARAMETERS How to run ---------- The procedure of QE-phonopy calculation is shown below using the NaCl example found in ``example/NaCl-QE`` directory. 1) Read a QE-PW input file and create supercells with :ref:`qe_mode` option:: % phonopy --qe -d --dim="2 2 2" -c NaCl.in In this example, 2x2x2 supercells are created. ``supercell.in`` and ``supercell-xxx.in`` (``xxx`` are numbers) give the perfect supercell and supercells with displacements, respectively. In the case of the NaCl example, two files ``supercell-001.in`` and ``supercell-002.in`` are created. In these supercell files, lines only relevant to crystal structures are given. ``phonopy_disp.yaml`` is also generated, which contains information about supercell and displacements. 2) To make QE-PW input files, necessary setting information is added to ``supercell-xxx.in`` files, e.g., by:: % for i in {001,002};do cat header.in supercell-$i.in >| NaCl-$i.in; done where ``header.in`` is specially made for this NaCl example and this file is found in ``example/NaCl-QE`` directory. This setting is of course dependent on systems and has to be written for each interested system. Note that supercells with displacements must not be relaxed in the force calculations, because atomic forces induced by a small atomic displacement are what we need for phonon calculation. Then QE-PW supercell calculations are executed to obtain force on atoms, e.g., as follows:: % mpirun pw.x -i NaCl-001.in |& tee NaCl-001.out % mpirun pw.x -i NaCl-002.in |& tee NaCl-002.out 3) To create ``FORCE_SETS``, that is used by phonopy, the following phonopy command is executed:: % phonopy -f NaCl-001.out NaCl-002.out Here ``.out`` files are the saved text files of standard outputs of the QE-PW calculations. If more supercells with displacements were created in the step 1, all ``.out`` files are given in the above command. To run this command, ``phonopy_disp.yaml`` has to be located in the current directory because the information on atomic displacements stored in ``phonopy_disp.yaml`` are used to generate ``FORCE_SETS``. See some more detail at :ref:`qe_force_sets_option`. 4) Now post-process of phonopy is ready to run. The unit cell file used in the step 1 has to be specified but ``FORCE_SETS`` is automatically read. Examples of post-process are shown below. :: % phonopy --qe -c NaCl.in -p band.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 1.13.0 Python version 2.7.14 Spglib version 1.10.3 Calculator interface: qe Band structure mode Settings: Supercell: [2 2 2] Primitive axis: [ 0. 0.5 0.5] [ 0.5 0. 0.5] [ 0.5 0.5 0. ] Spacegroup: Fm-3m (225) Computing force constants... max drift of force constants: -0.001194 (zz) -0.000000 (zz) Reciprocal space paths in reduced coordinates: [ 0.00 0.00 0.00] --> [ 0.50 0.00 0.00] [ 0.50 0.00 0.00] --> [ 0.50 0.50 0.00] [ 0.50 0.50 0.00] --> [-0.00 -0.00 0.00] [ 0.00 0.00 0.00] --> [ 0.50 0.50 0.50] ... |pwscf-band| .. |pwscf-band| image:: NaCl-pwscf-band.png :width: 50% ``--qe -c NaCl.in`` is specific for the QE-phonopy calculation but the other settings are totally common among calculator interfaces such as :: % phonopy --qe -c NaCl.in --dim="2 2 2" [other-OPTIONS] [setting-file] For settings and command options, see :ref:`setting_tags` and :ref:`command_options`, respectively, and for examples, see :ref:`examples_link`. Non-analytical term correction (Optional) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ To activate non-analytical term correction, :ref:`born_file` is required. This file contains the information of Born effective charge and dielectric constant. These physical values are also obtained from the PW (``pw.x``) & PH (``ph.x``) codes in Quantum ESPRESSO package. There are two steps. The first step is usual self-consistent field (SCF) calculation by and the second step is running its response function calculations under DFPT. For the SCF calculation, the input file ``NaCl.in`` looks like:: &control calculation = 'scf' tprnfor = .true. tstress = .true. pseudo_dir = '/home/togo/espresso/pseudo/' / &system ibrav = 0 nat = 8 ntyp = 2 ecutwfc = 70.0 / &electrons diagonalization = 'david' conv_thr = 1.0d-9 / ATOMIC_SPECIES Na 22.98976928 Na.pbe-spn-kjpaw_psl.0.2.UPF Cl 35.453 Cl.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal Na 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na 0.0000000000000000 0.5000000000000000 0.5000000000000000 Na 0.5000000000000000 0.0000000000000000 0.5000000000000000 Na 0.5000000000000000 0.5000000000000000 0.0000000000000000 Cl 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl 0.5000000000000000 0.0000000000000000 0.0000000000000000 Cl 0.0000000000000000 0.5000000000000000 0.0000000000000000 Cl 0.0000000000000000 0.0000000000000000 0.5000000000000000 CELL_PARAMETERS angstrom 5.6903014761756712 0 0 0 5.6903014761756712 0 0 0 5.6903014761756712 K_POINTS automatic 8 8 8 1 1 1 where more the k-point mesh numbers are specified. This may be exectued as:: mpirun ~/espresso/bin/pw.x -i NaCl.in |& tee NaCl.out Many files whose names stating with ``pwscf`` should be created. These are used for the next calculation. The input file for the response function calculations, ``NaCl.ph.in``, is created as follows:: &inputph tr2_ph = 1.0d-14, epsil = .true. / 0 0 0 Similary ``ph.x`` is executed:: % mpirun ~/espresso/bin/ph.x -i NaCl.ph.in |& tee NaCl.ph.out Finally the Born effective charges and dielectric constant are obtained in the output file ``NaCl.ph.out``. The ``BORN`` file has to be created manually following the ``BORN`` format (:ref:`born_file`). The ``BORN`` file for this NaCl calculation would be something like below:: default value 2.472958201 0 0 0 2.472958201 0 0 0 2.472958201 1.105385 0 0 0 1.105385 0 0 0 1.105385 -1.105385 0 0 0 -1.105385 0 0 0 -1.105385 Once this is made, the non-analytical term correction is included just adding the ``--nac`` option as follows:: % phonopy --qe --nac -c NaCl.in -p band.conf |pwscf-band-nac| .. |pwscf-band-nac| image:: NaCl-pwscf-band-NAC.png :width: 50% .. _qe_q2r: Using ``q2r.x`` to create phonopy force constants file ------------------------------------------------------- **Experimental** A parser of ``q2r.x`` output is implemented experimentally. Currently command-line user interface is not prepared. Using the following script, the force constants file readable by phonopy is created. Probably thus obtained force constants are required to be symmetrized by the translational invariance condition using ``FC_SYMMETRY = .TRUE.``. :: #!/usr/bin/env python import sys from phonopy.interface.qe import read_pwscf, PH_Q2R primcell_filename = sys.argv[1] q2r_filename = sys.argv[2] cell, _ = read_pwscf(primcell_filename) q2r = PH_Q2R(q2r_filename) q2r.run(cell) q2r.write_force_constants() Saving this script as ``make_fc_q2r.py``, this is used as, e.g., :: % python make_fc_q2r.py NaCl.in NaCl.fc This gives ``force_constants.hdf5`` file in the compact format (see :ref:`file_force_constants`). From version 1.13.2, full supercell force constants can be written by ``q2r.run(cell, is_full_fc=True)`` instead of ``q2r.run(cell)`` in the above script. ``FORCE_CONSTANTS`` file instead of ``force_constants.hdf5`` can be obtained by ``q2r.write_force_constants(fc_format='text')``. Non-analytical term correction ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Treatment of non-analytical term correction (NAC) is different between phonopy and QE. For insulator, QE automatically calculate dielectric constant and Born effective charges at PH calculation when q-point mesh sampling mode (``ldisp = .true.``), and these data are written in the Gamma point dynamical matrix file (probably in ``.dyn1`` file). When running ``q2r.x``, these files are read including the dielectric constant and Born effective charges, and the real space force constants where QE-NAC treatment is done are written to the q2r output file. This is not that phonopy expects. Therefore the dielectric constant and Born effective charges data have to be removed manually from the Gamma point dynamical matrix file before running ``q2r.x``. Alternatively Gamma point only PH calculation with 'epsil = .false.' can generate the dynamical matrix file without the dielectric constant and Born effective charges data. So it is possible to replace the Gamma point file by this Gamma point only file to run ``q2r.x`` for phonopy. Creating BORN file ^^^^^^^^^^^^^^^^^^^ If the ``q2r.x`` output contains dielectric constant and Born effective charges, the following script can generate ``BORN`` format text. :: #!/usr/bin/env python import sys import numpy as np from phonopy.structure.symmetry import elaborate_borns_and_epsilon from phonopy.interface.qe import read_pwscf, PH_Q2R primcell_filename = sys.argv[1] q2r_filename = sys.argv[2] cell, _ = read_pwscf(primcell_filename) q2r = PH_Q2R(q2r_filename) q2r.run(cell, parse_fc=False) if q2r.epsilon is not None: borns, epsilon, _ = elaborate_borns_and_epsilon( cell, q2r.borns, q2r.epsilon, supercell_matrix=np.diag(q2r.dimension), symmetrize_tensors=True) print("default") print(("%13.8f" * 9) % tuple(epsilon.ravel())) for z in borns: print(("%13.8f" * 9) % tuple(z.ravel())) Saving this script as ``make_born_q2r.py``, :: % python make_born_q2r.py NaCl.in NaCl.fc > BORN NaCl example ^^^^^^^^^^^^^ NaCl example is found at https://github.com/phonopy/phonopy/tree/master/example/NaCl-QE-q2r. :: % phonopy --qe -c NaCl.in --dim="8 8 8" --band="0 0 0 1/2 0 0 1/2 1/2 0 0 0 0 1/2 1/2 1/2" --readfc --readfc-format=hdf5 --fc-symmetry --nac -p |q2r-band-nac| .. |q2r-band-nac| image:: NaCl-q2r-band-NAC.png :width: 50% phonopy-2.13.1/doc/qha.md000066400000000000000000000235421420207747400151470ustar00rootroot00000000000000(phonopy_qha)= # Quasi harmonic approximation ```{contents} :depth: 2 :local: ``` ## Usage of `phonopy-qha` Using phonopy results of thermal properties, thermal expansion and heat capacity at constant pressure can be calculated under the quasi-harmonic approximation. `phonopy-qha` is the script to run fitting and calculation to perform it. Mind that at leave 5 volume points are needed to run `phonopy-qha` for fitting. An example of the usage for `example/Si-QHA` is as follows. To watch selected plots: ``` % phonopy-qha -p e-v.dat thermal_properties.yaml-{-{5..1},{0..5}} ``` ```{figure} Si-QHA.png ``` Without plots: ``` % phonopy-qha e-v.dat thermal_properties.yaml-{-{5..1},{0..5}} ``` The first argument is the filename of volume-energy data (in the above example, `e-v.dat`). The volumes and energies are given in {math}`\text{Angstrom}^3` and eV, respectively. Theses energies are only dependent on volume but not on temperature unless using `--efe` option. Therefore in the simplest case, these are taken as the electronic total energies at 0K. An example of the volume-energy file is: ``` # cell volume energy of cell other than phonon 140.030000 -42.132246 144.500000 -42.600974 149.060000 -42.949142 153.720000 -43.188162 158.470000 -43.326751 163.320000 -43.375124 168.270000 -43.339884 173.320000 -43.230619 178.470000 -43.054343 183.720000 -42.817825 189.070000 -42.527932 ``` Lines starting with `#` are ignored. The following arguments of `phonopy-qha` are the filenames of `thermal_properties.yaml`'s calculated at the volumes given in the volume-energy file. These filenames have to be ordered in the same order as the volumes written in the volume-energy file. Since the volume v.s. free energy fitting is done at each temperature given in `thermal_properties.yaml`, all `thermal_properties.yaml`'s have to be calculated in the same temperature ranges and with the same temperature step. `phonopy-qha` can calculate thermal properties at constant pressure up to the temperature point that is one point less than that in `thermal_properties.yaml` because of the numerical differentiation with respect to temperature points. Therefore `thermal_properties.yaml` has to be calculated up to higher temperatures than that expected by `phonopy-qha`. Another example for Aluminum is found in the `example/Al-QHA` directory. If the condition under pressure is expected, {math}`PV` terms may be included in the energies, or equivalent effect is applied using `--pressure` option. Experimentally, temperature dependent energies are supported by `--efe` option. The usage is written at https://github.com/phonopy/phonopy/blob/develop/example/Cu-QHA/README. (phonopy_qha_options)= ### Options #### `-h` Show help. The available options are shown. Without any option, the results are saved into text files in simple data format. #### `--tmax` The maximum temperature calculated is specified. This temperature has to be lower than the maximum temperature calculated in `thermal_properties.yaml` to let at least one temperature points fewer. The default value is `--tmax=1000`. #### `--pressure` Pressure is specified in GPa. This corresponds to the {math}`pV` term described in the following section {ref}`theory_of_qha`. Note that bulk modulus obtained with this option than 0 GPa is incorrect. #### `-b` Fitting volume-energy data to an EOS, and show bulk modulus (without considering phonons). This is made by: ``` % phonopy-qha -b e-v.dat ``` #### `--eos` EOS is chosen among `vinet`, `birch_murnaghan`, and `murnaghan`. The default EOS is `vinet`. ``` % phonopy-qha --eos='birch_murnaghan' -b e-v.dat ``` #### `-p` The fitting results, volume-temperature relation, and thermal expansion coefficient are plotted on the display. #### `-s` The calculated values are written into files. #### `--sparse` This is used with `-s` or `-p` to thin out the number of plots of the fitting results at temperatures. For example with `--sparse=10`, 1 in 10 temperature curves is only plotted. (phonopy_qha_efe_option)= #### `--efe` **Experimental** Temperature dependent energies other than phonon free energy are included with this option. This is used such as: ``` % phonopy-qha -p --tmax=1300 --efe fe-v.dat e-v.dat thermal_properties.yaml-{00..10} ``` ```{figure} Cu-QHA.png ``` The temperature dependent energies are stored in `fe-v.dat`. The file format is: ``` # volume: 43.08047896 43.97798894 44.87549882 45.77300889 46.67051887 47.56802885 48.46553883 49.36304881 50.26055878 51.15806876 52.05557874 # T(K) Free energies 0.0000 -17.27885993 -17.32227490 -17.34336569 -17.34479760 -17.32843604 -17.29673896 -17.25081954 -17.19263337 -17.12356816 -17.04467997 -16.95752155 10.0000 -17.27886659 -17.32228126 -17.34337279 -17.34481060 -17.32844885 -17.29675204 -17.25083261 -17.19264615 -17.12358094 -17.04469309 -16.95753464 20.0000 -17.27887453 -17.32228804 -17.34338499 -17.34482383 -17.32846353 -17.29676491 -17.25084547 -17.19265900 -17.12359399 -17.04470709 -16.95754774 ... ``` The first column gives temperatures in K and the following columns give electronic free energies in eV at temperatures and at unit (primitive) cell volumes. The lines starting with `#` are ignored. This file doesn't contain the information about cell volumes. Instead, the volumes are obtained from `e-v.dat` file. The energies in `e-v.dat` are not used when `--efe` option is used. The temperature points are expected to be the same as those in `thermal_properties.yaml` at least up to the maximum temperature specified for `phonopy-qha`. An example is given in `example/Cu-QHA`. The `fe-v.dat` contains electronic free energy calculated following, e.g., Eqs. (11) and (12) in the paper by Wolverton and Zunger, Phys. Rev. B, **52**, 8813 (1994) (of course this paper is not the first one that showed these equations): ```{math} S_\text{el}(V) = -gk_{\mathrm{B}}\Sigma_i \{ f_i(V) \ln f_i(V) + [1-f_i(V)]\ln [1-f_i(V)] \} ``` with ```{math} f_i(V) = \left\{ 1 + \exp\left[\frac{\epsilon_i(V) - \mu(V)}{T}\right] \right\}^{-1} ``` and ```{math} E_\text{el}(V) = g\sum_i f_i(V) \epsilon_i(V), ``` where {math}`g` is 1 or 2 for collinear spin polarized and non-spin polarized systems, respectively. For VASP, a script to create `fe-v.dat` and `e-v.dat` by these equations is prepared as `phonopy-vasp-efe`, which is used as: ``` % phonopy-vasp-efe --tmax=1500 vasprun.xml-{00..10} ``` where `vasprun.xml-{00..10}` have to be computed for the same unit cells as those used for `thermal_properties.yaml`. When `phonopy` was run with `PRIMITIVE_AXES` or `--pa` option, the unit cells for computing electronic eigenvalues have to be carefully chosen to agree with those after applying `PRIMITIVE_AXES`, or energies are scaled a posteriori. (phonopy_qha_output_files)= ### Output files The physical units of V and T are {math}`\text{Angstrom}^3` and K, respectively. The unit of eV for Helmholtz and Gibbs energies, J/K/mol for {math}`C_V` and entropy, GPa for for bulk modulus and pressure are used. - Bulk modulus {math}`B_T` (GPa) vs {math}`T` (`bulk_modulus-temperature.*`) - Gibbs free energy {math}`G` (eV) vs {math}`T` (`gibbs-temperature.*`) - Heat capacity at constant pressure {math}`C_p` (J/K/mol) vs {math}`T` computed by {math}`-T\frac{\partial^2 G}{\partial T^2}` from three {math}`G(T)` points (`Cp-temperature.*`) - Heat capacity at constant pressure {math}`C_p` (J/K/mol) vs {math}`T` computed by polynomial fittings of {math}`C_V(V)` (`Cv-volume.dat`) and {math}`S(V)` (`entropy-volume.dat`) for {math}`\partial S/\partial V` (`dsdv-temperature.dat`) and numerical differentiation of {math}`\partial V/\partial T`, e.g., see Eq.(5) of PRB **81**, 174301 by Togo _et al._ (`Cp-temperature_polyfit.*`). This may give smoother {math}`C_p` than that from {math}`-T\frac{\partial^2 G}{\partial T^2}`. - Volumetric thermal expansion coefficient {math}`\beta` vs {math}`T` computed by numerical differentiation (`thermal_expansion.*`) - Volume vs {math}`T` (`volume-temperature.*`) - Thermodynamics Grüneisen parameter {math}`\gamma = V\beta B_T/C_V` (no unit) vs {math}`T` (`gruneisen-temperature.dat`) - Helmholtz free energy (eV) vs volume (`helmholtz-volume.*`). When `--pressure` option is specified, energy offset of {math}`pV` is added. See also the following section ({ref}`theory_of_qha`). (theory_of_qha)= ## Thermal properties in (_T_, _p_) space calculated under QHA Here the word 'quasi-harmonic approximation' is used for an approximation that introduces volume dependence of phonon frequencies as a part of anharmonic effect. A part of temperature effect can be included into total energy of electronic structure through phonon (Helmholtz) free energy at constant volume. But what we want to know is thermal properties at constant pressure. We need some transformation from function of _V_ to function of _p_. Gibbs free energy is defined at a constant pressure by the transformation: ```{math} G(T, p) = \min_V \left[ U(V) + F_\mathrm{phonon}(T;\,V) + pV \right], ``` where ```{math} \min_V[ \text{function of } V ] ``` means to find unique minimum value in the brackets by changing volume. Since volume dependencies of energies in electronic and phonon structures are different, volume giving the minimum value of the energy function in the square brackets shifts from the value calculated only from electronic structure even at 0 K. By increasing temperature, the volume dependence of phonon free energy changes, then the equilibrium volume at temperatures changes. This is considered as thermal expansion under this approximation. `phonopy-qha` collects the values at volumes and transforms into the thermal properties at constant pressure. phonopy-2.13.1/doc/reference.md000066400000000000000000000123531420207747400163320ustar00rootroot00000000000000# References ## Method used in phonopy (reference_force_constants)= ### Generation of force constants In phonopy, force constants are generated based on finite displacement method. Crystal symmetry is used to reduce the calculation cost and numerical noise of the force constants. Firstly a symmetry reduced set of atomic displacements is generated. After the atomic force calculations, the set of atomic displacements are expanded using the symmetry and then all the elements of force constans between atoms in a primitive cell and the supercell are fit to the symmetry expanded forces of atoms in supercells using Moore–Penrose pseudoinverse. This procedure may considered as a variant of {ref}`reference_plk`. Some of the details are found in the appendix of the following paper: - L. Chaput, A. Togo, I. Tanaka, and G. Hug, Phys. Rev. B, 84, 094302 (2011) (reference_plk)= ### Parlinski-Li-Kawazoe method Parlinski-Li-Kawazoe method is based on the supercell approach with the finite displacement method. Force constants are calculated using Moore–Penrose pseudoinverse by fitting symmetry reduced elements of force constans to the linear relations between atomic forces and atomic displacements. The pseudoinverse is easy to handle arbitrary number of displacements amplitudes and directions, and can rely on the existing library, e.g., LAPACK. - K. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997) (reference_thermal_expansion)= ### Thermal expansion using quasi-harmonic approximation In {ref}`phonopy-qha `, thermal properties at constant pressure is obtained from the thermodynamic definition. To achieve Legendre transformation, volume-energy function is generated from a set of Helmholtz free energies and _pV_ terms at volumes by fitting to a smooth function for which equations of states are prepared in phonopy-qha. The volume dependence of the Helmholtz free energy is included from quasi-harmonicity. When using DFT-GGA (-LDA), often we should have some amount of error in the absolute value since phonon frequencies are underestimated (overestimated). However the value of some ratio like thermal expansion coefficient is often very well estimated. An example is shown in the following paper: - A. Togo, L. Chaput, I. Tanaka, G. Hug, Phys. Rev. B, 81, 174301-1-6 (2010) (reference_NAC)= ### Non-analytical term correction Non-metallic crystals are polarized by atomic displacements and the generated macroscopic field changes force constants near {math}`\Gamma` point. This contribution is included through non-analytical term correction. - R. M. Pick, M. H. Cohen, and R. M. Martin, Phys. Rev. B 1, 910, (1970) (reference_dp_dp_NAC)= ### Correction by dipole-dipole interaction 1. P. Giannozzi, S. Degironcoli, P. Pavone, and S. Baroni, Phys. Rev. B 43, 7231 (1991) 2. X. Gonze, J.-C. Charlier, D.C. Allan, and M.P. Teter Phys. Rev. B 50, 13035(R) (1994) 3. X. Gonze, and C. Lee, Phys. Rev. B 55, 10355 (1997) Currently phonopy implements the method by Gonze _et al._ written in the above two papers (2 and 3) as the default method. (reference_wang_NAC)= ### Interpolation scheme at general _q_-points with non-analytical term correction This is an interpolation scheme using phonons at {math}`\mathbf{q}\rightarrow \mathbf{0}` with the correction by Pick _et al._ and other commensurate points. - Y. Wang , J. J. Wang , W. Y. Wang , Z. G. Mei , S. L. Shang , L. Q. Chen and Z K Liu, J. Phys.: Condens. Matter. 22, 202201 (2010) The first derivative of this expression, which is for example used for group velocity calculation, is described in the following paper: - Atsushi Togo, Laurent Chaput, and Isao Tanaka, Phys. Rev. B, 91, 094306-1-31 (2015) ## Other methods and software for calculating force constants (reference_small_displacement)= ### Parlinsk-Li-Kawazoe method [PHONON](http://wolf.ifj.edu.pl/phonon/) is the original implementation of the Parlinsk-Li-Kawazoe method. ### Small displacement method - Dario Alfè, Computer Physics Communications, 180, 2622 (2009) [PHON](http://www.homepages.ucl.ac.uk/~ucfbdxa/phon/) is based on the small displacement method. (reference_dfpt)= ### DFPT - Paolo Giannozzi, Stefano de Gironcoli, Pasquale Pavone, and Stefano Baroni, Phys. Rev. B, **43**, 7231 (1991) - Xavier Gonze and Changyol Lee, Phys. Rev. B **55**, 10355 (1997) Currently there are several many implementations such as [Abinit](http://www.abinit.org/) [Quantum espresso](http://www.quantum-espresso.org/) [Elk](http://elk.sourceforge.net/), etc. VASP can calculate force constants using DFPT however only at Gamma-point. ## For the study of basics ### Phonons - Introduction to Lattice Dynamics, Martin. T. Dove, Cambridge university press - Thermodynamics of Crystals, Duane C. Wallace, Dover Publications - Electrons and Phonons by J. M. Ziman, Oxford University Press - The Physics of Phonons by G. P. Srivastava, CRC Press ### Symmetry - International Tables for Crystallography - IUCr - Symmetry Relationships between Crystal Structures by Ulrich Müller, Oxford University Press - Bilbao crystallographic server, https://www.cryst.ehu.es/ - Supplementary Material for the Lekeitio School, https://www.cryst.ehu.es/html/lekeitio.html, the presentation by B. 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When both of equivalent command-line option and setting tag are set simultaneously, the command-line option supersedes the setting tag. The configuration file is recommended to place at the first position for the mixed use of setting tags and command-line options, i.e., ```bash % phonopy setting.conf [command-line-options] ``` For specifying real and reciprocal points, fractional values (e.g. `1/3`) are accepted. However fractional values must not have space among characters (e.g. `1 / 3`) are not allowed. ## Basic tags (dimension_tag)= ### `DIM` The supercell is created from the input unit cell. When three integers are specified, a supercell elongated along axes of unit cell is created. ``` DIM = 2 2 3 ``` In this case, a 2x2x3 supercell is created. When nine integers are specified, the supercell is created by multiplying the supercell matrix {math}`\mathrm{M}_\mathrm{s}` with the unit cell. For example, ``` DIM = 0 1 1 1 0 1 1 1 0 ``` the supercell matrix is ```{math} \mathrm{M}_\mathrm{s} = \begin{pmatrix} 0 & 1 & 1 \\ 1 & 0 & 1 \\ 1 & 1 & 0 \end{pmatrix} ``` where the rows correspond to the first three, second three, and third three sets of numbers, respectively. When lattice parameters of unit cell are the column vectors of {math}`\mathbf{a}_\mathrm{u}`, {math}`\mathbf{b}_\mathrm{u}`, and {math}`\mathbf{c}_\mathrm{u}`, those of supercell, {math}`\mathbf{a}_\mathrm{s}`, {math}`\mathbf{b}_\mathrm{s}`, {math}`\mathbf{c}_\mathrm{s}`, are determined by, ```{math} ( \mathbf{a}_\mathrm{s} \; \mathbf{b}_\mathrm{s} \; \mathbf{c}_\mathrm{s} ) = ( \mathbf{a}_\mathrm{u} \; \mathbf{b}_\mathrm{u} \; \mathbf{c}_\mathrm{u} ) M_\mathrm{s} ``` Be careful that the axes in `POSCAR` is defined by three row vectors, i.e., {math}`( \mathbf{a}_\mathrm{u} \; \mathbf{b}_\mathrm{u} \; \mathbf{c}_\mathrm{u} )^T`. (primitive_axis_tag)= ### `PRIMITIVE_AXES` or `PRIMITIVE_AXIS` When specified, transformation from the input unit cell to the primitive cell is performed. With this, the primitive cell basis vectors are used as the coordinate system for the phonon calculation. The transformation matrix is specified by nine values. The first, second, and third three values give the rows of the 3x3 matrix as follows: ``` PRIMITIVE_AXES = 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 ``` Likewise, ``` PRIMITIVE_AXES = 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0 ``` The primitive cell for building the dynamical matrix is created by multiplying primitive-axis matrix {math}`\mathrm{M}_\mathrm{p}`. Let the matrix as, ```{math} \mathrm{M}_\mathrm{p} = \begin{pmatrix} 0.0 & 0.5 & 0.5 \\ 0.5 & 0.0 & 0.5 \\ 0.5 & 0.5 & 0.0 \end{pmatrix} ``` where the rows correspond to the first three, second three, and third three sets of numbers, respectively. When lattice parameters of unit cell (set by `POSCAR`) are the column vectors of {math}`\mathbf{a}_\mathrm{u}`, {math}`\mathbf{b}_\mathrm{u}`, and {math}`\mathbf{c}_\mathrm{u}`, those of supercell, {math}`\mathbf{a}_\mathrm{p}`, {math}`\mathbf{b}_\mathrm{p}`, {math}`\mathbf{c}_\mathrm{p}`, are determined by, ```{math} ( \mathbf{a}_\mathrm{p} \; \mathbf{b}_\mathrm{p} \; \mathbf{c}_\mathrm{p} ) = ( \mathbf{a}_\mathrm{u} \; \mathbf{b}_\mathrm{u} \; \mathbf{c}_\mathrm{u} ) \mathrm{M}\_\mathrm{p}. ``` {math}`\mathrm{M}_\mathrm{p}` is a change of basis matrix and so {math}`\mathrm{M}_\mathrm{p}^{-1}` must be an integer matrix. Be careful that {math}the axes in `POSCAR` is defined by three row vectors, i.e., {math}`( \mathbf{a}_\mathrm{u} \; \mathbf{b}_\mathrm{u} \; \mathbf{c}_\mathrm{u} )^T`. **New in v1.14.0** `PRIMITIVE_AXES = AUTO` is supported. This enables to choose the transformation matrix automatically. Since the choice of the primitive cell is arbitrary, it is recommended to use `PRIMITIVE_AXES = AUTO` to check if a possible transformation matrix exists or not. ### `ATOM_NAME` When a crystal structure format has no information about chemical symbols, this tag is used to specify chemical symbols. ``` ATOM_NAME = Si O ``` ### `EIGENVECTORS` When this tag is `.TRUE.`, eigenvectors are calculated. (mass_tag)= ### `MASS` This tag is not necessary to use usually, because atomic masses are automatically set from the chemical symbols. Atomic masses of a **primitive cell** are overwritten by the values specified. The order of atoms in the primitive cell that is defined by `PRIMITIVE_AXIS` tag can be shown using `-v` option. It must be noted that this tag does not affect to the symmetry search. For example, when there are six atoms in a primitive cell, `MASS` is set as follows : ``` MASS = 28.085 28.085 16.000 16.000 16.000 16.000 ``` (magmom_tag)= ### `MAGMOM` Symmetry of spin such as collinear magnetic moments is considered using this tag. The number of values has to be equal to the number of atoms in the unit cell, not the primitive cell or supercell. If this tag is used with `-d` option (`CREATE_DISPLACEMENTS` tag), `MAGMOM` file is created. This file contains the `MAGMOM` information of the supercell used for VASP. Unlike `MAGMOM` in VASP, `*` can not be used, i.e., all the values (the same number of times to the number of atoms in unit cell) have to be explicitly written. ``` MAGMOM = 1.0 1.0 -1.0 -1.0 ``` (cell_filename_tag)= ### `CELL_FILENAME` ``` CELL_FILENAME = POSCAR-unitcell ``` See {ref}`cell_filename_option`. (frequency_conversion_factor_tag)= ### `FREQUENCY_CONVERSION_FACTOR` Unit conversion factor of frequency from input values to your favorite unit can be specified, but the use should be limited and it is recommended to use this tag to convert the frequency unit to THz in some exceptional case, for example, a special force calculator whose physical unit system is different from the default setting of phonopy is used. If the frequency unit is different from THz, though it works just for seeing results of frequencies, e.g., band structure or DOS, it doesn't work for derived values like thermal properties and mean square displacements. The default values for calculators are those to convert frequency units to THz. The default conversion factors are shown at {ref}`frequency_default_value_interfaces`. These are determined following the physical unit systems of the calculators. How to calculated these conversion factors is explained at {ref}`physical_unit_conversion`. ## Displacement creation tags ### `CREATE_DISPLACEMENTS` Supercells with displacements are created. This tag is used as the post process of phonon calculation. ``` CREATE_DISPLACEMENTS = .TRUE. DIM = 2 2 2 ``` (displacement_distance_tag)= ### `DISPLACEMENT_DISTANCE` Finite atomic displacement distance is set as specified value when creating supercells with displacements. The default displacement amplitude is 0.01 Angstrom, but when the `wien2k`, `abinit`, `Fleur` or `turbomole` option is specified, the default value is 0.02 Bohr. ### `DIAG` When this tag is set `.FALSE.`, displacements in diagonal directions are not searched, i.e. all the displacements are along the lattice vectors. `DIAG = .FALSE.` is recommended if one of the lattice parameter of your supercell is much longer or much shorter than the other lattice parameters. (pm_displacement_tag)= ### `PM` This tag specified how displacements are found. When `PM = .FALSE.`, least displacements that can calculate force constants are found. This may cause less accurate result. When `PM = .TRUE.`, all the displacements that are opposite directions to the least displacements are also found, which is called plus-minus displacements here. The default setting is `PM = AUTO`. Plus-minus displacements are considered with this tag. If the plus and minus displacements are symmetrically equivalent, only the plus displacement is found. This may be in between `.FALSE.` and `.TRUE.`. You can check how it works to see the file `DISP` where displacement directions on atoms are written. (random_displacements_tag)= ### `RANDOM_DISPLACEMENTS` The number of random displacement supercells are created by the specified positive integer values. In each supercell, all atoms are displaced in random direction with a constant displacement distance specified by {ref}`displacement_distance_tag` tag. The random seed can be specified by {ref}`random_seed_tag` tag. To obtain force constants with random displacements and respective forces, external force constants calculator is necessary. ``` CREATE_DISPLACEMENTS = .TRUE. DIM = 2 2 2 RANDOM_DISPLACEMENTS = 20 DISPLACEMENT_DISTANCE = 0.03 ``` (random_seed_tag)= ### `RANDOM_SEED` The random seed used for creating random displacements by {ref}`random_displacements_tag` tag. The value has to be 32bit unsigned int. The random seed is useful for crating the same random displacements with using the same number. (band_structure_related_tags)= ## Band structure tags ### `BAND` and `BAND_POINTS` `BAND` gives sampling band paths. The reciprocal points are specified in reduced coordinates. The given points are connected for defining band paths. When comma `,` is inserted between the points, the paths are disconnected. `BAND_POINTS` gives the number of sampling points including the path ends. The default value is `BAND_POINTS = 51`. An example of three paths, (0,0,0) to (1/2,0,1/2), (1/2,1/2,1) to (0,0,0), and (0,0,0) to (1/2,1/2,1/2), with 101 sampling points of each path are as follows: ``` BAND = 0 0 0 1/2 0 1/2, 1/2 1/2 1 0 0 0 1/2 1/2 1/2 BAND_POINTS = 101 ``` (band_labels_tag)= ### `BAND_LABELS` Labels specified are depicted in band structure plot at the points of band segments. The number of labels has to correspond to the number of band paths specified by `BAND` plus one. When LaTeX math style expression such as {math}`\Gamma` (`\Gamma`) is expected, it is probably necessary to place it between two $ characters. ``` BAND = 1/2 0 1/2 0 0 0 1/2 1/2 1/2 BAND_LABELS = X $\Gamma$ L ``` ```{image} band-labels.png :scale: 25 ``` The colors of curves are automatically determined by matplotlib. The same color in a band segment shows the same kind of band. Between different band segments, the correspondence of colors doesn't mean anything. (band_connection_tag)= ### `BAND_CONNECTION` With this option, band connections are estimated from eigenvectors and band structure is drawn considering band crossings. In sensitive cases, to obtain better band connections, it requires to increase number of points calculated in band segments by the `BAND_POINTS` tag. ``` BAND = 1/2 0 1/2 0 0 0 1/2 1/2 1/2 BAND_POINTS = 101 BAND_CONNECTION = .TRUE. ``` ```{image} band-connection.png :scale: 25 ``` (mesh_sampling_tags)= ## Mesh sampling tags Mesh sampling tags are used commonly for calculations of thermal properties and density of states. (mp_tag)= ### `MESH`, `MP`, or `MESH_NUMBERS` `MESH` numbers give uniform meshes in each axis. As the default behavior, the center of mesh is determined by the Monkhorst-Pack scheme, i.e., for odd number, a point comes to the center, and for even number, the center is shifted half in the distance between neighboring mesh points. Examples of an even mesh with {math}`\Gamma` center in two ways, ``` MESH = 8 8 8 GAMMA_CENTER = .TRUE. ``` ``` MESH = 8 8 8 MP_SHIFT = 1/2 1/2 1/2 ``` If only one float value is given, e.g., `MESH = 100.0`, {math}`\Gamma` centred sampling mesh is generated with the mesh numbers {math}`(N_{\mathbf{a}^*}, N_{\mathbf{b}^*}, N_{\mathbf{c}^*})` computed following the convention of the VASP automatic k-point generation, which is ```{math} N_{\mathbf{a}^*} = \max[1, \mathrm{nint}(l|\mathbf{a}^*|)], \; N_{\mathbf{b}^*} = \max[1, \mathrm{nint}(l|\mathbf{b}^*|)], \; N_{\mathbf{c}^*} = \max[1, \mathrm{nint}(l|\mathbf{c}^*|)], ``` where {math}`l` is the value to be specified. With this, `GAMMA_CENTER` becomes simply ignored, but `MP_SHIFT` works on top of the {math}`\Gamma` centred sampling mesh. ``` MESh = 100 ``` ### `MP_SHIFT` `MP_SHIFT` gives the shifts in direction along the corresponding reciprocal axes ({math}`a^*`, {math}`b^*`, {math}`c^*`). 0 or 1/2 (0.5) can be used as these values. 1/2 means the half mesh shift with respect to neighboring grid points in each direction. ### `GAMMA_CENTER` Instead of employing the Monkhorst-Pack scheme for the mesh sampling, {math}`\Gamma` center mesh is used. The default value is `.FALSE.`. ``` GAMMA_CENTER = .TRUE. ``` (write_mesh_tag)= ### `WRITE_MESH` With a dense mesh, with eigenvectors, without mesh symmetry, sometimes its output file `mesh.yaml` or `mesh.hdf5` can be huge. However when those files are not needed, e.g., in (P)DOS calculation, `WRITE_MESH = .FALSE.` can disable to write out those files. With (P)DOS calculation, DOS output files are obtained even with `WRITE_MESH = .FALSE.`. The default setting is `.TRUE.`. ``` WRITE_MESH = .FALSE. ``` (dos_related_tags)= ## Phonon density of states (DOS) tags Phonon density of states (DOS) is calculated either with a linear tetrahedron method (default) or smearing method. Phonons are calculated on a sampling mesh, therefore these tags must be used with {ref}`mesh_sampling_tags`. The physical unit of horizontal axis is that of frequency that the user employs, e.g., THz, and that of vertical axis is {no. of states}/({unit cell} x {unit of the horizontal axis}). If the DOS is integrated over the frequency range, it will be {math}`3N_\mathrm{a}` states, where {math}`N_\mathrm{a}` is the number of atoms in the unit cell. Phonon-DOS is formally defined as ```{math} g(\omega) = \frac{1}{N} \sum_\lambda \delta(\omega - \omega_\lambda) ``` where {math}`N` is the number of unit cells and {math}`\lambda = (\nu, \mathbf{q})` with {math}`\nu` as the band index and {math}`\mathbf{q}` as the q-point. This is computed on a set of descritized sampling frequency points for which {math}`\omega` is specified arbitrary using {ref}`dos_range_tag`. The phonon frequencies {math}`\omega_\lambda` are obtained on a sampling mesh whose the number of grid points being {math}`N`. In the smearing method, the delta function is replaced by normal distribution (Gaussian function) with the standard deviation specified by {ref}`sigma_tag`. In the tetrahedron method, the Brillouin integration is made analytically within tetrahedra in reciprocal space. ### `DOS` This tag enables to calculate DOS. This tag is automatically set when `PDOS` tag or `-p` option. ``` DOS = .TRUE. ``` (dos_range_tag)= ### `DOS_RANGE` ``` DOS_RANGE = 0 40 0.1 ``` Total and partial density of states are drawn with some parameters. The example makes DOS be calculated from frequency=0 to 40 with 0.1 pitch. {ref}`dos_fmin_fmax_tags` can be alternatively used to specify the minimum and maximum frequencies (the first and second values). (dos_fmin_fmax_tags)= ### `FMIN`, `FMAX`, and `FPITCH` The uniform frequency sampling points for phonon-DOS calculation are specified. `FMIN` and `FMAX` give the minimum, maximum frequencies of the range, respectively, and `FPITCH` gives the frequency pitch to be sampled. These three values are the same as those that can be specified by `DOS_RANGE`. ### `PDOS` Projected DOS is calculated using this tag. The formal definition is written as ```{math} g^j(\omega, \hat{\mathbf{n}}) = \frac{1}{N} \sum_\lambda \delta(\omega - \omega_\lambda) |\hat{\mathbf{n}} \cdot \mathbf{e}^j_\lambda|^2, ``` where {math}`j` is the atom indices and {math}`\hat{\mathbf{n}}` is the unit projection direction vector. Without specifying {ref}`projection_direction_tag` or {ref}`xyz_projection_tag`, PDOS is computed as sum of {math}`g^j(\omega, \hat{\mathbf{n}})` projected onto Cartesian axes {math}`x,y,z`, i.e., ```{math} g^j(\omega) = \sum_{\hat{\mathbf{n}} = \{x, y, z\}} g^j(\omega, \hat{\mathbf{n}}). ``` The atom indices {math}`j` are specified by ``` PDOS = 1 2, 3 4 5 6 ``` These numbers are those in the primitive cell. `,` separates the atom sets. In this example, atom 1 and 2 are summarized as one curve and atom 3, 4, 5, and, 6 are summarized as another curve. `PDOS = AUTO` is supported To group symmetrically equivalent atoms automatically. ``` PDOS = AUTO ``` `EIGENVECTORS = .TRUE.` and `MESH_SYMMETRY = .FALSE.` are automatically set, therefore the calculation takes much more time than usual DOS calculation. With a very dense sampling mesh, writing data into `mesh.yaml` or `mesh.hdf5` can be unexpectedly huge. If only PDOS is necessary but these output files are unnecessary, then it is good to consider using `WRITE_MESH = .FALSE.` ({ref}`write_mesh_tag`). (projection_direction_tag)= ### `PROJECTION_DIRECTION` Eigenvectors are projected along the direction specified by this tag. Projection direction is specified in reduced coordinates, i.e., with respect to _a_, _b_, _c_ axes. ``` PDOS = 1, 2 PROJECTION_DIRECTION = -1 1 1 ``` (xyz_projection_tag)= ### `XYZ_PROJECTION` PDOS is calculated using eigenvectors projected along x, y, and z Cartesian coordinates. The format of output file `projected_dos.dat` becomes different when using this tag, where phonon-mode-frequency and x, y, and z components of PDOS are written out in the order: ``` frequency atom1_x atom1_y atom1_z atom2_x atom2_y atom2_z ... ``` With `-p` option, three curves are drawn. These correspond to sums of all projections to x, sums of all projections to y, and sums of all projections to z components of eigenvectors, respectively. ``` XYZ_PROJECTION = .TRUE. ``` (sigma_tag)= ### `SIGMA` A smearing method is used instead of a linear tetrahedron method. This tag also specifies the smearing width. The unit is same as that used for phonon frequency. The default value is the value given by the difference of maximum and minimum frequencies divided by 100. ``` SIGMA = 0.1 ``` (debye_model_tag)= ### `DEBYE_MODEL` By setting `.TRUE.`, DOS at lower phonon frequencies are fit to a Debye model. By default, the DOS from 0 to 1/4 of the maximum phonon frequencies are used for the fitting. The function used to the fitting is {math}`D(\omega)=a\omega^2` where {math}`a` is the parameter and the Debye frequency is {math}`(9N/a)^{1/3}` where {math}`N` is the number of atoms in unit cell. Users have to unserstand that this is **not** a unique way to determine Debye frequency. Debye frequency is dependent on how to parameterize it. ``` DEBYE_MODEL = .TRUE. ``` (dos_moment_tag)= ### `MOMEMT` and `MOMENT_ORDER` Phonon moments for DOS and PDOS defined below are calculated using these tags up to arbitrary order. The order is specified with `MOMENT_ORDER` ({math}`n` in the formula). Unless `MOMENT_ORDER` specified, the first and second moments are calculated. The moments for DOS are given as ```{math} M_n(\omega_\text{min}, \omega_\text{max}) =\frac{\int_{\omega_\text{min}}^{\omega_\text{max}} \omega^n g(\omega) d\omega} {\int_{\omega_\text{min}}^{\omega\_\text{max}} g(\omega) d\omega}. ``` The moments for PDOS are given as ```{math} M_n^j(\omega_\text{min}, \omega_\text{max}) =\frac{\int_{\omega_\text{min}}^{\omega_\text{max}} \omega^n g^j(\omega) d\omega} {\int_{\omega_\text{min}}^{\omega\_\text{max}} g^j(\omega) d\omega}. ``` {math}`\omega_\text{min}` and {math}`\omega_\text{max}` are specified :using ref:`dos_fmin_fmax_tags` tags. When these are not specified, the moments are computed with the range of {math}`\epsilon < \omega < \infty`, where {math}`\epsilon` is a small positive value. Imaginary frequencies are treated as negative real values in this computation, therefore it is not a good idea to set negative {math}`\omega_\text{min}`. ``` MOMENT = .TRUE. MOMENT_ORDER = 3 ``` (thermal_properties_tag)= ## Thermal properties related tags See {ref}`cutoff_frequency_tags` on the treatment of the imaginary modes. ### `TPROP`, `TMIN`, `TMAX`, and `TSTEP` Thermal properties, free energy, heat capacity, and entropy, are calculated from their statistical thermodynamic expressions (see {ref}`thermal_properties_expressions`). Thermal properties are calculated from phonon frequencies on a sampling mesh in the reciprocal space. Therefore these tags must be used with {ref}`mesh_sampling_tags` and their convergence with respect to the sampling mesh has to be checked. Usually this calculation is not computationally demanding, so the convergence is easily achieved with increasing the density of the sampling mesh. `-p` option can be used together to plot the thermal properties. Phonon frequencies in THz, which is the default setting of phonopy, are used to obtain the thermal properties, therefore physical units have to be set properly for it (see {ref}`calculator_interfaces`.) The calculated values are written into `thermal_properties.yaml`. The unit systems of free energy, heat capacity, and entropy are kJ/mol, J/K/mol, and J/K/mol, respectively, where 1 mol means {math}`\mathrm{N_A}\times` your input unit cell (not formula unit), i.e. you have to divide the value by number of formula unit in your unit cell by yourself. For example, in MgO (conventional) unit cell, if you want to compare with experimental results in kJ/mol, you have to divide the phonopy output by four. `TMIN`, `TMAX`, and `TSTEP` tags are used to specify the temperature range to be calculated. The default values of them are 0, 1000, and 10, respectively. ``` TPROP = .TRUE. TMAX = 2000 ``` (pretend_real_tags)= ### `PRETEND_REAL` This enables to take imaginary frequencies as real for thermal property calculation. This does give false thermal properties, therefore for a testing purpose only, when a small amount of imaginary branches obtained. ``` TPROP = .TRUE. PRETEND_REAL = .TRUE. ``` (cutoff_frequency_tags)= ### `CUTOFF_FREQUENCY` This is given by a real value and the default value is 0. This tag works as follows. Phonon thermal properties are computed as sum over phonon modes. See {ref}`thermal_properties_expressions`. When we treat imaginary frequencies as negative values by {math}`\text{sgn}(\nu^2) |\nu| \rightarrow \nu_\text{phonopy}`, all phonon modes with {math}`\nu_\text{phonopy}` smaller than this `CUTOFF_FREQUENCY` are simply excluded in the summation. In the `thermal_properties.yaml`, the total number of calculated phonon modes and the number of phonon modes included for the thermal property calculation are shown as `num_modes:` and `num_integrated_modes:`, respectively. ``` CUTOFF_FREQUENCY = 0.1 ``` (thermal_atomic_displacements_tags)= ## Thermal displacements (thermal_displacements_tag)= ### `TDISP`, `TMAX`, `TMIN`, and `TSTEP` Mean square displacements projected to Cartesian axes as a function of temperature are calculated from the number of phonon excitations. The usages of `TMAX`, `TMIN`, `TSTEP` tags are same as those in {ref}`thermal properties tags `. Phonon frequencies in THz, which is the default setting of phonopy, are used to obtain the mean square displacements, therefore physical units have to be set properly for it (see {ref}`calculator_interfaces`.) The result is given in {math}`\text{Angstrom}^2` and writen into `thermal_displacements.yaml`. See the detail of the method, {ref}`thermal_displacement`. These tags must be used with {ref}`mesh_sampling_tags` Optionally, `FMIN` tag (`--fmin` option) with a small value is recommened to be set when q-points at {math}`\Gamma` point or near {math}`\Gamma` point (e.g. using very dense sampling mesh) are sampled to avoid divergence. `FMAX` tag (`--fmax` option) can be used to specify an upper bound of phonon frequencies where the phonons are considered in the summation. The projection is applied along arbitrary direction using `PROJECTION_DIRECTION` tag ({ref}`projection_direction_tag`). `mesh.yaml` or `mesh.hdf5` is not written out from phonopy-1.11.14. ``` TDISP = .TRUE. PROJECTION_DIRECTION = 1 1 0 ``` (thermal_displacement_matrices_tag)= ### `TDISPMAT`, `TMAX`, `TMIN`, and `TSTEP` Mean square displacement matrices are calculated. The definition is shown at {ref}`thermal_displacement`. Phonon frequencies in THz, which is the default setting of phonopy, are used to obtain the mean square displacement matrices, therefore physical units have to be set properly for it (see {ref}`calculator_interfaces`.) The result is given in {math}`\text{Angstrom}^2` and written into `thermal_displacement_matrices.yaml` where six matrix elements are given in the order of xx, yy, zz, yz, xz, xy. In this yaml file, `displacement_matrices` and `displacement_matrices_cif` correspond to {math}`\mathrm{U}_\text{cart}` and {math}`\mathrm{U}_\text{cif}` defined at {ref}`thermal_displacement_matrix`, respectively. Optionally, `FMIN` tag (`--fmin` option) with a small value is recommended to be set when q-points at {math}`\Gamma` point or near {math}`\Gamma` point (e.g. using very dense sampling mesh) are sampled to avoid divergence. `FMAX` tag (`--fmax` option) can be used to specify an upper bound of phonon frequencies where the phonons are considered in the summation. The 3x3 matrix restricts distribution of each atom around the equilibrium position to be ellipsoid. But the distribution is not necessarily to be so. `mesh.yaml` or `mesh.hdf5` is not written out from phonopy-1.11.14. ``` TDISPMAT = .TRUE. ``` (thermal_displacement_cif_tag)= ### `TDISPMAT_CIF` This tag specifies a temperature (K) at which thermal displacement is calculated and the mean square displacement matrix is written to the cif file `tdispmat.cif` with the dictionary item `aniso_U`. Phonon frequencies in THz, which is the default setting of phonopy, are used to obtain the mean square displacement matrices, therefore physical units have to be set properly for it (see {ref}`calculator_interfaces`.) The result is given in {math}`\textrm{Angstrom}^2`. `mesh.yaml` or `mesh.hdf5` is not written out from phonopy-1.11.14. ``` TDISPMAT_CIF = 1273.0 ``` ## Specific q-points (qpoints_tag)= ### `QPOINTS` When q-points are supplied, those phonons are calculated. Q-points are specified successive values separated by spaces and collected by every three values as vectors in reciprocal reduced coordinates. ``` QPOINTS = 0 0 0 1/2 1/2 1/2 1/2 0 1/2 ``` With `QPOINTS = .TRUE.`, q-points are read from `QPOITNS` file (see the file format at {ref}`QPOINTS`) in current directory phonons at the q-points are calculated. ``` QPOINTS = .TRUE. ``` (writedm_tag)= ### `WRITEDM` ``` WRITEDM = .TRUE. ``` Dynamical matrices {math}`D` are written into `qpoints.yaml` in the following {math}`6N\times3N` format, where _N_ is the number of atoms in the primitive cell. The physical unit of dynamical matrix is `[unit of force] / ([unit of displacement] * [unit of mass])`, i.e., square of the unit of phonon frequency before multiplying the unit conversion factor (see {ref}`frequency_conversion_factor_tag`). ```{math} D = \begin{pmatrix} D_{11} & D_{12} & D_{13} & \\ D_{21} & D_{22} & D_{23} & \cdots \\ D_{31} & D_{32} & D_{33} & \\ & \vdots & & \\ \end{pmatrix}, ``` and {math}`D_{jj'}` is ```{math} D_{jj'} = \begin{pmatrix} Re(D_{jj'}^{xx}) & Im(D_{jj'}^{xx}) & Re(D_{jj'}^{xy}) & Im(D_{jj'}^{xy}) & Re(D_{jj'}^{xz}) & Im(D_{jj'}^{xz}) \\ Re(D_{jj'}^{yx}) & Im(D_{jj'}^{yx}) & Re(D_{jj'}^{yy}) & Im(D_{jj'}^{yy}) & Re(D_{jj'}^{yz}) & Im(D_{jj'}^{yz}) \\ Re(D_{jj'}^{zx}) & Im(D_{jj'}^{zx}) & Re(D_{jj'}^{zy}) & Im(D_{jj'}^{zy}) & Re(D_{jj'}^{zz}) & Im(D_{jj'}^{zz}) \\ \end{pmatrix}, ``` where _j_ and _j'_ are the atomic indices in the primitive cell. The phonon frequencies may be recovered from `qpoints.yaml` by writing a simple python script. For example, `qpoints.yaml` is obtained for NaCl at {math}`q=(0, 0.5, 0.5)` by ``` phonopy --qpoints="0 1/2 1/2" --writedm ``` and the dynamical matrix may be used as ```python import yaml import numpy as np data = yaml.load(open("qpoints.yaml")) dynmat = [] dynmat_data = data['phonon'][0]['dynamical_matrix'] for row in dynmat_data: vals = np.reshape(row, (-1, 2)) dynmat.append(vals[:, 0] + vals[:, 1] * 1j) dynmat = np.array(dynmat) eigvals, eigvecs, = np.linalg.eigh(dynmat) frequencies = np.sqrt(np.abs(eigvals.real)) * np.sign(eigvals.real) conversion_factor_to_THz = 15.633302 print frequencies * conversion_factor_to_THz ``` (nac_tag)= ## Non-analytical term correction ### `NAC` Non-analytical term correction is applied to dynamical matrix. `BORN` file has to be prepared in the current directory. See {ref}`born_file` and {ref}`non_analytical_term_correction_theory`. The default method is `NAC_METHOD = GONZE` after v1.13.0. ``` NAC = .TRUE. ``` (nac_method_tag)= ### `NAC_METHOD` The method of non-analytical term correction is chosen by this tag between two, `NAC_METHOD = GONZE` ({ref}`reference_dp_dp_NAC`) and `NAC_METHOD = WANG` ({ref}`reference_wang_NAC`), and the default is the former after v1.13.0. ### `Q_DIRECTION` This tag is used to activate non-analytical term correction (NAC) at {math}`\mathbf{q}\rightarrow\mathbf{0}`, i.e. practically {math}`\Gamma`-point, because NAC is direction dependent. With this tag, {math}`\mathbf{q}` is specified in the fractional coordinates of the reciprocal basis vectors. Only the direction has the meaning. Therefore `Q_DIRECTION = 1 1 1` and `Q_DIRECTION = 2 2 2` give the same result. This tag is valid for `QPOINTS`, `IRREPS`, and `MODULATION` tags. Away from {math}`\Gamma`-point, this setting is ignored and the specified **q**-point is used as the **q**-direction. ``` QPOINTS = 0 0 0 NAC = .TRUE. Q_DIRECTION = 1 0 0 ``` (group_velocity_tag)= ## Group velocity ### `GROUP_VELOCITY` Group velocities at q-points are calculated by using this tag. The group velocities are written into a yaml file corresponding to the run mode in Cartesian coordinates. The physical unit depends on physical units of input files and frequency conversion factor, but if VASP and the default settings (e.g., THz for phonon frequency) are simply used, then the physical unit will be Angstrom THz. ``` GROUP_VELOCITY = .TRUE. ``` Technical details are shown at {ref}`group_velocity`. ### `GV_DELTA_Q` The reciprocal distance used for finite difference method is specified. The default value is `1e-5` for the method of non-analytical term correction by Gonze _et al._. In other case, unless this tag is specified, analytical derivative is used instead of the finite difference method. ``` GV_DELTA_Q = 0.01 ``` ## Symmetry (tolerance_tag)= ### `SYMMETRY_TOLERANCE` This is used to set geometric tolerance to find symmetry of crystal structure. The default value is `1e-5`. In general, it is not a good idea to loosen the tolerance. It is recommended to symmetrize crystal structure before starting phonon calculation, e.g., using {ref}`symmetry_option` option. ``` SYMMETRY_TOLERANCE = 1e-3 ``` (symmetry_tag)= ### `SYMMETRY` P1 symmetry is enforced to the input unit cell by setting `SYMMETRY = .FALSE`. (nomeshsym_tag)= ### `MESH_SYMMETRY` Symmetry search on the reciprocal sampling mesh is disabled by setting `MESH_SYMMETRY = .FALSE.`. In some case such as hexagonal systems or primitive cells of cubic systems having F and I-centrings, the results with and without mesh symmetry give slightly different values for those properties that can employ mesh symmetry. This happens when the uniform sampling mesh made along basis vectors doesn't have the same crystallographic point group as the crystal itself. This symmetry breaking may be also seen by the fact that `weight` written in `mesh.yaml` can be different from possible order of product group of site-symmetry group and time reversal symmetry. Generally the difference becomes smaller when increasing the sampling mesh numbers. (fc_symmetry_tag)= ### `FC_SYMMETRY` **Changed at v1.12.3** Previously this tag required a number for the iteration. From version 1.12.3, the way of symmetrization for translation invariance is modified and this number became unnecessary. This tag is used to symmetrize force constants by translational symmetry and permutation symmetry with `.TRUE.` or `.FALSE.`. ``` FC_SYMMETRY = .TRUE. ``` From the translation invariance condition, ```{math} \sum_i \Phi_{ij}^{\alpha\beta} = 0, \;\;\text{for all $j$, $\alpha$, $\beta$}, ``` where _i_ and _j_ are the atom indices, and {math}`\alpha` and {math}`\beta` are the Cartesian indices for atoms _i_ and _j_, respectively. When this condition is broken, the sum gives non-zero value. This value is subtracted from the diagonal blocks. Force constants are symmetric in each pair as ```{math} \Phi_{ij}^{\alpha\beta} = \frac{\partial^2 U}{\partial u_i^\alpha \partial u_j^\beta} = \frac{\partial^2 U}{\partial u_j^\beta \partial u_i^\alpha} = \Phi_{ji}^{\beta\alpha} ``` Mind that the other symmetries of force constants, i.e., the symmetry from crystal symmetry or rotational symmetry, are broken to use `FC_SYMMETRY`. (force_constants_tag)= ## Force constants ### `FORCE_CONSTANTS` ``` FORCE_CONSTANTS = READ ``` There are three values to be set, which are `READ` and `WRITE`, and `.FALSE.`. The default is `.FALSE.`. When `FORCE_CONSTANTS = READ`, force constants are read from `FORCE_CONSTANTS` file. With `FORCE_CONSTANTS = WRITE`, force constants calculated from `FORCE_SETS` are written to `FORCE_CONSTANTS` file. The file format of `FORCE_CONSTANTS` is shown {ref}`here `. (full_force_constants_tag)= ### `FULL_FORCE_CONSTANTS` `FULL_FORCE_CONSTANTS = .TRUE.` is used to compute full supercell constants matrix. The default setting is `.FALSE.`. By `.TRUE.` or `.FALSE.`, the array shape becomes `(n_patom, n_satom, 3, 3)` or `(n_satom, n_satom, 3, 3)`, respectively. The detail is found at {ref}`file_force_constants`. ### `READ_FORCE_CONSTANTS` `READ_FORCE_CONSTANTS = .TRUE.` is equivalent to `FORCE_CONSTANTS = READ`. ### `WRITE_FORCE_CONSTANTS` `WRITE_FORCE_CONSTANTS = .TRUE.` is equivalent to `FORCE_CONSTANTS = WRITE`. (fc_calculator_tag)= ### `FC_CALCULATOR` External force constants calculator can be used using this tag. Currently `ALM` is supported. The phonopy's default force constants calculator is based on finite difference method, for which atomic displacements are made systematically. The following is the list of the force constants calculator currently possible to be invoked from phonopy. (fc_calculator_alm_tag)= #### `ALM` **New in v2.3** ALM (https://github.com/ttadano/ALM) is based on fitting approach and any displacements set of atoms in supercell can be handled. For example, random displacements generated by {ref}`random_displacements_tag` can be used to compute force constants. To use ALM, its python module has to be installed via conda-forge or building it. The installation instruction is found [here](https://alm.readthedocs.io/en/develop/compile-with-conda-packages.html). When ALM is used, please cite the paper: T. Tadano and S. Tsuneyuki, J. Phys. Soc. Jpn. **87**, 041015 (2018). ``` FC_CALCULATOR = ALM ``` (animation_tag)= ## Create animation file ### `ANIME_TYPE` ``` ANIME_TYPE = JMOL ``` There are `V_SIM`, `ARC`, `XYZ`, `JMOL`, and `POSCAR` settings. Those may be viewed by `v_sim`, `gdis`, `jmol` (animation), `jmol` (vibration), respectively. For `POSCAR`, a set of `POSCAR` format structure files corresponding to respective animation images are created such as `APOSCAR-000`, `APOSCAR-001`,.... There are several parameters to be set in the `ANIME` tag. ### `ANIME` **The format of `ANIME` tag was modified after ver. 0.9.3.3.** #### For v_sim ``` ANIME = 0.5 0.5 0 ``` The values are the _q_-point to be calculated. An animation file of `anime.ascii` is generated. ```{toctree} animation ``` #### For the other animation formats Phonon is only calculated at {math}`\Gamma` point. So _q_-point is not necessary to be set. `anime.arc`, `anime.xyz`, `anime.xyz_jmol`, or `APOSCAR-*` are generated according to the `ANIME_TYPE` setting. ``` ANIME = 4 5 20 0.5 0.5 0 ``` The values are as follows from left: 1. Band index given by ascending order in phonon frequency. 2. Magnitude to be multiplied. In the harmonic phonon calculation, there is no amplitude information obtained directly. The relative amplitude among atoms in primitive cell can be obtained from eigenvectors with the constraint of the norm or the eigenvectors equals one, i.e., number of atoms in the primitive is large, the displacements become small. Therefore this has to be adjusted to make the animation good looking. 3. Number of images in one phonon period. 4. (4-6) Shift of atomic points in reduced coordinate in real space. These values can be omitted and the default values are `0 0 0`. For `anime.xyz_jmol`, the first and third values are not used, however dummy values, e.g. 0, are required. (modulation_tag)= ## Create modulated structure ### `MODULATION` The `MODULATION` tag is used to create a crystal structure with displacements along normal modes at q-point in the specified supercell dimension. Atomic displacement of the _j_-th atom is created from the real part of the eigenvectors with amplitudes and phase factors as ```{math} \frac{A} { \sqrt{N_\mathrm{a}m_j} } \operatorname{Re} \left[ \exp(i\phi) \mathbf{e}_j \exp( \mathbf{q} \cdot \mathbf{r}_{jl} ) \right], ``` where {math}`A` is the amplitude, {math}`\phi` is the phase, {math}`N_\mathrm{a}` is the number of atoms in the supercell specified in this tag and {math}`m_j` is the mass of the _j_-th atom, {math}`\mathbf{q}` is the q-point specified, {math}`\mathbf{r}_{jl}` is the position of the _j_-th atom in the _l_-th unit cell, and {math}`\mathbf{e}_j` is the _j_-th atom part of eigenvector. Convention of eigenvector or dynamical matrix employed in phonopy is shown in {ref}`dynacmial_matrix_theory`. If several modes are specified as shown in the example above, they are overlapped on the structure. The output filenames are `MPOSCAR` and `MPOSCAR-`. Each modulated structure of a normal mode is written in `MPOSCAR-` where the numbers correspond to the order of specified sets of modulations. `MPOSCAR` is the structure where all the modulations are summed. `MPOSCAR-orig` is the structure without containing modulation, but the dimension is the one that is specified. Some information is written into `modulation.yaml`. #### Usage The first three (nine) values correspond to supercell dimension (supercell matrix) like the {ref}`dimension_tag` tag. The following values are used to describe how the atoms are modulated. Multiple sets of modulations can be specified by separating by comma `,`. In each set, the first three values give a Q-point in the reduced coordinates in reciprocal space. Then the next three values are the band index from the bottom with ascending order, amplitude, and phase factor in degrees. The phase factor is optional. If it is not specified, 0 is used. Before multiplying user specified phase factor, the phase of the modulation vector is adjusted as the largest absolute value, {math}`\left|\mathbf{e}_j\right|/\sqrt{m_j}`, of element of 3N dimensional modulation vector to be real. The complex modulation vector is shown in `modulation.yaml`. ``` MODULATION = 3 3 1, 1/3 1/3 0 1 2, 1/3 1/3 0 2 3.5 ``` ``` MODULATION = 3 3 1, 1/3 1/3 0 1 2, 1/3 0 0 2 2 ``` ``` MODULATION = 3 3 1, 1/3 1/3 0 1 1 0, 1/3 1/3 0 1 1 90 ``` ``` MODULATION = -1 1 1 1 -1 1 1 1 -1, 1/2 1/2 0 1 2 ``` (irreducible_representation_related_tags)= ## Characters of irreducible representations (irreps_tag)= ### `IRREPS` Characters of irreducible representations (Irreps) of phonon modes are shown. For this calculation, a primitive cell has to be used. If the input unit cell is a non-primitive cell, it has to be transformed to a primitive cell using `PRIMITIVE_AXES` tag. The first three values gives a _q_-point in reduced coordinates to be calculated. The degenerated modes are searched only by the closeness of frequencies. The frequency difference to be tolerated is specified by the fourth value in the frequency unit that the user specified. ``` IRREPS = 0 0 0 1e-3 ``` Symbols of Irreps for the 32 point group types at the {math}`\Gamma` point are shown but not at non-{math}`\Gamma` point. ### `SHOW_IRREPS` Irreducible representations are shown along with character table. ``` IRREPS = 1/3 1/3 0 SHOW_IRREPS = .TRUE. ``` ### `LITTLE_COGROUP` Show irreps of little co-group (point-group of wavevector) instead of little group. ``` IRREPS = 0 0 1/8 LITTLE_COGROUP = .TRUE. ``` ## Input/Output file control (fc_format_tag)= ### `FC_FORMAT`, `READFC_FORMAT`, `WRITEFC_FORMAT` There are two file-formats to store force constants. Currently {ref}`text style` (`TEXT`) and hdf5 (`HDF5`) formats are supported. The default file format is the {ref}`text style`. Reading and writing force constants are invoked by {ref}`FORCE_CONSTANTS tag`. Using these tags, the input/output formats are switched. `FC_FORMAT` affects to both input and output, e.g. ``` FORCE_CONSTANTS = WRITE FC_FORMAT = HDF5 ``` `READFC_FORMAT` and `WRITEFC_FORMAT` can be used to control input and output formats separately, i.e., the following setting to convert force constants format is possible: ``` READ_FORCE_CONSTANTS = .TRUE. WRITE_FORCE_CONSTANTS = .TRUE. WRITEFC_FORMAT = HDF5 ``` (band_format_tag)= ### `BAND_FORMAT`, `MESH_FORMAT`, `QPOINTS_FORMAT` There are two file-formats to write the results of band structure, mesh, and q-points calculations. Currently YAML (`YAML`) and hdf5 (`HDF5`) formats are supported. The default file format is the YAML format. The file format is changed as follows: ``` BAND_FORMAT = HDF5 ``` ``` MESH_FORMAT = HDF5 ``` ``` QPOINTS_FORMAT = HDF5 ``` (hdf5_tag)= ### `HDF5` The following output files are written in hdf5 format instead of their original formats (in parenthesis) by `HDF5 = .TRUE.`. In addition, `force_constants.hdf5` is read with this tag. - `force_constants.hdf5` (`FORCE_CONSTANTS`) - `mesh.hdf5` (`mesh.yaml`) - `band.hdf5` (`band.yaml`) - `qpoints.hdf5` (`qpoints.yaml`) ``` HDF5 = .TRUE. ``` #### `force_constants.hdf5` With `--hdf5` option and `FORCE_CONSTANTS = WRITE` (`--writefc`), `force_constants.hdf5` is written. With `--hdf5` option and `FORCE_CONSTANTS = READ` (`--readfc`), `force_constants.hdf5` is read. #### `mesh.hdf5` In the mesh sampling calculations (see {ref}`mesh_sampling_tags`), calculation results are written into `mesh.hdf5` but not into `mesh.yaml`. Using this option may reduce the data output size and thus writing time when `mesh.yaml` is huge, e.g., eigenvectors are written on a dense sampling mesh. #### `qpoints.hdf5` In the specific q-points calculations ({ref}`qpoints_tag`), calculation results are written into `qpoints.hdf5` but not into `qpoints.yaml`. With {ref}`writedm_tag`, dynamical matrices are also stored in `qpoints.hdf5`. Using this option may be useful with large set of q-points with including eigenvector or dynamical matrix output. #### `band.hdf5` In the band structure calculations ({ref}`band_structure_related_tags`), calculation results are written into `band.hdf5` but not into `band.yaml`. (summary_tag)= ### `summary` The following data may be optionally included in the summary yaml file called `phonopy_disp.yaml`/`phonopy.yaml` in addition to other file output settings. This happens at the end of the pre/post-process (after running the `phonopy` script): - `force constants` - `force sets` - `dielectric constant` - `born effective charge` - `displacements` - `[all]` Including all relevant data in a single output file allows for a human readable convenient file format. #### `force constants` The `--include-fc` flag or setting `INCLUDE_FC = .TRUE.` will cause the force constants (if available) to be written as an entry in the yaml summary file. The written force constants will reflect the required/available format used during processing. So if `--full-fc` is set the entire matrix will be written. #### `force sets` The `--include-fs` flag or setting `INCLUDE_FS = .TRUE.` will cause the force sets (if available) to be written as an entry in the yaml summary file. #### `dielectric constant` and `born effective charge` The `--include-born` flag or setting `INCLUDE_BORN = .TRUE.` will cause the born effective charges and dielectric tensor (if available) to be written as an entry in the yaml summary file. The values will only be written if non-analytical term correction is set with the `--nac` flag or by setting `NAC = .TRUE.`. This is more convenient than keeping track of the `BORN` file created by the user. #### `displacements` The `--include-disp` flag or setting `INCLUDE_DISP = .TRUE.` will cause displacements data (if available) to be written as an entry in the yaml summary file. This is set by default when the `phonopy` script is run in `displacements` mode. #### `all` All available data covered by the other `include` flags can be written to the yaml summary file using the `--include-all` flag or by setting `INCLUDE_ALL = .TRUE.`. Force constants are not stored when force sets are stored. phonopy-2.13.1/doc/siesta.rst000066400000000000000000000037731420207747400161020ustar00rootroot00000000000000.. _siesta_interface: Siesta & phonopy calculation ========================================= Supported Siesta tags --------------------------- Currently phonopy can read the siesta tags listed below. More tags may be supported on request. :: AtomicCoordinatesFormat, ChemicalSpeciesLabel, AtomicCoordinatesFormat, AtomicCoordinatesAndAtomicSpecies, LatticeVectors How to run ---------- The procedure of a Siesta-phonopy calculation is the following: 1) Read a Siesta input file and create supercells with :ref:`siesta_mode` option:: % phonopy --siesta -d --dim="2 2 2" -c Si.fdf In this example, 2x2x2 supercells are created. ``supercell.fdf`` and ``supercell-xxx.fdf`` (``xxx`` are numbers) give the perfect supercell and supercells with displacements, respectively. In these supercell files, lines only relevant to crystal structures are generated. ``phonopy_disp.yaml`` is also created. This file contains information on displacements. Perhaps the supercell files are stored in ``disp-xxx`` directories, then Siesta calculations are executed in these directories. 2) Calculate forces on atoms in the supercells with displacements. Calculation specification tags have to be added to ``supercell-xxx.in`` files. Crystal structure is not allowed to relax in the force calculations, because atomic forces induced by a small atomic displacement are what we need for the phonon calculation. 3) Create ``FORCE_SETS`` by :: % phonopy --siesta -f disp-001/Si.FA ... Here ``*.FA`` files are the forces files created by Siesta. To run this command, ``phonopy_disp.yaml`` has to be located in the current directory because the atomic displacements are written into the FORCE_SETS file. An example is found in ``example/Si-siesta``. 4) Run post-process of phonopy with the Siesta input file for the unit cell used in the step 1:: % phonopy --siesta -c Si.fdf -p band.conf or:: % phonopy --siesta -c Si.fdf --dim="2 2 2" [other-OPTIONS] [setting-file] phonopy-2.13.1/doc/symmetry.md000066400000000000000000000045251420207747400162670ustar00rootroot00000000000000# Crystal symmetry ## Tolerance used in crystal symmetry search Phonon calculation is based on the assumption that atoms have their own equilibrium positions where forces on these atoms are zero. In addition, there is a unit cell that contains these atoms and the unit cell are repeated in the direct space, i.e., it forms a lattice. The lattice vectors (or basis vectors) and points of atoms in this unit cell give the information of the crystal structure. The crystal structure may have a specific symmetry. The categorization of the crystal symmetrized is achieved by the group theory about symmetry operations, and there are the 230 different space group types. In phonopy, the crystal symmetry is automatically analyzed from the input unit cell structure file that doesn't contain the symmetry information. Symmetries are searched by attempting possible symmetry operations to the crystal structure and checking if the crystal structure after the symmetry operation is overlapping to the original crystal structures. In this analysis, a tolerance of distance is used to tolerate small deviation of overlapping. This tolerance is the user's choice. The default value is `1e-5`. Often we know the space group type of our crystal. Therefore it is recommended to check whether the space group type of the input unit cell is the correct one or not with very tight value such as `--tolerance=1e-8` ({ref}`tolerance_tag`). If an input unit cell structure is naively distorted for which the distortion is about the same order of the chosen tolerance, inconsistency in symmetry handling may occur and it can result in a crash of the calculation or induce a strange calculation result. This can be checked by changing the tolerance value variously and watching the obtained space group type. If an input unit cell structure is distorted, different space group types are found with respect to the different tolerance values. The detailed space group information is obtained by {ref}`symmetry_option` option. As a result of using this option and the chosen tolerance value, `BPOSCAR` file is obtained. This is a standardized conventional unit cell (see https://spglib.github.io/spglib/definition.html#conventions-of-standardized-unit-cell), and its distortion against the crystal symmetry is very small. 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ø*ùöîÕ’õh¬ø,k,Ô±X¿›“ïGîx¥r§÷ƒáõpG`ÔãòÆ<¢ºÑŒOÝ•d’òŒŸ»"61—ó¹¥¹üéÿÎ6Òí­Hh‘IEND®B`‚phonopy-2.13.1/doc/turbomole.rst000066400000000000000000000115621420207747400166150ustar00rootroot00000000000000.. _turbomole_interface: TURBOMOLE & phonopy calculation ========================================= Supported features --------------------------- The ``riper`` module of TURBOMOLE can be used to study periodic structures. The TURBOMOLE interface reads the unit cell from TURBOMOLE input files. Lattice vectors and the name of the coordinate file are read from the ``control`` file. Atomic symbols and Cartesian coordinates are read from the coordinate file. How to run ---------- The workflow for a TURBOMOLE-Phonopy calculation is outlined here using the Si example found in ``example/Si-TURBOMOLE``. In this example, the TURBOMOLE input files are ``control`` and ``coord``. This is the default for the TURBOMOLE interface and therefore the ``-c control`` parameter is not needed. 1) Create supercells with :ref:`turbomole_mode` option:: % phonopy --turbomole --dim="3 3 3" -d In this example, the Si crystal structure is defined with the conventional unit cell of eight atoms and 3x3x3 supercells are created. For every supercell, the interface creates a subdirectory with ``control`` and ``coord`` files. Files in ``supercell`` contain the perfect supercell. The files in ``supercell-xxx`` (``xxx`` are numbers) contain the supercells with displacements. File ``phonopy_disp.yaml`` is also generated, containing information about the supercell and the displacements. In the case of the Si example, subdirectory ``supercell-001`` will be created. 2) Complete TURBOMOLE inputs need to be prepared manually in the subdirectories. Note that supercells with displacements must not be relaxed, because the atomic forces induced by a small atomic displacement are what we need for phonon calculation. To get accurate forces, $scfconv should be at least 10. Phonopy includes this data group automatically in the control file. You also need to choose a k-point mesh for the force calculations. TURBOMOLE data group $riper may need to be adjusted to improve SCF convergence (see example files in subdirectory ``supercell-001`` for further details) Then, TURBOMOLE supercell calculations are executed to obtain forces on atoms, e.g., as follows:: % riper > supercell-001.out 3) To create ``FORCE_SETS`` file required by Phonopy, the following command is executed:: % phonopy --turbomole -f supercell-* Here ``supercell-*`` directories contain the TURBOMOLE output files from the force calculations (only the file ``gradient`` is required). To run this command, ``phonopy_disp.yaml`` has to be located in the current directory because the information on atomic displacements stored in this file are used to generate ``FORCE_SETS``. See some more detail at :ref:`turbomole_force_sets_option`. 4) Now, Phonopy post-prcessing commands can be run. ``FORCE_SETS`` is automatically read in. Note that here PRIMITIVE_AXES is defined in band.conf to create the phonon dispersions for the primitive cell. Create phonon dispersion plot with: :: % phonopy --turbomole --dim="3 3 3" -p -s band.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.1.1 Python version 3.7.1 Spglib version 1.12.1 Calculator interface: turbomole Crystal structure was read from "control". Band structure mode Settings: Supercell: [3 3 3] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Use -v option to watch primitive cell, unit cell, and supercell structures. Forces and displacements are read from "FORCE_SETS". Computing force constants... Max drift of force constants: -0.000000 (xx) -0.000000 (xx) Reciprocal space paths in reduced coordinates: [ 0.000 0.000 0.000] --> [ 0.500 0.000 0.500] [ 0.500 0.000 0.500] --> [ 0.500 0.250 0.750] [ 0.500 0.250 0.750] --> [ 0.375 0.375 0.750] [ 0.375 0.375 0.750] --> [ 0.000 0.000 0.000] [ 0.000 0.000 0.000] --> [ 0.500 0.500 0.500] [ 0.500 0.500 0.500] --> [ 0.625 0.250 0.625] [ 0.625 0.250 0.625] --> [ 0.500 0.250 0.750] [ 0.500 0.250 0.750] --> [ 0.500 0.500 0.500] [ 0.500 0.500 0.500] --> [ 0.375 0.375 0.750] _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| |turbomole-band| .. |turbomole-band| image:: Si-TURBOMOLE-band.png :width: 33% For further settings and command options, see the general Phonopy documentation :ref:`setting_tags` and :ref:`command_options`, respectively, and for examples, see :ref:`examples_link`. phonopy-2.13.1/doc/vasp-dfpt.rst000066400000000000000000000063051420207747400165100ustar00rootroot00000000000000.. _vasp_dfpt_interface: VASP-DFPT & phonopy calculation =========================================== How to run ----------- VASP can calculate force constants in real space using DFPT. The procedure to calculate phonon properties may be as follows: 1) Prepare unit cell structure named, e.g., ``POSCAR-unitcell``. The following structure is a conventional unit cell of NaCl. :: Na Cl 1.00000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 4 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 2) Prepare a perfect supercell structure from ``POSCAR-unitcell``, e.g., :: % phonopy -d --dim="2 2 2" -c POSCAR-unitcell 3) Rename ``SPOSCAR`` created in (2) to ``POSCAR`` (``POSCAR-{number}`` and ``phonopy_disp.yaml`` files will never be used.) :: % mv SPOSCAR POSCAR 4) Calculate force constants of the perfect supercell by running VASP with ``IBRION = 8`` and ``NSW = 1``. An example of ``INCAR`` for insulator may be such like (**just an example!**):: PREC = Accurate ENCUT = 500 IBRION = 8 EDIFF = 1.0e-08 IALGO = 38 ISMEAR = 0; SIGMA = 0.1 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. 5) After finishing the VASP calculation, confirm ``vasprun.xml`` contains ``hessian`` elements, and then create ``FORCE_CONSTANTS``:: % phonopy --fc vasprun.xml 6) Run phonopy with the original unit cell ``POSCAR-unitcell`` and setting tag ``FORCE_CONSTANTS = READ`` or ``--readfc`` option, e.g., as found in ``example/NaCl-VASPdfpt`` :: % phonopy --dim="2 2 2" -c POSCAR-unitcell band.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 1.1 Band structure mode Settings: Force constants: read Supercell: [2 2 2] Primitive axis: [ 0. 0.5 0.5] [ 0.5 0. 0.5] [ 0.5 0.5 0. ] Spacegroup: Fm-3m (225) Paths in reciprocal reduced coordinates: [ 0.00 0.00 0.00] --> [ 0.50 0.00 0.00] [ 0.50 0.00 0.00] --> [ 0.50 0.50 0.00] [ 0.50 0.50 0.00] --> [-0.00 -0.00 0.00] [ 0.00 0.00 0.00] --> [ 0.50 0.50 0.50] .. |NaCl-VASPdfpt| image:: NaCl-VASPdfpt.png :scale: 50 |NaCl-VASPdfpt| phonopy-2.13.1/doc/vasp.rst000066400000000000000000000135401420207747400155540ustar00rootroot00000000000000.. _vasp_interface: VASP & phonopy calculation ================================== Pre-process ~~~~~~~~~~~~ The input stureture of ``POSCAR`` (:ref:`this `) is used as an example here. Most files are found at `SiO2-HP example `_. In the pre-process, supercell structures with (or without) displacements are created from a unit cell fully consiering crystal symmetry. To obtain supercells (:math:`2\times 2\times 3`) with displacements, run phonopy:: phonopy -d --dim="2 2 3" You should find the files, ``SPOSCAR``, ``phonopy_disp.yaml``, and ``POSCAR-{number}`` as follows:: % ls phonopy_disp.yaml POSCAR POSCAR-001 POSCAR-002 POSCAR-003 SPOSCAR ``SPOSCAR`` is the perfect supercell structure, ``phonopy_disp.yaml`` contains the information on displacements, and ``POSCAR-{number}`` are the supercells with atomic displacements. ``POSCAR-{number}`` corresponds to the different atomic displacements written in ``phonopy_disp.yaml``. Calculation of sets of forces ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Force constants are calculated using the structure files ``POSCAR-{number}`` (from forces on atoms) or using the ``SPOSCAR`` file. In the case of VASP, the calculations for the finite displacement method can be proceeded just using the ``POSCAR-{number}`` files as ``POSCAR`` of VASP calculations. An example of the ``INCAR`` is as follows:: PREC = Accurate IBRION = -1 ENCUT = 500 EDIFF = 1.0e-08 ISMEAR = 0; SIGMA = 0.01 IALGO = 38 LREAL = .FALSE. LWAVE = .FALSE. LCHARG = .FALSE. Be careful not to relax the structures. Then create ``FORCE_SETS`` file using :ref:`vasp_force_sets_option`:: % phonopy -f disp-001/vasprun.xml disp-002/vasprun.xml disp-003/vasprun.xml or :: % phonopy -f disp-{001..003}/vasprun.xml If you want to calculate force constants by VASP-DFPT directory, see :ref:`vasp_dfpt_interface`. Post-process ~~~~~~~~~~~~~ In the post-process, 1. Force constants are calculated from the sets of forces 2. A part of dynamical matrix is built from the force constants 3. Phonon frequencies and eigenvectors are calculated from the dynamical matrices with the specified *q*-points. For mesh sampling calculation, prepare the following setting file named, e.g., ``mesh.conf``:: ATOM_NAME = Si O DIM = 2 2 3 MP = 8 8 8 The density of states (DOS) is plotted by:: % phonopy -p mesh.conf Thermal properties are calculated with the sampling mesh by:: % phonopy -t mesh.conf You should check the convergence with respect to the mesh numbers. Thermal properties can be plotted by:: % phonopy -t -p mesh.conf Projected DOS is calculated by the following setting file named, e.g., ``pdos.conf``:: ATOM_NAME = Si O DIM = 2 2 3 MP = 8 8 8 PDOS = 1 2, 3 4 5 6 and plotted by:: % phonopy -p pdos.conf Band structure is calculated with the following setting file named, e.g., `band.conf` by:: ATOM_NAME = Si O DIM = 2 2 3 BAND = 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.5 0.0 0.0 0.5 0.0 The band structure is plotted by:: % phonopy -p band.conf In either case, by setting the ``-s`` option, the plot is going to be saved in the PDF format. If you don't need to plot DOS, the (partial) DOS is just calculated using the ``--dos`` option. Non-analytical term correction (Optional) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ To activate non-analytical term correction, :ref:`born_file` is required. This file contains the information of Born effective charge and dielectric constant. These physical values are also obtained from the first-principles calculations, e.g., by using VASP, pwscf, etc. In the case of VASP, an example of ``INCAR`` will be as shown below:: PREC = Accurate IBRION = -1 NELMIN = 5 ENCUT = 500 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. LWAVE = .FALSE. LCHARG = .FALSE. LEPSILON = .TRUE. In addition, it is recommended to increase the number of k-points to be sampled. Twice the number for each axis may be a choice. After running this VASP calculation, ``BORN`` file has to be created following the ``BORN`` format (:ref:`born_file`). However for VASP, an auxiliary tool is prepared, which is ``phonopy-vasp-born``. There is an option ``--pa`` for this command to set a transformation matrix from supercell or unit cell with centring to the primitive cell. Since this rutile-type SiO2 has the primitive lattice, it is unnecessary to set this option. Running ``phonopy-vasp-born`` in the directory containing ``vasprun.xml`` (or ``OUTCAR``) of this VASP calculation:: % phonopy-vasp-born # epsilon and Z* of atoms 1 3 3.2605670 0.0000000 0.0000000 0.0000000 3.2605670 0.0000000 0.0000000 0.0000000 3.4421330 3.7558600 0.3020100 0.0000000 0.3020100 3.7558600 0.0000000 0.0000000 0.0000000 3.9965200 -1.8783900 -0.5270900 0.0000000 -0.5270900 -1.8783900 0.0000000 0.0000100 0.0000100 -1.9987900 To employ symmetry constraints, ``--st`` option may used as follows:: % phonopy-vasp-born --st # epsilon and Z* of atoms 1 3 3.2605670 0.0000000 0.0000000 0.0000000 3.2605670 0.0000000 0.0000000 0.0000000 3.4421330 3.7561900 0.3020100 0.0000000 0.3020100 3.7561900 0.0000000 0.0000000 0.0000000 3.9968733 -1.8780950 -0.5270900 0.0000000 -0.5270900 -1.8780950 0.0000000 0.0000000 0.0000000 -1.9984367 The values are slightly modified by symmetry, but we can see the original values obtained directly from VASP was already very good. To put ``BORN`` file in the current directly, and running phonopy with ``--nac`` option, non-analytical term correction is activated, such as:: % phonopy -p --nac band.conf Please watch the example of NaCl with and without ``--nac`` option shown in :ref:`examples_link`. phonopy-2.13.1/doc/vitualbox-fromimage.png000066400000000000000000001630641420207747400205470ustar00rootroot00000000000000‰PNG  IHDR™2°"nsBITÛáOàtEXtSoftwaregnome-screenshotï¿> IDATxœìÝu\iðßl³ËîÒÝ]Ò‚ b#vÝgœwÖÝéí©¯Ý-Š˜Ø­ `"ˆt7,ËÖÌóþ±€H v<ßÏÅ2óÌ3˳û›'梸¨0 Ã0 ûnѾv0 Ã0 û(8–c†aØ÷ Çr Ã0 û¾áXŽa†aß7Ë1 Ã0ìû†c9†a†}ßp,Ç0 ðïŽå†aö}cÔ³ïITÄ+Ö(ήõ쉉ùb%Á0 þ€¦^Þ%ÅEuí­/–@KŸ¶Ÿº<ØÇºví½išzy’`†a_À£‡êO€ûØ1 Ã0ìû†c9†a†}ßp,Ç0 ðïÛ{ÆË«š4yjl\\ýil¬­ÿús‰ššðãJ…a†aXC5"–ÇÆÅ]ºp®þ4;DFEûµñù¸Ra†aÖPˆåJNûËh…€¤‰‰H’Rþ7nºÖç(âg§È¼ºiÃ=Óqszš0¿vY0 Ã0¬±ËKEr BAE!…HQ Š$©ÏQ¾/,|~3,²Ý0ôµ ‚a†a Ñ±œ’“ˆ¢…H H (ŠR Ф(ÔÈP(Ï~xd˾KQ¯s$G˹UÏqã{ØðˆÆ–Ã0 Ã~jŽåHN"’…H(ä¢"Ë‘øåŽIöÅ©ºtë=~©€ÌOy[L0p Ç0 ðFjt,—”J 9 rHQP!  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Perhaps these are renamed to ``case-xxx.struct`` and stored in ``case-xxx`` directories, then to be calculated using Wien2k. 2) Calculate forces on atoms in the supercells with displacements. It is necessary to use ``case.struct_nn`` file when running ``init_lapw``. Note that ``case.struct_sgroup`` file can't be used with phonopy. In the Wien2k calculations, the force convergence option of ``-fc`` has to be specified to obtain ``total forces``. A first attempt of the force convergence criterion may be 0.1 (mRy/a.u.). It is recommended to try more strict convergence criteria with saving one by one using ``save_lapw``. 3) Create ``FORCE_SETS`` * Use ``scf2forces`` that is found at http://www.wien2k.at/reg_user/unsupported/. * Or try experimetal support of ``-f`` option:: % phonopy --wien2k -f case-001.scf case-002.scf ... where ``case-xxx.scf`` are the Wien2k results for the supercells. ``case-xxx.scf`` has to contain ``FGLxxx`` lines with ``total forces``. When calculating supercells, the number of non-equivalent atoms determined by ``nn`` has to match with the number of non-equivalent atoms determined by ``phonopy``. The former is found to watch ``case-xxx.struct`` after ``nn`` (it is supposed that ``case-xxx.struct`` created by ``nn`` is used to calculate forces), and the later is displayed in the step 1. An example is found in ``example/NaCl-wien2k``. The above procedure with ``-f`` option may fail. In this case, Wien2k calculations of ``case-xxx.scf`` with P1 symmetry may be used for phonopy testing purpose though it computationally demands a lot. If phonopy finds that ``case-xxx.scf`` are calculated with P1 symmetry, phonopy handles this as a special case. An example is found in ``example/NaCl-wien2k-P1``. 4) Run post-process of phonopy with the Wien2k unit cell struct file used in the step 1:: % phonopy --wien2k -c case.struct --dim="2 2 2" [other-OPTIONS] [setting-file] Phonopy can read only the **P lattice format**. Therefore you have to convert your struct file to that with the P lattice format. This may be done using ``supercell`` script in the Wien2k package by making 1x1x1 supercell. phonopy-2.13.1/doc/workflow.md000066400000000000000000000017721420207747400162510ustar00rootroot00000000000000(workflow)= # Work flow ## Phonon calculations at constant volume Work flow of phonopy is shown schematically. There are two ways to calculate, (1) atomic forces from finite displacements and (2) given force constants. You can choose one of them. Forces on atoms or force constants are calculated by your favorite calculator (shown by the octagons in the work flow). The boxes are jobs being done by phonopy, and the circles are input and intermediate output data structures. ```{figure} procedure.png :scale: 80 :align: center Work flow of phonon calculation ``` ## Combinations of phonon calculations at different volumes Mode Grüneisen parameters can be calculated from two or three phonon calculation results obtained at slightly different volume points. See the details at {ref}`phonopy_gruneisen`. With more volume points and fitting the thermal properties, thermal properties at constant pressure are obtained under the (so-called) quasi-harmonic approximation. See more details at {ref}`phonopy_qha`. phonopy-2.13.1/example/000077500000000000000000000000001420207747400147345ustar00rootroot00000000000000phonopy-2.13.1/example/Al-Fleur/000077500000000000000000000000001420207747400163435ustar00rootroot00000000000000phonopy-2.13.1/example/Al-Fleur/FORCES000066400000000000000000000012561420207747400172530ustar00rootroot000000000000001 1 # 2.4961372998275250E-007 -5.5397645724379965E-004 -5.5373012876425013E-004 force 2.3050427736462037E-009 3.2689155833053529E-004 3.2689390652559328E-004 force 1.7830756633379193E-004 -3.7136416654184900E-005 1.4850250198385141E-004 force -1.7830756633379193E-004 1.4850250198385141E-004 -3.7136416654184900E-005 force 1.7830756633379193E-004 1.4850250198385141E-004 -3.7136416654184900E-005 force -1.7830756633379193E-004 -3.7136416654184900E-005 1.4850250198385141E-004 force -8.6548066892017527E-009 1.4647740021888232E-006 -1.5803197285001582E-005 force 3.6071840818315224E-008 3.3463798653872136E-005 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0.0000000000000 0.0094339622642 0.0000000000000 0.0000000000000 0.0000000000000 phonopy-2.13.1/example/Al-Fleur/IO/out000066400000000000000000011607601420207747400174170ustar00rootroot00000000000000 This output is generated by fleur 32 * * * \:/ * * | * * * This is FLEUR version: fleur 32 FLEUR was compiled: at: 2021-01-12T17:06:06 by: alex on: alex-ThinkPad-X240 Its git version is: described by: MaX-R5-234-g8c8eb206-dirty from branch: develop with hash: 8c8eb2063933673facc352f975ea0e3f3a520c8b Compiler info: flags : -ffree-line-length-none -Wno-missing-include-dirs -fno-sign-zero -fdefault-real-8 -fdefault-double-8 -fopenmp -I/home/alex/fleur/build/external/libxc-git link flags: -lscalapack-openmpi;/usr/lib/x86_64-linux-gnu/libxml2.so;/usr/lib/x86_64-linux-gnu/liblapack.so;/usr/lib/x86_64-linux-gnu/libblas.so No system architecture specified in Makefile Additional flags are: CPP_MPI CPP_HDF group operations on equivalent atoms: atom 1 can be mapped into atom 1 through group operation 1 atom 2 can be mapped into atom 2 through group operation 1 atom 3 can be mapped into atom 3 through group operation 1 atom 3 can be mapped into atom 4 through group operation 2 atom 3 can be mapped into atom 5 through group operation 4 atom 3 can be mapped into atom 6 through group operation 3 atom 7 can be mapped into atom 7 through group operation 1 atom 8 can be mapped into atom 8 through group operation 1 list of operations which leave taual invariant atom nr. 1 ops are: 1 2 3 4 atom nr. 2 ops are: 1 2 3 4 atom nr. 3 ops are: 1 atom nr. 4 ops are: 1 atom nr. 5 ops are: 1 atom nr. 6 ops are: 1 atom nr. 7 ops are: 1 2 3 4 atom nr. 8 ops are: 1 2 3 4 multiplication table 1 2 3 4 2 1 4 3 3 4 1 2 4 3 2 1 inverse operations 1 1 2 2 3 3 4 4 Local symmetries: ----------------- symmetry kinds = 2 symmetry 1: 4 operations in local point group atoms: 1 2 7 8 symmetry 2: 1 operations in local point group atoms: 3 4 5 6 Local symmetries: ----------------- symmetry kinds = 2 symmetry 1: 4 operations in local point group atoms: 1 2 7 8 symmetry 2: 1 operations in local point group atoms: 3 4 5 6 --- Local symmetry 1: 49 lattice harmonics ------------------------------ lattice harmonic 1: l= 0, 1 members: 0 1.00000000 0.00000000 lattice harmonic 2: l= 1, 3 members: 0 0.70710678 0.00000000 1 0.00000000 0.50000000 -1 0.00000000 0.50000000 lattice harmonic 3: l= 2, 3 members: 0 0.50000000 0.00000000 2 -0.61237244 0.00000000 -2 -0.61237244 0.00000000 lattice harmonic 4: l= 2, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 5: l= 3, 5 members: 0 0.70710678 0.00000000 1 0.00000000 -0.30618622 -1 0.00000000 -0.30618622 3 0.00000000 -0.39528471 -3 0.00000000 -0.39528471 lattice harmonic 6: l= 3, 6 members: 1 0.00000000 -0.39528471 -1 0.00000000 -0.39528471 2 0.50000000 0.00000000 -2 0.50000000 0.00000000 3 0.00000000 0.30618622 -3 0.00000000 0.30618622 lattice harmonic 7: l= 4, 5 members: 0 0.82915620 0.00000000 2 0.23836565 0.00000000 -2 0.23836565 0.00000000 4 0.31532811 0.00000000 -4 0.31532811 0.00000000 lattice harmonic 8: l= 4, 4 members: 2 0.56407607 0.00000000 -2 0.56407607 0.00000000 4 -0.42640143 0.00000000 -4 -0.42640143 0.00000000 lattice harmonic 9: l= 4, 4 members: 1 0.00000000 -0.25000000 -1 0.00000000 -0.25000000 3 0.00000000 0.66143783 -3 0.00000000 0.66143783 lattice harmonic 10: l= 5, 7 members: 0 0.70710678 0.00000000 1 0.00000000 0.24206146 -1 0.00000000 0.24206146 3 0.00000000 0.26145626 -3 0.00000000 0.26145626 5 0.00000000 0.35078038 -5 0.00000000 0.35078038 lattice harmonic 11: l= 5, 8 members: 1 0.00000000 0.33071891 -1 0.00000000 0.33071891 2 0.50000000 0.00000000 -2 0.50000000 0.00000000 3 0.00000000 0.15309311 -3 0.00000000 0.15309311 5 0.00000000 -0.34232660 -5 0.00000000 -0.34232660 lattice harmonic 12: l= 5, 8 members: 1 0.00000000 0.28641098 -1 0.00000000 0.28641098 3 0.00000000 -0.39774756 -3 0.00000000 -0.39774756 4 0.50000000 0.00000000 -4 0.50000000 0.00000000 5 0.00000000 0.09882118 -5 0.00000000 0.09882118 lattice harmonic 13: l= 6, 7 members: 0 0.58630197 0.00000000 2 -0.27308216 0.00000000 -2 -0.27308216 0.00000000 4 -0.29914651 0.00000000 -4 -0.29914651 0.00000000 6 -0.40504629 0.00000000 -6 -0.40504629 0.00000000 lattice harmonic 14: l= 6, 6 members: 2 0.20643071 0.00000000 -2 0.20643071 0.00000000 4 -0.60302269 0.00000000 -4 -0.60302269 0.00000000 6 0.30618622 0.00000000 -6 0.30618622 0.00000000 lattice harmonic 15: l= 6, 6 members: 1 0.00000000 -0.63737744 -1 0.00000000 -0.63737744 3 0.00000000 -0.23256513 -3 0.00000000 -0.23256513 5 0.00000000 -0.19915688 -5 0.00000000 -0.19915688 lattice harmonic 16: l= 6, 4 members: 3 0.00000000 -0.45993311 -3 0.00000000 -0.45993311 5 0.00000000 0.53708616 -5 0.00000000 0.53708616 lattice harmonic 17: l= 7, 9 members: 0 0.70710678 0.00000000 1 0.00000000 -0.20669932 -1 0.00000000 -0.20669932 3 0.00000000 -0.21480824 -3 0.00000000 -0.21480824 5 0.00000000 -0.23747944 -5 0.00000000 -0.23747944 7 0.00000000 -0.32362992 -7 0.00000000 -0.32362992 lattice harmonic 18: l= 7, 10 members: 1 0.00000000 -0.28704958 -1 0.00000000 -0.28704958 2 0.50000000 0.00000000 -2 0.50000000 0.00000000 3 0.00000000 -0.20992233 -3 0.00000000 -0.20992233 5 0.00000000 -0.03664387 -5 0.00000000 -0.03664387 7 0.00000000 0.34956027 -7 0.00000000 0.34956027 lattice harmonic 19: l= 7, 10 members: 1 0.00000000 -0.26927637 -1 0.00000000 -0.26927637 3 0.00000000 0.05182226 -3 0.00000000 0.05182226 4 0.50000000 0.00000000 -4 0.50000000 0.00000000 5 0.00000000 0.39062500 -5 0.00000000 0.39062500 7 0.00000000 -0.14905300 -7 0.00000000 -0.14905300 lattice harmonic 20: l= 7, 10 members: 1 0.00000000 -0.22884091 -1 0.00000000 -0.22884091 3 0.00000000 0.39636409 -3 0.00000000 0.39636409 5 0.00000000 -0.19918045 -5 0.00000000 -0.19918045 6 0.50000000 0.00000000 -6 0.50000000 0.00000000 7 0.00000000 0.02923170 -7 0.00000000 0.02923170 lattice harmonic 21: l= 8, 9 members: 0 0.79794658 0.00000000 2 0.17376867 0.00000000 -2 0.17376867 0.00000000 4 0.18225012 0.00000000 -4 0.18225012 0.00000000 6 0.20278922 0.00000000 -6 0.20278922 0.00000000 8 0.27768057 0.00000000 -8 0.27768057 0.00000000 lattice harmonic 22: l= 8, 8 members: 2 0.58720052 0.00000000 -2 0.58720052 0.00000000 4 0.08560760 0.00000000 -4 0.08560760 0.00000000 6 -0.06001087 0.00000000 -6 -0.06001087 0.00000000 8 -0.37982310 0.00000000 -8 -0.37982310 0.00000000 lattice harmonic 23: l= 8, 6 members: 4 0.37301975 0.00000000 -4 0.37301975 0.00000000 6 -0.57469577 0.00000000 -6 -0.57469577 0.00000000 8 0.17487435 0.00000000 -8 0.17487435 0.00000000 lattice harmonic 24: l= 8, 8 members: 1 0.00000000 -0.33657280 -1 0.00000000 -0.33657280 3 0.00000000 0.39443188 -3 0.00000000 0.39443188 5 0.00000000 0.36719610 -5 0.00000000 0.36719610 7 0.00000000 0.31033734 -7 0.00000000 0.31033734 lattice harmonic 25: l= 8, 6 members: 3 0.00000000 -0.16738352 -3 0.00000000 -0.16738352 5 0.00000000 0.53939621 -5 0.00000000 0.53939621 7 0.00000000 -0.42548147 -7 0.00000000 -0.42548147 lattice harmonic 26: l= 9, 11 members: 0 0.70710678 0.00000000 1 0.00000000 0.18342745 -1 0.00000000 0.18342745 3 0.00000000 0.18774398 -3 0.00000000 0.18774398 5 0.00000000 0.19818205 -5 0.00000000 0.19818205 7 0.00000000 0.22157426 -7 0.00000000 0.22157426 9 0.00000000 0.30452470 -9 0.00000000 0.30452470 lattice harmonic 27: l= 9, 12 members: 1 0.00000000 0.25650711 -1 0.00000000 0.25650711 2 0.50000000 0.00000000 -2 0.50000000 0.00000000 3 0.00000000 0.21480824 -3 0.00000000 0.21480824 5 0.00000000 0.12597278 -5 0.00000000 0.12597278 7 0.00000000 -0.02816837 -7 0.00000000 -0.02816837 9 0.00000000 -0.34842349 -9 0.00000000 -0.34842349 lattice harmonic 28: l= 9, 12 members: 1 0.00000000 0.24717644 -1 0.00000000 0.24717644 3 0.00000000 0.06899813 -3 0.00000000 0.06899813 4 0.50000000 0.00000000 -4 0.50000000 0.00000000 5 0.00000000 -0.19609219 -5 0.00000000 -0.19609219 7 0.00000000 -0.33616453 -7 0.00000000 -0.33616453 9 0.00000000 0.18078807 -9 0.00000000 0.18078807 lattice harmonic 29: l= 9, 12 members: 1 0.00000000 0.22884091 -1 0.00000000 0.22884091 3 0.00000000 -0.14905300 -3 0.00000000 -0.14905300 5 0.00000000 -0.30257682 -5 0.00000000 -0.30257682 6 0.50000000 0.00000000 -6 0.50000000 0.00000000 7 0.00000000 0.28416459 -7 0.00000000 0.28416459 9 0.00000000 -0.05579241 -9 0.00000000 -0.05579241 lattice harmonic 30: l= 9, 12 members: 1 0.00000000 0.19259833 -1 0.00000000 0.19259833 3 0.00000000 -0.37634038 -3 0.00000000 -0.37634038 5 0.00000000 0.25465634 -5 0.00000000 0.25465634 7 0.00000000 -0.07972005 -7 0.00000000 -0.07972005 8 0.50000000 0.00000000 -8 0.50000000 0.00000000 9 0.00000000 0.00828641 -9 0.00000000 0.00828641 lattice harmonic 31: l=10, 11 members: 0 0.61396508 0.00000000 2 -0.20226064 0.00000000 -2 -0.20226064 0.00000000 4 -0.20836032 0.00000000 -4 -0.20836032 0.00000000 6 -0.22099949 0.00000000 -6 -0.22099949 0.00000000 8 -0.24799838 0.00000000 -8 -0.24799838 0.00000000 10 -0.34184218 0.00000000 -10 -0.34184218 0.00000000 lattice harmonic 32: l=10, 10 members: 2 0.30476170 0.00000000 -2 0.30476170 0.00000000 4 -0.43867156 0.00000000 -4 -0.43867156 0.00000000 6 -0.30189113 0.00000000 -6 -0.30189113 0.00000000 8 -0.08208056 0.00000000 -8 -0.08208056 0.00000000 10 0.34177784 0.00000000 -10 0.34177784 0.00000000 lattice harmonic 33: l=10, 8 members: 4 0.13438560 0.00000000 -4 0.13438560 0.00000000 6 -0.47512485 0.00000000 -6 -0.47512485 0.00000000 8 0.48926145 0.00000000 -8 0.48926145 0.00000000 10 -0.12969238 0.00000000 -10 -0.12969238 0.00000000 lattice harmonic 34: l=10, 10 members: 1 0.00000000 -0.61077563 -1 0.00000000 -0.61077563 3 0.00000000 -0.19769409 -3 0.00000000 -0.19769409 5 0.00000000 -0.18945318 -5 0.00000000 -0.18945318 7 0.00000000 -0.17466720 -7 0.00000000 -0.17466720 9 0.00000000 -0.14652316 -9 0.00000000 -0.14652316 lattice harmonic 35: l=10, 8 members: 3 0.00000000 -0.54124698 -3 0.00000000 -0.54124698 5 0.00000000 0.05306105 -5 0.00000000 0.05306105 7 0.00000000 0.22746181 -7 0.00000000 0.22746181 9 0.00000000 0.39050909 -9 0.00000000 0.39050909 lattice harmonic 36: l=10, 6 members: 5 0.00000000 -0.30033027 -5 0.00000000 -0.30033027 7 0.00000000 0.57006934 -7 0.00000000 0.57006934 9 0.00000000 -0.29124333 -9 0.00000000 -0.29124333 lattice harmonic 37: l=11, 13 members: 0 0.70710678 0.00000000 1 0.00000000 -0.16660626 -1 0.00000000 -0.16660626 3 0.00000000 -0.16923014 -3 0.00000000 -0.16923014 5 0.00000000 -0.17516984 -5 0.00000000 -0.17516984 7 0.00000000 -0.18648253 -7 0.00000000 -0.18648253 9 0.00000000 -0.20987916 -9 0.00000000 -0.20987916 11 0.00000000 -0.28998974 -11 0.00000000 -0.28998974 lattice harmonic 38: l=11, 14 members: 1 0.00000000 -0.23382504 -1 0.00000000 -0.23382504 2 0.50000000 0.00000000 -2 0.50000000 0.00000000 3 0.00000000 -0.20827585 -3 0.00000000 -0.20827585 5 0.00000000 -0.15507062 -5 0.00000000 -0.15507062 7 0.00000000 -0.06845000 -7 0.00000000 -0.06845000 9 0.00000000 0.06797464 -9 0.00000000 0.06797464 11 0.00000000 0.34437504 -11 0.00000000 0.34437504 lattice harmonic 39: l=11, 14 members: 1 0.00000000 -0.22818987 -1 0.00000000 -0.22818987 3 0.00000000 -0.11767477 -3 0.00000000 -0.11767477 4 0.50000000 0.00000000 -4 0.50000000 0.00000000 5 0.00000000 0.06717728 -5 0.00000000 0.06717728 7 0.00000000 0.24755426 -7 0.00000000 0.24755426 9 0.00000000 0.27861313 -9 0.00000000 0.27861313 11 0.00000000 -0.20164538 -11 0.00000000 -0.20164538 lattice harmonic 40: l=11, 14 members: 1 0.00000000 -0.21776468 -1 0.00000000 -0.21776468 3 0.00000000 0.02382092 -3 0.00000000 0.02382092 5 0.00000000 0.26136414 -5 0.00000000 0.26136414 6 0.50000000 0.00000000 -6 0.50000000 0.00000000 7 0.00000000 0.16212849 -7 0.00000000 0.16212849 9 0.00000000 -0.31801844 -9 0.00000000 -0.31801844 11 0.00000000 0.07923708 -11 0.00000000 0.07923708 lattice harmonic 41: l=11, 14 members: 1 0.00000000 -0.20011193 -1 0.00000000 -0.20011193 3 0.00000000 0.19700923 -3 0.00000000 0.19700923 5 0.00000000 0.20392393 -5 0.00000000 0.20392393 7 0.00000000 -0.32776877 -7 0.00000000 -0.32776877 8 0.50000000 0.00000000 -8 0.50000000 0.00000000 9 0.00000000 0.14750620 -9 0.00000000 0.14750620 11 0.00000000 -0.01916154 -11 0.00000000 -0.01916154 lattice harmonic 42: l=11, 14 members: 1 0.00000000 -0.16742565 -1 0.00000000 -0.16742565 3 0.00000000 0.35320660 -3 0.00000000 0.35320660 5 0.00000000 -0.28435833 -5 0.00000000 -0.28435833 7 0.00000000 0.12465047 -7 0.00000000 0.12465047 9 0.00000000 -0.02847982 -9 0.00000000 -0.02847982 10 0.50000000 0.00000000 -10 0.50000000 0.00000000 11 0.00000000 0.00229024 -11 0.00000000 0.00229024 lattice harmonic 43: l=12, 13 members: 0 0.78281094 0.00000000 2 0.14501973 0.00000000 -2 0.14501973 0.00000000 4 0.14801014 0.00000000 -4 0.14801014 0.00000000 6 0.15377143 0.00000000 -6 0.15377143 0.00000000 8 0.16418296 0.00000000 -8 0.16418296 0.00000000 10 0.18522335 0.00000000 -10 0.18522335 0.00000000 12 0.25643012 0.00000000 -12 0.25643012 0.00000000 lattice harmonic 44: l=12, 12 members: 2 0.58083364 0.00000000 -2 0.58083364 0.00000000 4 0.12263185 0.00000000 -4 0.12263185 0.00000000 6 0.07392200 0.00000000 -6 0.07392200 0.00000000 8 -0.00101924 0.00000000 -8 -0.00101924 0.00000000 10 -0.11711052 0.00000000 -10 -0.11711052 0.00000000 12 -0.35834807 0.00000000 -12 -0.35834807 0.00000000 lattice harmonic 45: l=12, 10 members: 4 0.49216789 0.00000000 -4 0.49216789 0.00000000 6 -0.17829968 0.00000000 -6 -0.17829968 0.00000000 8 -0.30911606 0.00000000 -8 -0.30911606 0.00000000 10 -0.28259018 0.00000000 -10 -0.28259018 0.00000000 12 0.22487783 0.00000000 -12 0.22487783 0.00000000 lattice harmonic 46: l=12, 8 members: 6 0.24031532 0.00000000 -6 0.24031532 0.00000000 8 -0.54018221 0.00000000 -8 -0.54018221 0.00000000 10 0.38087983 0.00000000 -10 0.38087983 0.00000000 12 -0.07336407 0.00000000 -12 -0.07336407 0.00000000 lattice harmonic 47: l=12, 12 members: 1 0.00000000 -0.37041467 -1 0.00000000 -0.37041467 3 0.00000000 0.30052397 -3 0.00000000 0.30052397 5 0.00000000 0.29205680 -5 0.00000000 0.29205680 7 0.00000000 0.27780143 -7 0.00000000 0.27780143 9 0.00000000 0.25460921 -9 0.00000000 0.25460921 11 0.00000000 0.21255977 -11 0.00000000 0.21255977 lattice harmonic 48: l=12, 10 members: 3 0.00000000 -0.27066504 -3 0.00000000 -0.27066504 5 0.00000000 0.46628304 -5 0.00000000 0.46628304 7 0.00000000 0.20338849 -7 0.00000000 0.20338849 9 0.00000000 -0.10704137 -9 0.00000000 -0.10704137 11 0.00000000 -0.39559554 -11 0.00000000 -0.39559554 lattice harmonic 49: l=12, 8 members: 5 0.00000000 -0.10720045 -5 0.00000000 -0.10720045 7 0.00000000 0.41323859 -7 0.00000000 0.41323859 9 0.00000000 -0.51646285 -9 0.00000000 -0.51646285 11 0.00000000 0.22584965 -11 0.00000000 0.22584965 --- Local symmetry 2: 169 lattice harmonics ------------------------------ lattice harmonic 1: l= 0, 1 members: 0 1.00000000 0.00000000 lattice harmonic 2: l= 1, 1 members: 0 1.00000000 0.00000000 lattice harmonic 3: l= 1, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 4: l= 1, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 5: l= 2, 1 members: 0 1.00000000 0.00000000 lattice harmonic 6: l= 2, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 7: l= 2, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 8: l= 2, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 9: l= 2, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 10: l= 3, 1 members: 0 1.00000000 0.00000000 lattice harmonic 11: l= 3, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 12: l= 3, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 13: l= 3, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 14: l= 3, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 15: l= 3, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 16: l= 3, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 17: l= 4, 1 members: 0 1.00000000 0.00000000 lattice harmonic 18: l= 4, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 19: l= 4, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 20: l= 4, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 21: l= 4, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 22: l= 4, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 23: l= 4, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 24: l= 4, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 25: l= 4, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 26: l= 5, 1 members: 0 1.00000000 0.00000000 lattice harmonic 27: l= 5, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 28: l= 5, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 29: l= 5, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 30: l= 5, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 31: l= 5, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 32: l= 5, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 33: l= 5, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 34: l= 5, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 35: l= 5, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 36: l= 5, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 37: l= 6, 1 members: 0 1.00000000 0.00000000 lattice harmonic 38: l= 6, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 39: l= 6, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 40: l= 6, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 41: l= 6, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 42: l= 6, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 43: l= 6, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 44: l= 6, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 45: l= 6, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 46: l= 6, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 47: l= 6, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 48: l= 6, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 49: l= 6, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 50: l= 7, 1 members: 0 1.00000000 0.00000000 lattice harmonic 51: l= 7, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 52: l= 7, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 53: l= 7, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 54: l= 7, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 55: l= 7, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 56: l= 7, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 57: l= 7, 2 members: 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000 lattice harmonic 58: l= 7, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 59: l= 7, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 60: l= 7, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 61: l= 7, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 62: l= 7, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 63: l= 7, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 64: l= 7, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 65: l= 8, 1 members: 0 1.00000000 0.00000000 lattice harmonic 66: l= 8, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 67: l= 8, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 68: l= 8, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 69: l= 8, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 70: l= 8, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 71: l= 8, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 72: l= 8, 2 members: 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000 lattice harmonic 73: l= 8, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 74: l= 8, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 75: l= 8, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 76: l= 8, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 77: l= 8, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 78: l= 8, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 79: l= 8, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 80: l= 8, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 81: l= 8, 2 members: 8 0.00000000 -0.70710678 -8 0.00000000 0.70710678 lattice harmonic 82: l= 9, 1 members: 0 1.00000000 0.00000000 lattice harmonic 83: l= 9, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 84: l= 9, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 85: l= 9, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 86: l= 9, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 87: l= 9, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 88: l= 9, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 89: l= 9, 2 members: 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000 lattice harmonic 90: l= 9, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 91: l= 9, 2 members: 9 0.70710678 0.00000000 -9 -0.70710678 0.00000000 lattice harmonic 92: l= 9, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 93: l= 9, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 94: l= 9, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 95: l= 9, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 96: l= 9, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 97: l= 9, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 98: l= 9, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 99: l= 9, 2 members: 8 0.00000000 -0.70710678 -8 0.00000000 0.70710678 lattice harmonic 100: l= 9, 2 members: 9 0.00000000 -0.70710678 -9 0.00000000 -0.70710678 lattice harmonic 101: l=10, 1 members: 0 1.00000000 0.00000000 lattice harmonic 102: l=10, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 103: l=10, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 104: l=10, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 105: l=10, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 106: l=10, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 107: l=10, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 108: l=10, 2 members: 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000 lattice harmonic 109: l=10, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 110: l=10, 2 members: 9 0.70710678 0.00000000 -9 -0.70710678 0.00000000 lattice harmonic 111: l=10, 2 members: 10 0.70710678 0.00000000 -10 0.70710678 0.00000000 lattice harmonic 112: l=10, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 113: l=10, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 114: l=10, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 115: l=10, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 116: l=10, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 117: l=10, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 118: l=10, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 119: l=10, 2 members: 8 0.00000000 -0.70710678 -8 0.00000000 0.70710678 lattice harmonic 120: l=10, 2 members: 9 0.00000000 -0.70710678 -9 0.00000000 -0.70710678 lattice harmonic 121: l=10, 2 members: 10 0.00000000 -0.70710678 -10 0.00000000 0.70710678 lattice harmonic 122: l=11, 1 members: 0 1.00000000 0.00000000 lattice harmonic 123: l=11, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 124: l=11, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 125: l=11, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 126: l=11, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 127: l=11, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 128: l=11, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 129: l=11, 2 members: 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000 lattice harmonic 130: l=11, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 131: l=11, 2 members: 9 0.70710678 0.00000000 -9 -0.70710678 0.00000000 lattice harmonic 132: l=11, 2 members: 10 0.70710678 0.00000000 -10 0.70710678 0.00000000 lattice harmonic 133: l=11, 2 members: 11 0.70710678 0.00000000 -11 -0.70710678 0.00000000 lattice harmonic 134: l=11, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 135: l=11, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 136: l=11, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 137: l=11, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 138: l=11, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 139: l=11, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 140: l=11, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 141: l=11, 2 members: 8 0.00000000 -0.70710678 -8 0.00000000 0.70710678 lattice harmonic 142: l=11, 2 members: 9 0.00000000 -0.70710678 -9 0.00000000 -0.70710678 lattice harmonic 143: l=11, 2 members: 10 0.00000000 -0.70710678 -10 0.00000000 0.70710678 lattice harmonic 144: l=11, 2 members: 11 0.00000000 -0.70710678 -11 0.00000000 -0.70710678 lattice harmonic 145: l=12, 1 members: 0 1.00000000 0.00000000 lattice harmonic 146: l=12, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 147: l=12, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 148: l=12, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 149: l=12, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 150: l=12, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 151: l=12, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 152: l=12, 2 members: 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000 lattice harmonic 153: l=12, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 154: l=12, 2 members: 9 0.70710678 0.00000000 -9 -0.70710678 0.00000000 lattice harmonic 155: l=12, 2 members: 10 0.70710678 0.00000000 -10 0.70710678 0.00000000 lattice harmonic 156: l=12, 2 members: 11 0.70710678 0.00000000 -11 -0.70710678 0.00000000 lattice harmonic 157: l=12, 2 members: 12 0.70710678 0.00000000 -12 0.70710678 0.00000000 lattice harmonic 158: l=12, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 159: l=12, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 160: l=12, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 161: l=12, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 162: l=12, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 163: l=12, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 164: l=12, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 165: l=12, 2 members: 8 0.00000000 -0.70710678 -8 0.00000000 0.70710678 lattice harmonic 166: l=12, 2 members: 9 0.00000000 -0.70710678 -9 0.00000000 -0.70710678 lattice harmonic 167: l=12, 2 members: 10 0.00000000 -0.70710678 -10 0.00000000 0.70710678 lattice harmonic 168: l=12, 2 members: 11 0.00000000 -0.70710678 -11 0.00000000 -0.70710678 lattice harmonic 169: l=12, 2 members: 12 0.00000000 -0.70710678 -12 0.00000000 0.70710678 gmax= 24.010000 n3d= 54143 n2d= 2 k1d= 42 k2d= 42 k3d= 42 s t a r l i s t gmax= 23.993715 nq3= 54143 mx1,mx2,mx3= 42 42 42 kimax2,kimax= 0 210030, (start from 0) no. kv3 sk3 nstr 1 0 0 0 0.000000 1 2 -1 0 0 0.710736 2 3 0 1 0 0.710736 4 4 1 1 1 0.710736 2 5 -1 0 -1 0.820688 2 6 1 1 0 0.820688 2 7 0 1 1 0.820688 2 8 -2 -1 -1 1.160628 1 9 0 1 -1 1.160628 2 10 -1 1 0 1.160628 4 40 1 3 2 1.835114 4 70 2 4 1 2.427627 4 100 -4 0 -2 2.721913 4 130 3 5 2 2.959032 4 160 5 4 4 3.151911 2 190 -3 2 -3 3.481883 4 220 6 4 4 3.577295 2 250 -2 3 -3 3.760864 4 280 -6 0 -2 4.020532 4 310 -1 3 -4 4.103439 2 340 -2 3 -4 4.244630 4 370 -6 1 -2 4.400448 4 400 -7 -1 -4 4.495092 4 430 4 8 4 4.642511 4 460 2 7 6 4.696600 4 490 6 7 7 4.785391 2 520 6 8 4 4.855254 4 550 5 6 -1 4.992049 2 580 -7 1 -1 5.108740 4 610 4 9 4 5.238920 4 640 -9 -3 -4 5.318664 4 670 -5 3 3 5.365942 2 700 -5 2 -6 5.490027 4 730 -9 -3 -6 5.505341 2 760 2 9 5 5.566175 4 790 -6 3 2 5.730140 4 820 -7 1 -6 5.803139 4 850 -6 4 -1 5.846500 4 880 2 8 8 5.860883 2 910 -10 -3 -5 5.974697 4 940 6 9 1 6.030799 4 970 -5 4 4 6.072535 2 1000 1 8 -2 6.182454 4 1030 0 9 1 6.196057 4 1060 -6 4 -4 6.303822 4 1090 4 10 1 6.396628 4 1120 6 11 5 6.409776 4 1150 -5 3 -7 6.501069 4 1180 11 7 5 6.501069 4 1210 9 10 4 6.603860 4 1240 7 11 4 6.616596 4 1270 2 9 9 6.667299 2 1300 2 10 0 6.767564 4 1330 8 11 4 6.804783 4 1360 9 11 6 6.817144 4 1390 9 11 5 6.903052 4 1420 -5 7 1 6.999942 4 1450 -5 4 -7 7.059823 4 1480 -10 -1 -8 7.095509 4 1510 -6 5 4 7.095509 4 1540 8 12 6 7.107364 4 1570 -5 5 -6 7.201506 4 1600 5 12 3 7.248118 4 1630 -3 8 6 7.282881 4 1660 4 11 0 7.374782 4 1690 0 11 3 7.386190 4 1720 -3 7 -5 7.465552 4 1750 2 12 4 7.476821 4 1780 1 10 -2 7.555232 4 1810 -9 2 -7 7.566367 4 1840 8 11 1 7.610745 4 1870 7 12 2 7.643859 4 1900 -6 7 -2 7.731471 4 1930 -5 8 -1 7.742353 4 1960 3 9 -4 7.785727 4 1990 -5 6 -6 7.818101 4 2020 6 10 -2 7.828862 4 2050 9 11 1 7.903781 4 2080 3 10 -3 7.914426 4 2110 9 13 10 7.956863 4 2140 -10 2 -7 8.072414 4 2170 9 12 12 8.072414 2 2200 -8 5 3 8.124394 4 2230 2 11 -2 8.155423 4 2260 4 12 11 8.155423 4 2290 -6 8 2 8.206877 4 2320 -7 7 -2 8.247810 4 2350 10 13 11 8.247810 4 2380 7 12 0 8.318957 4 2410 -6 8 -2 8.369406 4 2440 0 11 -2 8.399529 4 2470 14 10 9 8.399529 4 2500 3 12 11 8.409547 4 2530 1 13 3 8.479337 4 2560 0 12 8 8.528837 4 2590 -14 -3 -5 8.568232 4 2620 -2 11 -1 8.607446 4 2650 -1 10 -4 8.636739 4 2680 -15 -7 -7 8.714374 2 2710 6 14 11 8.714374 4 2740 -1 8 -7 8.762547 4 2770 -13 0 -6 8.791324 4 2800 8 15 6 8.791324 4 2830 -6 4 -10 8.839077 2 2860 -13 0 -2 8.867606 4 2890 7 14 12 8.867606 4 2920 6 15 9 8.877095 4 2950 -1 11 -3 8.943237 4 2980 -6 8 6 8.990184 4 3010 -11 0 -11 9.027565 2 3040 -5 9 -4 9.064792 4 3070 -11 3 -7 9.092613 4 3100 13 13 5 9.092613 4 3130 2 12 12 9.101867 2 3160 -7 7 -6 9.175568 4 3190 7 14 13 9.175568 4 3220 -1 12 9 9.212197 4 3250 15 12 10 9.239574 4 3280 8 14 1 9.312184 4 3310 -9 7 0 9.321221 4 3340 8 11 -3 9.357280 2 3370 -5 10 6 9.384233 4 3400 12 14 4 9.393200 4 3430 -6 6 -9 9.455733 4 3460 -2 13 4 9.455733 4 3490 -2 13 3 9.464633 4 3520 -2 13 5 9.500147 4 3550 -15 -2 -4 9.526697 4 3580 11 16 8 9.526697 4 3610 -15 -2 -8 9.597135 4 3640 -7 9 4 9.605904 4 3670 12 15 5 9.640898 4 3700 3 14 12 9.667061 4 3730 4 16 8 9.710508 4 3760 10 14 1 9.736484 4 3790 -13 2 -7 9.745127 4 3820 1 15 4 9.779623 4 3850 4 16 9 9.805416 4 3880 3 13 -3 9.873866 4 3910 4 15 12 9.873866 4 3940 -1 12 11 9.882389 4 3970 13 13 2 9.916408 4 4000 -10 5 -8 9.941845 4 4030 7 17 9 9.941845 4 4060 -17 -6 -8 10.009363 4 4090 -17 -6 -7 10.017770 4 4120 7 17 10 10.017770 4 4150 13 16 7 10.051331 4 4180 14 15 6 10.076428 4 4210 10 16 14 10.118118 4 4240 -11 5 3 10.143050 4 4270 11 16 14 10.143050 4 4300 15 15 8 10.151347 4 4330 -2 13 9 10.184467 4 4360 12 17 8 10.209237 4 4390 12 16 14 10.217480 4 4420 -5 6 -11 10.283188 2 4450 -4 13 3 10.315885 4 4480 -1 13 -3 10.340340 4 4510 13 17 9 10.340340 4 4540 14 14 3 10.405272 4 4570 -12 5 1 10.413360 4 4600 -9 6 -9 10.445650 4 4630 -10 3 -12 10.469801 4 4660 -5 12 6 10.469801 4 4690 2 10 -8 10.509931 2 4720 -1 10 -8 10.533936 4 4750 10 17 4 10.533936 4 4780 2 11 -7 10.541925 4 4810 5 14 -3 10.573822 4 4840 2 14 -3 10.597682 4 4870 -9 4 -12 10.661046 4 4900 16 13 4 10.661046 4 4930 -16 -1 -9 10.668941 4 4960 -17 -3 -4 10.700459 4 4990 -16 -2 -11 10.724037 4 5020 11 16 16 10.724037 2 5050 8 18 12 10.731885 4 5080 2 17 6 10.786660 4 5110 5 15 -2 10.794462 4 5140 -18 -5 -9 10.825615 4 5170 3 15 14 10.825615 4 5200 -5 13 1 10.848921 4 5230 14 17 14 10.848921 4 5260 12 17 4 10.910827 4 5290 15 16 15 10.918540 4 5320 -14 3 -8 10.972383 4 5350 4 14 -4 10.980054 4 5380 -14 4 -2 11.010681 4 5410 18 14 9 11.033596 4 5440 -5 13 6 11.041224 4 5470 -11 6 5 11.071683 4 5500 -16 1 -6 11.094472 4 5530 1 17 5 11.094472 4 5560 12 17 16 11.094472 4 5590 -7 12 2 11.155015 4 5620 -16 1 -3 11.162560 4 5650 11 19 12 11.162560 4 5680 10 19 7 11.192688 4 5710 5 15 -3 11.215232 4 5740 5 18 12 11.215232 4 5770 -4 8 -11 11.275127 4 5800 16 14 3 11.275127 4 5830 17 16 14 11.275127 4 5860 5 18 3 11.282591 4 5890 7 19 6 11.312400 4 5920 0 16 0 11.371783 4 5950 15 18 8 11.393972 4 5980 -9 7 -10 11.430857 4 6010 -6 13 5 11.430857 4 6040 -16 0 -11 11.452932 4 6070 -5 14 4 11.452932 4 6100 -18 -4 -12 11.460281 4 6130 14 14 0 11.489628 2 6160 0 17 8 11.511590 4 6190 6 19 5 11.518901 4 6220 3 18 3 11.548100 4 6250 19 13 7 11.569951 4 6280 2 16 14 11.606277 4 6310 -5 14 0 11.628019 4 6340 8 19 14 11.628019 4 6370 17 17 8 11.635257 4 6400 19 15 10 11.664164 4 6430 18 14 5 11.685798 4 6460 -8 10 8 11.693000 4 6490 -6 9 -10 11.743293 4 6520 -1 17 5 11.743293 4 6550 -18 -1 -7 11.750460 4 6580 -2 11 -9 11.779085 4 6610 4 19 5 11.779085 4 6640 -1 12 -8 11.800508 4 6670 20 13 12 11.800508 4 6700 11 18 2 11.857447 4 6730 -20 -7 -7 11.864545 2 6760 7 20 7 11.864545 4 6790 3 16 -3 11.892895 4 6820 -15 4 0 11.914114 4 6850 0 16 -2 11.921178 4 6880 14 20 10 11.949394 4 6910 14 16 1 11.970512 4 6940 13 20 14 11.970512 4 6970 -7 9 -10 12.005627 4 7000 -11 9 -5 12.026646 4 7030 -10 6 -12 12.061597 4 7060 -3 12 -8 12.082519 4 7090 2 17 14 12.082519 4 7120 -20 -7 -13 12.117309 2 7150 13 20 15 12.117309 4 7180 12 16 -1 12.138135 4 7210 17 19 11 12.138135 4 7240 -10 8 8 12.145069 2 7270 -9 5 -14 12.200400 2 7300 14 19 5 12.200400 4 7330 -15 5 -6 12.227972 4 7360 -12 5 -12 12.248610 4 7390 18 15 4 12.248610 4 7420 4 16 -4 12.282929 4 7450 -19 -2 -4 12.303475 4 7480 -7 13 7 12.303475 4 7510 9 19 17 12.303475 4 7540 -7 12 9 12.310316 4 7570 -10 11 3 12.337642 4 7600 -16 0 -14 12.364908 4 7630 14 20 16 12.364908 4 7660 -12 9 -4 12.412478 4 7690 12 21 14 12.412478 4 7720 19 18 13 12.419259 4 7750 -16 3 1 12.446346 4 7780 19 17 16 12.446346 4 7810 -15 5 1 12.466622 4 7840 5 19 15 12.466622 4 7870 -14 7 0 12.520532 4 7900 -8 7 -13 12.527255 4 7930 17 20 13 12.527255 4 7960 -15 4 3 12.554108 4 7990 15 19 18 12.554108 4 8020 -6 15 4 12.574211 4 8050 -2 16 12 12.580905 4 8080 7 17 -3 12.627662 4 8110 -1 14 -7 12.634327 4 8140 -12 5 -13 12.660954 4 8170 -18 1 -2 12.680887 4 8200 -12 9 -6 12.733890 4 8230 21 16 12 12.733890 4 8260 7 19 0 12.740500 4 8290 -5 11 -10 12.766905 4 8320 -14 2 -15 12.786673 4 8350 -17 3 -1 12.786673 4 8380 0 19 8 12.786673 4 8410 -18 0 -12 12.793256 4 8440 -2 10 -12 12.819552 2 8470 -16 5 -6 12.839239 4 8500 13 22 12 12.839239 4 8530 2 19 1 12.845795 4 8560 -13 8 -7 12.871984 4 8590 10 19 19 12.871984 2 8620 2 20 5 12.891591 4 8650 -8 14 2 12.924203 4 8680 -14 8 -1 12.943731 4 8710 13 21 17 12.943731 4 8740 21 17 12 12.950234 4 8770 -9 13 4 12.976212 4 8800 10 19 0 12.995662 4 8830 -4 16 -2 13.002139 4 8860 -21 -6 -14 13.047386 4 8890 1 19 1 13.047386 4 8920 6 21 14 13.047386 4 8950 -17 3 -10 13.079610 4 8980 17 21 10 13.079610 4 9010 -20 -1 -6 13.098906 4 9040 -12 8 7 13.098906 4 9070 14 20 19 13.098906 4 9100 -16 1 -15 13.156625 4 9130 4 21 5 13.156625 4 9160 15 17 0 13.182197 4 9190 -9 12 -6 13.201343 4 9220 -6 13 12 13.201343 4 9250 18 20 8 13.207719 4 9280 14 22 8 13.233192 4 9310 -1 19 3 13.252265 4 9340 -15 3 -14 13.258616 4 9370 15 21 6 13.258616 4 9400 0 19 1 13.283992 4 9430 7 22 6 13.302991 4 9460 6 22 12 13.334597 4 9490 -10 11 8 13.353525 4 9520 16 19 3 13.359828 4 9550 -2 17 -3 13.385012 4 9580 13 23 12 13.385012 4 9610 -14 8 -7 13.403868 4 9640 14 22 7 13.403868 4 9670 0 16 -6 13.410148 4 9700 -20 0 -5 13.454023 4 9730 15 20 20 13.454023 2 9760 -13 10 1 13.460280 4 9790 21 19 14 13.460280 4 9820 -3 18 1 13.485276 4 9850 -15 6 -10 13.503992 4 9880 14 23 14 13.503992 4 9910 -20 -1 -12 13.553777 4 9940 -17 5 -1 13.553777 4 9970 19 20 8 13.553777 4 10000 16 22 17 13.553777 4 10030 -22 -7 -15 13.584799 2 10060 0 19 13 13.584799 4 10090 -13 9 5 13.603379 4 10120 8 22 4 13.609566 4 10150 20 18 6 13.634289 4 10180 -8 15 0 13.652801 4 10210 15 22 18 13.652801 4 10240 5 15 -8 13.683599 4 10270 10 23 15 13.683599 4 10300 -17 4 2 13.702045 4 10330 3 19 17 13.702045 4 10360 15 19 1 13.751112 4 10390 -1 15 -8 13.757233 4 10420 12 23 7 13.757233 4 10450 5 20 -1 13.781691 4 10480 -15 8 -6 13.800005 4 10510 7 22 16 13.800005 4 10540 -16 4 -13 13.848726 4 10570 4 20 -1 13.848726 4 10600 -8 14 9 13.848726 4 10630 -21 -3 -14 13.854804 4 10660 9 23 6 13.854804 4 10690 -7 15 -4 13.879089 4 10720 -23 -6 -8 13.897275 4 10750 -24 -12 -12 13.927533 1 10780 -13 11 -1 13.945656 4 10810 -17 0 -17 13.951692 2 10840 -18 -1 -17 13.975809 2 10870 18 17 1 13.975809 2 10900 1 18 17 13.975809 4 10930 -10 11 10 13.993869 4 10960 -10 14 2 13.999884 4 10990 -24 -10 -13 14.041917 4 11020 -5 16 12 14.041917 4 11050 5 18 -5 14.047911 4 11080 2 19 17 14.047911 4 11110 19 18 3 14.071863 4 11140 -24 -9 -10 14.089801 4 11170 -14 10 1 14.089801 4 11200 -3 18 12 14.089801 4 11230 -22 -2 -8 14.119646 4 11260 -7 13 -9 14.137522 4 11290 15 23 7 14.137522 4 11320 -9 12 -9 14.143476 4 11350 21 21 12 14.143476 4 11380 3 20 17 14.167267 4 11410 21 19 7 14.185084 4 11440 2 16 -8 14.191018 4 11470 16 24 14 14.191018 4 11500 1 16 -8 14.232486 4 11530 17 21 21 14.232486 2 11560 -5 14 -9 14.262032 4 11590 19 21 20 14.262032 4 11620 4 19 -4 14.279731 4 11650 4 23 10 14.279731 4 11680 24 16 16 14.309180 2 11710 -1 20 12 14.326820 4 11740 -7 16 -3 14.332695 4 11770 -21 -3 -16 14.356172 4 11800 -7 17 2 14.356172 4 11830 21 21 18 14.356172 4 11860 18 23 18 14.373755 4 11890 -18 4 2 14.403011 4 11920 -21 1 -7 14.420537 4 11950 -4 19 8 14.420537 4 11980 -19 2 -13 14.426374 4 12010 6 21 19 14.426374 4 12040 -21 1 -5 14.467168 4 12070 6 24 10 14.496236 4 12100 5 18 -6 14.513649 4 12130 -8 16 7 14.513649 4 12160 13 24 18 14.513649 4 12190 20 23 15 14.519448 4 12220 9 19 -4 14.542624 4 12250 3 23 10 14.542624 4 12280 -24 -7 -14 14.559981 4 12310 15 19 -1 14.559981 4 12340 -2 20 11 14.559981 4 12370 -6 12 -12 14.565762 4 12400 16 24 18 14.565762 4 12430 10 25 12 14.606167 4 12460 1 22 11 14.611930 4 12490 3 23 6 14.634959 4 12520 7 18 -6 14.652207 4 12550 6 24 13 14.652207 4 12580 -16 5 -14 14.698103 4 12610 14 23 4 14.698103 4 12640 19 23 19 14.698103 4 12670 -13 12 3 14.703830 4 12700 21 21 20 14.703830 4 12730 -22 -1 -12 14.743856 4 12760 8 24 5 14.743856 4 12790 0 20 -2 14.749565 4 12820 -6 18 0 14.772379 4 12850 -19 5 -7 14.789467 4 12880 23 21 15 14.789467 4 12910 19 18 1 14.795159 2 12940 -25 -9 -14 14.817903 4 12970 -16 7 5 14.817903 4 13000 2 19 19 14.817903 2 13030 5 22 0 14.834938 4 13060 25 17 15 14.834938 4 13090 -16 6 -13 14.880270 4 13120 17 23 21 14.880270 4 13150 16 19 -1 14.885927 4 13180 -3 17 16 14.885927 4 13210 -9 13 12 14.908533 4 13240 0 21 0 14.925465 4 13270 19 24 18 14.925465 4 13300 4 20 -4 14.953642 4 13330 4 18 -7 14.970523 4 13360 8 25 8 14.970523 4 13390 -25 -7 -10 14.976146 4 13420 -15 4 -17 14.998616 4 13450 -2 19 15 14.998616 4 13480 7 24 4 15.015446 4 13510 -4 20 8 15.043455 4 13540 13 25 7 15.060235 4 13570 -9 16 7 15.065824 4 13600 7 22 -1 15.088160 4 13630 -12 7 -16 15.104891 4 13660 -12 14 1 15.104891 4 13690 13 26 14 15.104891 4 13720 6 24 4 15.110464 4 13750 26 14 12 15.132734 2 13780 20 24 11 15.149415 4 13810 -18 7 -7 15.154972 4 13840 -11 14 7 15.154972 4 13870 5 22 19 15.154972 4 13900 15 21 0 15.177177 4 13930 21 22 21 15.177177 4 13960 7 21 -3 15.193809 4 13990 24 21 14 15.193809 4 14020 -14 12 2 15.221490 4 14050 -11 12 -10 15.238074 4 14080 -4 20 1 15.238074 4 14110 26 16 13 15.238074 4 14140 -7 17 -4 15.243598 4 14170 -3 20 -1 15.265674 4 14200 20 20 3 15.282211 4 14230 -10 16 4 15.287719 4 14260 -18 6 -11 15.326220 4 14290 -12 12 9 15.326220 4 14320 -22 -1 -15 15.331712 4 14350 -5 18 13 15.331712 4 14380 -13 13 -4 15.353662 4 14410 9 26 13 15.353662 4 14440 -4 16 -9 15.370103 4 14470 -5 20 6 15.370103 4 14500 16 26 17 15.370103 4 14530 14 26 9 15.413862 4 14560 7 23 0 15.419323 4 14590 -25 -7 -16 15.441148 4 14620 -7 18 9 15.441148 4 14650 -15 9 -11 15.457496 4 14680 19 22 4 15.457496 4 14710 9 24 20 15.457496 4 14740 -26 -10 -16 15.484705 2 14770 0 22 14 15.484705 4 14800 -22 2 -5 15.501008 4 14830 -2 22 5 15.501008 4 14860 13 26 18 15.501008 4 14890 6 25 15 15.506438 4 14920 9 22 -2 15.544398 4 14950 4 22 -2 15.571455 4 14980 -10 15 -6 15.587667 4 15010 1 22 16 15.587667 4 15040 0 23 11 15.593067 4 15070 -11 15 -4 15.614649 4 15100 1 20 19 15.614649 4 15130 -12 14 -5 15.630816 4 15160 16 26 9 15.630816 4 15190 -22 2 -10 15.636201 4 15220 16 24 4 15.657724 4 15250 -22 2 -3 15.673847 4 15280 27 14 14 15.673847 2 15310 -19 7 -6 15.679217 4 15340 27 14 13 15.679217 2 15370 -15 12 -1 15.700681 4 15400 -12 11 -12 15.716759 4 15430 -10 10 -15 15.759555 4 15460 11 22 -2 15.759555 4 15490 -2 22 11 15.759555 4 15520 -27 -12 -15 15.764897 2 15550 17 21 0 15.764897 4 15580 3 24 15 15.764897 4 15610 -14 13 -3 15.786244 4 15640 -9 14 -10 15.802235 4 15670 20 26 15 15.802235 4 15700 18 22 2 15.807562 4 15730 6 20 -6 15.828852 4 15760 -16 11 -4 15.844800 4 15790 10 27 12 15.844800 4 15820 11 18 -7 15.850113 2 15850 -23 0 -13 15.871345 4 15880 -10 17 1 15.871345 4 15910 7 26 15 15.871345 4 15940 -17 7 -13 15.887251 4 15970 -13 13 7 15.887251 4 16000 7 24 20 15.887251 4 16030 10 24 22 15.913726 4 16060 -25 -5 -16 15.934873 4 16090 4 25 5 15.934873 4 16120 -22 3 -9 15.955993 4 16150 10 27 15 15.955993 4 16180 13 21 -3 15.971815 4 16210 1 24 12 15.971815 4 16240 -6 20 8 15.977085 4 16270 -5 21 5 16.013929 4 16300 -1 17 -10 16.019186 4 16330 10 27 9 16.019186 4 16360 11 21 -4 16.040194 4 16390 -21 5 -7 16.055933 4 16420 27 17 11 16.055933 4 16450 -21 0 -18 16.097827 4 16480 9 20 -6 16.097827 4 16510 0 24 7 16.097827 4 16540 0 21 18 16.097827 4 16570 24 23 11 16.103056 4 16600 14 19 -5 16.123956 2 16630 19 27 14 16.123956 4 16660 -23 2 -6 16.139613 4 16690 2 25 8 16.139613 4 16720 -10 14 -10 16.144828 4 16750 -18 8 -10 16.165674 4 16780 19 27 13 16.181290 4 16810 2 21 -5 16.186492 4 16840 22 25 11 16.186492 4 16870 -23 1 -2 16.207284 4 16900 7 24 21 16.207284 4 16930 -4 21 12 16.222861 4 16960 26 20 10 16.248788 4 16990 -12 13 -10 16.264325 4 17020 -16 11 4 16.264325 4 17050 15 28 14 16.264325 4 17080 -5 15 -12 16.269500 4 17110 8 23 23 16.269500 2 17140 25 22 21 16.290186 4 17170 -5 21 1 16.305684 4 17200 -28 -12 -14 16.310846 4 17230 4 26 12 16.310846 4 17260 24 24 12 16.331480 4 17290 -7 20 2 16.346938 4 17320 -26 -5 -15 16.352087 4 17350 2 17 -11 16.372669 4 17380 23 25 12 16.372669 4 17410 -28 -11 -12 16.388088 4 17440 -11 17 1 16.388088 4 17470 4 26 13 16.388088 4 17500 -12 16 4 16.413755 4 17530 -9 17 11 16.429135 4 17560 -17 11 -4 16.434259 4 17590 11 28 15 16.434259 4 17620 0 21 -5 16.454738 4 17650 21 26 21 16.454738 4 17680 -21 6 -4 16.470080 4 17710 12 27 6 16.470080 4 17740 15 27 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21.242975 4 37660 2 26 -9 21.254862 4 37690 -20 16 4 21.274658 4 37720 -29 4 -14 21.286526 4 37750 -9 25 -3 21.286526 4 37780 -14 22 7 21.286526 4 37810 30 33 18 21.286526 4 37840 24 33 30 21.286526 4 37870 -5 28 15 21.290481 4 37900 5 27 -8 21.306293 4 37930 8 35 13 21.306293 4 37960 -34 -7 -20 21.318144 4 37990 7 29 -5 21.318144 4 38020 36 23 16 21.318144 4 38050 -36 -12 -18 21.322093 4 38080 -16 18 12 21.322093 4 38110 -18 14 -16 21.337881 4 38140 -27 8 -4 21.349715 4 38170 -27 -1 -26 21.353658 2 38200 -31 -1 -2 21.353658 4 38230 -14 21 11 21.353658 4 38260 23 34 29 21.353658 4 38290 8 33 3 21.369423 4 38320 27 34 27 21.369423 4 38350 22 33 6 21.381239 4 38380 -22 12 -14 21.400918 4 38410 28 34 26 21.400918 4 38440 5 31 -1 21.412717 4 38470 36 25 20 21.412717 4 38500 -15 21 -4 21.416648 4 38530 36 25 21 21.416648 4 38560 15 29 -4 21.432367 4 38590 -34 -6 -19 21.444148 4 38620 -17 18 10 21.444148 4 38650 -18 10 -22 21.448074 4 38680 -28 0 -24 21.463769 4 38710 24 36 24 21.463769 4 38740 0 26 -9 21.475534 4 38770 -2 31 10 21.475534 4 38800 11 35 23 21.475534 4 38830 -19 18 -1 21.479454 4 38860 -20 11 -19 21.495126 4 38890 -20 17 -1 21.495126 4 38920 34 29 17 21.495126 4 38950 -20 8 -23 21.506873 4 38980 -10 23 -8 21.506873 4 39010 31 28 8 21.506873 4 39040 28 35 20 21.506873 4 39070 2 21 -16 21.538167 4 39100 23 36 14 21.538167 4 39130 -1 20 -17 21.542076 4 39160 -29 4 -1 21.542076 4 39190 19 35 8 21.542076 4 39220 -5 24 23 21.542076 4 39250 -7 24 -9 21.557703 4 39280 33 31 24 21.557703 4 39310 -24 12 -9 21.569416 4 39340 34 25 10 21.569416 4 39370 25 36 24 21.569416 4 39400 0 32 14 21.573319 4 39430 -10 26 4 21.588924 4 39460 -37 -16 -20 21.600620 4 39490 7 26 -10 21.600620 4 39520 -29 2 2 21.600620 2 39550 -18 17 10 21.600620 4 39580 26 36 19 21.600620 4 39610 29 31 31 21.600620 2 39640 15 30 -3 21.604517 4 39670 37 22 19 21.604517 4 39700 -8 27 1 21.620099 4 39730 9 25 -11 21.631778 4 39760 24 32 5 21.631778 4 39790 31 33 25 21.631778 4 39820 -18 18 8 21.651229 4 39850 -15 22 0 21.662892 4 39880 -24 11 -13 21.666778 4 39910 -5 17 -20 21.682315 4 39940 -7 28 3 21.682315 4 39970 15 37 20 21.682315 4 40000 4 23 -14 21.693961 4 40030 16 37 14 21.693961 4 40060 -20 12 -18 21.697841 4 40090 -12 24 10 21.697841 4 40120 -21 10 -20 21.724986 4 40150 -10 26 9 21.724986 4 40180 -26 5 -21 21.728861 4 40210 -29 5 -2 21.728861 4 40240 35 26 13 21.728861 4 40270 29 34 27 21.728861 4 40300 27 31 6 21.744353 4 40330 -33 -3 -19 21.755966 4 40360 16 30 -3 21.755966 4 40390 9 36 14 21.755966 4 40420 14 33 30 21.755966 4 40450 -30 4 -13 21.786902 4 40480 10 32 -1 21.786902 4 40510 -16 19 12 21.786902 4 40540 20 37 24 21.786902 4 40570 3 24 -13 21.790766 4 40600 -1 32 11 21.790766 4 40630 -35 -8 -21 21.806215 4 40660 -30 1 1 21.806215 2 40690 8 35 21 21.806215 4 40720 -15 22 -2 21.817795 4 40750 3 28 28 21.817795 2 40780 36 26 16 21.821653 4 40810 -11 13 -23 21.848644 4 40840 -31 2 -4 21.848644 4 40870 27 33 9 21.848644 4 40900 18 37 24 21.848644 4 40930 -18 17 11 21.852497 4 40960 -1 23 -14 21.867902 4 40990 23 31 2 21.867902 4 41020 -8 23 21 21.867902 4 41050 -15 14 -20 21.879449 4 41080 14 34 3 21.879449 4 41110 34 31 20 21.879449 4 41140 14 30 -4 21.898680 4 41170 -4 21 -16 21.910211 4 41200 16 37 12 21.910211 4 41230 -13 15 -20 21.914053 4 41260 -25 8 7 21.914053 4 41290 35 28 27 21.914053 4 41320 17 30 -3 21.929415 4 41350 -3 30 17 21.929415 4 41380 -12 17 -18 21.940930 4 41410 16 31 -2 21.940930 4 41440 36 26 15 21.940930 4 41470 34 30 27 21.940930 4 41500 12 34 28 21.944767 4 41530 32 32 28 21.960107 4 41560 -25 12 -2 21.971606 4 41590 30 35 22 21.971606 4 41620 9 30 -5 21.975437 4 41650 9 31 30 21.975437 4 41680 25 37 18 21.990756 4 41710 9 28 -8 22.002239 4 41740 3 34 16 22.002239 4 41770 -24 12 4 22.021363 4 41800 -11 24 -6 22.032829 4 41830 9 36 20 22.032829 4 41860 20 29 -3 22.036650 4 41890 9 32 29 22.036650 4 41920 -11 26 5 22.051927 4 41950 16 35 29 22.051927 4 41980 -34 -3 -8 22.063377 4 42010 2 32 1 22.063377 4 42040 11 37 15 22.063377 4 42070 5 31 27 22.063377 4 42100 18 38 18 22.067193 4 42130 20 38 18 22.082449 4 42160 -21 17 -1 22.093883 4 42190 28 36 25 22.093883 4 42220 9 23 -14 22.097694 2 42250 33 26 7 22.097694 2 42280 19 38 21 22.097694 4 42310 -24 13 -9 22.112928 4 42340 37 24 15 22.112928 4 42370 -35 -5 -17 22.124347 4 42400 0 32 3 22.124347 4 42430 25 37 25 22.124347 4 42460 32 30 10 22.143366 4 42490 -28 6 -17 22.154769 4 42520 17 28 -6 22.154769 4 42550 23 34 6 22.154769 4 42580 -6 28 17 22.154769 4 42610 11 34 28 22.154769 4 42640 -36 -9 -9 22.158569 2 42670 -15 21 12 22.158569 4 42700 9 33 28 22.158569 4 42730 3 34 7 22.173762 4 42760 -5 30 4 22.185149 4 42790 4 22 -16 22.188944 4 42820 -24 10 8 22.188944 4 42850 26 36 28 22.188944 4 42880 -27 10 -6 22.215488 4 42910 -19 14 14 22.215488 2 42940 -29 -2 -27 22.219277 2 42970 17 38 15 22.219277 4 43000 -10 19 -17 22.234429 4 43030 -26 11 -1 22.234429 4 43060 12 37 11 22.234429 4 43090 -1 28 25 22.234429 4 43120 -32 0 -19 22.245785 4 43150 -12 23 -8 22.245785 4 43180 -4 30 1 22.245785 4 43210 -4 31 10 22.245785 4 43240 -7 25 21 22.245785 4 43270 30 34 29 22.245785 4 43300 -8 19 -18 22.276041 4 43330 37 27 19 22.276041 4 43360 -32 -1 -1 22.279820 2 43390 -4 25 25 22.279820 2 43420 -30 5 -3 22.294931 4 43450 1 33 18 22.294931 4 43480 -18 18 -11 22.306256 4 43510 22 36 9 22.306256 4 43540 -28 2 -24 22.310030 4 43570 -18 8 -26 22.325120 2 43600 2 34 8 22.325120 4 43630 -26 9 -16 22.336431 4 43660 -25 10 6 22.336431 4 43690 35 31 25 22.336431 4 43720 18 27 -7 22.340200 4 43750 21 38 15 22.340200 4 43780 16 31 -3 22.355269 4 43810 -2 25 -12 22.366564 4 43840 30 34 13 22.366564 4 43870 -8 22 -14 22.385377 4 43900 -20 7 -26 22.396657 4 43930 20 27 -6 22.396657 4 43960 6 36 13 22.396657 4 43990 17 33 33 22.396657 2 44020 1 33 4 22.400416 4 44050 -26 5 -23 22.415445 4 44080 -13 25 4 22.415445 4 44110 -3 28 23 22.415445 4 44140 -38 -13 -16 22.426710 4 44170 -30 5 -2 22.426710 4 44200 28 35 12 22.426710 4 44230 5 33 25 22.426710 4 44260 -12 24 -6 22.430463 4 44290 0 30 24 22.430463 4 44320 -19 14 -18 22.456722 4 44350 24 38 17 22.456722 4 44380 -34 -1 -11 22.460471 4 44410 25 31 2 22.460471 4 44440 38 25 23 22.460471 4 44470 -20 15 -15 22.475459 4 44500 -21 13 12 22.475459 4 44530 21 34 33 22.475459 4 44560 29 33 9 22.486694 4 44590 -7 18 -20 22.516627 4 44620 -8 27 -4 22.516627 4 44650 32 31 10 22.516627 4 44680 3 34 20 22.516627 4 44710 -9 23 -12 22.520365 4 44740 25 37 28 22.520365 4 44770 23 30 -1 22.535314 4 44800 1 31 24 22.535314 4 44830 -12 26 5 22.546519 4 44860 -16 16 -18 22.550253 4 44890 2 34 6 22.550253 4 44920 14 36 28 22.550253 4 44950 6 36 10 22.565182 4 44980 -35 -3 -15 22.576372 4 45010 23 33 3 22.576372 4 45040 33 32 30 22.576372 4 45070 34 33 19 22.580101 4 45100 -15 22 -7 22.595010 4 45130 -3 29 22 22.595010 4 45160 -26 11 -12 22.606186 4 45190 -7 29 1 22.606186 4 45220 8 37 14 22.606186 4 45250 23 37 29 22.606186 4 45280 -36 -5 -14 22.635960 4 45310 26 36 11 22.635960 4 45340 -31 0 -23 22.639679 4 45370 -17 20 -9 22.639679 4 45400 4 35 7 22.639679 4 45430 -13 20 19 22.639679 4 45460 19 35 32 22.639679 4 45490 21 39 20 22.654549 4 45520 -33 1 -15 22.665696 4 45550 6 32 -3 22.665696 4 45580 3 35 9 22.665696 4 45610 20 39 18 22.665696 4 45640 11 32 32 22.665696 2 45670 -25 4 -26 22.695392 4 45700 -4 25 -12 22.695392 4 45730 -12 26 1 22.695392 4 45760 16 38 11 22.695392 4 45790 27 38 22 22.695392 4 45820 -39 -17 -18 22.699101 4 45850 -1 33 6 22.699101 4 45880 -17 12 -23 22.713932 4 45910 -17 22 3 22.713932 4 45940 31 36 25 22.713932 4 45970 -11 27 7 22.725049 4 46000 -27 4 -24 22.754668 4 46030 -5 30 0 22.754668 4 46060 39 23 21 22.754668 4 46090 -12 19 -17 22.758368 4 46120 -19 17 12 22.758368 4 46150 -38 -11 -19 22.773160 4 46180 -2 31 -1 22.773160 4 46210 -1 33 16 22.773160 4 46240 -31 -2 -26 22.784249 4 46270 -6 29 -2 22.784249 4 46300 23 39 19 22.784249 4 46330 14 30 -6 22.787943 4 46360 -34 0 -10 22.802717 4 46390 -34 -1 -6 22.813791 4 46420 37 30 22 22.813791 4 46450 -23 14 -13 22.817481 4 46480 -2 33 11 22.817481 4 46510 25 38 27 22.817481 4 46540 -21 18 -5 22.832235 4 46570 30 33 9 22.832235 4 46600 21 37 30 22.832235 4 46630 -12 21 -14 22.843294 4 46660 21 33 1 22.843294 4 46690 19 39 15 22.843294 4 46720 18 38 27 22.843294 4 46750 -2 30 -4 22.861715 4 46780 34 34 20 22.861715 4 46810 -37 -8 -10 22.872760 4 46840 7 35 3 22.872760 4 46870 29 37 17 22.872760 4 46900 -36 -9 -25 22.876441 4 46930 27 36 11 22.876441 4 46960 -5 25 -12 22.891157 4 46990 25 37 30 22.891157 4 47020 -12 26 -1 22.902188 4 47050 16 39 22 22.902188 4 47080 -34 0 -8 22.905864 4 47110 38 28 20 22.905864 4 47140 36 28 12 22.920561 4 47170 6 24 -15 22.931578 4 47200 31 31 7 22.931578 4 47230 0 31 24 22.931578 4 47260 -7 26 -9 22.935249 4 47290 -10 23 21 22.935249 4 47320 -25 14 -5 22.949928 4 47350 35 31 14 22.949928 4 47380 -11 14 -24 22.960930 4 47410 -28 10 -9 22.960930 4 47440 -19 19 9 22.960930 4 47470 10 38 19 22.960930 4 47500 12 32 -4 22.979257 4 47530 -31 5 -3 22.990245 4 47560 12 38 23 22.990245 4 47590 -23 16 -7 22.993907 4 47620 29 37 28 22.993907 4 47650 -3 32 3 23.008548 4 47680 -33 0 -20 23.019523 4 47710 2 35 8 23.019523 4 47740 -34 0 -16 23.023180 4 47770 -38 -10 -20 23.037803 4 47800 -22 7 -26 23.048763 4 47830 11 27 -11 23.048763 4 47860 -22 16 7 23.048763 4 47890 36 32 19 23.048763 4 47920 -26 3 -27 23.052416 4 47950 -15 23 -6 23.052416 4 47980 -18 17 15 23.052416 4 48010 23 38 29 23.052416 4 48040 -6 31 7 23.067020 4 48070 -20 16 -15 23.077967 4 48100 -5 31 15 23.077967 4 48130 -6 30 0 23.096200 4 48160 -9 20 -18 23.107133 4 48190 3 33 -1 23.107133 4 48220 24 39 16 23.107133 4 48250 -19 8 -27 23.110776 2 48280 -29 2 -25 23.125344 4 48310 -35 -2 -7 23.125344 4 48340 -2 33 5 23.125344 4 48370 39 26 19 23.125344 4 48400 20 37 31 23.125344 4 48430 -10 24 -11 23.136263 4 48460 -17 22 8 23.136263 4 48490 0 34 17 23.136263 4 48520 -38 -12 -24 23.139902 4 48550 -37 -7 -9 23.165356 4 48580 30 37 28 23.165356 4 48610 -35 -1 -10 23.168990 4 48640 -19 19 10 23.168990 4 48670 11 37 26 23.168990 4 48700 -22 17 5 23.183521 4 48730 -33 -2 -24 23.194413 4 48760 -33 3 -9 23.194413 4 48790 24 36 7 23.194413 4 48820 39 27 21 23.194413 4 48850 -40 -20 -20 23.212555 1 48880 -33 1 -19 23.223433 4 48910 -1 34 8 23.223433 4 48940 -24 5 -27 23.227058 4 48970 -24 15 -9 23.227058 4 49000 -25 11 8 23.227058 4 49030 5 36 21 23.227058 4 49060 -30 5 -19 23.241552 4 49090 6 31 31 23.241552 2 49120 -33 2 -4 23.252417 4 49150 -7 30 14 23.252417 4 49180 17 36 32 23.252417 4 49210 -20 20 2 23.256037 4 49240 22 38 30 23.256037 4 49270 0 34 18 23.270514 4 49300 -9 21 -17 23.281365 4 49330 -31 5 -1 23.281365 4 49360 30 36 13 23.281365 4 49390 33 36 26 23.281365 4 49420 -3 31 -2 23.284981 4 49450 -37 -8 -23 23.299439 4 49480 17 33 -2 23.299439 4 49510 33 35 16 23.299439 4 49540 -40 -17 -20 23.310277 4 49570 -17 23 1 23.310277 4 49600 40 23 22 23.310277 4 49630 -8 30 10 23.328329 4 49660 17 39 11 23.339153 4 49690 -39 -11 -16 23.342760 4 49720 4 35 3 23.342760 4 49750 32 37 21 23.342760 4 49780 -38 -9 -21 23.357182 4 49810 23 29 -4 23.357182 4 49840 -9 29 12 23.357182 4 49870 31 37 28 23.357182 4 49900 -24 15 4 23.367993 4 49930 -2 22 -18 23.371596 4 49960 22 40 24 23.371596 4 49990 20 40 24 23.386001 4 50020 -12 20 -17 23.396798 4 50050 -35 -1 -7 23.396798 4 50080 11 37 5 23.396798 4 50110 23 39 13 23.396798 4 50140 -8 27 20 23.396798 4 50170 1 29 29 23.396798 2 50200 30 33 7 23.400397 4 50230 21 34 1 23.414783 4 50260 -5 19 -21 23.425568 4 50290 40 24 19 23.425568 4 50320 -30 0 -27 23.454302 4 50350 0 30 -7 23.454302 4 50380 3 36 8 23.454302 4 50410 22 40 25 23.454302 4 50440 -36 -5 -5 23.457891 2 50470 -40 -17 -23 23.472243 2 50500 19 32 -3 23.472243 4 50530 23 40 17 23.472243 4 50560 -20 10 -25 23.483001 4 50590 -10 25 -10 23.483001 4 50620 2 34 1 23.483001 4 50650 -2 34 11 23.483001 4 50680 8 37 24 23.483001 4 50710 -38 -8 -20 23.486586 4 50740 -24 12 10 23.486586 4 50770 -28 6 -22 23.500920 4 50800 -6 23 -16 23.511665 4 50830 0 35 14 23.511665 4 50860 -38 -7 -17 23.515246 4 50890 -29 6 5 23.515246 4 50920 1 35 18 23.515246 4 50950 -5 24 -15 23.529563 4 50980 -16 21 15 23.529563 4 51010 -21 15 -17 23.540294 4 51040 21 39 11 23.540294 4 51070 -26 8 -22 23.558170 4 51100 10 38 8 23.558170 4 51130 -28 4 -25 23.568889 4 51160 -31 7 -11 23.568889 4 51190 -4 31 -2 23.568889 4 51220 5 37 9 23.568889 4 51250 38 31 20 23.568889 4 51280 11 35 31 23.568889 4 51310 -33 4 -9 23.572461 4 51340 12 39 11 23.572461 4 51370 17 36 33 23.572461 4 51400 -5 31 18 23.586743 4 51430 8 33 -4 23.597448 4 51460 35 35 27 23.597448 4 51490 34 34 14 23.601016 4 51520 -36 -2 -9 23.625974 4 51550 8 36 27 23.625974 4 51580 -13 26 -3 23.629537 4 51610 -9 25 22 23.629537 4 51640 11 28 -11 23.643784 4 51670 38 31 19 23.643784 4 51700 -35 0 -16 23.654464 4 51730 -4 32 1 23.654464 4 51760 -7 29 19 23.654464 4 51790 -24 16 -8 23.672254 4 51820 0 28 -11 23.682921 4 51850 32 35 12 23.682921 4 51880 5 33 29 23.682921 4 51910 -3 29 -8 23.686476 4 51940 -20 17 13 23.686476 4 51970 29 37 32 23.686476 4 52000 -9 30 7 23.700689 4 52030 -30 3 -24 23.711343 4 52060 -15 23 -9 23.711343 4 52090 6 36 3 23.711343 4 52120 -12 26 15 23.711343 4 52150 37 33 27 23.711343 4 52180 18 32 -4 23.714894 4 52210 -8 18 -22 23.729090 4 52240 32 34 10 23.729090 4 52270 -38 -7 -20 23.739732 4 52300 32 32 7 23.739732 4 52330 7 32 32 23.739732 2 52360 18 39 9 23.743278 4 52390 -35 -2 -3 23.757457 4 52420 33 35 32 23.757457 4 52450 23 39 11 23.768086 4 52480 16 34 -2 23.785790 4 52510 -24 14 -15 23.796407 4 52540 -26 13 4 23.796407 4 52570 39 30 20 23.796407 4 52600 1 21 -20 23.799944 2 52630 41 21 20 23.799944 2 52660 -35 1 -10 23.814090 4 52690 35 31 10 23.814090 4 52720 31 35 34 23.814090 4 52750 1 27 -13 23.824694 4 52780 -20 21 2 23.824694 4 52810 32 37 16 23.824694 4 52840 36 34 29 23.824694 4 52870 8 38 8 23.828227 4 52900 12 40 16 23.842356 4 52930 -13 24 -10 23.852947 4 52960 32 33 8 23.852947 4 52990 36 35 26 23.852947 4 53020 1 23 -18 23.856476 4 53050 29 31 2 23.856476 4 53080 -1 33 22 23.856476 4 53110 -37 -4 -19 23.870588 4 53140 -12 27 -3 23.870588 4 53170 9 39 12 23.870588 4 53200 34 37 25 23.870588 4 53230 -40 -12 -15 23.881167 4 53260 -3 34 12 23.881167 4 53290 22 37 34 23.881167 4 53320 -41 -18 -22 23.909354 4 53350 13 32 -6 23.909354 4 53380 4 37 8 23.909354 4 53410 24 41 22 23.909354 4 53440 -32 3 -21 23.912875 4 53470 -21 20 3 23.912875 4 53500 39 31 24 23.912875 4 53530 -37 -3 -16 23.926954 4 53560 27 38 11 23.926954 4 53590 -35 1 -15 23.937507 4 53620 21 41 17 23.937507 4 53650 -26 14 -10 23.941024 4 53680 26 40 16 23.941024 4 53710 36 30 10 23.955086 4 53740 -31 8 -10 23.965628 4 53770 33 33 9 23.965628 4 53800 7 37 25 23.965628 4 53830 -3 34 7 23.969140 4 53860 -40 -11 -17 23.983186 4 53890 -13 26 -5 23.983186 4 53920 -17 23 10 23.983186 4 53950 25 41 22 23.983186 4 53980 -32 2 -23 23.993715 4 54010 -34 3 -14 23.993715 4 54040 23 32 -2 23.993715 4 54070 29 35 7 23.993715 4 54100 -14 21 20 23.993715 4 54130 24 40 29 23.993715 4 54143 28 36 35 23.993715 4 gmaxxc should be: 2*kmax <= gmaxxc <= gmax concerning memory, you may want to choose a smaller value for gmax gmaxxc = 23.993715 gmax must be at least gmxxc_new increase gmax , or reduce gmaxxc gmxxc_new = 26.114 gmax = 23.994 convergence parameters for the pseudocharge density expansion atom parameter max. l to include 1 49 48 2 49 48 3 49 48 4 49 48 5 49 48 neq= 1 ncore= 10.000000000000000 neq= 1 ncore= 20.000000000000000 neq= 4 ncore= 60.000000000000000 neq= 1 ncore= 70.000000000000000 neq= 1 ncore= 80.000000000000000 zelec= 24.00000000 parameters for external electric field: total electronic charge = 104.00000 total nuclear charge = 104.00000 The OMP parallelism seems to be weird Multiple OMPs on one core: There are 2 on cpu 1 total charge for spin 1= 104.000000 interst. charge = 9.422408 mt charge= 11.822244 11.822221 11.822190 11.822180 mt charge= 11.822186 total charge = 104.000000 zc= 104.000000 qfix= 1.000000 iter= 1 p o t e n t i a l g e n e r a t o r multipole moments for atom type= 1 l m original plane wave 0 0 -0.33224E+00 0.00000E+00 0.67000E+00 -0.26777E-15 1 -1 0.00000E+00 0.19446E-02 0.22109E-16 0.14050E-02 1 0 0.27500E-02 0.00000E+00 0.19870E-02 -0.37284E-16 1 1 0.00000E+00 0.19446E-02 0.21894E-16 0.14050E-02 2 -2 0.94630E-05 0.00000E+00 0.93530E-05 -0.15889E-17 2 -1 0.00000E+00 0.92538E-03 -0.37855E-15 0.10816E-02 2 0 -0.77265E-05 0.00000E+00 -0.76367E-05 0.20150E-17 2 1 0.00000E+00 0.92538E-03 -0.38436E-15 0.10816E-02 2 2 0.94630E-05 0.00000E+00 0.93530E-05 -0.27375E-17 3 -3 0.00000E+00 0.21594E-02 -0.39521E-16 0.21120E-02 3 -2 -0.43919E-04 0.00000E+00 -0.43017E-04 -0.82759E-16 3 -1 0.00000E+00 0.17282E-02 -0.12479E-15 0.16904E-02 3 0 -0.39109E-02 0.00000E+00 -0.38252E-02 -0.16436E-15 3 1 0.00000E+00 0.17282E-02 -0.12348E-15 0.16904E-02 3 2 -0.43919E-04 0.00000E+00 -0.43017E-04 -0.79038E-16 3 3 0.00000E+00 0.21594E-02 -0.36765E-16 0.21120E-02 4 -4 -0.17623E+00 0.00000E+00 -0.17577E+00 0.76442E-15 4 -3 0.00000E+00 -0.19520E-02 0.24561E-15 -0.19333E-02 4 -2 -0.21971E-04 0.00000E+00 -0.21872E-04 0.11180E-16 4 -1 0.00000E+00 0.73780E-03 -0.15461E-15 0.73071E-03 4 0 -0.29492E+00 0.00000E+00 -0.29415E+00 0.13008E-14 4 1 0.00000E+00 0.73780E-03 -0.41385E-16 0.73071E-03 4 2 -0.21971E-04 0.00000E+00 -0.21872E-04 0.27830E-16 4 3 0.00000E+00 -0.19520E-02 0.26829E-15 -0.19333E-02 4 4 -0.17623E+00 0.00000E+00 -0.17577E+00 0.76030E-15 5 -5 0.00000E+00 -0.58448E-03 -0.73835E-15 -0.58853E-03 5 -4 0.47207E-02 0.00000E+00 0.47817E-02 -0.18345E-15 5 -3 0.00000E+00 -0.48778E-02 -0.91636E-15 -0.49383E-02 5 -2 0.10442E-04 0.00000E+00 0.10509E-04 0.27211E-15 5 -1 0.00000E+00 0.16688E-02 -0.72870E-15 0.16927E-02 5 0 -0.30446E-02 0.00000E+00 -0.30769E-02 0.19325E-14 5 1 0.00000E+00 0.16688E-02 -0.70925E-15 0.16927E-02 5 2 0.10442E-04 0.00000E+00 0.10509E-04 0.26052E-15 5 3 0.00000E+00 -0.48778E-02 -0.91619E-15 -0.49383E-02 5 4 0.47207E-02 0.00000E+00 0.47817E-02 -0.18260E-15 5 5 0.00000E+00 -0.58448E-03 -0.76327E-15 -0.58853E-03 6 -6 -0.25012E-04 0.00000E+00 -0.25094E-04 0.68555E-16 6 -5 0.00000E+00 -0.82865E-03 0.11912E-14 -0.82871E-03 6 -4 0.35140E+00 0.00000E+00 0.35518E+00 -0.11286E-14 6 -3 0.00000E+00 0.61020E-03 -0.11013E-14 0.61884E-03 6 -2 -0.16863E-04 0.00000E+00 -0.16919E-04 0.22405E-16 6 -1 0.00000E+00 -0.15719E-03 -0.35996E-15 -0.14360E-03 6 0 -0.18780E+00 0.00000E+00 -0.18983E+00 0.52750E-15 6 1 0.00000E+00 -0.15719E-03 -0.33520E-15 -0.14360E-03 6 2 -0.16863E-04 0.00000E+00 -0.16919E-04 0.51119E-16 6 3 0.00000E+00 0.61020E-03 -0.12792E-14 0.61884E-03 6 4 0.35140E+00 0.00000E+00 0.35518E+00 -0.10497E-14 6 5 0.00000E+00 -0.82865E-03 0.10811E-14 -0.82871E-03 6 6 -0.25012E-04 0.00000E+00 -0.25094E-04 0.30474E-16 7 -7 0.00000E+00 -0.22821E-02 -0.12311E-14 -0.22698E-02 7 -6 0.51586E-05 0.00000E+00 0.53192E-05 0.35725E-15 7 -5 0.00000E+00 -0.57010E-03 0.73402E-15 -0.66335E-03 7 -4 0.11286E-02 0.00000E+00 0.10268E-02 -0.52961E-15 7 -3 0.00000E+00 -0.12034E-02 0.53608E-15 -0.12264E-02 7 -2 0.37193E-04 0.00000E+00 0.37857E-04 0.16419E-14 7 -1 0.00000E+00 -0.18910E-02 0.87101E-15 -0.18485E-02 7 0 0.43086E-02 0.00000E+00 0.43491E-02 0.17805E-15 7 1 0.00000E+00 -0.18910E-02 0.85487E-15 -0.18485E-02 7 2 0.37193E-04 0.00000E+00 0.37857E-04 0.16629E-14 7 3 0.00000E+00 -0.12034E-02 0.52416E-15 -0.12264E-02 7 4 0.11286E-02 0.00000E+00 0.10268E-02 -0.53069E-15 7 5 0.00000E+00 -0.57010E-03 0.81413E-15 -0.66335E-03 7 6 0.51586E-05 0.00000E+00 0.53192E-05 0.38565E-15 7 7 0.00000E+00 -0.22821E-02 -0.12446E-14 -0.22698E-02 8 -8 0.10587E+00 0.00000E+00 0.10629E+00 0.13077E-14 8 -7 0.00000E+00 0.18863E-03 -0.23025E-14 0.19682E-03 8 -6 0.20954E-04 0.00000E+00 0.19792E-04 -0.17144E-15 8 -5 0.00000E+00 0.12386E-02 0.13959E-14 0.12476E-02 8 -4 0.69478E-01 0.00000E+00 0.69761E-01 0.12660E-14 8 -3 0.00000E+00 0.60331E-03 -0.91816E-15 0.61350E-03 8 -2 0.98007E-05 0.00000E+00 0.10877E-04 -0.35925E-15 8 -1 0.00000E+00 -0.65388E-03 0.12660E-14 -0.66249E-03 8 0 0.18479E+00 0.00000E+00 0.18554E+00 0.27750E-14 8 1 0.00000E+00 -0.65388E-03 -0.89407E-16 -0.66249E-03 8 2 0.98007E-05 0.00000E+00 0.10877E-04 0.58988E-17 8 3 0.00000E+00 0.60331E-03 -0.14755E-14 0.61350E-03 8 4 0.69478E-01 0.00000E+00 0.69761E-01 0.90666E-15 8 5 0.00000E+00 0.12386E-02 0.59680E-15 0.12476E-02 8 6 0.20954E-04 0.00000E+00 0.19792E-04 -0.14623E-16 8 7 0.00000E+00 0.18863E-03 -0.13774E-14 0.19682E-03 8 8 0.10587E+00 0.00000E+00 0.10629E+00 0.21858E-14 9 -9 0.00000E+00 0.53062E-03 -0.66881E-14 0.57229E-03 9 -8 -0.16787E-02 0.00000E+00 -0.16711E-02 -0.61225E-14 9 -7 0.00000E+00 0.26651E-02 -0.49979E-14 0.26799E-02 9 -6 -0.22287E-04 0.00000E+00 -0.23337E-04 -0.42529E-15 9 -5 0.00000E+00 0.86043E-03 -0.14032E-15 0.88325E-03 9 -4 -0.21504E-02 0.00000E+00 -0.21354E-02 -0.73813E-15 9 -3 0.00000E+00 0.17843E-02 -0.65640E-14 0.18041E-02 9 -2 -0.13128E-04 0.00000E+00 -0.12008E-04 -0.27527E-14 9 -1 0.00000E+00 -0.92894E-03 0.12557E-14 -0.89635E-03 9 0 0.30752E-02 0.00000E+00 0.31605E-02 0.11521E-13 9 1 0.00000E+00 -0.92894E-03 0.13743E-14 -0.89635E-03 9 2 -0.13128E-04 0.00000E+00 -0.12008E-04 -0.27844E-14 9 3 0.00000E+00 0.17843E-02 -0.63420E-14 0.18041E-02 9 4 -0.21504E-02 0.00000E+00 -0.21354E-02 -0.77219E-15 9 5 0.00000E+00 0.86043E-03 -0.97324E-16 0.88325E-03 9 6 -0.22287E-04 0.00000E+00 -0.23337E-04 -0.43959E-15 9 7 0.00000E+00 0.26651E-02 -0.52119E-14 0.26799E-02 9 8 -0.16787E-02 0.00000E+00 -0.16711E-02 -0.62882E-14 9 9 0.00000E+00 0.53062E-03 -0.65004E-14 0.57229E-03 10 -10 0.65222E-04 0.00000E+00 0.69738E-04 0.22209E-14 10 -9 0.00000E+00 0.38004E-03 -0.11709E-13 0.35206E-03 10 -8 -0.12428E+00 0.00000E+00 -0.12484E+00 -0.21670E-13 10 -7 0.00000E+00 -0.29774E-03 0.63750E-14 -0.41550E-03 10 -6 -0.34840E-04 0.00000E+00 -0.43452E-04 0.94255E-16 10 -5 0.00000E+00 0.17426E-03 -0.54814E-14 0.21238E-03 10 -4 -0.10447E+00 0.00000E+00 -0.10495E+00 -0.17770E-13 10 -3 0.00000E+00 -0.37844E-03 0.10959E-13 -0.27054E-03 10 -2 0.53692E-04 0.00000E+00 0.58626E-04 -0.52910E-15 10 -1 0.00000E+00 -0.18340E-03 0.27055E-14 -0.16473E-03 10 0 0.10359E+00 0.00000E+00 0.10407E+00 0.17534E-13 10 1 0.00000E+00 -0.18340E-03 0.44329E-14 -0.16473E-03 10 2 0.53692E-04 0.00000E+00 0.58626E-04 0.38918E-15 10 3 0.00000E+00 -0.37844E-03 0.14731E-13 -0.27054E-03 10 4 -0.10447E+00 0.00000E+00 -0.10495E+00 -0.17598E-13 10 5 0.00000E+00 0.17426E-03 -0.71193E-14 0.21238E-03 10 6 -0.34840E-04 0.00000E+00 -0.43452E-04 0.89038E-15 10 7 0.00000E+00 -0.29774E-03 0.95838E-14 -0.41550E-03 10 8 -0.12428E+00 0.00000E+00 -0.12484E+00 -0.21203E-13 10 9 0.00000E+00 0.38004E-03 -0.15595E-13 0.35206E-03 10 10 0.65222E-04 0.00000E+00 0.69738E-04 -0.21637E-14 11 -11 0.00000E+00 0.42664E-02 0.13017E-13 0.46735E-02 11 -10 -0.31073E-06 0.00000E+00 -0.11627E-05 0.23035E-14 11 -9 0.00000E+00 0.35730E-03 0.43555E-13 0.19714E-03 11 -8 0.65137E-02 0.00000E+00 0.74437E-02 -0.49388E-13 11 -7 0.00000E+00 -0.55836E-02 -0.99346E-14 -0.65781E-02 11 -6 0.76123E-04 0.00000E+00 0.77560E-04 0.24540E-14 11 -5 0.00000E+00 0.33104E-02 0.35508E-13 0.36232E-02 11 -4 -0.56386E-02 0.00000E+00 -0.65270E-02 -0.19811E-13 11 -3 0.00000E+00 0.52258E-02 0.25291E-13 0.58507E-02 11 -2 -0.33660E-04 0.00000E+00 -0.34561E-04 -0.20084E-14 11 -1 0.00000E+00 0.12436E-02 -0.15062E-13 0.13256E-02 11 0 -0.54939E-02 0.00000E+00 -0.57009E-02 0.53681E-13 11 1 0.00000E+00 0.12436E-02 -0.15271E-13 0.13256E-02 11 2 -0.33660E-04 0.00000E+00 -0.34561E-04 -0.21799E-14 11 3 0.00000E+00 0.52258E-02 0.24896E-13 0.58507E-02 11 4 -0.56386E-02 0.00000E+00 -0.65270E-02 -0.19810E-13 11 5 0.00000E+00 0.33104E-02 0.35634E-13 0.36232E-02 11 6 0.76123E-04 0.00000E+00 0.77560E-04 0.22369E-14 11 7 0.00000E+00 -0.55836E-02 -0.97760E-14 -0.65781E-02 11 8 0.65137E-02 0.00000E+00 0.74437E-02 -0.49389E-13 11 9 0.00000E+00 0.35730E-03 0.43528E-13 0.19714E-03 11 10 -0.31073E-06 0.00000E+00 -0.11627E-05 0.23440E-14 11 11 0.00000E+00 0.42664E-02 0.13180E-13 0.46735E-02 12 -12 -0.12726E+00 0.00000E+00 -0.16119E+00 -0.29127E-13 12 -11 0.00000E+00 0.91295E-03 0.26019E-13 0.87254E-03 12 -10 0.46449E-04 0.00000E+00 0.28694E-04 0.58013E-14 12 -9 0.00000E+00 -0.68378E-03 0.76240E-13 -0.10813E-02 12 -8 0.18000E+00 0.00000E+00 0.28629E+00 0.17180E-12 12 -7 0.00000E+00 0.35856E-02 -0.10222E-12 0.41025E-02 12 -6 0.54691E-04 0.00000E+00 0.45549E-04 0.31268E-14 12 -5 0.00000E+00 0.25464E-02 -0.75986E-13 0.28495E-02 12 -4 -0.19913E+00 0.00000E+00 -0.28025E+00 -0.10686E-12 12 -3 0.00000E+00 0.95290E-03 0.35277E-13 0.84740E-03 12 -2 0.99749E-04 0.00000E+00 0.10784E-03 0.73920E-15 12 -1 0.00000E+00 -0.20891E-02 0.16733E-13 -0.21816E-02 12 0 -0.13150E+00 0.00000E+00 -0.14469E+00 0.29072E-13 12 1 0.00000E+00 -0.20891E-02 0.15174E-13 -0.21816E-02 12 2 0.99749E-04 0.00000E+00 0.10784E-03 -0.24721E-14 12 3 0.00000E+00 0.95290E-03 0.30938E-13 0.84740E-03 12 4 -0.19913E+00 0.00000E+00 -0.28025E+00 -0.10749E-12 12 5 0.00000E+00 0.25464E-02 -0.80418E-13 0.28495E-02 12 6 0.54691E-04 0.00000E+00 0.45549E-04 0.29726E-14 12 7 0.00000E+00 0.35856E-02 -0.96689E-13 0.41025E-02 12 8 0.18000E+00 0.00000E+00 0.28629E+00 0.16993E-12 12 9 0.00000E+00 -0.68378E-03 0.70448E-13 -0.10813E-02 12 10 0.46449E-04 0.00000E+00 0.28694E-04 0.45773E-14 12 11 0.00000E+00 0.91295E-03 0.32487E-13 0.87254E-03 12 12 -0.12726E+00 0.00000E+00 -0.16119E+00 -0.20108E-13 multipole moments for atom type= 2 l m original plane wave 0 0 -0.33225E+00 0.00000E+00 0.66999E+00 -0.26089E-15 1 -1 0.00000E+00 -0.10704E-02 0.13610E-16 -0.78072E-03 1 0 -0.15138E-02 0.00000E+00 -0.11041E-02 -0.12765E-16 1 1 0.00000E+00 -0.10704E-02 0.13618E-16 -0.78072E-03 2 -2 -0.17636E-04 0.00000E+00 -0.15793E-04 -0.10755E-16 2 -1 0.00000E+00 0.94047E-03 -0.38811E-15 0.10963E-02 2 0 0.14400E-04 0.00000E+00 0.12895E-04 0.93197E-17 2 1 0.00000E+00 0.94047E-03 -0.39454E-15 0.10963E-02 2 2 -0.17636E-04 0.00000E+00 -0.15793E-04 -0.11641E-16 3 -3 0.00000E+00 0.14520E-02 -0.11954E-15 0.14281E-02 3 -2 0.33801E-02 0.00000E+00 0.33092E-02 -0.11691E-15 3 -1 0.00000E+00 -0.31508E-02 -0.22983E-15 -0.30796E-02 3 0 0.11053E-02 0.00000E+00 0.10703E-02 -0.36462E-15 3 1 0.00000E+00 -0.31508E-02 -0.23110E-15 -0.30796E-02 3 2 0.33801E-02 0.00000E+00 0.33092E-02 -0.11859E-15 3 3 0.00000E+00 0.14520E-02 -0.12616E-15 0.14281E-02 4 -4 -0.17624E+00 0.00000E+00 -0.17579E+00 0.82862E-15 4 -3 0.00000E+00 -0.18943E-02 0.37626E-15 -0.18752E-02 4 -2 -0.12177E-04 0.00000E+00 -0.12175E-04 -0.74872E-17 4 -1 0.00000E+00 0.71596E-03 -0.20423E-15 0.70875E-03 4 0 -0.29493E+00 0.00000E+00 -0.29416E+00 0.13812E-14 4 1 0.00000E+00 0.71596E-03 -0.88896E-16 0.70875E-03 4 2 -0.12177E-04 0.00000E+00 -0.12175E-04 0.91049E-17 4 3 0.00000E+00 -0.18943E-02 0.39817E-15 -0.18752E-02 4 4 -0.17624E+00 0.00000E+00 -0.17579E+00 0.82512E-15 5 -5 0.00000E+00 0.21125E-03 -0.34263E-15 0.19227E-03 5 -4 -0.37456E-03 0.00000E+00 -0.40848E-03 0.60321E-15 5 -3 0.00000E+00 0.12624E-02 -0.33536E-15 0.13042E-02 5 -2 0.92072E-03 0.00000E+00 0.95012E-03 0.77523E-15 5 -1 0.00000E+00 0.10263E-02 -0.13836E-14 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-0.35834E-14 12 7 0.00000E+00 0.33319E-02 -0.98011E-13 0.38377E-02 12 8 0.18041E+00 0.00000E+00 0.28675E+00 0.12478E-12 12 9 0.00000E+00 -0.52725E-03 0.43446E-13 -0.89840E-03 12 10 0.80320E-05 0.00000E+00 0.74221E-05 -0.42625E-14 12 11 0.00000E+00 0.90438E-03 0.15890E-13 0.88487E-03 12 12 -0.12741E+00 0.00000E+00 -0.16136E+00 -0.61167E-14 multipole moments for atom type= 5 l m original plane wave 0 0 -0.33226E+00 0.00000E+00 0.66998E+00 -0.24967E-15 1 -1 0.00000E+00 -0.25616E-04 0.60623E-16 -0.25069E-04 1 0 -0.36226E-04 0.00000E+00 -0.35453E-04 -0.27244E-16 1 1 0.00000E+00 -0.25616E-04 -0.33218E-16 -0.25069E-04 2 -2 0.21641E-05 0.00000E+00 0.20102E-05 0.46078E-18 2 -1 0.00000E+00 0.90859E-03 -0.34898E-15 0.10683E-02 2 0 -0.17670E-05 0.00000E+00 -0.16413E-05 -0.86734E-19 2 1 0.00000E+00 0.90859E-03 -0.35507E-15 0.10683E-02 2 2 0.21641E-05 0.00000E+00 0.20102E-05 -0.38916E-18 3 -3 0.00000E+00 -0.17568E-03 -0.10076E-15 -0.17144E-03 3 -2 0.79593E-04 0.00000E+00 0.79537E-04 -0.74813E-16 3 -1 0.00000E+00 -0.23676E-03 -0.25182E-15 -0.23340E-03 3 0 0.40145E-03 0.00000E+00 0.39381E-03 -0.34342E-15 3 1 0.00000E+00 -0.23676E-03 -0.14667E-15 -0.23340E-03 3 2 0.79593E-04 0.00000E+00 0.79537E-04 -0.69495E-16 3 3 0.00000E+00 -0.17568E-03 -0.18158E-15 -0.17144E-03 4 -4 -0.17624E+00 0.00000E+00 -0.17579E+00 0.90905E-15 4 -3 0.00000E+00 -0.18869E-02 0.27216E-15 -0.18676E-02 4 -2 0.39161E-05 0.00000E+00 0.37820E-05 0.38412E-17 4 -1 0.00000E+00 0.71317E-03 -0.16657E-15 0.70588E-03 4 0 -0.29490E+00 0.00000E+00 -0.29414E+00 0.15341E-14 4 1 0.00000E+00 0.71317E-03 -0.50843E-16 0.70588E-03 4 2 0.39161E-05 0.00000E+00 0.37820E-05 0.18975E-16 4 3 0.00000E+00 -0.18869E-02 0.30341E-15 -0.18676E-02 4 4 -0.17624E+00 0.00000E+00 -0.17579E+00 0.90620E-15 5 -5 0.00000E+00 -0.38689E-03 -0.18253E-15 -0.38265E-03 5 -4 -0.19696E-03 0.00000E+00 -0.19481E-03 0.33378E-15 5 -3 0.00000E+00 -0.10869E-03 -0.98407E-16 -0.10765E-03 5 -2 -0.73744E-05 0.00000E+00 -0.74811E-05 0.27025E-15 5 -1 0.00000E+00 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0.43628E-15 -0.82394E-03 6 6 -0.18709E-05 0.00000E+00 -0.18687E-05 -0.46941E-16 7 -7 0.00000E+00 0.34273E-03 -0.62071E-15 0.33856E-03 7 -6 -0.37891E-05 0.00000E+00 -0.41649E-05 0.36950E-15 7 -5 0.00000E+00 0.11242E-04 -0.20662E-14 0.10618E-04 7 -4 -0.26571E-03 0.00000E+00 -0.26355E-03 0.27681E-14 7 -3 0.00000E+00 0.18038E-03 -0.87810E-16 0.17814E-03 7 -2 -0.40571E-04 0.00000E+00 -0.40751E-04 0.15596E-14 7 -1 0.00000E+00 0.35469E-03 0.24232E-14 0.35164E-03 7 0 -0.63823E-03 0.00000E+00 -0.63085E-03 -0.60508E-15 7 1 0.00000E+00 0.35469E-03 0.24136E-14 0.35164E-03 7 2 -0.40571E-04 0.00000E+00 -0.40751E-04 0.16491E-14 7 3 0.00000E+00 0.18038E-03 -0.62816E-16 0.17814E-03 7 4 -0.26571E-03 0.00000E+00 -0.26355E-03 0.27196E-14 7 5 0.00000E+00 0.11242E-04 -0.22013E-14 0.10618E-04 7 6 -0.37891E-05 0.00000E+00 -0.41649E-05 0.35713E-15 7 7 0.00000E+00 0.34273E-03 -0.60814E-15 0.33856E-03 8 -8 0.10586E+00 0.00000E+00 0.10629E+00 0.63142E-16 8 -7 0.00000E+00 0.15460E-03 -0.52557E-15 0.16332E-03 8 -6 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-0.43986E-15 9 -5 0.00000E+00 0.72472E-04 -0.62845E-14 0.69116E-04 9 -4 0.31341E-03 0.00000E+00 0.31670E-03 -0.33920E-14 9 -3 0.00000E+00 0.13798E-03 -0.27291E-14 0.13120E-03 9 -2 -0.11204E-04 0.00000E+00 -0.11930E-04 -0.26412E-14 9 -1 0.00000E+00 0.38880E-03 -0.15723E-14 0.38833E-03 9 0 0.68689E-03 0.00000E+00 0.67327E-03 0.17829E-13 9 1 0.00000E+00 0.38880E-03 -0.17772E-14 0.38833E-03 9 2 -0.11204E-04 0.00000E+00 -0.11930E-04 -0.26906E-14 9 3 0.00000E+00 0.13798E-03 -0.29131E-14 0.13120E-03 9 4 0.31341E-03 0.00000E+00 0.31670E-03 -0.32899E-14 9 5 0.00000E+00 0.72472E-04 -0.63042E-14 0.69116E-04 9 6 0.62412E-04 0.00000E+00 0.62784E-04 -0.33583E-15 9 7 0.00000E+00 0.27022E-04 -0.76048E-14 0.20120E-04 9 8 0.85333E-04 0.00000E+00 0.89573E-04 0.65803E-15 9 9 0.00000E+00 0.41139E-03 -0.82541E-14 0.40726E-03 10 -10 0.65193E-05 0.00000E+00 0.71647E-05 0.21246E-14 10 -9 0.00000E+00 0.39232E-03 -0.41107E-14 0.36515E-03 10 -8 -0.12434E+00 0.00000E+00 -0.12491E+00 -0.18360E-14 10 -7 0.00000E+00 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-0.82569E-03 0.23052E-13 -0.82657E-03 11 -10 0.10574E-04 0.00000E+00 0.10002E-04 0.19467E-14 11 -9 0.00000E+00 -0.54212E-03 0.56416E-13 -0.53635E-03 11 -8 0.13230E-03 0.00000E+00 0.13419E-03 -0.73246E-13 11 -7 0.00000E+00 -0.63021E-03 -0.19181E-13 -0.62723E-03 11 -6 -0.22498E-04 0.00000E+00 -0.22956E-04 0.93510E-15 11 -5 0.00000E+00 -0.48147E-03 0.52390E-13 -0.47829E-03 11 -4 0.12924E-04 0.00000E+00 0.19047E-04 -0.18138E-13 11 -3 0.00000E+00 -0.45096E-03 0.42321E-13 -0.45056E-03 11 -2 0.39887E-04 0.00000E+00 0.39261E-04 -0.28906E-15 11 -1 0.00000E+00 -0.55347E-03 -0.18532E-13 -0.55510E-03 11 0 0.20467E-02 0.00000E+00 0.20414E-02 0.79808E-13 11 1 0.00000E+00 -0.55347E-03 -0.18431E-13 -0.55510E-03 11 2 0.39887E-04 0.00000E+00 0.39261E-04 -0.12978E-14 11 3 0.00000E+00 -0.45096E-03 0.42136E-13 -0.45056E-03 11 4 0.12924E-04 0.00000E+00 0.19047E-04 -0.18358E-13 11 5 0.00000E+00 -0.48147E-03 0.52068E-13 -0.47829E-03 11 6 -0.22498E-04 0.00000E+00 -0.22956E-04 0.22038E-15 11 7 0.00000E+00 -0.63021E-03 -0.18206E-13 -0.62723E-03 11 8 0.13230E-03 0.00000E+00 0.13419E-03 -0.73161E-13 11 9 0.00000E+00 -0.54212E-03 0.55734E-13 -0.53635E-03 11 10 0.10574E-04 0.00000E+00 0.10002E-04 0.10879E-14 11 11 0.00000E+00 -0.82569E-03 0.23210E-13 -0.82657E-03 12 -12 -0.12739E+00 0.00000E+00 -0.16133E+00 -0.13316E-13 12 -11 0.00000E+00 0.89943E-03 0.16229E-13 0.88049E-03 12 -10 0.20231E-04 0.00000E+00 0.20574E-04 -0.11945E-14 12 -9 0.00000E+00 -0.52177E-03 0.68048E-13 -0.89331E-03 12 -8 0.18046E+00 0.00000E+00 0.28680E+00 0.10871E-12 12 -7 0.00000E+00 0.33535E-02 -0.96724E-13 0.38695E-02 12 -6 0.16892E-04 0.00000E+00 0.17018E-04 -0.78957E-15 12 -5 0.00000E+00 0.24250E-02 -0.67449E-13 0.27274E-02 12 -4 -0.19951E+00 0.00000E+00 -0.28068E+00 -0.57680E-13 12 -3 0.00000E+00 0.97226E-03 0.26350E-13 0.89200E-03 12 -2 0.16218E-04 0.00000E+00 0.15862E-04 0.25974E-14 12 -1 0.00000E+00 -0.20322E-02 0.19789E-13 -0.21434E-02 12 0 -0.13164E+00 0.00000E+00 -0.14482E+00 0.26383E-13 12 1 0.00000E+00 -0.20322E-02 0.17982E-13 -0.21434E-02 12 2 0.16218E-04 0.00000E+00 0.15862E-04 -0.52332E-15 12 3 0.00000E+00 0.97226E-03 0.21789E-13 0.89200E-03 12 4 -0.19951E+00 0.00000E+00 -0.28068E+00 -0.58234E-13 12 5 0.00000E+00 0.24250E-02 -0.72088E-13 0.27274E-02 12 6 0.16892E-04 0.00000E+00 0.17018E-04 -0.11195E-14 12 7 0.00000E+00 0.33535E-02 -0.90948E-13 0.38695E-02 12 8 0.18046E+00 0.00000E+00 0.28680E+00 0.10685E-12 12 9 0.00000E+00 -0.52177E-03 0.62331E-13 -0.89331E-03 12 10 0.20231E-04 0.00000E+00 0.20574E-04 -0.25772E-14 12 11 0.00000E+00 0.89943E-03 0.22501E-13 0.88049E-03 12 12 -0.12739E+00 0.00000E+00 -0.16133E+00 -0.42416E-14 integral of pseudo charge density inside the slab= 0.000000 0.000000 coulomb potential in the interstitial region: density-coulomb potential integrals interstitial : 2.7826213609E+00 muffin tin spheres : -2.7833005285E+03 total density-coulomb potenti -2780.5179071525 density-effective potential integrals for spin 1 interstitial : -4.2314470263E-01 muffin tin spheres : -2.9671110385E+03 total density-effective poten -2.9675341832E+03 charge density-energy density integrals interstitial : -2.4596552454E+00 muffin tin spheres : -1.3914043453E+02 total charge density-energy d -1.4160008978E+02 Updated energy parameters for spin: 1 Atom 1 3s branch from -3.50 to 0.93 htr. ; e_l = 0.0792 Atom 1 3p branch from -2.11 to 1.33 htr. ; e_l = 0.2425 Atom 1 3d branch from -9.99 to 1.70 htr. ; e_l = 0.4257 Atom 1 4f branch from -9.99 to 3.26 htr. ; e_l = 0.5954 Atom 2 3s branch from -3.50 to 0.93 htr. ; e_l = 0.0792 Atom 2 3p branch from -2.11 to 1.33 htr. ; e_l = 0.2425 Atom 2 3d branch from -9.99 to 1.70 htr. ; e_l = 0.4257 Atom 2 4f branch from -9.99 to 3.26 htr. ; e_l = 0.5954 Atom 3 3s branch from -3.50 to 0.93 htr. ; e_l = 0.0792 Atom 3 3p branch from -2.11 to 1.33 htr. ; e_l = 0.2425 Atom 3 3d branch from -9.99 to 1.70 htr. ; e_l = 0.4257 Atom 3 4f branch from -9.99 to 3.26 htr. ; e_l = 0.5954 Atom 4 3s branch from -3.50 to 0.93 htr. ; e_l = 0.0792 Atom 4 3p branch from -2.11 to 1.33 htr. ; e_l = 0.2425 Atom 4 3d branch from -9.99 to 1.70 htr. ; e_l = 0.4257 Atom 4 4f branch from -9.99 to 3.26 htr. ; e_l = 0.5954 Atom 5 3s branch from -3.50 to 0.93 htr. ; e_l = 0.0792 Atom 5 3p branch from -2.11 to 1.33 htr. ; e_l = 0.2425 Atom 5 3d branch from -9.99 to 1.70 htr. ; e_l = 0.4257 Atom 5 4f branch from -9.99 to 3.26 htr. ; e_l = 0.5954 basis set size: jsp ikpt nv LOs overall 1 1 966 0 966 1 2 978 0 978 1 3 972 0 972 1 4 972 0 972 1 5 978 0 978 1 6 960 0 960 1 7 971 0 971 1 8 974 0 974 1 9 972 0 972 1 10 971 0 971 1 11 974 0 974 1 12 974 0 974 1 13 972 0 972 1 14 974 0 974 1 15 960 0 960 1 16 953 0 953 1 17 960 0 960 1 18 974 0 974 1 19 971 0 971 1 20 960 0 960 fermi energy and band-weighting factors: at 0.37500 0.37500 0.37500 k-weight: 0.031250 19 eigenvalues : -0.087388 -0.026147 0.093987 0.094069 0.094152 0.113315 0.113396 0.113476 0.211897 0.211984 0.212070 0.306565 0.306672 0.306777 0.327699 0.354218 0.354290 0.354358 0.485592 at 0.12500 0.37500 0.37500 k-weight: 0.031250 19 eigenvalues : -0.087386 0.014272 0.034273 0.054370 0.054371 0.094157 0.188112 0.188114 0.211527 0.250283 0.250285 0.278974 0.278975 0.288866 0.304625 0.304625 0.397207 0.397209 0.428628 at 0.12500 0.50000 0.50000 k-weight: 0.031250 19 eigenvalues : -0.056672 -0.016025 0.004200 0.044369 0.044369 0.084233 0.216843 0.216845 0.255347 0.255349 0.274817 0.308310 0.308315 0.313088 0.313091 0.351246 0.351929 0.351933 0.368251 at 0.62500 0.37500 0.37500 k-weight: 0.031250 19 eigenvalues : -0.056676 -0.036300 0.004186 0.064253 0.064254 0.162295 0.162295 0.182178 0.201941 0.201941 0.217405 0.310354 0.332021 0.332021 0.355077 0.393149 0.400442 0.400447 0.422813 at 0.37500 0.12500 0.37500 k-weight: 0.062500 19 eigenvalues : -0.087386 0.014275 0.034268 0.054313 0.054431 0.094155 0.188061 0.188162 0.211533 0.250219 0.250350 0.278905 0.279042 0.288871 0.304591 0.304653 0.397160 0.397256 0.428628 at 0.12500 0.12500 0.37500 k-weight: 0.062500 19 eigenvalues : -0.097667 0.004200 0.044375 0.103471 0.103586 0.123579 0.123694 0.163339 0.163457 0.178480 0.241124 0.269161 0.279798 0.299308 0.342773 0.342926 0.370590 0.370738 0.459029 at 0.12500 0.25000 0.50000 k-weight: 0.062500 19 eigenvalues : -0.077128 -0.016013 0.024316 0.044285 0.103968 0.123243 0.143237 0.182470 0.197632 0.221211 0.239915 0.291176 0.298336 0.312650 0.336692 0.362235 0.388530 0.407574 0.420449 at 0.62500 0.25000 0.50000 k-weight: 0.062500 19 eigenvalues : -0.046480 -0.026145 -0.005909 0.014261 0.094068 0.133529 0.152663 0.191474 0.226997 0.246063 0.265164 0.284364 0.319720 0.339342 0.356612 0.360682 0.377370 0.394787 0.398707 at 0.37500 0.00000 0.50000 k-weight: 0.062500 19 eigenvalues : -0.056672 -0.016024 0.004200 0.044311 0.044429 0.084231 0.216795 0.216898 0.255281 0.255396 0.274820 0.308285 0.308356 0.313006 0.313174 0.351232 0.351892 0.351979 0.368256 at 0.12500 -0.12500 0.37500 k-weight: 0.062500 19 eigenvalues : -0.077128 -0.016013 0.024314 0.044287 0.103967 0.123244 0.143242 0.182463 0.197626 0.221210 0.239918 0.291184 0.298338 0.312651 0.336690 0.362222 0.388532 0.407585 0.420445 at 0.12500 0.00000 0.50000 k-weight: 0.062500 19 eigenvalues : -0.066891 -0.046478 0.054277 0.074155 0.074272 0.133006 0.133120 0.152544 0.192638 0.249951 0.250078 0.269340 0.269473 0.326299 0.372912 0.373022 0.384217 0.392158 0.440298 at 0.37500 0.12500 0.62500 k-weight: 0.062500 19 eigenvalues : -0.046478 -0.026149 -0.005906 0.014262 0.094067 0.133530 0.152664 0.191471 0.226997 0.246059 0.265162 0.284363 0.319728 0.339343 0.356605 0.360681 0.377372 0.394796 0.398708 at 0.37500 0.37500 0.62500 k-weight: 0.062500 19 eigenvalues : -0.056675 -0.036301 0.004185 0.064196 0.064313 0.162239 0.162353 0.182171 0.201879 0.201996 0.217414 0.310358 0.331937 0.332109 0.355077 0.393149 0.400394 0.400500 0.422743 at 0.12500 0.37500 0.62500 k-weight: 0.062500 19 eigenvalues : -0.046477 -0.026147 -0.005912 0.014264 0.094069 0.133528 0.152666 0.191471 0.226994 0.246063 0.265158 0.284362 0.319731 0.339349 0.356606 0.360680 0.377364 0.394784 0.398720 at 0.37500 0.25000 0.25000 k-weight: 0.031250 19 eigenvalues : -0.097668 0.004200 0.044375 0.103526 0.103528 0.123634 0.123635 0.163402 0.163402 0.178477 0.241127 0.269176 0.279797 0.299291 0.342860 0.342861 0.370653 0.370653 0.459041 at 0.12500 0.12500 0.12500 k-weight: 0.031250 19 eigenvalues : -0.118293 0.064376 0.103959 0.104040 0.104123 0.143732 0.143820 0.143898 0.159121 0.159190 0.159264 0.182970 0.250478 0.250551 0.250626 0.423997 0.424104 0.424210 0.489216 at 0.12500 0.25000 0.25000 k-weight: 0.031250 19 eigenvalues : -0.107969 0.034372 0.074316 0.074317 0.093645 0.113890 0.153574 0.168840 0.168843 0.192634 0.192637 0.231557 0.260304 0.260304 0.333927 0.360626 0.360628 0.433616 0.449730 at 0.37500 0.50000 0.50000 k-weight: 0.031250 19 eigenvalues : -0.066893 -0.046476 0.054278 0.074211 0.074212 0.133063 0.133063 0.152540 0.192641 0.250019 0.250020 0.269409 0.269409 0.326303 0.372963 0.372963 0.384211 0.392156 0.440299 at 0.37500 0.25000 0.50000 k-weight: 0.062500 19 eigenvalues : -0.077129 -0.016012 0.024315 0.044286 0.103966 0.123242 0.143238 0.182470 0.197625 0.221213 0.239928 0.291170 0.298339 0.312659 0.336690 0.362217 0.388538 0.407582 0.420445 at 0.12500 0.00000 0.25000 k-weight: 0.062500 19 eigenvalues : -0.107969 0.034372 0.074257 0.074374 0.093650 0.113886 0.153573 0.168795 0.168896 0.192571 0.192693 0.231557 0.260248 0.260357 0.333926 0.360579 0.360681 0.433618 0.449682 FERMIE: first approx. to ef (T=0) : 0.284362 htr (energy of the highest occ. eigenvalue) number of occ. states (T=0) : 243 first approx. to seigv (T=0) : 2.960728 htr sum of weights of occ. states : 12.031250 sum of semicore eigenvalues : 0.000000 htr sum of semicore charge : 0.000000 e FERHIS: Fermi-Energy by histogram: bandgap : 0.000001 htr charge neutrality (T=0) : 0.062500 (zero if the highest occ. eigenvalue is "entirely" occupied) EF_NEWTON: Adjust Fermi-Energy by Newton-Method. Number of iterations needed : 5 The error in the weight is : 0.81601E-14 The error in ef is : -0.21825E-15 htr --> new fermi energy : 0.282992 htr valence charge : 24.000000 e actual charge blw ef-8kt : 23.375000 e actual charge blw ef+8kt : 24.000000 e number of occ. states : 250 sum of the valence weights : 12.000000 entropy : 0.257920 *kb htr/K = 0.00000 htr/K sum of val. single particle energies: 2.9430275011 htr valence density: spin= 1 wavefunction parameters for atom type 1: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.07917 3.7080513E-01 -1.8131042E-01 2 -3.5047736E-01 -6.9162491E-01 2 2.1610037E-01 3.2000326E-01 1 0.24248 -4.3432487E-01 8.8825782E-02 1 2.9194461E-01 6.7709663E-01 2 1.5126536E-01 3.2001211E-01 2 0.42569 5.0608075E-01 7.5220201E-02 0 -2.5109831E-01 -6.6965358E-01 1 1.1758126E-01 3.2001112E-01 3 0.59536 6.5506774E-01 4.5151392E-01 0 -1.3505301E-01 -5.8160062E-01 1 2.5533088E-02 3.2000949E-01 4 0.59536 7.6978322E-01 9.3981930E-01 0 -9.0530868E-02 -5.2623462E-01 1 9.4342271E-03 3.2000392E-01 5 0.59536 8.6089128E-01 1.4590659E+00 0 -6.7622321E-02 -4.8631288E-01 1 4.5182834E-03 3.1999709E-01 6 0.59536 9.3961958E-01 2.0139851E+00 0 -5.3473781E-02 -4.5516753E-01 1 2.4861011E-03 3.1998892E-01 7 0.59536 1.0103578E+00 2.6048193E+00 0 -4.3854360E-02 -4.2976072E-01 1 1.4962935E-03 3.1997939E-01 8 0.59536 1.0753474E+00 3.2306636E+00 0 -3.6903756E-02 -4.0841883E-01 1 9.6006578E-04 3.1996850E-01 9 0.59536 1.1359179E+00 3.8903062E+00 0 -3.1662409E-02 -3.9010978E-01 1 6.4661070E-04 3.1995623E-01 10 0.59536 1.1929374E+00 4.5824935E+00 0 -2.7581700E-02 -3.7414834E-01 1 4.5249123E-04 3.1994258E-01 11 0.59536 1.2470119E+00 5.3060210E+00 0 -2.4324382E-02 -3.6005538E-01 1 3.2666345E-04 3.1992767E-01 12 0.59536 1.2985859E+00 6.0597629E+00 0 -2.1671360E-02 -3.4748154E-01 1 2.4201213E-04 3.1991134E-01 wavefunction parameters for atom type 2: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.07917 3.7080460E-01 -1.8131099E-01 2 -3.5047791E-01 -6.9162509E-01 2 2.1610107E-01 3.2000326E-01 1 0.24248 -4.3432434E-01 8.8826549E-02 1 2.9194512E-01 6.7709683E-01 2 1.5126591E-01 3.2001211E-01 2 0.42570 5.0608026E-01 7.5219358E-02 0 -2.5109880E-01 -6.6965388E-01 1 1.1758177E-01 3.2001112E-01 3 0.59536 6.5506755E-01 4.5151337E-01 0 -1.3505311E-01 -5.8160075E-01 1 2.5533137E-02 3.2000949E-01 4 0.59536 7.6978312E-01 9.3981890E-01 0 -9.0530905E-02 -5.2623469E-01 1 9.4342370E-03 3.2000392E-01 5 0.59536 8.6089121E-01 1.4590656E+00 0 -6.7622338E-02 -4.8631292E-01 1 4.5182864E-03 3.1999709E-01 6 0.59536 9.3961953E-01 2.0139849E+00 0 -5.3473790E-02 -4.5516756E-01 1 2.4861022E-03 3.1998892E-01 7 0.59536 1.0103577E+00 2.6048191E+00 0 -4.3854365E-02 -4.2976074E-01 1 1.4962940E-03 3.1997939E-01 8 0.59536 1.0753474E+00 3.2306634E+00 0 -3.6903760E-02 -4.0841884E-01 1 9.6006601E-04 3.1996850E-01 9 0.59536 1.1359179E+00 3.8903060E+00 0 -3.1662411E-02 -3.9010979E-01 1 6.4661082E-04 3.1995623E-01 10 0.59536 1.1929374E+00 4.5824934E+00 0 -2.7581702E-02 -3.7414834E-01 1 4.5249130E-04 3.1994258E-01 11 0.59536 1.2470119E+00 5.3060209E+00 0 -2.4324383E-02 -3.6005539E-01 1 3.2666349E-04 3.1992767E-01 12 0.59536 1.2985859E+00 6.0597628E+00 0 -2.1671361E-02 -3.4748154E-01 1 2.4201215E-04 3.1991134E-01 wavefunction parameters for atom type 3: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.07918 3.7080380E-01 -1.8131189E-01 2 -3.5047871E-01 -6.9162533E-01 2 2.1610208E-01 3.2000326E-01 1 0.24248 -4.3432355E-01 8.8827727E-02 1 2.9194587E-01 6.7709712E-01 2 1.5126670E-01 3.2001211E-01 2 0.42570 5.0607952E-01 7.5218039E-02 0 -2.5109952E-01 -6.6965431E-01 1 1.1758252E-01 3.2001112E-01 3 0.59537 6.5506724E-01 4.5151246E-01 0 -1.3505327E-01 -5.8160095E-01 1 2.5533210E-02 3.2000949E-01 4 0.59537 7.6978295E-01 9.3981824E-01 0 -9.0530964E-02 -5.2623480E-01 1 9.4342524E-03 3.2000392E-01 5 0.59537 8.6089111E-01 1.4590651E+00 0 -6.7622365E-02 -4.8631299E-01 1 4.5182911E-03 3.1999709E-01 6 0.59537 9.3961946E-01 2.0139845E+00 0 -5.3473804E-02 -4.5516760E-01 1 2.4861040E-03 3.1998892E-01 7 0.59537 1.0103577E+00 2.6048187E+00 0 -4.3854374E-02 -4.2976077E-01 1 1.4962948E-03 3.1997939E-01 8 0.59537 1.0753473E+00 3.2306631E+00 0 -3.6903765E-02 -4.0841886E-01 1 9.6006639E-04 3.1996850E-01 9 0.59537 1.1359179E+00 3.8903058E+00 0 -3.1662414E-02 -3.9010981E-01 1 6.4661102E-04 3.1995623E-01 10 0.59537 1.1929374E+00 4.5824931E+00 0 -2.7581704E-02 -3.7414835E-01 1 4.5249141E-04 3.1994258E-01 11 0.59537 1.2470119E+00 5.3060207E+00 0 -2.4324385E-02 -3.6005540E-01 1 3.2666355E-04 3.1992767E-01 12 0.59537 1.2985859E+00 6.0597626E+00 0 -2.1671362E-02 -3.4748155E-01 1 2.4201219E-04 3.1991134E-01 wavefunction parameters for atom type 4: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.07918 3.7080357E-01 -1.8131216E-01 2 -3.5047895E-01 -6.9162541E-01 2 2.1610238E-01 3.2000326E-01 1 0.24249 -4.3432332E-01 8.8828083E-02 1 2.9194609E-01 6.7709721E-01 2 1.5126694E-01 3.2001211E-01 2 0.42570 5.0607930E-01 7.5217641E-02 0 -2.5109974E-01 -6.6965444E-01 1 1.1758275E-01 3.2001112E-01 3 0.59537 6.5506714E-01 4.5151219E-01 0 -1.3505332E-01 -5.8160101E-01 1 2.5533233E-02 3.2000949E-01 4 0.59537 7.6978290E-01 9.3981804E-01 0 -9.0530982E-02 -5.2623483E-01 1 9.4342570E-03 3.2000392E-01 5 0.59537 8.6089107E-01 1.4590649E+00 0 -6.7622374E-02 -4.8631301E-01 1 4.5182925E-03 3.1999709E-01 6 0.59537 9.3961944E-01 2.0139843E+00 0 -5.3473809E-02 -4.5516761E-01 1 2.4861046E-03 3.1998892E-01 7 0.59537 1.0103576E+00 2.6048186E+00 0 -4.3854376E-02 -4.2976078E-01 1 1.4962950E-03 3.1997939E-01 8 0.59537 1.0753473E+00 3.2306630E+00 0 -3.6903767E-02 -4.0841887E-01 1 9.6006650E-04 3.1996850E-01 9 0.59537 1.1359179E+00 3.8903057E+00 0 -3.1662415E-02 -3.9010981E-01 1 6.4661108E-04 3.1995623E-01 10 0.59537 1.1929374E+00 4.5824931E+00 0 -2.7581705E-02 -3.7414836E-01 1 4.5249144E-04 3.1994258E-01 11 0.59537 1.2470119E+00 5.3060206E+00 0 -2.4324385E-02 -3.6005540E-01 1 3.2666357E-04 3.1992767E-01 12 0.59537 1.2985859E+00 6.0597626E+00 0 -2.1671362E-02 -3.4748155E-01 1 2.4201220E-04 3.1991134E-01 wavefunction parameters for atom type 5: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.07918 3.7080372E-01 -1.8131197E-01 2 -3.5047880E-01 -6.9162536E-01 2 2.1610219E-01 3.2000326E-01 1 0.24248 -4.3432348E-01 8.8827838E-02 1 2.9194594E-01 6.7709715E-01 2 1.5126678E-01 3.2001211E-01 2 0.42570 5.0607945E-01 7.5217918E-02 0 -2.5109960E-01 -6.6965436E-01 1 1.1758260E-01 3.2001112E-01 3 0.59537 6.5506721E-01 4.5151239E-01 0 -1.3505329E-01 -5.8160097E-01 1 2.5533218E-02 3.2000949E-01 4 0.59537 7.6978293E-01 9.3981819E-01 0 -9.0530970E-02 -5.2623481E-01 1 9.4342538E-03 3.2000392E-01 5 0.59537 8.6089110E-01 1.4590651E+00 0 -6.7622368E-02 -4.8631300E-01 1 4.5182915E-03 3.1999709E-01 6 0.59537 9.3961945E-01 2.0139844E+00 0 -5.3473806E-02 -4.5516760E-01 1 2.4861042E-03 3.1998892E-01 7 0.59537 1.0103577E+00 2.6048187E+00 0 -4.3854374E-02 -4.2976077E-01 1 1.4962948E-03 3.1997939E-01 8 0.59537 1.0753473E+00 3.2306631E+00 0 -3.6903765E-02 -4.0841886E-01 1 9.6006642E-04 3.1996850E-01 9 0.59537 1.1359179E+00 3.8903058E+00 0 -3.1662415E-02 -3.9010981E-01 1 6.4661103E-04 3.1995623E-01 10 0.59537 1.1929374E+00 4.5824931E+00 0 -2.7581704E-02 -3.7414835E-01 1 4.5249141E-04 3.1994258E-01 11 0.59537 1.2470119E+00 5.3060206E+00 0 -2.4324385E-02 -3.6005540E-01 1 3.2666356E-04 3.1992767E-01 12 0.59537 1.2985859E+00 6.0597626E+00 0 -2.1671362E-02 -3.4748155E-01 1 2.4201219E-04 3.1991134E-01 l-like charge atom s p d f total --> 1 0.82541 0.82012 0.16630 0.01108 1.82379 --> 2 0.82541 0.82010 0.16630 0.01108 1.82377 --> 3 0.82540 0.82008 0.16629 0.01108 1.82374 --> 4 0.82540 0.82007 0.16629 0.01108 1.82373 --> 5 0.82540 0.82007 0.16629 0.01108 1.82373 FORCES: EQUATION A8 FOR ATOM TYPE 1 FX_A8= 0.000000 0.000000 FY_A8= -0.000882 0.000000 FZ_A8= -0.000882 0.000000 FORCES: EQUATION A8 FOR ATOM TYPE 2 FX_A8= 0.000000 0.000000 FY_A8= 0.000553 0.000000 FZ_A8= 0.000553 0.000000 FORCES: EQUATION A8 FOR ATOM TYPE 3 FX_A8= 0.000304 0.000000 FY_A8= -0.000046 0.000000 FZ_A8= 0.000247 0.000000 FORCES: EQUATION A8 FOR ATOM TYPE 4 FX_A8= 0.000000 0.000000 FY_A8= -0.000066 0.000000 FZ_A8= -0.000066 0.000000 FORCES: EQUATION A8 FOR ATOM TYPE 5 FX_A8= 0.000000 0.000000 FY_A8= -0.000009 0.000000 FZ_A8= -0.000009 0.000000 FORCES: EQUATION A12 FOR ATOM TYPE 1 FX_A12= 0.000000 0.000000 FY_A12= 0.001684 0.000000 FZ_A12= 0.001684 0.000000 FORCES: EQUATION A12 FOR ATOM TYPE 2 FX_A12= 0.000000 0.000000 FY_A12= -0.000999 0.000000 FZ_A12= -0.000999 0.000000 FORCES: EQUATION A12 FOR ATOM TYPE 3 FX_A12= -0.000542 0.000000 FY_A12= 0.000071 0.000000 FZ_A12= -0.000455 0.000000 FORCES: EQUATION A12 FOR ATOM TYPE 4 FX_A12= 0.000000 0.000000 FY_A12= 0.000085 0.000000 FZ_A12= 0.000085 0.000000 FORCES: EQUATION A12 FOR ATOM TYPE 5 FX_A12= 0.000000 0.000000 FY_A12= -0.000002 0.000000 FZ_A12= -0.000002 0.000000 FORCES: EQUATION A21 FOR ATOM TYPE 1 FX_A21= 0.000000 0.000000 FY_A21= -0.000750 0.000000 FZ_A21= -0.000750 0.000000 FORCES: EQUATION A21 FOR ATOM TYPE 2 FX_A21= 0.000000 0.000000 FY_A21= 0.000414 0.000000 FZ_A21= 0.000414 0.000000 FORCES: EQUATION A21 FOR ATOM TYPE 3 FX_A21= 0.000219 0.000000 FY_A21= -0.000023 0.000000 FZ_A21= 0.000193 0.000000 FORCES: EQUATION A21 FOR ATOM TYPE 4 FX_A21= 0.000000 0.000000 FY_A21= -0.000017 0.000000 FZ_A21= -0.000017 0.000000 FORCES: EQUATION A21 FOR ATOM TYPE 5 FX_A21= 0.000000 0.000000 FY_A21= 0.000013 0.000000 FZ_A21= 0.000013 0.000000 total charge for spin 1= 24.000000 interst. charge = 9.410047 mt charge= 1.823790 1.823766 1.823735 1.823726 mt charge= 1.823731 total charge = 24.000000 z= 13. r(1)= 0.237552E-04 dx= 0.014000 m.t.index= 827 n l j energy weight 1. 0. 0.5 -54.8118 2.0000 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 atom type 1 (spin 1) kinetic energy= 0.239028865966E+03 sum of the eigenvalues= -0.129193450604E+03 0.00159165 electrons lost from core. z= 13. r(1)= 0.237552E-04 dx= 0.014000 m.t.index= 827 n l j energy weight 1. 0. 0.5 -54.8118 2.0000 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 atom type 2 (spin 1) kinetic energy= 0.239028880915E+03 sum of the eigenvalues= -0.129193461967E+03 0.00159164 electrons lost from core. z= 13. r(1)= 0.237552E-04 dx= 0.014000 m.t.index= 827 n l j energy weight 1. 0. 0.5 -54.8118 2.0000 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 atom type 3 (spin 1) kinetic energy= 0.239028895692E+03 sum of the eigenvalues= -0.129193473852E+03 0.00159163 electrons lost from core. z= 13. r(1)= 0.237552E-04 dx= 0.014000 m.t.index= 827 n l j energy weight 1. 0. 0.5 -54.8118 2.0000 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 atom type 4 (spin 1) kinetic energy= 0.239028900208E+03 sum of the eigenvalues= -0.129193475630E+03 0.00159163 electrons lost from core. z= 13. r(1)= 0.237552E-04 dx= 0.014000 m.t.index= 827 n l j energy weight 1. 0. 0.5 -54.8118 2.0000 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 atom type 5 (spin 1) kinetic energy= 0.239028898073E+03 sum of the eigenvalues= -0.129193472522E+03 0.00159163 electrons lost from core. total charge for spin 1= 104.000000 interst. charge = 9.422407 mt charge= 11.822245 11.822221 11.822190 11.822181 mt charge= 11.822186 total charge = 104.000000 zc= 104.000000 qfix= 1.000000 t o t a l e n e r g y sum of eigenvalues = -1030.6047286289 density-coulomb potential int -2780.5179071525 density-effective potential i -2967.5341832472 charge density-ex.-corr.energ -141.6000897784 FORCES: EQUATION A3 FOR ATOM TYPE 1 FX_A3= 0.000000 0.000000 FY_A3= 0.001497 0.000000 FZ_A3= 0.001497 0.000000 FORCES: EQUATION A3 FOR ATOM TYPE 2 FX_A3= 0.000000 0.000000 FY_A3= -0.000284 0.000000 FZ_A3= -0.000284 0.000000 FORCES: EQUATION A3 FOR ATOM TYPE 3 FX_A3= -0.000020 0.000000 FY_A3= -0.000236 0.000000 FZ_A3= -0.000254 0.000000 FORCES: EQUATION A3 FOR ATOM TYPE 4 FX_A3= 0.000000 0.000000 FY_A3= -0.000085 0.000000 FZ_A3= -0.000085 0.000000 FORCES: EQUATION A3 FOR ATOM TYPE 5 FX_A3= 0.000000 0.000000 FY_A3= -0.000149 0.000000 FZ_A3= -0.000149 0.000000 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE 1 FX_IS= 0.000000 0.000000 FY_IS= 0.000003 0.000000 FZ_IS= 0.000003 0.000000 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE 1 FX_MT= 0.000000 0.000000 FY_MT= 0.000000 0.000000 FZ_MT= 0.000001 0.000000 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE 2 FX_IS= 0.000000 0.000000 FY_IS= -0.000002 0.000000 FZ_IS= -0.000002 0.000000 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE 2 FX_MT= 0.000000 0.000000 FY_MT= 0.000000 0.000000 FZ_MT= 0.000000 0.000000 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE 3 FX_IS= -0.000001 0.000000 FY_IS= 0.000000 0.000000 FZ_IS= -0.000001 0.000000 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE 3 FX_MT= 0.000000 0.000000 FY_MT= 0.000000 0.000000 FZ_MT= 0.000000 0.000000 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE 4 FX_IS= 0.000000 0.000000 FY_IS= 0.000000 0.000000 FZ_IS= 0.000000 0.000000 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE 4 FX_MT= 0.000000 0.000000 FY_MT= 0.000016 0.000000 FZ_MT= -0.000001 0.000000 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE 5 FX_IS= 0.000000 0.000000 FY_IS= 0.000000 0.000000 FZ_IS= 0.000000 0.000000 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE 5 FX_MT= 0.000000 0.000000 FY_MT= 0.000015 0.000000 FZ_MT= 0.000000 0.000000 FORCES: EQUATION A4 FOR ATOM TYPE 1 FX_A4= 0.000000 0.000000 FY_A4= -0.002106 0.000000 FZ_A4= -0.002106 0.000000 FORCES: EQUATION A4 FOR ATOM TYPE 2 FX_A4= 0.000000 0.000000 FY_A4= 0.000645 0.000000 FZ_A4= 0.000645 0.000000 FORCES: EQUATION A4 FOR ATOM TYPE 3 FX_A4= 0.000218 0.000000 FY_A4= 0.000195 0.000000 FZ_A4= 0.000418 0.000000 FORCES: EQUATION A4 FOR ATOM TYPE 4 FX_A4= 0.000000 0.000000 FY_A4= 0.000067 0.000000 FZ_A4= 0.000067 0.000000 FORCES: EQUATION A4 FOR ATOM TYPE 5 FX_A4= 0.000000 0.000000 FY_A4= 0.000166 0.000000 FZ_A4= 0.000166 0.000000 el.-nucl. inter. diff. m.t. 287.8388099487 Madelung term for atom type: -4.7191523684 el.-nucl. inter. diff. m.t. 287.8387214009 Madelung term for atom type: -4.7192299587 el.-nucl. inter. diff. m.t. 1151.3544330980 Madelung term for atom type: -18.8773258600 el.-nucl. inter. diff. m.t. 287.8385745203 Madelung term for atom type: -4.7193630647 el.-nucl. inter. diff. m.t. 287.8385932194 Madelung term for atom type: -4.7193467821 ----> total energy= -1935.3931389578 htr ----> (input%tkb*entropy) TS= 0.0002579199 htr ----> free energy= -1935.3933968777 htr extrapolation for T->0 ----> total electron energy= -1935.3932679177 htr FORCES: SURFACE CORRECTION FOR ATOM TYPE 1 FX_SF= 0.000000 0.000000 FY_SF= -0.000001 0.000000 FZ_SF= -0.000001 0.000000 FORCES: SURFACE CORRECTION FOR ATOM TYPE 2 FX_SF= 0.000000 0.000000 FY_SF= 0.000000 0.000000 FZ_SF= 0.000000 0.000000 FORCES: SURFACE CORRECTION FOR ATOM TYPE 3 FX_SF= 0.000000 0.000000 FY_SF= 0.000000 0.000000 FZ_SF= 0.000000 0.000000 FORCES: SURFACE CORRECTION FOR ATOM TYPE 4 FX_SF= 0.000000 0.000000 FY_SF= 0.000000 0.000000 FZ_SF= 0.000000 0.000000 FORCES: SURFACE CORRECTION FOR ATOM TYPE 5 FX_SF= 0.000000 0.000000 FY_SF= 0.000000 0.000000 FZ_SF= 0.000000 0.000000 ***** TOTAL FORCES ON ATOMS ***** TOTAL FORCE FOR ATOM TYPE= 1 X= 0.000 Y= 0.014 Z= 0.014 FX_TOT= 0.000000 FY_TOT=-0.000554 FZ_TOT=-0.000554 TOTAL FORCE FOR ATOM TYPE= 2 X= 0.000 Y= 3.828 Z= 3.828 FX_TOT= 0.000000 FY_TOT= 0.000327 FZ_TOT= 0.000327 TOTAL FORCE FOR ATOM TYPE= 3 X= 3.828 Y= 0.000 Z= 3.828 FX_TOT= 0.000178 FY_TOT=-0.000037 FZ_TOT= 0.000149 TOTAL FORCE FOR ATOM TYPE= 4 X= 7.656 Y= 3.828 Z= 3.828 FX_TOT= 0.000000 FY_TOT= 0.000001 FZ_TOT=-0.000016 TOTAL FORCE FOR ATOM TYPE= 5 X= 7.656 Y= 7.656 Z= 7.656 FX_TOT= 0.000000 FY_TOT= 0.000033 FZ_TOT= 0.000018 No new postions, force convergence required= 0.00001; max force distance= 0.00055 Type: 1 l: 0 Old: 0.07917 new: 0.07826 diff: 0.00091 Type: 1 l: 1 Old: 0.24248 new: 0.15317 diff: 0.08930 Type: 1 l: 2 Old: 0.42569 new: 0.19254 diff: 0.23315 Type: 1 l: 3 Old: 0.59536 new: 0.19827 diff: 0.39709 Type: 2 l: 0 Old: 0.07917 new: 0.07826 diff: 0.00091 Type: 2 l: 1 Old: 0.24248 new: 0.15317 diff: 0.08931 Type: 2 l: 2 Old: 0.42570 new: 0.19255 diff: 0.23315 Type: 2 l: 3 Old: 0.59536 new: 0.19827 diff: 0.39710 Type: 3 l: 0 Old: 0.07918 new: 0.07826 diff: 0.00092 Type: 3 l: 1 Old: 0.24248 new: 0.15318 diff: 0.08931 Type: 3 l: 2 Old: 0.42570 new: 0.19255 diff: 0.23316 Type: 3 l: 3 Old: 0.59537 new: 0.19827 diff: 0.39710 Type: 4 l: 0 Old: 0.07918 new: 0.07826 diff: 0.00092 Type: 4 l: 1 Old: 0.24249 new: 0.15318 diff: 0.08931 Type: 4 l: 2 Old: 0.42570 new: 0.19255 diff: 0.23316 Type: 4 l: 3 Old: 0.59537 new: 0.19827 diff: 0.39710 Type: 5 l: 0 Old: 0.07918 new: 0.07826 diff: 0.00092 Type: 5 l: 1 Old: 0.24248 new: 0.15318 diff: 0.08931 Type: 5 l: 2 Old: 0.42570 new: 0.19255 diff: 0.23316 Type: 5 l: 3 Old: 0.59537 new: 0.19827 diff: 0.39710 Max. mismatch of energy parameters: 0.397102 ----> distance of charge densities for spin 1 it= 14: 0.000005 me/bohr**3 GENERALIZED ANDERSON MIXING: alpha= 0.05000 History-length=0 ******* it= 1 is completed******** iter= 2 p o t e n t i a l g e n e r a t o r multipole moments for atom type= 1 l m original plane wave 0 0 -0.33224E+00 0.00000E+00 0.67000E+00 -0.26694E-15 1 -1 0.00000E+00 0.19446E-02 0.26405E-16 0.14050E-02 1 0 0.27500E-02 0.00000E+00 0.19870E-02 -0.56927E-16 1 1 0.00000E+00 0.19446E-02 0.26405E-16 0.14050E-02 2 -2 0.94631E-05 0.00000E+00 0.93531E-05 -0.16227E-17 2 -1 0.00000E+00 0.92538E-03 -0.37770E-15 0.10816E-02 2 0 -0.77266E-05 0.00000E+00 -0.76367E-05 0.18569E-17 2 1 0.00000E+00 0.92538E-03 -0.38353E-15 0.10816E-02 2 2 0.94631E-05 0.00000E+00 0.93531E-05 -0.27384E-17 3 -3 0.00000E+00 0.21594E-02 -0.73391E-17 0.21120E-02 3 -2 -0.43919E-04 0.00000E+00 -0.43017E-04 -0.55077E-16 3 -1 0.00000E+00 0.17282E-02 -0.58280E-16 0.16904E-02 3 0 -0.39109E-02 0.00000E+00 -0.38252E-02 -0.48111E-16 3 1 0.00000E+00 0.17282E-02 -0.60017E-16 0.16904E-02 3 2 -0.43919E-04 0.00000E+00 -0.43017E-04 -0.51091E-16 3 3 0.00000E+00 0.21594E-02 -0.69922E-17 0.21120E-02 4 -4 -0.17623E+00 0.00000E+00 -0.17577E+00 0.76472E-15 4 -3 0.00000E+00 -0.19520E-02 0.24573E-15 -0.19333E-02 4 -2 -0.21971E-04 0.00000E+00 -0.21872E-04 0.10429E-16 4 -1 0.00000E+00 0.73780E-03 -0.15482E-15 0.73071E-03 4 0 -0.29492E+00 0.00000E+00 -0.29415E+00 0.12991E-14 4 1 0.00000E+00 0.73780E-03 -0.41703E-16 0.73071E-03 4 2 -0.21971E-04 0.00000E+00 -0.21872E-04 0.26973E-16 4 3 0.00000E+00 -0.19520E-02 0.26865E-15 -0.19333E-02 4 4 -0.17623E+00 0.00000E+00 -0.17577E+00 0.76076E-15 5 -5 0.00000E+00 -0.58448E-03 -0.73616E-15 -0.58853E-03 5 -4 0.47207E-02 0.00000E+00 0.47817E-02 -0.16323E-15 5 -3 0.00000E+00 -0.48778E-02 -0.90266E-15 -0.49383E-02 5 -2 0.10442E-04 0.00000E+00 0.10509E-04 0.22770E-15 5 -1 0.00000E+00 0.16688E-02 -0.67525E-15 0.16927E-02 5 0 -0.30446E-02 0.00000E+00 -0.30769E-02 0.19183E-14 5 1 0.00000E+00 0.16688E-02 -0.65943E-15 0.16927E-02 5 2 0.10442E-04 0.00000E+00 0.10509E-04 0.22332E-15 5 3 0.00000E+00 -0.48778E-02 -0.89531E-15 -0.49383E-02 5 4 0.47207E-02 0.00000E+00 0.47817E-02 -0.14946E-15 5 5 0.00000E+00 -0.58448E-03 -0.77920E-15 -0.58853E-03 6 -6 -0.25012E-04 0.00000E+00 -0.25094E-04 0.69050E-16 6 -5 0.00000E+00 -0.82865E-03 0.11917E-14 -0.82871E-03 6 -4 0.35140E+00 0.00000E+00 0.35518E+00 -0.11314E-14 6 -3 0.00000E+00 0.61020E-03 -0.11064E-14 0.61884E-03 6 -2 -0.16863E-04 0.00000E+00 -0.16919E-04 0.21955E-16 6 -1 0.00000E+00 -0.15719E-03 -0.36448E-15 -0.14360E-03 6 0 -0.18780E+00 0.00000E+00 -0.18983E+00 0.52892E-15 6 1 0.00000E+00 -0.15719E-03 -0.34077E-15 -0.14360E-03 6 2 -0.16863E-04 0.00000E+00 -0.16919E-04 0.50549E-16 6 3 0.00000E+00 0.61020E-03 -0.12851E-14 0.61884E-03 6 4 0.35140E+00 0.00000E+00 0.35518E+00 -0.10520E-14 6 5 0.00000E+00 -0.82865E-03 0.10819E-14 -0.82871E-03 6 6 -0.25012E-04 0.00000E+00 -0.25094E-04 0.30510E-16 7 -7 0.00000E+00 -0.22821E-02 -0.12458E-14 -0.22698E-02 7 -6 0.51585E-05 0.00000E+00 0.53192E-05 0.36364E-15 7 -5 0.00000E+00 -0.57010E-03 0.63585E-15 -0.66335E-03 7 -4 0.11286E-02 0.00000E+00 0.10268E-02 -0.47917E-15 7 -3 0.00000E+00 -0.12034E-02 0.42414E-15 -0.12264E-02 7 -2 0.37193E-04 0.00000E+00 0.37857E-04 0.15705E-14 7 -1 0.00000E+00 -0.18910E-02 0.72523E-15 -0.18485E-02 7 0 0.43086E-02 0.00000E+00 0.43491E-02 0.75133E-17 7 1 0.00000E+00 -0.18910E-02 0.74424E-15 -0.18485E-02 7 2 0.37193E-04 0.00000E+00 0.37857E-04 0.15881E-14 7 3 0.00000E+00 -0.12034E-02 0.44381E-15 -0.12264E-02 7 4 0.11286E-02 0.00000E+00 0.10268E-02 -0.52099E-15 7 5 0.00000E+00 -0.57010E-03 0.65940E-15 -0.66335E-03 7 6 0.51585E-05 0.00000E+00 0.53192E-05 0.37641E-15 7 7 0.00000E+00 -0.22821E-02 -0.12204E-14 -0.22698E-02 8 -8 0.10587E+00 0.00000E+00 0.10629E+00 0.13000E-14 8 -7 0.00000E+00 0.18863E-03 -0.23029E-14 0.19682E-03 8 -6 0.20954E-04 0.00000E+00 0.19792E-04 -0.17133E-15 8 -5 0.00000E+00 0.12386E-02 0.13977E-14 0.12476E-02 8 -4 0.69478E-01 0.00000E+00 0.69761E-01 0.12659E-14 8 -3 0.00000E+00 0.60331E-03 -0.91729E-15 0.61350E-03 8 -2 0.98007E-05 0.00000E+00 0.10877E-04 -0.35292E-15 8 -1 0.00000E+00 -0.65388E-03 0.12647E-14 -0.66249E-03 8 0 0.18479E+00 0.00000E+00 0.18554E+00 0.27793E-14 8 1 0.00000E+00 -0.65388E-03 -0.88101E-16 -0.66249E-03 8 2 0.98007E-05 0.00000E+00 0.10877E-04 0.14208E-16 8 3 0.00000E+00 0.60331E-03 -0.14758E-14 0.61350E-03 8 4 0.69478E-01 0.00000E+00 0.69761E-01 0.90570E-15 8 5 0.00000E+00 0.12386E-02 0.60116E-15 0.12476E-02 8 6 0.20954E-04 0.00000E+00 0.19792E-04 -0.18518E-16 8 7 0.00000E+00 0.18863E-03 -0.13751E-14 0.19682E-03 8 8 0.10587E+00 0.00000E+00 0.10629E+00 0.21750E-14 9 -9 0.00000E+00 0.53062E-03 -0.66573E-14 0.57229E-03 9 -8 -0.16787E-02 0.00000E+00 -0.16711E-02 -0.58410E-14 9 -7 0.00000E+00 0.26651E-02 -0.48793E-14 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multipole moments for atom type= 3 l m original plane wave 0 0 -0.33225E+00 0.00000E+00 0.66998E+00 -0.26066E-15 1 -1 -0.56208E-03 0.36645E-04 -0.40765E-03 0.35801E-04 1 0 -0.71260E-03 0.00000E+00 -0.52225E-03 -0.19425E-16 1 1 0.56208E-03 0.36645E-04 0.40765E-03 0.35801E-04 2 -2 0.37695E-05 -0.58947E-05 0.31389E-05 -0.54952E-05 2 -1 0.22449E-05 0.90250E-03 0.16805E-05 0.10625E-02 2 0 -0.64246E-05 0.00000E+00 -0.62221E-05 0.23842E-17 2 1 -0.22449E-05 0.90250E-03 -0.16805E-05 0.10625E-02 2 2 0.37695E-05 0.58947E-05 0.31389E-05 0.54952E-05 3 -3 -0.11282E-02 0.51135E-03 -0.11135E-02 0.50616E-03 3 -2 -0.17697E-02 0.79575E-03 -0.17323E-02 0.78568E-03 3 -1 -0.10955E-02 0.41038E-03 -0.10644E-02 0.40704E-03 3 0 0.13359E-02 0.00000E+00 0.13124E-02 -0.17882E-15 3 1 0.10955E-02 0.41038E-03 0.10644E-02 0.40704E-03 3 2 -0.17697E-02 -0.79575E-03 -0.17323E-02 -0.78568E-03 3 3 0.11282E-02 0.51135E-03 0.11135E-02 0.50616E-03 4 -4 -0.17624E+00 -0.11643E-04 -0.17579E+00 -0.11497E-04 4 -3 -0.36398E-05 -0.19009E-02 -0.34703E-05 -0.18816E-02 4 -2 -0.62119E-05 -0.82635E-05 -0.61953E-05 -0.81975E-05 4 -1 -0.15423E-04 0.71752E-03 -0.15294E-04 0.71018E-03 4 0 -0.29491E+00 0.00000E+00 -0.29415E+00 0.14099E-14 4 1 0.15423E-04 0.71752E-03 0.15294E-04 0.71018E-03 4 2 -0.62119E-05 0.82635E-05 -0.61953E-05 0.81975E-05 4 3 0.36398E-05 -0.19009E-02 0.34703E-05 -0.18816E-02 4 4 -0.17624E+00 0.11643E-04 -0.17579E+00 0.11497E-04 5 -5 -0.64999E-04 0.26350E-03 -0.73625E-04 0.26529E-03 5 -4 -0.52237E-03 0.13788E-02 -0.53895E-03 0.13762E-02 5 -3 -0.76400E-03 0.13591E-02 -0.78696E-03 0.13590E-02 5 -2 0.25306E-03 0.73690E-03 0.23883E-03 0.73534E-03 5 -1 0.13738E-02 -0.34652E-03 0.13775E-02 -0.34466E-03 5 0 0.43361E-03 0.00000E+00 0.43833E-03 0.11976E-14 5 1 -0.13738E-02 -0.34652E-03 -0.13775E-02 -0.34466E-03 5 2 0.25306E-03 -0.73690E-03 0.23883E-03 -0.73534E-03 5 3 0.76400E-03 0.13591E-02 0.78696E-03 0.13590E-02 5 4 -0.52237E-03 -0.13788E-02 -0.53895E-03 -0.13762E-02 5 5 0.64999E-04 0.26350E-03 0.73625E-04 0.26529E-03 6 -6 -0.45682E-05 -0.17983E-05 -0.48237E-05 -0.19550E-05 6 -5 -0.55056E-05 -0.83317E-03 -0.58302E-05 -0.83176E-03 6 -4 0.35139E+00 -0.96200E-05 0.35518E+00 -0.99801E-05 6 -3 -0.98200E-05 0.62555E-03 -0.10782E-04 0.63148E-03 6 -2 -0.85691E-05 0.73504E-05 -0.89077E-05 0.73423E-05 6 -1 0.27124E-05 -0.12148E-03 0.35564E-05 -0.10989E-03 6 0 -0.18782E+00 0.00000E+00 -0.18984E+00 0.85626E-15 6 1 -0.27124E-05 -0.12148E-03 -0.35564E-05 -0.10989E-03 6 2 -0.85691E-05 -0.73504E-05 -0.89077E-05 -0.73423E-05 6 3 0.98200E-05 0.62555E-03 0.10782E-04 0.63148E-03 6 4 0.35139E+00 0.96200E-05 0.35518E+00 0.99801E-05 6 5 0.55056E-05 -0.83317E-03 0.58302E-05 -0.83176E-03 6 6 -0.45682E-05 0.17983E-05 -0.48237E-05 0.19550E-05 7 -7 0.59358E-03 -0.11195E-03 0.59443E-03 -0.10376E-03 7 -6 0.33855E-03 0.13537E-03 0.34134E-03 0.14319E-03 7 -5 -0.25935E-03 0.47373E-03 -0.25032E-03 0.48635E-03 7 -4 -0.50292E-03 0.54088E-03 -0.48148E-03 0.55264E-03 7 -3 0.41021E-03 0.98388E-04 0.42359E-03 0.10604E-03 7 -2 0.88256E-03 -0.33432E-03 0.88013E-03 -0.33534E-03 7 -1 0.11993E-03 -0.26742E-03 0.94716E-04 -0.26463E-03 7 0 -0.85392E-03 0.00000E+00 -0.85480E-03 -0.30425E-15 7 1 -0.11993E-03 -0.26742E-03 -0.94716E-04 -0.26463E-03 7 2 0.88256E-03 0.33432E-03 0.88013E-03 0.33534E-03 7 3 -0.41021E-03 0.98388E-04 -0.42359E-03 0.10604E-03 7 4 -0.50292E-03 -0.54088E-03 -0.48148E-03 -0.55264E-03 7 5 0.25935E-03 0.47373E-03 0.25032E-03 0.48635E-03 7 6 0.33855E-03 -0.13537E-03 0.34134E-03 -0.14319E-03 7 7 -0.59358E-03 -0.11195E-03 -0.59443E-03 -0.10376E-03 8 -8 0.10586E+00 0.54308E-05 0.10629E+00 0.53825E-05 8 -7 -0.20891E-05 0.15507E-03 -0.20918E-05 0.16418E-03 8 -6 0.24206E-05 -0.91475E-05 0.25713E-05 -0.85027E-05 8 -5 0.18078E-05 0.12057E-02 0.21442E-05 0.12125E-02 8 -4 0.69478E-01 0.19255E-05 0.69759E-01 0.24430E-05 8 -3 -0.53974E-05 0.57099E-03 -0.49231E-05 0.58037E-03 8 -2 0.39838E-06 0.40510E-05 0.21482E-07 0.36416E-05 8 -1 0.81543E-05 -0.62347E-03 0.74251E-05 -0.63089E-03 8 0 0.18477E+00 0.00000E+00 0.18552E+00 0.17453E-14 8 1 -0.81543E-05 -0.62347E-03 -0.74251E-05 -0.63089E-03 8 2 0.39838E-06 -0.40510E-05 0.21482E-07 -0.36416E-05 8 3 0.53974E-05 0.57099E-03 0.49231E-05 0.58037E-03 8 4 0.69478E-01 -0.19255E-05 0.69759E-01 -0.24430E-05 8 5 -0.18078E-05 0.12057E-02 -0.21442E-05 0.12125E-02 8 6 0.24206E-05 0.91475E-05 0.25713E-05 0.85027E-05 8 7 0.20891E-05 0.15507E-03 0.20918E-05 0.16418E-03 8 8 0.10586E+00 -0.54308E-05 0.10629E+00 -0.53825E-05 9 -9 0.50637E-04 -0.21478E-03 0.58286E-04 -0.21693E-03 9 -8 0.30384E-03 -0.31976E-03 0.30795E-03 -0.31583E-03 9 -7 -0.41208E-03 0.24253E-04 -0.41876E-03 0.82077E-05 9 -6 -0.12789E-02 0.48240E-03 -0.12878E-02 0.46276E-03 9 -5 -0.92530E-03 0.10438E-03 -0.94323E-03 0.84998E-04 9 -4 0.57043E-03 -0.20660E-03 0.55690E-03 -0.20432E-03 9 -3 0.83604E-03 -0.24674E-03 0.84008E-03 -0.23822E-03 9 -2 0.18337E-03 -0.47125E-03 0.19764E-03 -0.45888E-03 9 -1 -0.35039E-03 -0.12997E-03 -0.34472E-03 -0.13136E-03 9 0 -0.79188E-03 0.00000E+00 -0.80003E-03 0.14179E-13 9 1 0.35039E-03 -0.12997E-03 0.34472E-03 -0.13136E-03 9 2 0.18337E-03 0.47125E-03 0.19764E-03 0.45888E-03 9 3 -0.83604E-03 -0.24674E-03 -0.84008E-03 -0.23822E-03 9 4 0.57043E-03 0.20660E-03 0.55690E-03 0.20432E-03 9 5 0.92530E-03 0.10438E-03 0.94323E-03 0.84998E-04 9 6 -0.12789E-02 -0.48240E-03 -0.12878E-02 -0.46276E-03 9 7 0.41208E-03 0.24253E-04 0.41876E-03 0.82077E-05 9 8 0.30384E-03 0.31976E-03 0.30795E-03 0.31583E-03 9 9 -0.50637E-04 -0.21478E-03 -0.58286E-04 -0.21693E-03 10 -10 0.35594E-05 -0.31159E-05 0.36053E-05 -0.35339E-05 10 -9 -0.13593E-05 0.38599E-03 -0.81221E-06 0.35825E-03 10 -8 -0.12434E+00 -0.20207E-04 -0.12491E+00 -0.21344E-04 10 -7 -0.40644E-05 -0.19598E-03 -0.75335E-06 -0.29701E-03 10 -6 -0.29655E-05 -0.34226E-04 0.27826E-06 -0.36299E-04 10 -5 -0.22475E-04 0.11434E-03 -0.21564E-04 0.14269E-03 10 -4 -0.10449E+00 0.12023E-04 -0.10497E+00 0.12264E-04 10 -3 0.60784E-05 -0.46499E-03 0.32696E-05 -0.37200E-03 10 -2 0.23285E-04 0.62676E-06 0.23935E-04 0.71699E-06 10 -1 0.16563E-04 -0.21456E-03 0.19315E-04 -0.20229E-03 10 0 0.10365E+00 0.00000E+00 0.10413E+00 0.90666E-14 10 1 -0.16563E-04 -0.21456E-03 -0.19315E-04 -0.20229E-03 10 2 0.23285E-04 -0.62676E-06 0.23935E-04 -0.71699E-06 10 3 -0.60784E-05 -0.46499E-03 -0.32696E-05 -0.37200E-03 10 4 -0.10449E+00 -0.12023E-04 -0.10497E+00 -0.12264E-04 10 5 0.22475E-04 0.11434E-03 0.21564E-04 0.14269E-03 10 6 -0.29655E-05 0.34226E-04 0.27826E-06 0.36299E-04 10 7 0.40644E-05 -0.19598E-03 0.75335E-06 -0.29701E-03 10 8 -0.12434E+00 0.20207E-04 -0.12491E+00 0.21344E-04 10 9 0.13593E-05 0.38599E-03 0.81221E-06 0.35825E-03 10 10 0.35594E-05 0.31159E-05 0.36053E-05 0.35339E-05 11 -11 -0.45763E-03 0.38245E-03 -0.46066E-03 0.38655E-03 11 -10 -0.41779E-03 0.21244E-03 -0.44667E-03 0.22554E-03 11 -9 -0.16430E-03 0.10169E-03 -0.26094E-03 0.15898E-03 11 -8 -0.92403E-03 0.14897E-02 -0.11179E-02 0.15773E-02 11 -7 -0.16780E-02 0.14676E-02 -0.19185E-02 0.15916E-02 11 -6 -0.71681E-03 0.10609E-02 -0.85345E-03 0.11293E-02 11 -5 0.84713E-03 -0.26969E-03 0.90650E-03 -0.26626E-03 11 -4 0.12296E-02 -0.66201E-03 0.14032E-02 -0.70504E-03 11 -3 0.11531E-03 -0.39830E-03 0.20276E-03 -0.42858E-03 11 -2 -0.14796E-02 0.73856E-04 -0.16036E-02 0.78983E-04 11 -1 -0.14261E-02 0.69033E-03 -0.15456E-02 0.70086E-03 11 0 0.14341E-02 0.00000E+00 0.15350E-02 0.65811E-13 11 1 0.14261E-02 0.69033E-03 0.15456E-02 0.70086E-03 11 2 -0.14796E-02 -0.73856E-04 -0.16036E-02 -0.78983E-04 11 3 -0.11531E-03 -0.39830E-03 -0.20276E-03 -0.42858E-03 11 4 0.12296E-02 0.66201E-03 0.14032E-02 0.70504E-03 11 5 -0.84713E-03 -0.26969E-03 -0.90650E-03 -0.26626E-03 11 6 -0.71681E-03 -0.10609E-02 -0.85345E-03 -0.11293E-02 11 7 0.16780E-02 0.14676E-02 0.19185E-02 0.15916E-02 11 8 -0.92403E-03 -0.14897E-02 -0.11179E-02 -0.15773E-02 11 9 0.16430E-03 0.10169E-03 0.26094E-03 0.15898E-03 11 10 -0.41779E-03 -0.21244E-03 -0.44667E-03 -0.22554E-03 11 11 0.45763E-03 0.38245E-03 0.46066E-03 0.38655E-03 12 -12 -0.12742E+00 -0.10372E-04 -0.16137E+00 -0.10902E-04 12 -11 -0.18284E-04 0.90112E-03 -0.19310E-04 0.87893E-03 12 -10 -0.41364E-04 -0.38771E-05 -0.45520E-04 -0.86935E-05 12 -9 -0.78983E-04 -0.53085E-03 -0.87705E-04 -0.91168E-03 12 -8 0.18033E+00 -0.74974E-05 0.28665E+00 -0.16079E-04 12 -7 -0.10406E-03 0.33772E-02 -0.11876E-03 0.38875E-02 12 -6 -0.41326E-04 0.31473E-04 -0.49466E-04 0.35233E-04 12 -5 0.43202E-04 0.24471E-02 0.45428E-04 0.27533E-02 12 -4 -0.19944E+00 -0.38764E-05 -0.28060E+00 -0.25207E-05 12 -3 0.15170E-04 0.95738E-03 0.21859E-04 0.87252E-03 12 -2 -0.62439E-04 -0.13197E-04 -0.67463E-04 -0.15262E-04 12 -1 -0.52024E-04 -0.20259E-02 -0.61070E-04 -0.21340E-02 12 0 -0.13169E+00 0.00000E+00 -0.14487E+00 0.21776E-13 12 1 0.52024E-04 -0.20259E-02 0.61070E-04 -0.21340E-02 12 2 -0.62439E-04 0.13197E-04 -0.67463E-04 0.15262E-04 12 3 -0.15170E-04 0.95738E-03 -0.21859E-04 0.87252E-03 12 4 -0.19944E+00 0.38764E-05 -0.28060E+00 0.25207E-05 12 5 -0.43202E-04 0.24471E-02 -0.45428E-04 0.27533E-02 12 6 -0.41326E-04 -0.31473E-04 -0.49466E-04 -0.35233E-04 12 7 0.10406E-03 0.33772E-02 0.11876E-03 0.38875E-02 12 8 0.18033E+00 0.74974E-05 0.28665E+00 0.16079E-04 12 9 0.78983E-04 -0.53085E-03 0.87705E-04 -0.91168E-03 12 10 -0.41364E-04 0.38771E-05 -0.45520E-04 0.86935E-05 12 11 0.18284E-04 0.90112E-03 0.19310E-04 0.87893E-03 12 12 -0.12742E+00 0.10372E-04 -0.16137E+00 0.10902E-04 multipole moments for atom type= 4 l m original plane wave 0 0 -0.33226E+00 0.00000E+00 0.66998E+00 -0.26463E-15 1 -1 0.00000E+00 0.85934E-04 0.64894E-16 0.67714E-04 1 0 0.12153E-03 0.00000E+00 0.95762E-04 -0.20237E-16 1 1 0.00000E+00 0.85934E-04 -0.31282E-16 0.67714E-04 2 -2 0.41137E-05 0.00000E+00 0.39843E-05 0.74376E-17 2 -1 0.00000E+00 0.91368E-03 -0.34235E-15 0.10728E-02 2 0 -0.33588E-05 0.00000E+00 -0.32532E-05 -0.59732E-17 2 1 0.00000E+00 0.91368E-03 -0.34858E-15 0.10728E-02 2 2 0.41137E-05 0.00000E+00 0.39843E-05 0.63640E-17 3 -3 0.00000E+00 -0.79742E-03 0.81260E-17 -0.79213E-03 3 -2 0.14613E-03 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9 7 0.00000E+00 0.27022E-04 -0.73780E-14 0.20119E-04 9 8 0.85333E-04 0.00000E+00 0.89573E-04 0.76588E-15 9 9 0.00000E+00 0.41139E-03 -0.82755E-14 0.40726E-03 10 -10 0.65193E-05 0.00000E+00 0.71647E-05 0.21250E-14 10 -9 0.00000E+00 0.39232E-03 -0.41135E-14 0.36515E-03 10 -8 -0.12434E+00 0.00000E+00 -0.12491E+00 -0.18473E-14 10 -7 0.00000E+00 -0.15220E-03 -0.63235E-15 -0.25090E-03 10 -6 0.97151E-05 0.00000E+00 0.10026E-04 0.22708E-15 10 -5 0.00000E+00 0.12567E-03 -0.14181E-14 0.15534E-03 10 -4 -0.10446E+00 0.00000E+00 -0.10494E+00 -0.91806E-15 10 -3 0.00000E+00 -0.47428E-03 0.39808E-14 -0.38214E-03 10 -2 0.27786E-05 0.00000E+00 0.31813E-05 -0.51121E-15 10 -1 0.00000E+00 -0.18789E-03 -0.89904E-15 -0.17531E-03 10 0 0.10366E+00 0.00000E+00 0.10414E+00 0.10246E-14 10 1 0.00000E+00 -0.18789E-03 0.82820E-15 -0.17531E-03 10 2 0.27786E-05 0.00000E+00 0.31813E-05 0.12629E-15 10 3 0.00000E+00 -0.47428E-03 0.77411E-14 -0.38214E-03 10 4 -0.10446E+00 0.00000E+00 -0.10494E+00 -0.80842E-15 10 5 0.00000E+00 0.12567E-03 -0.33317E-14 0.15534E-03 10 6 0.97151E-05 0.00000E+00 0.10026E-04 0.10456E-14 10 7 0.00000E+00 -0.15220E-03 0.24491E-14 -0.25090E-03 10 8 -0.12434E+00 0.00000E+00 -0.12491E+00 -0.14397E-14 10 9 0.00000E+00 0.39232E-03 -0.78635E-14 0.36515E-03 10 10 0.65193E-05 0.00000E+00 0.71647E-05 -0.23339E-14 11 -11 0.00000E+00 -0.82569E-03 0.22609E-13 -0.82657E-03 11 -10 0.10574E-04 0.00000E+00 0.10002E-04 0.18131E-14 11 -9 0.00000E+00 -0.54212E-03 0.56495E-13 -0.53635E-03 11 -8 0.13230E-03 0.00000E+00 0.13419E-03 -0.73068E-13 11 -7 0.00000E+00 -0.63021E-03 -0.19144E-13 -0.62723E-03 11 -6 -0.22498E-04 0.00000E+00 -0.22957E-04 0.89311E-15 11 -5 0.00000E+00 -0.48147E-03 0.52224E-13 -0.47829E-03 11 -4 0.12923E-04 0.00000E+00 0.19046E-04 -0.18517E-13 11 -3 0.00000E+00 -0.45096E-03 0.42103E-13 -0.45056E-03 11 -2 0.39887E-04 0.00000E+00 0.39260E-04 -0.35219E-15 11 -1 0.00000E+00 -0.55347E-03 -0.18681E-13 -0.55510E-03 11 0 0.20467E-02 0.00000E+00 0.20414E-02 0.79684E-13 11 1 0.00000E+00 -0.55347E-03 -0.18497E-13 -0.55510E-03 11 2 0.39887E-04 0.00000E+00 0.39260E-04 -0.15322E-14 11 3 0.00000E+00 -0.45096E-03 0.41807E-13 -0.45056E-03 11 4 0.12923E-04 0.00000E+00 0.19046E-04 -0.18579E-13 11 5 0.00000E+00 -0.48147E-03 0.51877E-13 -0.47829E-03 11 6 -0.22498E-04 0.00000E+00 -0.22957E-04 0.24764E-15 11 7 0.00000E+00 -0.63021E-03 -0.18006E-13 -0.62723E-03 11 8 0.13230E-03 0.00000E+00 0.13419E-03 -0.73265E-13 11 9 0.00000E+00 -0.54212E-03 0.55797E-13 -0.53635E-03 11 10 0.10574E-04 0.00000E+00 0.10002E-04 0.93524E-15 11 11 0.00000E+00 -0.82569E-03 0.22977E-13 -0.82657E-03 12 -12 -0.12739E+00 0.00000E+00 -0.16133E+00 -0.13322E-13 12 -11 0.00000E+00 0.89943E-03 0.16266E-13 0.88049E-03 12 -10 0.20231E-04 0.00000E+00 0.20574E-04 -0.11861E-14 12 -9 0.00000E+00 -0.52177E-03 0.68049E-13 -0.89331E-03 12 -8 0.18046E+00 0.00000E+00 0.28680E+00 0.10872E-12 12 -7 0.00000E+00 0.33535E-02 -0.96710E-13 0.38695E-02 12 -6 0.16892E-04 0.00000E+00 0.17018E-04 -0.78156E-15 12 -5 0.00000E+00 0.24250E-02 -0.67458E-13 0.27274E-02 12 -4 -0.19951E+00 0.00000E+00 -0.28068E+00 -0.57694E-13 12 -3 0.00000E+00 0.97226E-03 0.26375E-13 0.89200E-03 12 -2 0.16218E-04 0.00000E+00 0.15862E-04 0.26078E-14 12 -1 0.00000E+00 -0.20322E-02 0.19768E-13 -0.21434E-02 12 0 -0.13164E+00 0.00000E+00 -0.14482E+00 0.26410E-13 12 1 0.00000E+00 -0.20322E-02 0.17964E-13 -0.21434E-02 12 2 0.16218E-04 0.00000E+00 0.15862E-04 -0.50678E-15 12 3 0.00000E+00 0.97226E-03 0.21814E-13 0.89200E-03 12 4 -0.19951E+00 0.00000E+00 -0.28068E+00 -0.58244E-13 12 5 0.00000E+00 0.24250E-02 -0.72099E-13 0.27274E-02 12 6 0.16892E-04 0.00000E+00 0.17018E-04 -0.11124E-14 12 7 0.00000E+00 0.33535E-02 -0.90933E-13 0.38695E-02 12 8 0.18046E+00 0.00000E+00 0.28680E+00 0.10688E-12 12 9 0.00000E+00 -0.52177E-03 0.62330E-13 -0.89331E-03 12 10 0.20231E-04 0.00000E+00 0.20574E-04 -0.25703E-14 12 11 0.00000E+00 0.89943E-03 0.22536E-13 0.88049E-03 12 12 -0.12739E+00 0.00000E+00 -0.16133E+00 -0.42504E-14 integral of pseudo charge density inside the slab= 0.000000 0.000000 coulomb potential in the interstitial region: density-coulomb potential integrals interstitial : 2.7826213342E+00 muffin tin spheres : -2.7833005284E+03 total density-coulomb potenti -2780.5179070388 density-effective potential integrals for spin 1 interstitial : -4.2314470368E-01 muffin tin spheres : -2.9671110384E+03 total density-effective poten -2.9675341831E+03 charge density-energy density integrals interstitial : -2.4596552258E+00 muffin tin spheres : -1.3914043456E+02 total charge density-energy d -1.4160008978E+02 Updated energy parameters for spin: 1 Atom 1 3s branch from -3.50 to 0.93 htr. ; e_l = 0.0792 Atom 1 3p branch from -2.11 to 1.33 htr. ; e_l = 0.2425 Atom 1 3d branch from -9.99 to 1.70 htr. ; e_l = 0.4257 Atom 1 4f branch from -9.99 to 3.26 htr. ; e_l = 0.5954 Atom 2 3s branch from -3.50 to 0.93 htr. ; e_l = 0.0792 Atom 2 3p branch from -2.11 to 1.33 htr. ; e_l = 0.2425 Atom 2 3d branch from -9.99 to 1.70 htr. ; e_l = 0.4257 Atom 2 4f branch from -9.99 to 3.26 htr. ; e_l = 0.5954 Atom 3 3s branch from -3.50 to 0.93 htr. ; e_l = 0.0792 Atom 3 3p branch from -2.11 to 1.33 htr. ; e_l = 0.2425 Atom 3 3d branch from -9.99 to 1.70 htr. ; e_l = 0.4257 Atom 3 4f branch from -9.99 to 3.26 htr. ; e_l = 0.5954 Atom 4 3s branch from -3.50 to 0.93 htr. ; e_l = 0.0792 Atom 4 3p branch from -2.11 to 1.33 htr. ; e_l = 0.2425 Atom 4 3d branch from -9.99 to 1.70 htr. ; e_l = 0.4257 Atom 4 4f branch from -9.99 to 3.26 htr. ; e_l = 0.5954 Atom 5 3s branch from -3.50 to 0.93 htr. ; e_l = 0.0792 Atom 5 3p branch from -2.11 to 1.33 htr. ; e_l = 0.2425 Atom 5 3d branch from -9.99 to 1.70 htr. ; e_l = 0.4257 Atom 5 4f branch from -9.99 to 3.26 htr. ; e_l = 0.5954 basis set size: jsp ikpt nv LOs overall 1 1 966 0 966 1 2 978 0 978 1 3 972 0 972 1 4 972 0 972 1 5 978 0 978 1 6 960 0 960 1 7 971 0 971 1 8 974 0 974 1 9 972 0 972 1 10 971 0 971 1 11 974 0 974 1 12 974 0 974 1 13 972 0 972 1 14 974 0 974 1 15 960 0 960 1 16 953 0 953 1 17 960 0 960 1 18 974 0 974 1 19 971 0 971 1 20 960 0 960 fermi energy and band-weighting factors: at 0.37500 0.37500 0.37500 k-weight: 0.031250 19 eigenvalues : -0.087388 -0.026147 0.093987 0.094069 0.094152 0.113315 0.113396 0.113476 0.211897 0.211984 0.212070 0.306565 0.306672 0.306777 0.327699 0.354218 0.354290 0.354358 0.485592 at 0.12500 0.37500 0.37500 k-weight: 0.031250 19 eigenvalues : -0.087386 0.014272 0.034273 0.054370 0.054371 0.094157 0.188112 0.188114 0.211527 0.250283 0.250285 0.278974 0.278975 0.288866 0.304625 0.304625 0.397207 0.397209 0.428628 at 0.12500 0.50000 0.50000 k-weight: 0.031250 19 eigenvalues : -0.056672 -0.016025 0.004200 0.044369 0.044369 0.084233 0.216843 0.216845 0.255347 0.255349 0.274817 0.308310 0.308315 0.313088 0.313091 0.351246 0.351929 0.351933 0.368251 at 0.62500 0.37500 0.37500 k-weight: 0.031250 19 eigenvalues : -0.056676 -0.036300 0.004186 0.064253 0.064254 0.162295 0.162295 0.182178 0.201941 0.201941 0.217405 0.310354 0.332021 0.332021 0.355077 0.393149 0.400442 0.400447 0.422813 at 0.37500 0.12500 0.37500 k-weight: 0.062500 19 eigenvalues : -0.087386 0.014275 0.034268 0.054313 0.054431 0.094155 0.188061 0.188162 0.211533 0.250219 0.250350 0.278905 0.279042 0.288871 0.304591 0.304653 0.397160 0.397256 0.428628 at 0.12500 0.12500 0.37500 k-weight: 0.062500 19 eigenvalues : -0.097667 0.004200 0.044375 0.103471 0.103586 0.123579 0.123694 0.163339 0.163457 0.178480 0.241124 0.269161 0.279798 0.299308 0.342773 0.342926 0.370590 0.370738 0.459029 at 0.12500 0.25000 0.50000 k-weight: 0.062500 19 eigenvalues : -0.077128 -0.016013 0.024316 0.044285 0.103968 0.123243 0.143237 0.182470 0.197632 0.221211 0.239915 0.291176 0.298336 0.312650 0.336692 0.362235 0.388530 0.407574 0.420449 at 0.62500 0.25000 0.50000 k-weight: 0.062500 19 eigenvalues : -0.046480 -0.026145 -0.005909 0.014261 0.094068 0.133529 0.152663 0.191474 0.226997 0.246063 0.265164 0.284364 0.319720 0.339342 0.356612 0.360682 0.377370 0.394787 0.398707 at 0.37500 0.00000 0.50000 k-weight: 0.062500 19 eigenvalues : -0.056672 -0.016024 0.004200 0.044311 0.044429 0.084231 0.216795 0.216898 0.255281 0.255396 0.274820 0.308285 0.308356 0.313006 0.313174 0.351232 0.351892 0.351979 0.368256 at 0.12500 -0.12500 0.37500 k-weight: 0.062500 19 eigenvalues : -0.077128 -0.016013 0.024314 0.044287 0.103967 0.123244 0.143242 0.182463 0.197626 0.221210 0.239918 0.291184 0.298338 0.312651 0.336690 0.362222 0.388532 0.407585 0.420445 at 0.12500 0.00000 0.50000 k-weight: 0.062500 19 eigenvalues : -0.066891 -0.046478 0.054277 0.074155 0.074272 0.133006 0.133120 0.152544 0.192638 0.249951 0.250078 0.269340 0.269473 0.326299 0.372912 0.373022 0.384217 0.392158 0.440298 at 0.37500 0.12500 0.62500 k-weight: 0.062500 19 eigenvalues : -0.046478 -0.026149 -0.005906 0.014262 0.094067 0.133530 0.152664 0.191471 0.226997 0.246059 0.265162 0.284363 0.319728 0.339343 0.356605 0.360681 0.377372 0.394796 0.398708 at 0.37500 0.37500 0.62500 k-weight: 0.062500 19 eigenvalues : -0.056675 -0.036301 0.004185 0.064196 0.064313 0.162239 0.162353 0.182171 0.201879 0.201996 0.217414 0.310358 0.331937 0.332109 0.355077 0.393149 0.400394 0.400500 0.422743 at 0.12500 0.37500 0.62500 k-weight: 0.062500 19 eigenvalues : -0.046477 -0.026147 -0.005912 0.014264 0.094069 0.133528 0.152666 0.191471 0.226994 0.246063 0.265158 0.284362 0.319731 0.339349 0.356606 0.360680 0.377364 0.394784 0.398720 at 0.37500 0.25000 0.25000 k-weight: 0.031250 19 eigenvalues : -0.097668 0.004200 0.044375 0.103526 0.103528 0.123634 0.123635 0.163402 0.163402 0.178477 0.241127 0.269176 0.279797 0.299291 0.342860 0.342861 0.370653 0.370653 0.459041 at 0.12500 0.12500 0.12500 k-weight: 0.031250 19 eigenvalues : -0.118293 0.064376 0.103959 0.104040 0.104123 0.143732 0.143820 0.143898 0.159121 0.159190 0.159264 0.182970 0.250478 0.250551 0.250626 0.423997 0.424104 0.424210 0.489216 at 0.12500 0.25000 0.25000 k-weight: 0.031250 19 eigenvalues : -0.107969 0.034372 0.074316 0.074317 0.093645 0.113890 0.153574 0.168840 0.168843 0.192634 0.192637 0.231557 0.260304 0.260304 0.333927 0.360626 0.360628 0.433616 0.449730 at 0.37500 0.50000 0.50000 k-weight: 0.031250 19 eigenvalues : -0.066893 -0.046476 0.054278 0.074211 0.074212 0.133063 0.133063 0.152540 0.192641 0.250019 0.250020 0.269409 0.269409 0.326303 0.372963 0.372963 0.384211 0.392156 0.440299 at 0.37500 0.25000 0.50000 k-weight: 0.062500 19 eigenvalues : -0.077129 -0.016012 0.024315 0.044286 0.103966 0.123242 0.143238 0.182470 0.197625 0.221213 0.239928 0.291170 0.298339 0.312659 0.336690 0.362217 0.388538 0.407582 0.420445 at 0.12500 0.00000 0.25000 k-weight: 0.062500 19 eigenvalues : -0.107969 0.034372 0.074257 0.074374 0.093650 0.113886 0.153573 0.168795 0.168896 0.192571 0.192693 0.231557 0.260248 0.260357 0.333926 0.360579 0.360681 0.433618 0.449682 FERMIE: first approx. to ef (T=0) : 0.284362 htr (energy of the highest occ. eigenvalue) number of occ. states (T=0) : 243 first approx. to seigv (T=0) : 2.960728 htr sum of weights of occ. states : 12.031250 sum of semicore eigenvalues : 0.000000 htr sum of semicore charge : 0.000000 e FERHIS: Fermi-Energy by histogram: bandgap : 0.000001 htr charge neutrality (T=0) : 0.062500 (zero if the highest occ. eigenvalue is "entirely" occupied) EF_NEWTON: Adjust Fermi-Energy by Newton-Method. Number of iterations needed : 5 The error in the weight is : 0.91038E-14 The error in ef is : -0.24350E-15 htr --> new fermi energy : 0.282992 htr valence charge : 24.000000 e actual charge blw ef-8kt : 23.375000 e actual charge blw ef+8kt : 24.000000 e number of occ. states : 250 sum of the valence weights : 12.000000 entropy : 0.257920 *kb htr/K = 0.00000 htr/K sum of val. single particle energies: 2.9430274973 htr valence density: spin= 1 wavefunction parameters for atom type 1: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.07917 3.7080513E-01 -1.8131042E-01 2 -3.5047736E-01 -6.9162491E-01 2 2.1610037E-01 3.2000326E-01 1 0.24248 -4.3432487E-01 8.8825782E-02 1 2.9194461E-01 6.7709663E-01 2 1.5126536E-01 3.2001211E-01 2 0.42569 5.0608075E-01 7.5220202E-02 0 -2.5109831E-01 -6.6965358E-01 1 1.1758126E-01 3.2001112E-01 3 0.59536 6.5506774E-01 4.5151392E-01 0 -1.3505301E-01 -5.8160062E-01 1 2.5533088E-02 3.2000949E-01 4 0.59536 7.6978322E-01 9.3981930E-01 0 -9.0530868E-02 -5.2623462E-01 1 9.4342271E-03 3.2000392E-01 5 0.59536 8.6089128E-01 1.4590659E+00 0 -6.7622321E-02 -4.8631288E-01 1 4.5182834E-03 3.1999709E-01 6 0.59536 9.3961958E-01 2.0139851E+00 0 -5.3473781E-02 -4.5516753E-01 1 2.4861011E-03 3.1998892E-01 7 0.59536 1.0103578E+00 2.6048193E+00 0 -4.3854360E-02 -4.2976072E-01 1 1.4962935E-03 3.1997939E-01 8 0.59536 1.0753474E+00 3.2306636E+00 0 -3.6903756E-02 -4.0841883E-01 1 9.6006578E-04 3.1996850E-01 9 0.59536 1.1359179E+00 3.8903062E+00 0 -3.1662409E-02 -3.9010978E-01 1 6.4661070E-04 3.1995623E-01 10 0.59536 1.1929374E+00 4.5824935E+00 0 -2.7581700E-02 -3.7414834E-01 1 4.5249123E-04 3.1994258E-01 11 0.59536 1.2470119E+00 5.3060210E+00 0 -2.4324382E-02 -3.6005538E-01 1 3.2666345E-04 3.1992767E-01 12 0.59536 1.2985859E+00 6.0597629E+00 0 -2.1671360E-02 -3.4748154E-01 1 2.4201213E-04 3.1991134E-01 wavefunction parameters for atom type 2: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.07917 3.7080460E-01 -1.8131099E-01 2 -3.5047791E-01 -6.9162509E-01 2 2.1610107E-01 3.2000326E-01 1 0.24248 -4.3432434E-01 8.8826549E-02 1 2.9194512E-01 6.7709683E-01 2 1.5126591E-01 3.2001211E-01 2 0.42570 5.0608026E-01 7.5219358E-02 0 -2.5109880E-01 -6.6965388E-01 1 1.1758177E-01 3.2001112E-01 3 0.59536 6.5506755E-01 4.5151337E-01 0 -1.3505311E-01 -5.8160075E-01 1 2.5533137E-02 3.2000949E-01 4 0.59536 7.6978312E-01 9.3981890E-01 0 -9.0530905E-02 -5.2623469E-01 1 9.4342370E-03 3.2000392E-01 5 0.59536 8.6089121E-01 1.4590656E+00 0 -6.7622338E-02 -4.8631292E-01 1 4.5182864E-03 3.1999709E-01 6 0.59536 9.3961953E-01 2.0139849E+00 0 -5.3473790E-02 -4.5516756E-01 1 2.4861022E-03 3.1998892E-01 7 0.59536 1.0103577E+00 2.6048191E+00 0 -4.3854365E-02 -4.2976074E-01 1 1.4962940E-03 3.1997939E-01 8 0.59536 1.0753474E+00 3.2306634E+00 0 -3.6903760E-02 -4.0841884E-01 1 9.6006601E-04 3.1996850E-01 9 0.59536 1.1359179E+00 3.8903060E+00 0 -3.1662411E-02 -3.9010979E-01 1 6.4661082E-04 3.1995623E-01 10 0.59536 1.1929374E+00 4.5824934E+00 0 -2.7581702E-02 -3.7414834E-01 1 4.5249130E-04 3.1994258E-01 11 0.59536 1.2470119E+00 5.3060209E+00 0 -2.4324383E-02 -3.6005539E-01 1 3.2666349E-04 3.1992767E-01 12 0.59536 1.2985859E+00 6.0597628E+00 0 -2.1671361E-02 -3.4748154E-01 1 2.4201215E-04 3.1991134E-01 wavefunction parameters for atom type 3: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.07918 3.7080380E-01 -1.8131189E-01 2 -3.5047871E-01 -6.9162533E-01 2 2.1610208E-01 3.2000326E-01 1 0.24248 -4.3432355E-01 8.8827727E-02 1 2.9194586E-01 6.7709712E-01 2 1.5126670E-01 3.2001211E-01 2 0.42570 5.0607952E-01 7.5218039E-02 0 -2.5109952E-01 -6.6965431E-01 1 1.1758252E-01 3.2001112E-01 3 0.59537 6.5506724E-01 4.5151246E-01 0 -1.3505327E-01 -5.8160095E-01 1 2.5533210E-02 3.2000949E-01 4 0.59537 7.6978295E-01 9.3981824E-01 0 -9.0530964E-02 -5.2623480E-01 1 9.4342524E-03 3.2000392E-01 5 0.59537 8.6089111E-01 1.4590651E+00 0 -6.7622365E-02 -4.8631299E-01 1 4.5182911E-03 3.1999709E-01 6 0.59537 9.3961946E-01 2.0139845E+00 0 -5.3473804E-02 -4.5516760E-01 1 2.4861040E-03 3.1998892E-01 7 0.59537 1.0103577E+00 2.6048187E+00 0 -4.3854374E-02 -4.2976077E-01 1 1.4962948E-03 3.1997939E-01 8 0.59537 1.0753473E+00 3.2306631E+00 0 -3.6903765E-02 -4.0841886E-01 1 9.6006639E-04 3.1996850E-01 9 0.59537 1.1359179E+00 3.8903058E+00 0 -3.1662414E-02 -3.9010981E-01 1 6.4661102E-04 3.1995623E-01 10 0.59537 1.1929374E+00 4.5824931E+00 0 -2.7581704E-02 -3.7414835E-01 1 4.5249141E-04 3.1994258E-01 11 0.59537 1.2470119E+00 5.3060207E+00 0 -2.4324385E-02 -3.6005540E-01 1 3.2666355E-04 3.1992767E-01 12 0.59537 1.2985859E+00 6.0597626E+00 0 -2.1671362E-02 -3.4748155E-01 1 2.4201219E-04 3.1991134E-01 wavefunction parameters for atom type 4: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.07918 3.7080357E-01 -1.8131216E-01 2 -3.5047895E-01 -6.9162541E-01 2 2.1610238E-01 3.2000326E-01 1 0.24249 -4.3432332E-01 8.8828083E-02 1 2.9194609E-01 6.7709721E-01 2 1.5126694E-01 3.2001211E-01 2 0.42570 5.0607930E-01 7.5217641E-02 0 -2.5109974E-01 -6.6965444E-01 1 1.1758275E-01 3.2001112E-01 3 0.59537 6.5506714E-01 4.5151219E-01 0 -1.3505332E-01 -5.8160101E-01 1 2.5533233E-02 3.2000949E-01 4 0.59537 7.6978290E-01 9.3981804E-01 0 -9.0530982E-02 -5.2623483E-01 1 9.4342570E-03 3.2000392E-01 5 0.59537 8.6089107E-01 1.4590649E+00 0 -6.7622374E-02 -4.8631301E-01 1 4.5182925E-03 3.1999709E-01 6 0.59537 9.3961944E-01 2.0139843E+00 0 -5.3473809E-02 -4.5516761E-01 1 2.4861046E-03 3.1998892E-01 7 0.59537 1.0103576E+00 2.6048186E+00 0 -4.3854376E-02 -4.2976078E-01 1 1.4962950E-03 3.1997939E-01 8 0.59537 1.0753473E+00 3.2306630E+00 0 -3.6903767E-02 -4.0841887E-01 1 9.6006650E-04 3.1996850E-01 9 0.59537 1.1359179E+00 3.8903057E+00 0 -3.1662415E-02 -3.9010981E-01 1 6.4661108E-04 3.1995623E-01 10 0.59537 1.1929374E+00 4.5824931E+00 0 -2.7581705E-02 -3.7414836E-01 1 4.5249144E-04 3.1994258E-01 11 0.59537 1.2470119E+00 5.3060206E+00 0 -2.4324385E-02 -3.6005540E-01 1 3.2666357E-04 3.1992767E-01 12 0.59537 1.2985859E+00 6.0597626E+00 0 -2.1671362E-02 -3.4748155E-01 1 2.4201220E-04 3.1991134E-01 wavefunction parameters for atom type 5: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.07918 3.7080372E-01 -1.8131197E-01 2 -3.5047880E-01 -6.9162536E-01 2 2.1610219E-01 3.2000326E-01 1 0.24248 -4.3432348E-01 8.8827838E-02 1 2.9194594E-01 6.7709715E-01 2 1.5126678E-01 3.2001211E-01 2 0.42570 5.0607945E-01 7.5217918E-02 0 -2.5109960E-01 -6.6965436E-01 1 1.1758260E-01 3.2001112E-01 3 0.59537 6.5506721E-01 4.5151239E-01 0 -1.3505329E-01 -5.8160097E-01 1 2.5533218E-02 3.2000949E-01 4 0.59537 7.6978293E-01 9.3981819E-01 0 -9.0530970E-02 -5.2623481E-01 1 9.4342538E-03 3.2000392E-01 5 0.59537 8.6089110E-01 1.4590651E+00 0 -6.7622368E-02 -4.8631300E-01 1 4.5182915E-03 3.1999709E-01 6 0.59537 9.3961945E-01 2.0139844E+00 0 -5.3473806E-02 -4.5516760E-01 1 2.4861042E-03 3.1998892E-01 7 0.59537 1.0103577E+00 2.6048187E+00 0 -4.3854374E-02 -4.2976077E-01 1 1.4962948E-03 3.1997939E-01 8 0.59537 1.0753473E+00 3.2306631E+00 0 -3.6903765E-02 -4.0841886E-01 1 9.6006642E-04 3.1996850E-01 9 0.59537 1.1359179E+00 3.8903058E+00 0 -3.1662415E-02 -3.9010981E-01 1 6.4661103E-04 3.1995623E-01 10 0.59537 1.1929374E+00 4.5824931E+00 0 -2.7581704E-02 -3.7414835E-01 1 4.5249141E-04 3.1994258E-01 11 0.59537 1.2470119E+00 5.3060206E+00 0 -2.4324385E-02 -3.6005540E-01 1 3.2666356E-04 3.1992767E-01 12 0.59537 1.2985859E+00 6.0597626E+00 0 -2.1671362E-02 -3.4748155E-01 1 2.4201219E-04 3.1991134E-01 l-like charge atom s p d f total --> 1 0.82541 0.82012 0.16630 0.01108 1.82379 --> 2 0.82541 0.82010 0.16630 0.01108 1.82377 --> 3 0.82540 0.82008 0.16629 0.01108 1.82374 --> 4 0.82540 0.82007 0.16629 0.01108 1.82373 --> 5 0.82540 0.82007 0.16629 0.01108 1.82373 FORCES: EQUATION A8 FOR ATOM TYPE 1 FX_A8= 0.000000 0.000000 FY_A8= -0.000882 0.000000 FZ_A8= -0.000882 0.000000 FORCES: EQUATION A8 FOR ATOM TYPE 2 FX_A8= 0.000000 0.000000 FY_A8= 0.000553 0.000000 FZ_A8= 0.000553 0.000000 FORCES: EQUATION A8 FOR ATOM TYPE 3 FX_A8= 0.000304 0.000000 FY_A8= -0.000046 0.000000 FZ_A8= 0.000247 0.000000 FORCES: EQUATION A8 FOR ATOM TYPE 4 FX_A8= 0.000000 0.000000 FY_A8= -0.000066 0.000000 FZ_A8= -0.000066 0.000000 FORCES: EQUATION A8 FOR ATOM TYPE 5 FX_A8= 0.000000 0.000000 FY_A8= -0.000009 0.000000 FZ_A8= -0.000009 0.000000 FORCES: EQUATION A12 FOR ATOM TYPE 1 FX_A12= 0.000000 0.000000 FY_A12= 0.001684 0.000000 FZ_A12= 0.001684 0.000000 FORCES: EQUATION A12 FOR ATOM TYPE 2 FX_A12= 0.000000 0.000000 FY_A12= -0.000999 0.000000 FZ_A12= -0.000999 0.000000 FORCES: EQUATION A12 FOR ATOM TYPE 3 FX_A12= -0.000542 0.000000 FY_A12= 0.000071 0.000000 FZ_A12= -0.000455 0.000000 FORCES: EQUATION A12 FOR ATOM TYPE 4 FX_A12= 0.000000 0.000000 FY_A12= 0.000085 0.000000 FZ_A12= 0.000085 0.000000 FORCES: EQUATION A12 FOR ATOM TYPE 5 FX_A12= 0.000000 0.000000 FY_A12= -0.000002 0.000000 FZ_A12= -0.000002 0.000000 FORCES: EQUATION A21 FOR ATOM TYPE 1 FX_A21= 0.000000 0.000000 FY_A21= -0.000750 0.000000 FZ_A21= -0.000750 0.000000 FORCES: EQUATION A21 FOR ATOM TYPE 2 FX_A21= 0.000000 0.000000 FY_A21= 0.000414 0.000000 FZ_A21= 0.000414 0.000000 FORCES: EQUATION A21 FOR ATOM TYPE 3 FX_A21= 0.000219 0.000000 FY_A21= -0.000023 0.000000 FZ_A21= 0.000193 0.000000 FORCES: EQUATION A21 FOR ATOM TYPE 4 FX_A21= 0.000000 0.000000 FY_A21= -0.000017 0.000000 FZ_A21= -0.000017 0.000000 FORCES: EQUATION A21 FOR ATOM TYPE 5 FX_A21= 0.000000 0.000000 FY_A21= 0.000013 0.000000 FZ_A21= 0.000013 0.000000 total charge for spin 1= 24.000000 interst. charge = 9.410047 mt charge= 1.823790 1.823766 1.823735 1.823726 mt charge= 1.823731 total charge = 24.000000 z= 13. r(1)= 0.237552E-04 dx= 0.014000 m.t.index= 827 n l j energy weight 1. 0. 0.5 -54.8118 2.0000 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 atom type 1 (spin 1) kinetic energy= 0.239028865964E+03 sum of the eigenvalues= -0.129193450591E+03 0.00159165 electrons lost from core. z= 13. r(1)= 0.237552E-04 dx= 0.014000 m.t.index= 827 n l j energy weight 1. 0. 0.5 -54.8118 2.0000 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 atom type 2 (spin 1) kinetic energy= 0.239028880912E+03 sum of the eigenvalues= -0.129193461952E+03 0.00159164 electrons lost from core. z= 13. r(1)= 0.237552E-04 dx= 0.014000 m.t.index= 827 n l j energy weight 1. 0. 0.5 -54.8118 2.0000 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 atom type 3 (spin 1) kinetic energy= 0.239028895688E+03 sum of the eigenvalues= -0.129193473834E+03 0.00159163 electrons lost from core. z= 13. r(1)= 0.237552E-04 dx= 0.014000 m.t.index= 827 n l j energy weight 1. 0. 0.5 -54.8118 2.0000 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 atom type 4 (spin 1) kinetic energy= 0.239028900205E+03 sum of the eigenvalues= -0.129193475615E+03 0.00159163 electrons lost from core. z= 13. r(1)= 0.237552E-04 dx= 0.014000 m.t.index= 827 n l j energy weight 1. 0. 0.5 -54.8118 2.0000 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 atom type 5 (spin 1) kinetic energy= 0.239028898071E+03 sum of the eigenvalues= -0.129193472508E+03 0.00159163 electrons lost from core. total charge for spin 1= 104.000000 interst. charge = 9.422407 mt charge= 11.822245 11.822221 11.822190 11.822181 mt charge= 11.822186 total charge = 104.000000 zc= 104.000000 qfix= 1.000000 t o t a l e n e r g y sum of eigenvalues = -1030.6047285057 density-coulomb potential int -2780.5179070388 density-effective potential i -2967.5341831412 charge density-ex.-corr.energ -141.6000897843 FORCES: EQUATION A3 FOR ATOM TYPE 1 FX_A3= 0.000000 0.000000 FY_A3= 0.001497 0.000000 FZ_A3= 0.001497 0.000000 FORCES: EQUATION A3 FOR ATOM TYPE 2 FX_A3= 0.000000 0.000000 FY_A3= -0.000284 0.000000 FZ_A3= -0.000284 0.000000 FORCES: EQUATION A3 FOR ATOM TYPE 3 FX_A3= -0.000020 0.000000 FY_A3= -0.000236 0.000000 FZ_A3= -0.000254 0.000000 FORCES: EQUATION A3 FOR ATOM TYPE 4 FX_A3= 0.000000 0.000000 FY_A3= -0.000085 0.000000 FZ_A3= -0.000085 0.000000 FORCES: EQUATION A3 FOR ATOM TYPE 5 FX_A3= 0.000000 0.000000 FY_A3= -0.000149 0.000000 FZ_A3= -0.000149 0.000000 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE 1 FX_IS= 0.000000 0.000000 FY_IS= 0.000003 0.000000 FZ_IS= 0.000003 0.000000 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE 1 FX_MT= 0.000000 0.000000 FY_MT= 0.000000 0.000000 FZ_MT= 0.000001 0.000000 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE 2 FX_IS= 0.000000 0.000000 FY_IS= -0.000002 0.000000 FZ_IS= -0.000002 0.000000 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE 2 FX_MT= 0.000000 0.000000 FY_MT= 0.000000 0.000000 FZ_MT= 0.000000 0.000000 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE 3 FX_IS= -0.000001 0.000000 FY_IS= 0.000000 0.000000 FZ_IS= -0.000001 0.000000 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE 3 FX_MT= 0.000000 0.000000 FY_MT= 0.000000 0.000000 FZ_MT= 0.000000 0.000000 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE 4 FX_IS= 0.000000 0.000000 FY_IS= 0.000000 0.000000 FZ_IS= 0.000000 0.000000 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE 4 FX_MT= 0.000000 0.000000 FY_MT= 0.000016 0.000000 FZ_MT= -0.000001 0.000000 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE 5 FX_IS= 0.000000 0.000000 FY_IS= 0.000000 0.000000 FZ_IS= 0.000000 0.000000 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE 5 FX_MT= 0.000000 0.000000 FY_MT= 0.000015 0.000000 FZ_MT= 0.000000 0.000000 FORCES: EQUATION A4 FOR ATOM TYPE 1 FX_A4= 0.000000 0.000000 FY_A4= -0.002106 0.000000 FZ_A4= -0.002106 0.000000 FORCES: EQUATION A4 FOR ATOM TYPE 2 FX_A4= 0.000000 0.000000 FY_A4= 0.000645 0.000000 FZ_A4= 0.000645 0.000000 FORCES: EQUATION A4 FOR ATOM TYPE 3 FX_A4= 0.000218 0.000000 FY_A4= 0.000195 0.000000 FZ_A4= 0.000418 0.000000 FORCES: EQUATION A4 FOR ATOM TYPE 4 FX_A4= 0.000000 0.000000 FY_A4= 0.000067 0.000000 FZ_A4= 0.000067 0.000000 FORCES: EQUATION A4 FOR ATOM TYPE 5 FX_A4= 0.000000 0.000000 FY_A4= 0.000166 0.000000 FZ_A4= 0.000166 0.000000 el.-nucl. inter. diff. m.t. 287.8388099785 Madelung term for atom type: -4.7191523453 el.-nucl. inter. diff. m.t. 287.8387214320 Madelung term for atom type: -4.7192299352 el.-nucl. inter. diff. m.t. 1151.3544332339 Madelung term for atom type: -18.8773257633 el.-nucl. inter. diff. m.t. 287.8385745519 Madelung term for atom type: -4.7193630411 el.-nucl. inter. diff. m.t. 287.8385932495 Madelung term for atom type: -4.7193467589 ----> total energy= -1935.3931389577 htr ----> (input%tkb*entropy) TS= 0.0002579199 htr ----> free energy= -1935.3933968777 htr extrapolation for T->0 ----> total electron energy= -1935.3932679177 htr FORCES: SURFACE CORRECTION FOR ATOM TYPE 1 FX_SF= 0.000000 0.000000 FY_SF= -0.000001 0.000000 FZ_SF= -0.000001 0.000000 FORCES: SURFACE CORRECTION FOR ATOM TYPE 2 FX_SF= 0.000000 0.000000 FY_SF= 0.000000 0.000000 FZ_SF= 0.000000 0.000000 FORCES: SURFACE CORRECTION FOR ATOM TYPE 3 FX_SF= 0.000000 0.000000 FY_SF= 0.000000 0.000000 FZ_SF= 0.000000 0.000000 FORCES: SURFACE CORRECTION FOR ATOM TYPE 4 FX_SF= 0.000000 0.000000 FY_SF= 0.000000 0.000000 FZ_SF= 0.000000 0.000000 FORCES: SURFACE CORRECTION FOR ATOM TYPE 5 FX_SF= 0.000000 0.000000 FY_SF= 0.000000 0.000000 FZ_SF= 0.000000 0.000000 ***** TOTAL FORCES ON ATOMS ***** TOTAL FORCE FOR ATOM TYPE= 1 X= 0.000 Y= 0.014 Z= 0.014 FX_TOT= 0.000000 FY_TOT=-0.000554 FZ_TOT=-0.000554 TOTAL FORCE FOR ATOM TYPE= 2 X= 0.000 Y= 3.828 Z= 3.828 FX_TOT= 0.000000 FY_TOT= 0.000327 FZ_TOT= 0.000327 TOTAL FORCE FOR ATOM TYPE= 3 X= 3.828 Y= 0.000 Z= 3.828 FX_TOT= 0.000178 FY_TOT=-0.000037 FZ_TOT= 0.000149 TOTAL FORCE FOR ATOM TYPE= 4 X= 7.656 Y= 3.828 Z= 3.828 FX_TOT= 0.000000 FY_TOT= 0.000001 FZ_TOT=-0.000016 TOTAL FORCE FOR ATOM TYPE= 5 X= 7.656 Y= 7.656 Z= 7.656 FX_TOT= 0.000000 FY_TOT= 0.000033 FZ_TOT= 0.000018 Total execution time: 685sec ------------------------------------------------- most relevant subroutines: Total Run 352.70sec= 0h 5min 52sec -> 51.4% MT part ->non-spherical setup 254.88sec= 0h 4min 14sec -> 37.2% eigen ->Diagonalization 140.49sec= 0h 2min 20sec -> 20.5% generation of new ->cdngen: cdncore 128.24sec= 0h 2min 8sec -> 18.7% generation of pote->Force level 3 (IS) 32.48sec= 0h 0min 32sec -> 4.7% abcof ->force contributions 27.26sec= 0h 0min 27sec -> 4.0% cdnval ->Force level 2 23.35sec= 0h 0min 23sec -> 3.4% generation of pote->Vxc in interstitial 13.17sec= 0h 0min 13sec -> 1.9% MT part ->spherical setup 10.30sec= 0h 0min 10sec -> 1.5% cdnval ->pwden 8.71sec= 0h 0min 8sec -> 1.3% Sum: 144.6% ------------------------------------------------- Total execution time: 685sec, minimal timing printed:13sec 0 Total Run 685.55sec= 0h 11min 25sec -> 100.0% 0 measured in submodules: 332.85sec= 0h 5min 32sec 1 Iteration 685.30sec= 0h 11min 25sec -> 100.0% 1 measured in submodules: 685.28sec= 0h 11min 25sec 2 generation of potential 56.28sec= 0h 0min 56sec -> 8.2% (2calls: 27.058sec - 29.221sec) 2 measured in submodules: 56.22sec= 0h 0min 56sec 3 Force level 3 (IS) 32.48sec= 0h 0min 32sec -> 4.7% (2calls: 14.681sec - 17.795sec) 2 gen. of hamil. and diag. (tota 407.65sec= 0h 6min 47sec -> 59.5% (2calls: 195.245sec - 212.407sec) 2 measured in submodules: 407.65sec= 0h 6min 47sec 3 eigen 407.65sec= 0h 6min 47sec -> 59.5% (2calls: 195.245sec - 212.407sec) 3 measured in submodules: 407.64sec= 0h 6min 47sec 4 Setup of H&S matrices 266.25sec= 0h 4min 26sec -> 38.8% (40calls: 5.334sec - 9.087sec) 4 measured in submodules: 266.11sec= 0h 4min 26sec 5 MT part 265.38sec= 0h 4min 25sec -> 38.7% (40calls: 5.318sec - 9.067sec) 5 measured in submodules: 265.37sec= 0h 4min 25sec 6 non-spherical setup 254.88sec= 0h 4min 14sec -> 37.2% (200calls: 0.577sec - 4.534sec) 4 Diagonalization 140.49sec= 0h 2min 20sec -> 20.5% (40calls: 2.739sec - 5.736sec) 4 measured in submodules: 0.00sec= 0h 0min 0sec 2 generation of new charge densi 219.92sec= 0h 3min 39sec -> 32.1% (2calls: 108.921sec - 111.000sec) 2 measured in submodules: 219.90sec= 0h 3min 39sec 3 cdnval 86.81sec= 0h 1min 26sec -> 12.7% (2calls: 40.161sec - 46.647sec) 3 measured in submodules: 80.25sec= 0h 1min 20sec 4 abcof 36.64sec= 0h 0min 36sec -> 5.3% (40calls: 0.701sec - 1.639sec) 4 measured in submodules: 36.62sec= 0h 0min 36sec 5 force contributions 27.26sec= 0h 0min 27sec -> 4.0% (320calls: 0.065sec - 0.172sec) 4 Force level 2 23.35sec= 0h 0min 23sec -> 3.4% (40calls: 0.446sec - 0.944sec) 3 cdngen: cdncore 132.93sec= 0h 2min 12sec -> 19.4% (2calls: 62.197sec - 70.738sec) 3 measured in submodules: 4.69sec= 0h 0min 4sec Program used 1 PE phonopy-2.13.1/example/Al-Fleur/IO/sym.xml000066400000000000000000000013431420207747400202050ustar00rootroot00000000000000 1 0 0 .0000000000 0 1 0 .0000000000 0 0 1 .0000000000 1 1 1 .0000000000 0 -1 0 .0000000000 0 0 -1 .0000000000 1 1 1 .0000000000 0 0 -1 .0000000000 0 -1 0 .0000000000 1 0 0 .0000000000 0 0 1 .0000000000 0 1 0 .0000000000 phonopy-2.13.1/example/Al-Fleur/README000066400000000000000000000021161420207747400172230ustar00rootroot00000000000000This is an example of the Fleur phonopy interface. We calculate the phonon spectrum for a simple metal, fcc Al, as found in the input file fleur_inpgen. First create the supercells (with displacements): % phonopy --fleur -c fleur_inpgen -d --dim="2 2 2" A perfect 2x2x2 supercell (supercell.in) and a 2x2x2 supercell (supercell-001.in) of the conventional unit cell written in fleur_inpgen are created. In addition, phonopy_disp.yaml file is generated. After a force calculation with the crystal structure in supercell-001.in (see Fleur documentation at flapw.de), you need to create a FORCE_SETS file by % phonopy --fleur -f FORCES Here the FORCES file is the force output of the Fleur calculation and is supposed to contain the forces on atoms calculated by Fleur (l_f="T" f_level="n" with n from {0,1,2,3} representing the level of force accuracy). The disp.yaml file has to be put in the same directory. Now you can run a phonon calculation, e.g., % phonopy --fleur -c fleur_inpgen --dim="2 2 2" -p --band="1/2 1/2 1/2 0 0 0 1/2 0 1/2" to find the phonon spectrum along the path L-Gamma-X. phonopy-2.13.1/example/Al-Fleur/fleur_inpgen000066400000000000000000000005451420207747400207470ustar00rootroot00000000000000Aluminium test Fleur 0.0 1.0 1.0 ! a1 1.0 0.0 1.0 ! a2 1.0 1.0 0.0 ! a3 7.656 ! aa 0.5 0.5 0.5 ! scale 1 ! num atoms 13.1 0.0 0.0 0.0 &atom element="al" id=13.1 rmt=2.50 lmax=12 lnonsph=12 / &exco xctyp='vwn' / &comp kmax=4.0 gmax=24.01 gmaxxc=24.01 / &kpt div1=4 div2=4 div3=4 / &end / phonopy-2.13.1/example/Al-Fleur/phonopy_disp.yaml000066400000000000000000000057631420207747400217550ustar00rootroot00000000000000phonopy: version: 2.8.1 calculator: fleur frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "fleur_inpgen" create_displacements: ".true." dim: "2 2 2" calculator: "fleur" physical_unit: atomic_mass: "AMU" length: "au" force_constants: "hartree/au^2" space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3" supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 2 ] primitive_cell: lattice: - [ 0.000000000000000, 3.828000000000000, 3.828000000000000 ] # a - [ 3.828000000000000, 0.000000000000000, 3.828000000000000 ] # b - [ 3.828000000000000, 3.828000000000000, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ -0.130616509926855, 0.130616509926855, 0.130616509926855 ] # a* - [ 0.130616509926855, -0.130616509926855, 0.130616509926855 ] # b* - [ 0.130616509926855, 0.130616509926855, -0.130616509926855 ] # c* unit_cell: lattice: - [ 0.000000000000000, 3.828000000000000, 3.828000000000000 ] # a - [ 3.828000000000000, 0.000000000000000, 3.828000000000000 ] # b - [ 3.828000000000000, 3.828000000000000, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 supercell: lattice: - [ 0.000000000000000, 7.656000000000000, 7.656000000000000 ] # a - [ 7.656000000000000, 0.000000000000000, 7.656000000000000 ] # b - [ 7.656000000000000, 7.656000000000000, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 displacements: - atom: 1 displacement: [ 0.0000000000000000, 0.0141421356237310, 0.0141421356237310 ] phonopy-2.13.1/example/Al-Fleur/supercell-001.in000066400000000000000000000014041420207747400211660ustar00rootroot00000000000000Aluminium test Fleur 0.0000000000000000 7.6559999999999997 7.6559999999999997 7.6559999999999997 0.0000000000000000 7.6559999999999997 7.6559999999999997 7.6559999999999997 0.0000000000000000 1.0 1.0 1.0 1.0 8 13.1 0.0018471964 -0.0000000000 -0.0000000000 13.1 0.5000000000 0.0000000000 0.0000000000 13.1 -0.0000000000 0.5000000000 0.0000000000 13.1 0.5000000000 0.5000000000 0.0000000000 13.1 -0.0000000000 0.0000000000 0.5000000000 13.1 0.5000000000 0.0000000000 0.5000000000 13.1 -0.0000000000 0.5000000000 0.5000000000 13.1 0.5000000000 0.5000000000 0.5000000000 &atom element="al" id=13.1 rmt=2.50 lmax=12 lnonsph=12 / &exco xctyp='vwn' / &comp kmax=4.0 gmax=24.01 gmaxxc=24.01 / &kpt div1=4 div2=4 div3=4 / &end / phonopy-2.13.1/example/Al-QHA/000077500000000000000000000000001420207747400156775ustar00rootroot00000000000000phonopy-2.13.1/example/Al-QHA/Al-QHA.py000066400000000000000000000025251420207747400172200ustar00rootroot00000000000000"""Example of QHA calculation by Al.""" import numpy as np import yaml from yaml import CLoader as Loader from phonopy import PhonopyQHA volumes = [] energies = [] for line in open("e-v.dat"): v, e = line.split() volumes.append(float(v)) energies.append(float(e)) entropy = [] cv = [] fe = [] for index in range(-5, 6): filename = "thermal_properties.yaml-%d" % index print("Reading %s" % filename) thermal_properties = yaml.load(open(filename), Loader=Loader)["thermal_properties"] temperatures = [v["temperature"] for v in thermal_properties] cv.append([v["heat_capacity"] for v in thermal_properties]) entropy.append([v["entropy"] for v in thermal_properties]) fe.append([v["free_energy"] for v in thermal_properties]) qha = PhonopyQHA( volumes, energies, temperatures=temperatures, free_energy=np.transpose(fe), cv=np.transpose(cv), entropy=np.transpose(entropy), t_max=400, verbose=True, ) # qha.plot_helmholtz_volume().show() # qha.plot_volume_temperature().show() qha.plot_thermal_expansion().show() # plot = qha.plot_volume_expansion() # if plot: # plot.show() # qha.plot_gibbs_temperature().show() # qha.plot_bulk_modulus_temperature().show() # qha.plot_heat_capacity_P_numerical().show() # qha.plot_heat_capacity_P_polyfit().show() # qha.plot_gruneisen_temperature().show() phonopy-2.13.1/example/Al-QHA/POSCAR--1000066400000000000000000000012321420207747400170220ustar00rootroot00000000000000Al 0.99 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/Al-QHA/POSCAR--2000066400000000000000000000012321420207747400170230ustar00rootroot00000000000000Al 0.98 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/Al-QHA/POSCAR--3000066400000000000000000000012321420207747400170240ustar00rootroot00000000000000Al 0.97 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/Al-QHA/POSCAR--4000066400000000000000000000012321420207747400170250ustar00rootroot00000000000000Al 0.96 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/Al-QHA/POSCAR--5000066400000000000000000000012321420207747400170260ustar00rootroot00000000000000Al 0.95 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/Al-QHA/POSCAR-0000066400000000000000000000012501420207747400167440ustar00rootroot00000000000000Al 1.00000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/Al-QHA/POSCAR-1000066400000000000000000000012321420207747400167450ustar00rootroot00000000000000Al 1.01 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/Al-QHA/POSCAR-2000066400000000000000000000012321420207747400167460ustar00rootroot00000000000000Al 1.02 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/Al-QHA/POSCAR-3000066400000000000000000000012321420207747400167470ustar00rootroot00000000000000Al 1.03 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/Al-QHA/POSCAR-4000066400000000000000000000012321420207747400167500ustar00rootroot00000000000000Al 1.04 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/Al-QHA/POSCAR-5000066400000000000000000000012321420207747400167510ustar00rootroot00000000000000Al 1.05 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/Al-QHA/README000066400000000000000000000010571420207747400165620ustar00rootroot00000000000000This is an example of usage of phonopy-qha. The POSCAR's are the unit cells used to calculate thermal properties at volumes (2x2x2 supercell, VASP 5.2.11, PBE, smearing 1.0, 12x12x12 k-points, 48x48x48 q-points). Experimental values may be found at http://en.wikipedia.org/wiki/Thermal_expansion . The following command demonstrates the quasi-harmonic approximation calculation. % phonopy-qha e-v.dat thermal_properties.yaml-{-{5..1},{0..5}} --sparse=50 For more plots in pdf, % phonopy-qha -s e-v.dat thermal_properties.yaml-{-{5..1},{0..5}} --sparse=50 phonopy-2.13.1/example/Al-QHA/e-v.dat000066400000000000000000000003751420207747400170650ustar00rootroot0000000000000056.510000 -14.520054 58.310000 -14.690050 60.150000 -14.814970 62.030000 -14.900046 63.950000 -14.948899 65.910000 -14.965635 67.900000 -14.953469 69.940000 -14.915345 72.020000 -14.854150 74.140000 -14.772407 76.290000 -14.672339 phonopy-2.13.1/example/Al-QHA/thermal_properties.yaml--1000066400000000000000000004044021420207747400227120ustar00rootroot00000000000000# Thermal properties / unit cell (natom) unit: temperature: K free_energy: kJ/mol entropy: J/K/mol heat_capacity: J/K/mol natom: 4 zero_point_energy: 15.7603709 high_T_entropy: 365.0134418 thermal_properties: - temperature: 0.0000000 free_energy: 15.7603709 entropy: 0.0000000 heat_capacity: 0.0000000 - temperature: 2.0000000 free_energy: 15.7603709 entropy: 0.0001903 heat_capacity: 0.0006589 - temperature: 4.0000000 free_energy: 15.7603693 entropy: 0.0017261 heat_capacity: 0.0052693 - temperature: 6.0000000 free_energy: 15.7603622 entropy: 0.0059012 heat_capacity: 0.0178103 - temperature: 8.0000000 free_energy: 15.7603430 entropy: 0.0140454 heat_capacity: 0.0423065 - temperature: 10.0000000 free_energy: 15.7603025 entropy: 0.0275103 heat_capacity: 0.0829250 - temperature: 12.0000000 free_energy: 15.7602285 entropy: 0.0476905 heat_capacity: 0.1441218 - temperature: 14.0000000 free_energy: 15.7601062 entropy: 0.0760614 heat_capacity: 0.2309269 - temperature: 16.0000000 free_energy: 15.7599177 entropy: 0.1142390 heat_capacity: 0.3493541 - temperature: 18.0000000 free_energy: 15.7596415 entropy: 0.1640516 heat_capacity: 0.5067459 - temperature: 20.0000000 free_energy: 15.7592524 entropy: 0.2275949 heat_capacity: 0.7117749 - temperature: 22.0000000 free_energy: 15.7587204 entropy: 0.3072389 heat_capacity: 0.9739841 - temperature: 24.0000000 free_energy: 15.7580110 entropy: 0.4055750 heat_capacity: 1.3029894 - temperature: 26.0000000 free_energy: 15.7570839 entropy: 0.5253159 heat_capacity: 1.7075893 - temperature: 28.0000000 free_energy: 15.7558936 entropy: 0.6691699 heat_capacity: 2.1950055 - temperature: 30.0000000 free_energy: 15.7543894 entropy: 0.8397136 heat_capacity: 2.7703828 - temperature: 32.0000000 free_energy: 15.7525154 entropy: 1.0392842 heat_capacity: 3.4365746 - temperature: 34.0000000 free_energy: 15.7502115 entropy: 1.2698979 heat_capacity: 4.1941734 - temperature: 36.0000000 free_energy: 15.7474140 entropy: 1.5331995 heat_capacity: 5.0417159 - temperature: 38.0000000 free_energy: 15.7440561 entropy: 1.8304389 heat_capacity: 5.9759903 - temperature: 40.0000000 free_energy: 15.7400691 entropy: 2.1624718 heat_capacity: 6.9923846 - temperature: 42.0000000 free_energy: 15.7353827 entropy: 2.5297765 heat_capacity: 8.0852336 - temperature: 44.0000000 free_energy: 15.7299263 entropy: 2.9324826 heat_capacity: 9.2481388 - temperature: 46.0000000 free_energy: 15.7236293 entropy: 3.3704070 heat_capacity: 10.4742454 - temperature: 48.0000000 free_energy: 15.7164215 entropy: 3.8430925 heat_capacity: 11.7564748 - temperature: 50.0000000 free_energy: 15.7082342 entropy: 4.3498475 heat_capacity: 13.0877110 - temperature: 52.0000000 free_energy: 15.6990000 entropy: 4.8897845 heat_capacity: 14.4609464 - temperature: 54.0000000 free_energy: 15.6886536 entropy: 5.4618554 heat_capacity: 15.8693925 - temperature: 56.0000000 free_energy: 15.6771320 entropy: 6.0648851 heat_capacity: 17.3065600 - temperature: 58.0000000 free_energy: 15.6643743 entropy: 6.6976002 heat_capacity: 18.7663148 - temperature: 60.0000000 free_energy: 15.6503227 entropy: 7.3586557 heat_capacity: 20.2429145 - temperature: 62.0000000 free_energy: 15.6349217 entropy: 8.0466569 heat_capacity: 21.7310290 - temperature: 64.0000000 free_energy: 15.6181190 entropy: 8.7601796 heat_capacity: 23.2257491 - temperature: 66.0000000 free_energy: 15.5998649 entropy: 9.4977864 heat_capacity: 24.7225857 - 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temperature: 1998.0000000 free_energy: -403.7716862 entropy: 302.0394166 heat_capacity: 99.5960222 - temperature: 2000.0000000 free_energy: -404.3758647 entropy: 302.1390626 heat_capacity: 99.5963768 phonopy-2.13.1/example/Al-QHA/thermal_properties.yaml-2000066400000000000000000004044021420207747400226360ustar00rootroot00000000000000# Thermal properties / unit cell (natom) unit: temperature: K free_energy: kJ/mol entropy: J/K/mol heat_capacity: J/K/mol natom: 4 zero_point_energy: 13.0319813 high_T_entropy: 384.4214496 thermal_properties: - temperature: 0.0000000 free_energy: 13.0319813 entropy: 0.0000000 heat_capacity: 0.0000000 - temperature: 2.0000000 free_energy: 13.0319811 entropy: 0.0004556 heat_capacity: 0.0014430 - temperature: 4.0000000 free_energy: 13.0319776 entropy: 0.0038111 heat_capacity: 0.0114792 - temperature: 6.0000000 free_energy: 13.0319621 entropy: 0.0128598 heat_capacity: 0.0384420 - temperature: 8.0000000 free_energy: 13.0319205 entropy: 0.0303422 heat_capacity: 0.0903984 - 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temperature: 1918.0000000 free_energy: -435.1033197 entropy: 326.7376171 heat_capacity: 99.6624074 - temperature: 1920.0000000 free_energy: -435.7568988 entropy: 326.8414863 heat_capacity: 99.6626388 - temperature: 1922.0000000 free_energy: -436.4106855 entropy: 326.9452477 heat_capacity: 99.6628696 - temperature: 1924.0000000 free_energy: -437.0646797 entropy: 327.0489013 heat_capacity: 99.6630996 - temperature: 1926.0000000 free_energy: -437.7188811 entropy: 327.1524475 heat_capacity: 99.6633289 - temperature: 1928.0000000 free_energy: -438.3732894 entropy: 327.2558865 heat_capacity: 99.6635575 - temperature: 1930.0000000 free_energy: -439.0279045 entropy: 327.3592185 heat_capacity: 99.6637854 - temperature: 1932.0000000 free_energy: -439.6827262 entropy: 327.4624436 heat_capacity: 99.6640126 - temperature: 1934.0000000 free_energy: -440.3377542 entropy: 327.5655623 heat_capacity: 99.6642390 - temperature: 1936.0000000 free_energy: -440.9929884 entropy: 327.6685745 heat_capacity: 99.6644648 - temperature: 1938.0000000 free_energy: -441.6484285 entropy: 327.7714806 heat_capacity: 99.6646899 - temperature: 1940.0000000 free_energy: -442.3040743 entropy: 327.8742809 heat_capacity: 99.6649143 - temperature: 1942.0000000 free_energy: -442.9599255 entropy: 327.9769754 heat_capacity: 99.6651380 - temperature: 1944.0000000 free_energy: -443.6159821 entropy: 328.0795644 heat_capacity: 99.6653610 - temperature: 1946.0000000 free_energy: -444.2722437 entropy: 328.1820482 heat_capacity: 99.6655833 - temperature: 1948.0000000 free_energy: -444.9287102 entropy: 328.2844270 heat_capacity: 99.6658049 - temperature: 1950.0000000 free_energy: -445.5853814 entropy: 328.3867009 heat_capacity: 99.6660259 - temperature: 1952.0000000 free_energy: -446.2422569 entropy: 328.4888702 heat_capacity: 99.6662462 - temperature: 1954.0000000 free_energy: -446.8993368 entropy: 328.5909350 heat_capacity: 99.6664658 - temperature: 1956.0000000 free_energy: -447.5566206 entropy: 328.6928957 heat_capacity: 99.6666847 - temperature: 1958.0000000 free_energy: -448.2141083 entropy: 328.7947525 heat_capacity: 99.6669029 - temperature: 1960.0000000 free_energy: -448.8717996 entropy: 328.8965054 heat_capacity: 99.6671205 - temperature: 1962.0000000 free_energy: -449.5296942 entropy: 328.9981548 heat_capacity: 99.6673374 - temperature: 1964.0000000 free_energy: -450.1877921 entropy: 329.0997009 heat_capacity: 99.6675537 - temperature: 1966.0000000 free_energy: -450.8460930 entropy: 329.2011438 heat_capacity: 99.6677693 - temperature: 1968.0000000 free_energy: -451.5045966 entropy: 329.3024838 heat_capacity: 99.6679843 - temperature: 1970.0000000 free_energy: -452.1633028 entropy: 329.4037211 heat_capacity: 99.6681986 - temperature: 1972.0000000 free_energy: -452.8222114 entropy: 329.5048558 heat_capacity: 99.6684122 - temperature: 1974.0000000 free_energy: -453.4813222 entropy: 329.6058883 heat_capacity: 99.6686252 - temperature: 1976.0000000 free_energy: -454.1406349 entropy: 329.7068187 heat_capacity: 99.6688375 - temperature: 1978.0000000 free_energy: -454.8001494 entropy: 329.8076472 heat_capacity: 99.6690493 - temperature: 1980.0000000 free_energy: -455.4598654 entropy: 329.9083740 heat_capacity: 99.6692603 - temperature: 1982.0000000 free_energy: -456.1197828 entropy: 330.0089993 heat_capacity: 99.6694707 - temperature: 1984.0000000 free_energy: -456.7799014 entropy: 330.1095233 heat_capacity: 99.6696805 - temperature: 1986.0000000 free_energy: -457.4402208 entropy: 330.2099463 heat_capacity: 99.6698897 - temperature: 1988.0000000 free_energy: -458.1007411 entropy: 330.3102684 heat_capacity: 99.6700982 - temperature: 1990.0000000 free_energy: -458.7614619 entropy: 330.4104898 heat_capacity: 99.6703061 - temperature: 1992.0000000 free_energy: -459.4223830 entropy: 330.5106108 heat_capacity: 99.6705134 - temperature: 1994.0000000 free_energy: -460.0835042 entropy: 330.6106315 heat_capacity: 99.6707201 - temperature: 1996.0000000 free_energy: -460.7448254 entropy: 330.7105521 heat_capacity: 99.6709261 - temperature: 1998.0000000 free_energy: -461.4063464 entropy: 330.8103729 heat_capacity: 99.6711315 - temperature: 2000.0000000 free_energy: -462.0680669 entropy: 330.9100940 heat_capacity: 99.6713363 phonopy-2.13.1/example/Al-hiphive/000077500000000000000000000000001420207747400167225ustar00rootroot00000000000000phonopy-2.13.1/example/Al-hiphive/README.md000066400000000000000000000013461420207747400202050ustar00rootroot00000000000000# Calling hiphive through phonopys API The reference structures and vasprun.xml files for this example can be found in `reference_data`. First two training structures are generated with displacement amplitude of 0.03 phonopy -d --dim 5 5 5 --rd 2 -c reference_data/POSCAR_prim --amplitude 0.03 --random-seed 42 Next the vasprun.xml files for these two structures are used to create the `FORCE_SETS` phonopy -f reference_data/vasprun.xml-{001..2} Then, finally we can compute harmonic properties, e.g. DOS, via phonopy --hiphive -c phonopy_disp.yaml --mesh 40 -p And if you want to e.g. change the cutoff used in hiphive, it can be done via phonopy --hiphive -c phonopy_disp.yaml --mesh 40 -p --fc-calc-opt cutoff=5.0 phonopy-2.13.1/example/Al-hiphive/reference_data/000077500000000000000000000000001420207747400216515ustar00rootroot00000000000000phonopy-2.13.1/example/Al-hiphive/reference_data/POSCAR-001000066400000000000000000000173001420207747400230620ustar00rootroot00000000000000generated by phonopy 1.0 0.0000000000000000 10.0000000000000000 10.0000000000000000 10.0000000000000000 0.0000000000000000 10.0000000000000000 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-0.126787579950 -0.063364137128 0.022051385952 -0.053801045083 0.045500925174 0.061147941630 0.009736022203 -0.063395177210 0.057785032620 -0.032109334510 0.069754285260 -0.132960058887 0.092760609680 -0.017185355218 0.004138186381 0.135485167045 -0.000081820872 phonopy-2.13.1/example/Al2O3/000077500000000000000000000000001420207747400155545ustar00rootroot00000000000000phonopy-2.13.1/example/Al2O3/Al2O3.py000066400000000000000000000024701420207747400167510ustar00rootroot00000000000000"""Example by corundum Al2O3.""" import numpy as np import phonopy phonon = phonopy.load( unitcell_filename="POSCAR-unitcell", supercell_matrix=[2, 2, 1], log_level=1 ) print("Space group: %s" % phonon.symmetry.get_international_table()) # Example to obtain dynamical matrix dmat = phonon.get_dynamical_matrix_at_q([0, 0, 0]) print(dmat) # Example of band structure calculation bands = [] q_start = np.array([1.0 / 3, 1.0 / 3, 0]) q_end = np.array([0, 0, 0]) band = [] for i in range(51): band.append(q_start + (q_end - q_start) / 50 * i) bands.append(band) q_start = np.array([0, 0, 0]) q_end = np.array([1.0 / 3, 1.0 / 3, 1.0 / 2]) band = [] for i in range(51): band.append(q_start + (q_end - q_start) / 50 * i) bands.append(band) print("\nPhonon dispersion:") phonon.run_band_structure(bands, with_eigenvectors=True, labels=["X", r"$\Gamma$", "L"]) band_plot = phonon.plot_band_structure() band_plot.show() bs = phonon.get_band_structure_dict() distances = bs["distances"] frequencies = bs["frequencies"] qpoints = bs["qpoints"] for (qs_at_segments, dists_at_segments, freqs_at_segments) in zip( qpoints, distances, frequencies ): for q, d, f in zip(qs_at_segments, dists_at_segments, freqs_at_segments): print("# %f %f %f" % tuple(q)) print(("%s " + "%f " * len(f)) % ((d,) + tuple(f))) phonopy-2.13.1/example/Al2O3/BORN000066400000000000000000000006311420207747400162370ustar00rootroot00000000000000# epsilon and Z* of atoms 1 13 3.27649624 -0.00000000 0.00000000 -0.00000000 3.27649624 0.00000000 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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/Al2O3/README000066400000000000000000000007671420207747400164460ustar00rootroot00000000000000Corundum Al2O3. Forces were calculated in the 2x2x1 supercell of the hexagonal lattice by VASP with 500eV cutoff energy and 6x6x1 k-point mesh. Dielectric constant and Born effective charge tensors were calculated with the hexagonal unit cell. The Wyckoff positions are c and e, respectively, which can be found by % phonopy -c POSCAR-unitcell --symmetry --pa=auto The band structure is plotted using seekpath by % phonopy --nac --band auto -p seekpath can be installed by "pip install seekpath". phonopy-2.13.1/example/Al2O3/band.conf000066400000000000000000000000561420207747400173300ustar00rootroot00000000000000DIM = 2 2 1 PRIMITIVE_AXIS = auto BAND = auto phonopy-2.13.1/example/Al2O3/phonopy_disp.yaml000066400000000000000000000636241420207747400211660ustar00rootroot00000000000000phonopy: version: 2.7.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "POSCAR-unitcell" create_displacements: ".true." dim: "2 2 1" physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2" space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c" supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 1 ] primitive_cell: lattice: - [ 4.774226345298994, 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-0.0000000000 0.0066106250 0.0000000000 -0.0000000000 -0.0101093750 -0.0000000000 -0.0000000000 0.0066106250 0.0000000000 -0.0000000000 -0.0057793750 0.0000000000 -0.0000000000 0.0121106250 0.0000000000 -0.0000000000 0.0065006250 0.0052900000 0.0052900000 0.0058206250 -0.0058900000 -0.0058900000 0.0065006250 -0.0052900000 0.0052900000 0.0058206250 0.0058900000 -0.0058900000 0.0065006250 0.0052900000 -0.0052900000 0.0058206250 -0.0058900000 0.0058900000 0.0065006250 -0.0052900000 -0.0052900000 0.0058206250 0.0058900000 0.0058900000 phonopy-2.13.1/example/Cr-castep/README000066400000000000000000000022361420207747400174400ustar00rootroot00000000000000This is step-by-step example how to calculate phonon dispertion with CASTEP. Spin-polarization example. 1. Generate supercell based on structrural parameters given in unitcell.cell file by running: % phonopy -d --dim="2 2 2" --castep -c unitcell.cell In this example file unitcell.cell contains initial spin values in positions_frac BLOCK. As well as the value of the U parameter in LDA+U approximation. 2. Use make_displ_dirs.sh bash script to make directories with input files needed to calculate FORCES for supercells. % make_displ_dirs.sh supercell.param tail.cell Please note file supercell.param is the standart CASTEP file with paremeters (convergence criteria, Ecut, functional name etc.). The file with name tail.cell contains k-mesh description, U parameter value, symmetry operation E, and name of pseudopotential. 3. Run CASTEP calculation in displ-001 directory 4. Generate FORCE_SETS file by running: % phonopy --castep -f displ-001/supercell.castep 5. 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tail.cell" exit 1 fi for file in supercell-*; do fn=${file%.cell} num=${fn##*-} if [[ -d "displ-$num" ]]; then echo "Error directory displ-$num already exist" exit 1 fi echo "Making displ-$num directory" mkdir displ-$num cp $file displ-$num/supercell.cell cp $PARAM displ-$num/supercell.param cat $TAIL >> "displ-$num"/supercell.cell done phonopy-2.13.1/example/Cr-castep/tail.cell000066400000000000000000000013221420207747400203450ustar00rootroot00000000000000FIX_COM : true %BLOCK hubbard_u EV Cr d:4.000000 %ENDBLOCK hubbard_u QUANTISATION_AXIS : 1.000000 0.000000 0.000000 %BLOCK species_pot Cr ../Cr.upf %ENDBLOCK species_pot SYMMETRY_TOL : 0.000001 %BLOCK symmetry_ops # Symm. op. 1 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 %ENDBLOCK symmetry_ops kpoint_mp_grid : 8 8 8 kpoint_mp_offset : 0.00000000000000 0.00000000000000 0.00000000000000 phonopy-2.13.1/example/Cr-castep/unitcell.cell000066400000000000000000000142271420207747400212430ustar00rootroot00000000000000# CELL file written 13:29:38 (GMT+3.0) 25th June 2020 from run opt %BLOCK lattice_cart ANG 3.20276584921909 0.00000000000000 0.00000000000000 0.00000000000000 3.20276584686211 0.00000000000000 0.00000000000000 0.00000000000000 3.20276584686211 %ENDBLOCK lattice_cart %BLOCK cell_constraints 1 2 2 0 0 0 %ENDBLOCK cell_constraints %BLOCK positions_frac Cr 0.000000000000000 -0.000000000000000 0.000000000000000 SPIN= 5.000 Cr 0.500000000000000 0.500000000000000 0.500000000000000 SPIN=-5.000 %ENDBLOCK positions_frac FIX_ALL_IONS : true FIX_COM : true %BLOCK hubbard_u EV Cr d:4.000000 %ENDBLOCK hubbard_u QUANTISATION_AXIS : 1.000000 0.000000 0.000000 %BLOCK species_pot Cr ../Cr.upf %ENDBLOCK species_pot SYMMETRY_TOL : 0.001000 %BLOCK symmetry_ops # Symm. op. 1 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 2 I -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 # Symm. op. 3 4 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 4 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 # Symm. op. 5 m -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 6 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 7 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 # Symm. op. 8 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 # Symm. op. 9 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 # Symm. op. 10 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 # Symm. op. 11 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 12 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 # Symm. op. 13 2 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 # Symm. op. 14 4 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 # Symm. op. 15 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 # Symm. op. 16 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 %ENDBLOCK symmetry_ops kpoint_mp_grid : 8 8 8 kpoint_mp_offset : 0.500000000000000 0.500000000000000 0.500000000000000 phonopy-2.13.1/example/Cr/000077500000000000000000000000001420207747400153005ustar00rootroot00000000000000phonopy-2.13.1/example/Cr/FORCE_SETS000066400000000000000000000015071420207747400167220ustar00rootroot0000000000000016 1 1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.1325256200 -0.0000000000 -0.0000000000 0.0649838000 -0.0000000000 0.0000000000 -0.0046770000 -0.0000000000 0.0000000000 0.0076905400 -0.0000000000 0.0000000000 -0.0046770000 -0.0000000000 -0.0000000000 0.0076905400 -0.0000000000 -0.0000000000 0.0027645800 -0.0000000000 0.0000000000 0.0041234800 -0.0000000000 -0.0000000000 0.0070706300 0.0058273200 0.0058273200 0.0065860300 -0.0056186700 -0.0056186700 0.0070706300 -0.0058273200 0.0058273200 0.0065860300 0.0056186700 -0.0056186700 0.0070706300 0.0058273200 -0.0058273200 0.0065860300 -0.0056186700 0.0056186700 0.0070706300 -0.0058273200 -0.0058273200 0.0065860300 0.0056186700 0.0056186700 phonopy-2.13.1/example/Cr/POSCAR-unitcell000066400000000000000000000005431420207747400200310ustar00rootroot00000000000000 Cr 1.0 2.8126969436818903 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8126969436818903 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8126969436818903 Cr 2 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 phonopy-2.13.1/example/Cr/README000066400000000000000000000015371420207747400161660ustar00rootroot00000000000000This is an example to calculate phonon with possible symmetry breaking bycollinear magnetic moments. Supercells with displacements can be created by running following command: % phonopy -d --dim="2 2 2" --magmom="1 -1" -c POSCAR-unitcell A file named "MAGMOM" is created together with supercell POSCARs. In the MAGMOM file, a line of MAGMOM is written, which can be used in VASP INCAR. Running force calculation (350 eV, 0.1 eV smearing, 20x20x20 k-points for unit cell), we obtain vasprun.xml. With this, FORCE_SETS is created by % phonopy -f vasprun.xml Then phonon calculation is achieved by, e.g., % phonopy --dim="2 2 2" --pa="-1/2 1/2 1/2 1/2 -1/2 1/2 1/2 1/2 -1/2" -c POSCAR-unitcell --band="1/2 -1/2 1/2 0 0 0 1/4 1/4 1/4" --magmom="1 -1" -p In the phonon calculation, magmom option has to be specified to correctly recognize the symmetry breaking. phonopy-2.13.1/example/Cr/phonopy_disp.yaml000066400000000000000000000103551420207747400207030ustar00rootroot00000000000000phonopy: version: 2.7.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "POSCAR-unitcell" create_displacements: ".true." magmom: "1 -1" dim: "2 2 2" physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2" supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 2 ] primitive_cell: lattice: - [ 2.812696943681890, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.812696943681890, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.812696943681890 ] # c points: - symbol: Cr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 - symbol: Cr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 51.996100 reciprocal_lattice: # without 2pi - [ 0.355530659727235, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.355530659727235, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.355530659727235 ] # c* unit_cell: lattice: - [ 2.812696943681890, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.812696943681890, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.812696943681890 ] # c points: - symbol: Cr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 51.996100 reduced_to: 2 supercell: lattice: - [ 5.625393887363781, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.625393887363781, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.625393887363781 ] # c points: - symbol: Cr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 51.996100 reduced_to: 9 - symbol: Cr # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 51.996100 reduced_to: 9 - symbol: Cr # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 51.996100 reduced_to: 9 - symbol: Cr # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 51.996100 reduced_to: 9 - symbol: Cr # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 51.996100 reduced_to: 9 - symbol: Cr # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 51.996100 reduced_to: 9 - symbol: Cr # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 51.996100 reduced_to: 9 - symbol: Cr # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 51.996100 reduced_to: 9 displacements: - atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] phonopy-2.13.1/example/Cr/vasprun.xml.xz000066400000000000000000000446001420207747400201640ustar00rootroot00000000000000ý7zXZæÖ´F!t/å£å©0I=]ˇØÎf‘ƒÊý{3Ôé·Ú(1v%f M* m`¬õ¾åCÓWÖK£ Æ]ØSo.G‰OE}>r]oOh¿t˜“°üâ LGµ>2Ö|ôï†pŸò/&0 g^8µ€µ%ÙÜ.ömÇÓ+Z·¾…»5eæÉ²ûz„–%‹öî@£Z’—]É/Œ–-·Ubù•PRiXsbaD‘ZÑzhÀàfÚD²øgaV ¸U‚ÁKr¸ƒ¦<ôN/òX€¿k/)šl'E°4l~’®bÊæD‰ûóÇ31ÚÕ-mñò8ÅYÆ)s¬á{§ßq’^zû[È_êY3Á$«³ËžèlÒæBÃ9˜‡ãý+),õ±mâ#Í^¤{è®nÎáu|ÁôÂ3ïb^ÐÂ×3›ãïazx îO’¯]€VƒÞÓmóÊÌh9T¯½Bu*¦ åøzaÏnßÏà%k¤”vê,ƒmPŸ (¼5†^Byk:‰®|¬fËÛ$ÈK/â[rVl !áy\Ŧ%÷ZM©×ñÁ8?c…9/ÎÒ¦Yí®qWnƹŽi£¡¯¼àGH‚3;ynΛñ )ÆåØ@cª°Ÿ'y<`Ôû±ZÆG/>_•T¹<µó§„öÜ2‡\;ðùv}fqTɦ$ƒzˆ;BïþÄ >@¦¯ðNAÃhÐ]»ÖÆèaîž®XDøë[~L £Tiˆ½áº¦1c„lÞ¹ùÆ €ÅþDGÓ Æ‘­iþ)äBKìåa†ˆ‘)4imÚÕÐ8ql›eju»V×ñÎ˵®Ç X6±¶òN*Öå·Ýù0ŽàÀ\<{mϸÿ•lr/ð+“CҷϔΠ;_B,óC,KHLÊŒ´ømUý©wœkþÙï°AÐèÁYä³<)¾¢e\3\‘¬üïª2Ã`ô›÷jàÅmÙD¸ý®€p@ ZO ù ]ú>yks!\öà¸âÀ)À* "¡Ðœ›6°zCRnCE×é3PÆùÜúÎÁŸûépYgU,A*Ù²¹ÏÙ•˜¦o×Óâxí£Ü»gÃuGÆ•ÄÖ0Ý!¶ìy7 ÒN9³ÁD¸Åš2àK ÐÌ3@³3Ø»C;º,¸B$0cD¤˜Z»gC:¦½Ëõ®ßp/YÎÖm1$KÅ9–ðÛ.»°GtœšêúG& ×RÄgÛòôZʆQ°äQ-ñQR៘²<ŒÀ–Ï€X¿­Ü[îèkUmõ.¢ÞQpÆÿÙQj¬`bñÿÇ:¿!}ÊÛð+ªK õ¡b•æ\8¦åÚ‹0¬éÉÃs{Íž¤²bã ÒVXP©Rêá]ýµ®æk[¶»§§vUWèHÚ #3[$8ª™¬2i@PmøtòΈï”=DãõÆ7и€ÇnK|ÇðF±‹h7it¶í®}öåûJ_Ø×^l måŒÜk±’´r¦ ˜ „Kp@~Ä/½ÀŦ{jýƒöpÊïÄÖ#s¿%Ê@Ò¯zë¬{WÓ6uG¬ë} °Å]:Ã_Ò½bs’ç/üJžt<ÿÆ_z;Ð9Ù —7Iv­æÐev+„gü€“•eÎóÆÎN—)xšÅŠº†÷·âöfÈ }n-ppz×äì>Ξ¡ „±oíx ÑUÜmC–ÜJòú¸ÅýRoù”ÓSr(Žøi`)ÿjåÄ3±è­Îõâ[ÿm¯¸`˜`do,Z±äïA—a¡ê¸ê[†K0à»ÄÒL±>Ñ÷,¾V?-­B[@pæ&@ž´œ7ë˜X°"+æ½Vý0“³í¯òVe™Pra‡:øe‰®«€ š õeNT¤ ¦B„Ä.ÎÀë:±uË9û­ªs/‰xä:ޝ$Ji¨÷¸tRî° k=OçLŠ{¬&WË)«cÈY½yÿG]!Û{ö‡R€C& ?]‘°ªN¥"4u¬!{òiªX<ú Ü›;ø»@_CJˆ3ÆÔ@©äˆÇËtÚÂ#쩽º–¢K4Lrí$´¿5õ6‚§­€’Hb+¹vm9Ô1ñTœÛ Q…ëL% êo ØW*‰Š¯«g+¤ñÐ:v×Cû`O[„K0+ÜÝÙY÷Ïõä¢C7¢ 2¥Û8xR°¶{Ye'ý¨:üùܪd§¡¤áê”é—%CŽ€²¿:ŒÎý./Å"gîêø^Ip9Ô&€‘U…ý¯QKß:ÓÕˆ¿prºÀ›ÆhçºÔ?ÚžYvj’C=RGã„%O`¤‘|aü (ðkÿáoµ1 ”nÂ[Œf'@)xUX{þªkjêæ>¯]õM0¼((½' ÛÆ‹ž!f}þ[à·ÏGÙf¶Á$ ´„¶OÇðM‚ùM¤¢Œš rÿH2Ž€— $Å>»Ú ÔS¬f"RäâøsgI†%%´¥ ¬ƒiqì:°[ Æ$›‘4E6wKè…öü„}¢ÛÙ¢Kô¤›¥ér­LwÞ6*$ÜÓ{°e_5%“ ˆ†2¯Šì®á†8¹!/üh;(Aå¦?¹9$$¹ñXߌK;’b»¾9 æ‰~‚L§Á §„&㙵A‰^ù¾-oÌøœì`x›¢ÐÿöŒkáòñ†oγpd=¿Ï@òH˜èÌX.ŸÐé¸&Ï-ÂÛs3¯»_±ÎOë†Ð@D`ZÅ9©÷c{dŸè™O,‚ô1£õ*mS”„ðĬïx÷½ƒ2ˆ¹r(côðSÔe>çÜ~$‡KÇÆò>­AUcüÂáÿæCqæ”æçúkLµÇýø|'żÊî#&oÌjK>µ›§~€äOøÝWzXpê´+oߌ›‘ö­ LÅ,¢‚rh3‡Ÿ^ÝÞ_|M¦½œD¯°Æp¿1O$%‡Ø”5Sá÷¾i˜½ûç(¨»_ œ‚T‰v5 ¹ÅB7Y½ÝK4sšDÞZãÈuyT©Ìm²±sàNR)I´=M†§þY›`-»†<……$Jõûâ‡ð¸7Èù'þ0º‚tÍBR[ñ~Œ Å5=ã5Ræô ]RÒX lm@[Ùfw`m{äë"²#ÍûÕ´-8ð×9Mƒ4xo¿ ýAJaC4*ÁÅ|l4³ÇëAþ}k_Þ¢×_Ìÿ£x^C™Wéet½SÉ^NÏ^G›m›}V"Ð u2pξ¹Wô9q,Òª£\%Ñì¹ÖS b”wxœM®ï3›ðÞƒ~¢åo/§ØæŠžxC™©J(ËT§.ÉÀ%Î>¢è°°Ù85ÐÜ×eoýÛUE!ŸG=ˆéûÏ×+À¥lÏuðkÌ—nV›G"ƒâzlUWú&}z;a؂מVø-¶ wöU×#‚•W¥–€1¬Ü)®@+Bi\sµØ1v_)‘5¤Æ ;kƒˆõ–£R’â™'Ê‚¡:Z±¤•›NY8 :‹këÙæž)b¤kÈÁ ÿæá­OŒl4»Ã_˜±5\*{úõ0’¹{›r¬üX ˜Ò©üpŸ¡aq®Ô9‰Â€¢8b—¶Ù¤fLÕÒ$4ƒ²¦vŸ†…â+ î%‘ š­ïc‡6¬\g¦v£‚–¾ÂÄÅÒøÔ˜òNceŒó†7ÊJ’W¼Nž%£(ļ`Ê ¹äÕ€$“¬ÒøéÐ;!Þlè°Š²êœID÷óNIæ)¨ !n-¶S½ˆ‚l Ùc1k9ÿDÂfÜ[:Á#Ð…‡ hΜ˃æyØÍ7ø6ž‡øâç³…pÚ¸Jvà3ã%)Är>$½p_>µ‘ñÌî:óW«§:™¯Ž¢qóÔû¶/åöðMgßU‚££²3Ѓ­_n;d…ÎŽN¸ ÀŒ0. ¸Q3/ϳ…­¤eõå°¿Ù Ÿü¶¬Ž9¶ÊjÌrµ›Ã®¿šöÓŠL«…>¹è¦ÎQࢳaV­ Eê±ÐX¨Dà8È]Þ–¾âËG¥(‰µˆpD\áz{£P_î6'eø}ç™EÍX‹08_~áS®ÈFm…fÛ$;ñˆIC;‡-Ôògòkwú1žq‡ªeU¶ØY‰À£6±—M’‰-Œc'‘•SƒâMsÒG² þ5öË÷¡7ä05Í/ž-o+,÷2ñ,¬M=î–¯ A¡ÂNù”gÊ-¤ã¤_Žû–ξªœê“ÕÈKæm i¡Â*?ò2wÃÒ,/TtÑÍÌøWÓ¶³‘Ê!Í%˜ƒÊ] óÁK©¼æ⻃L)•Ä cOµ8«D¢^¬ 8^j'ô‘]Y,í‚hácòïF^õDQ.þ¶²hf72”…<–°4÷NcÇlÖgU•è¹miŠd%y[ ¿Æ¯÷a”‘•Õ'CŸÔâR¡¸Œ25O‡¥Ã1=`³hñ´jÚòO(øÀ8ÜÀ* òàMÏç蟃|¬NÕVk€½ÙÒž"nѶdpR?_ÇuÙŠ„« }KéPt‰p IžÈø§§P% ð6BPò)SÇ·ÇÞn†¾ÛS—«¥öíI ÂîpU¿»ÄÆ]¶‡ò²©Yð0Y«VÔ3Y‚*)ê K¦_/fÂü„e ŸAψùQGH¾«9CÅ*¾J;Ç6IŘB"RHYößœzl\@»>¢$ä Oú£àzfX tÂz…f  ÞJ¤T…™Bh ÀQ=?†¢Ì¾ ¨~äñU NŸh&§×U™õB¬ï_ÇdÃ-vÖý%Õð'?C¥à`/¢Hl˜èI"{>&EiSM¦[¿œŒ(bJQLo®³£¦Óaõ0ÛÌræ3h­N7M7ê? 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0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5055823600000000 Cu 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 phonopy-2.13.1/example/Cu-QHA/POSCAR-01000066400000000000000000000007371420207747400170510ustar00rootroot00000000000000 Cu 1.0 3.5297595500000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5297595500000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5297595500000001 Cu 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 phonopy-2.13.1/example/Cu-QHA/POSCAR-02000066400000000000000000000007371420207747400170520ustar00rootroot00000000000000 Cu 1.0 3.5536099999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5536099999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5536099999999999 Cu 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 phonopy-2.13.1/example/Cu-QHA/POSCAR-03000066400000000000000000000007371420207747400170530ustar00rootroot00000000000000 Cu 1.0 3.5771445300000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5771445300000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5771445300000000 Cu 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 phonopy-2.13.1/example/Cu-QHA/POSCAR-04000066400000000000000000000007371420207747400170540ustar00rootroot00000000000000 Cu 1.0 3.6003733900000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.6003733900000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.6003733900000001 Cu 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 phonopy-2.13.1/example/Cu-QHA/POSCAR-05000066400000000000000000000007371420207747400170550ustar00rootroot00000000000000 Cu 1.0 3.6233063200000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.6233063200000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.6233063200000002 Cu 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 phonopy-2.13.1/example/Cu-QHA/POSCAR-06000066400000000000000000000007371420207747400170560ustar00rootroot00000000000000 Cu 1.0 3.6459525699999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.6459525699999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.6459525699999999 Cu 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 phonopy-2.13.1/example/Cu-QHA/POSCAR-07000066400000000000000000000007371420207747400170570ustar00rootroot00000000000000 Cu 1.0 3.6683209400000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.6683209400000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.6683209400000001 Cu 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 phonopy-2.13.1/example/Cu-QHA/POSCAR-08000066400000000000000000000007371420207747400170600ustar00rootroot00000000000000 Cu 1.0 3.6904197900000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.6904197900000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.6904197900000000 Cu 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 phonopy-2.13.1/example/Cu-QHA/POSCAR-09000066400000000000000000000007371420207747400170610ustar00rootroot00000000000000 Cu 1.0 3.7122571000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.7122571000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.7122571000000000 Cu 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 phonopy-2.13.1/example/Cu-QHA/POSCAR-10000066400000000000000000000007371420207747400170510ustar00rootroot00000000000000 Cu 1.0 3.7338404800000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.7338404800000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.7338404800000000 Cu 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 phonopy-2.13.1/example/Cu-QHA/README000066400000000000000000000026061420207747400165760ustar00rootroot00000000000000Cu QHA example. VASP 5.4.4 was used with PBEsol as xc-functinal. PW-cutoff-energy 480 eV, Methefessel Paxton scheme with 0.2 eV smearing width, 16x16x16 k-point mesh for conventional unit cell, and 2x2x2 supercell were employed. To run example with temperature independent electronic energy, % phonopy-qha -p --tmax=1300 e-v.dat thermal_properties.yaml-{00..10} or with temperature dependent electronic free energy % phonopy-qha -p --tmax=1300 --efe fe-v.dat e-v.dat thermal_properties.yaml-{00..10} The format of fe-v.dat file as follows. The first column gives temperatures. The remaining columns are for electronic free energies with different volumes. The order of columns (except for temperature colunm) has to correspond to that of thermal_properties.yaml files to be passed to phonopy-qha command, i.e., thermal_properties.yaml-{00..10} in the above example. fe-v.dat was created from vasprun.xml's of unit cell electronic structure calculations by energy(sigma->0) - energy(T=0) + energy(T) - entropy(T) * T where energy(sigma->0) is that found in VASP result, and energy(T) and entropy(T) are computed at fixed electronic DOS and eigenvalues obtained from VASP results with Fermi-Dirac distribution. A script to do this is prepared. fe-v.dat and e-v.dat are created by % phonopy-vasp-efe --tmax=1500 vasprun.xml-{00..10} vasprun.xml-{00..10} are obtained by unzipping vasprun.xmls.tar.lzma. phonopy-2.13.1/example/Cu-QHA/e-v.dat000066400000000000000000000010061420207747400170700ustar00rootroot00000000000000# cell volume energy of cell other than phonon 43.0804791127649 -17.2788599300000 43.9779889420447 -17.3222749000000 44.8754989139109 -17.3433656900000 45.7730090104272 -17.3447976000000 46.6705189089890 -17.3284360400000 47.5680287743940 -17.2967389600000 48.4655386546724 -17.2508195400000 49.3630487614241 -17.1926333700000 50.2605586587267 -17.1235681600000 51.1580685636184 -17.0446799700000 52.0555787437377 -16.9575215500000 phonopy-2.13.1/example/Cu-QHA/fe-v.dat000066400000000000000000000676741420207747400172650ustar00rootroot00000000000000# volume: 43.08047896 43.97798894 44.87549882 45.77300889 46.67051887 47.56802885 48.46553883 49.36304881 50.26055878 51.15806876 52.05557874 # T(K) Free energies 0.0000 -17.27885993 -17.32227490 -17.34336569 -17.34479760 -17.32843604 -17.29673896 -17.25081954 -17.19263337 -17.12356816 -17.04467997 -16.95752155 10.0000 -17.27886659 -17.32228126 -17.34337279 -17.34481060 -17.32844885 -17.29675204 -17.25083261 -17.19264615 -17.12358094 -17.04469309 -16.95753464 20.0000 -17.27887453 -17.32228804 -17.34338499 -17.34482383 -17.32846353 -17.29676491 -17.25084547 -17.19265900 -17.12359399 -17.04470709 -16.95754774 30.0000 -17.27888419 -17.32229560 -17.34339959 -17.34483949 -17.32848220 -17.29677807 -17.25085834 -17.19267186 -17.12360842 -17.04472353 -16.95756194 40.0000 -17.27889495 -17.32230384 -17.34341521 -17.34485872 -17.32850420 -17.29679214 -17.25087134 -17.19268478 -17.12362507 -17.04474206 -16.95757776 50.0000 -17.27890637 -17.32231283 -17.34343201 -17.34488094 -17.32852841 -17.29680750 -17.25088472 -17.19269796 -17.12364366 -17.04476206 -16.95759548 60.0000 -17.27891828 -17.32232295 -17.34345048 -17.34490549 -17.32855407 -17.29682423 -17.25089876 -17.19271178 -17.12366370 -17.04478324 -16.95761539 70.0000 -17.27893070 -17.32233479 -17.34347104 -17.34493195 -17.32858078 -17.29684230 -17.25091370 -17.19272665 -17.12368493 -17.04480565 -16.95763769 80.0000 -17.27894383 -17.32234889 -17.34349390 -17.34496014 -17.32860834 -17.29686168 -17.25092969 -17.19274295 -17.12370736 -17.04482950 -16.95766239 90.0000 -17.27895805 -17.32236561 -17.34351909 -17.34498991 -17.32863673 -17.29688236 -17.25094691 -17.19276097 -17.12373114 -17.04485500 -16.95768938 100.0000 -17.27897379 -17.32238511 -17.34354657 -17.34502121 -17.32866597 -17.29690440 -17.25096553 -17.19278088 -17.12375642 -17.04488230 -16.95771848 110.0000 -17.27899149 -17.32240743 -17.34357626 -17.34505396 -17.32869617 -17.29692786 -17.25098574 -17.19280280 -17.12378332 -17.04491144 -16.95774951 120.0000 -17.27901146 -17.32243255 -17.34360807 -17.34508815 -17.32872743 -17.29695285 -17.25100771 -17.19282678 -17.12381193 -17.04494239 -16.95778233 130.0000 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SystemLabel Gr PAO.BasisSize sz SolutionMethod diagon MaxSCFIterations 120 SCF.MixAfterConvergence .false. MeshCutoff 400 Ry NumberOfSpecies 1 DM.UseSaveDM False ElectronicTemperature 0.02 eV %block ChemicalSpeciesLabel 1 6 C %endblock ChemicalSpeciesLabel %block kgrid_Monkhorst_Pack 30 0 0 0.0 0 30 0 0.0 0 0 1 0.0 %endblock Kgrid_Monkhorst_Pack NumberOfAtoms 2 LatticeConstant 1.000000 Ang AtomicCoordinatesFormat NotScaledCartesianAng %block LatticeVectors 2.55000000000000 0.00000000000000 0.00000000000000 -1.27500000000000 2.20836477965032 0.00000000000000 0.00000000000000 0.00000000000000 30.00000000000000 %endblock LatticeVectors AtomicCoordinatesFormat NotScaledCartesianAng %block AtomicCoordinatesAndAtomicSpecies 0.00000000000000 0.00000000000000 0.00000000000000 1 12.011000 1.27500000000000 0.73612159321677 0.00000000000000 1 12.011000 %endblock AtomicCoordinatesAndAtomicSpecies phonopy-2.13.1/example/Graphene-siesta/README000066400000000000000000000020161420207747400206320ustar00rootroot00000000000000This is an example of the Siesta interface. To create supercells with displacements: % phonopy --siesta -c Gr.fdf -d --dim="3 3 1" A perfect 3x3x1 supercell (supercell.fdf) and one 3x3x1 supercells (supercell-xxx.in) of the conventional unit cell written in Gr.fdf are created. In addition, disp.yaml file is created. After force calculation with the crystal structure in supercell-001.fdf, it is needed to create FORCE_SETS file by % phonopy --siesta -f disp-001/Gr.FA Here the .FA file contains the forces on atoms calculated by Siesta. The disp.yaml file has to be put in the current directory. Now you can run phonon calculation, e.g., % phonopy --siesta -c Gr.fdf -p --dim="3 3 1" --band="0.0 0.0 0.0 1/4 0.0 0.0 0.5 0.0 0.0 2/3 -1/3 1/2 1/3 -1/6 0.0 0.0 0.0 0.0" You can run the run_example.sh bash script to perform all the above commands and run the Siesta calculation (need to have Siesta installed). Be aware that this calculation is not converged and serves only to show the workflow of a siesta-phonopy calculation. phonopy-2.13.1/example/Graphene-siesta/disp-001/000077500000000000000000000000001420207747400212105ustar00rootroot00000000000000phonopy-2.13.1/example/Graphene-siesta/disp-001/Gr.FA000066400000000000000000000026251420207747400217750ustar00rootroot00000000000000 18 1 -0.160630715159 0.000022129661 -0.117029565525 2 0.013904321133 -0.000635004254 -0.002783938893 3 0.006033593624 0.003792892916 -0.002667666114 4 -0.005302250740 -0.006540073197 -0.002712592628 5 0.001335036108 0.011718467376 -0.002739454829 6 0.006045158152 0.000010094262 0.001244723790 7 -0.001439502916 -0.008841864821 -0.002768356138 8 0.006045301078 0.000011377309 0.001262253735 9 -0.002555148927 0.000516607376 -0.002682944816 10 0.065463382106 0.024429002958 0.046814749865 11 -0.001238341736 -0.004450110524 -0.007316931722 12 0.055547885402 -0.018600739401 0.047546920213 13 0.006428688965 -0.000567713058 0.003667294554 14 -0.007710376636 0.003725418801 -0.007302628603 15 -0.000022664889 0.000691178617 -0.007331859660 16 -0.004329322223 0.006225815921 0.003668998234 17 -0.003390917282 -0.005654737751 0.003665241986 18 0.023243972747 -0.005473732963 0.047183550197 phonopy-2.13.1/example/Graphene-siesta/run_example.sh000066400000000000000000000034411420207747400226300ustar00rootroot00000000000000# Commands to run this example head=" PAO.EnergyShift 0.1 eV DM.Tolerance 0.0001 DM.MixingWeight 0.2 Use.New.Diagk .true. SystemLabel Gr PAO.BasisSize sz SolutionMethod diagon MaxSCFIterations 120 SCF.MixAfterConvergence .false. MeshCutoff 400 Ry NumberOfSpecies 1 DM.UseSaveDM False ElectronicTemperature 0.02 eV %block ChemicalSpeciesLabel 1 6 C %endblock ChemicalSpeciesLabel " kgrid_uc=" %block kgrid_Monkhorst_Pack 30 0 0 0.0 0 30 0 0.0 0 0 1 0.0 %endblock Kgrid_Monkhorst_Pack " kgrid_sc=" %block kgrid_Monkhorst_Pack 10 0 0 0.0 0 10 0 0.0 0 0 1 0.0 %endblock Kgrid_Monkhorst_Pack " atoms_uc=" NumberOfAtoms 2 LatticeConstant 1.000000 Ang AtomicCoordinatesFormat NotScaledCartesianAng %block LatticeVectors 2.55000000000000 0.00000000000000 0.00000000000000 -1.27500000000000 2.20836477965032 0.00000000000000 0.00000000000000 0.00000000000000 30.00000000000000 %endblock LatticeVectors AtomicCoordinatesFormat NotScaledCartesianAng %block AtomicCoordinatesAndAtomicSpecies 0.00000000000000 0.00000000000000 0.00000000000000 1 12.011000 1.27500000000000 0.73612159321677 0.00000000000000 1 12.011000 %endblock AtomicCoordinatesAndAtomicSpecies " echo "$head" > Gr.fdf echo "$kgrid_uc" >> Gr.fdf echo "$atoms_uc" >> Gr.fdf phonopy --siesta -d --dim="3 3 1" -c Gr.fdf --amplitude=0.02 mkdir disp-001 cp C.psf supercell-001.fdf disp-001 cd disp-001 echo "$head" > Gr.fdf echo "$kgrid_sc" >> Gr.fdf echo "LatticeConstant 1.0 Bohr">> Gr.fdf echo "%include supercell-001.fdf" >> Gr.fdf #siesta < Gr.fdf cd .. phonopy --siesta -f disp-001/Gr.FA -c Gr.fdf cat > band.conf << EOF ATOM_NAME = C DIM = 3 3 1 BAND_POINTS = 50 BAND = 0.0 0.0 0.0 1/4 0.0 0.0 0.5 0.0 0.0 2/3 -1/3 1/2 1/3 -1/6 0.0 0.0 0.0 0.0 EOF phonopy --siesta -p band.conf -c Gr.fdf phonopy-2.13.1/example/LiF-nosym/000077500000000000000000000000001420207747400165515ustar00rootroot00000000000000phonopy-2.13.1/example/LiF-nosym/BORN000066400000000000000000000005401420207747400172330ustar00rootroot0000000000000014.400 2.01670663 0 0 0 2.01670663 0 0 0 2.01670663 1.05312 0 0 0 1.05312 0 0 0 1.05312 1.05312 0 0 0 1.05312 0 0 0 1.05312 1.05312 0 0 0 1.05312 0 0 0 1.05312 1.05312 0 0 0 1.05312 0 0 0 1.05312 -1.05426 0 0 0 -1.05426 0 0 0 -1.05426 -1.05426 0 0 0 -1.05426 0 0 0 -1.05426 -1.05426 0 0 0 -1.05426 0 0 0 -1.05426 -1.05426 0 0 0 -1.05426 0 0 0 -1.05426 phonopy-2.13.1/example/LiF-nosym/FORCE_SETS000066400000000000000000004462121420207747400202010ustar00rootroot0000000000000064 48 1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0351793900 0.0000000000 0.0000000000 0.0073702500 0.0000000000 0.0000000000 -0.0005858400 0.0000000000 0.0000000000 0.0006597400 0.0000000000 0.0000000000 -0.0005858400 0.0000000000 0.0000000000 0.0006597400 0.0000000000 0.0000000000 -0.0005237500 0.0000000000 0.0000000000 0.0005282300 0.0000000000 0.0000000000 -0.0022392400 -0.0000111000 -0.0000111000 0.0014338300 0.0000029900 0.0000029900 -0.0022392400 0.0000111000 -0.0000111000 0.0014338300 -0.0000029900 0.0000029900 -0.0022392400 -0.0000111000 0.0000111000 0.0014338300 0.0000029900 -0.0000029900 -0.0022392400 0.0000111000 0.0000111000 0.0014338300 -0.0000029900 -0.0000029900 0.0021138400 0.0000000000 0.0059025900 0.0021183400 0.0000000000 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0.0000000000 0.0005585900 0.0000289700 0.0000000000 -0.0065148300 -0.0046045000 0.0000000000 -0.0005585900 0.0000289700 0.0000000000 -0.0064358600 -0.0045765400 0.0000000000 -0.0005551300 0.0000217900 0.0000000000 0.0064358600 -0.0045765400 0.0000000000 0.0005551300 0.0000217900 0.0000000000 0.0000000000 0.0516371000 0.0000000000 0.0000000000 0.0015766400 0.0000000000 0.0000000000 0.0015766400 0.0000000000 0.0000000000 0.0005317000 0.0000000000 0.0000000000 -0.0046268100 0.0000000000 0.0000000000 -0.0018433200 0.0000000000 0.0000000000 -0.0018433200 0.0000000000 0.0000000000 -0.0005499900 phonopy-2.13.1/example/LiF-nosym/POSCAR000066400000000000000000000021461420207747400174660ustar00rootroot00000000000000Li F 1.00000000000000 4.0611030011359448 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0611030011359448 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0611030011359448 4 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/LiF-nosym/README000066400000000000000000000011611420207747400174300ustar00rootroot00000000000000This is an example of using --nosym option in LiF. The displacements are created by % phonopy -d --dim="2 2 2" --nosym 48 POSCARs are created. FORCE_SETS is created from the forces on atoms of these structures. Then DOS is calcualted by % phonopy -p --dim="2 2 2" --mp="20 20 20" --nosym where --nosym is probably required though it may work without --nosym. If non-analytical term correction is used, BORN file has to be created without considering symmetry. In the case of this example, 8 Born effective charge tensors (lines) have to be written in BORN file. % phonopy -p --dim="2 2 2" --mp="20 20 20" --nosym --nac phonopy-2.13.1/example/MgB2/000077500000000000000000000000001420207747400154635ustar00rootroot00000000000000phonopy-2.13.1/example/MgB2/FORCE_SETS000066400000000000000000000123121420207747400171010ustar00rootroot0000000000000054 2 1 0.0079439039403258 0.0000000000000000 0.0060740752536396 -0.0567291400 0.0000000000 -0.0437145000 0.0074057100 0.0000000000 -0.0008197500 0.0072239500 0.0000000000 -0.0007997100 0.0013216900 -0.0034442800 -0.0008001300 0.0013345900 0.0034812000 -0.0008117500 0.0002052800 0.0000007800 -0.0002117700 0.0013345900 -0.0034812000 -0.0008117500 0.0002052800 -0.0000007800 -0.0002117700 0.0013216900 0.0034442800 -0.0008001300 -0.0004109300 0.0000000000 0.0048858800 0.0000147200 0.0000000000 0.0005439300 -0.0000080800 0.0000000000 0.0005356900 -0.0000364700 -0.0000030800 0.0005375600 -0.0000107600 0.0000280600 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0.0000924200 0.0001589100 0.0000133900 0.0000682400 0.0002691200 -0.0004331100 0.0004282200 -0.0002833000 0.0001144500 -0.0001180000 0.0007836700 -0.0003601600 0.0009024300 0.0007558200 0.0003452300 -0.0007594600 -0.0005726100 -0.0044855800 0.0031847500 0.0003923900 0.0005574500 0.0001337700 -0.0004813200 -0.0003049900 0.0001595700 0.0079848700 -0.0049270700 0.0060205300 0.0001545800 -0.0000422800 0.0000651600 -0.0002716700 -0.0001206600 -0.0001128000 0.0002561800 0.0004258700 0.0004288700 0.0007378800 -0.0003361600 -0.0007566000 0.0008065100 0.0003768100 0.0008807300 -0.0005610100 0.0044479800 0.0031491600 19 0.0079439039403258 0.0000000000000000 0.0060740752536396 -0.0005500500 0.0026459600 0.0031424500 0.0001593800 -0.0000032100 0.0000341100 0.0013796500 0.0007155500 0.0000907100 0.0063933900 -0.0040038000 0.0079784900 0.0019424000 0.0014605000 -0.0018774400 -0.0004802700 -0.0002351300 0.0001636300 0.0002058700 0.0003879600 0.0005173400 0.0001604400 -0.0007212500 0.0000632300 -0.0002223800 -0.0001735500 -0.0001920700 -0.0005852100 -0.0027473900 0.0032053700 0.0014218500 -0.0007370600 0.0001189200 0.0001194300 -0.0000072500 0.0000495300 0.0019631900 -0.0014656800 -0.0018930800 0.0068570000 0.0043190100 0.0084946600 -0.0004847000 0.0002451500 0.0001628200 -0.0002109400 0.0001498100 -0.0001878000 0.0001520200 0.0007352300 0.0000833300 0.0001926300 -0.0004156900 0.0005156100 -0.1295616400 0.0011268000 -0.0602890600 0.0179348700 0.0000249000 -0.0018102600 0.0178534400 0.0001488400 -0.0017535900 0.0070707400 -0.0063441900 -0.0017476700 0.0071553600 0.0062281900 -0.0018156200 0.0036061600 0.0000086300 0.0021076800 0.0070473400 -0.0061895600 -0.0017763000 0.0036062600 -0.0000034500 0.0021077700 0.0071798900 0.0061353900 -0.0017875700 0.0010799900 -0.0000138200 0.0026449000 -0.0005387300 -0.0004803800 -0.0006064200 -0.0005028100 0.0004533700 -0.0005951100 -0.0001367000 -0.0002491400 -0.0005958800 -0.0001398100 0.0002428600 -0.0006056200 -0.0014911300 0.0000072500 0.0003366600 -0.0001451000 0.0006940300 -0.0006016100 -0.0014913700 -0.0000000500 0.0003365800 -0.0001312800 -0.0006814000 -0.0006000300 0.0273964000 -0.0086719300 0.0146686100 -0.0036875600 -0.0000776400 -0.0024241400 0.0256924100 0.0075268300 0.0148140600 0.0125226200 -0.0001632800 0.0147456000 -0.0046898000 -0.0012916400 0.0005580800 -0.0046901100 0.0012706200 0.0005364400 -0.0046347600 -0.0005346500 -0.0024233500 -0.0047449000 0.0006228300 -0.0024255200 -0.0024709700 0.0000268500 0.0005472800 -0.0003919400 0.0000915700 0.0026800800 0.0005122700 -0.0000020000 -0.0002971400 -0.0004046100 -0.0000983100 0.0026491400 -0.0002339200 0.0000060600 0.0026644000 0.0007778000 0.0009359700 0.0002969800 0.0007799900 -0.0009255800 0.0002910800 0.0011407900 0.0003750100 -0.0002949900 0.0011504300 -0.0003563500 -0.0002993600 -0.0008333200 0.0000082200 0.0002940900 phonopy-2.13.1/example/MgB2/MgB2.py000066400000000000000000000010321420207747400165600ustar00rootroot00000000000000"""Example of calculation of irreps of MgB2.""" import numpy as np import phonopy phonon = phonopy.load(unitcell_filename="POSCAR-unitcell", supercell_matrix=[3, 3, 2]) print("Space group: %s" % phonon.symmetry.get_international_table()) # Character table phonon.set_irreps([1.0 / 3, 1.0 / 3, 0], 1e-4) ct = phonon.get_irreps() band_indices = ct.get_band_indices() characters = np.rint(ct.get_characters()).real for bi, cts in zip(band_indices, characters): print("%s %s" % (np.array(bi) + 1, cts)) # phonon.show_character_table() phonopy-2.13.1/example/MgB2/POSCAR-unitcell000066400000000000000000000006431420207747400202150ustar00rootroot00000000000000 Mg B 1.0 3.0751691007292523 0.0000000000000000 0.0000000000000000 -1.5375845503646262 2.6631745621644800 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5270080068586522 1 2 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.3333333333333357 0.6666666666666643 0.5000000000000000 0.6666666666666643 0.3333333333333357 0.5000000000000000 phonopy-2.13.1/example/MgB2/README000066400000000000000000000004501420207747400163420ustar00rootroot00000000000000MgB2 example. Supercell dimension is 3x3x2. Forces were calculated using VASP with 500 eV cutoff energy, 0.2 eV smearing, and k-point mesh of 18x18x18 for the unit cell. % phonopy -f vasprun.xml-{001..002} % phonopy -p band.conf The band path is referred to Bohnen et al., PRL 86, 5771 (2001). phonopy-2.13.1/example/MgB2/band.conf000066400000000000000000000001441420207747400172350ustar00rootroot00000000000000DIM = 3 3 2 BAND = 0 0 0 1/3 1/3 0 1/2 0 0 0 0 0 0 0 1/2 1/3 1/3 1/2 1/2 0 1/2 0 0 1/2 phonopy-2.13.1/example/MgB2/phonopy_disp.yaml000066400000000000000000000233761420207747400210750ustar00rootroot00000000000000phonopy: version: 2.7.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: create_displacements: ".true." dim: "3 3 2" physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2" space_group: type: "P6/mmm" number: 191 Hall_symbol: "-P 6 2" supercell_matrix: - [ 3, 0, 0 ] - [ 0, 3, 0 ] - [ 0, 0, 2 ] primitive_cell: lattice: - [ 3.075169100729252, 0.000000000000000, 0.000000000000000 ] # a - [ -1.537584550364626, 2.663174562164480, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.527008006858652 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: B # 2 coordinates: [ 0.333333333333336, 0.666666666666664, 0.500000000000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500000000000000 ] mass: 10.811000 reciprocal_lattice: # without 2pi - [ 0.325185369403867, 0.187745860561851, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.375491721123701, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.283526433185122 ] # c* unit_cell: lattice: - [ 3.075169100729252, 0.000000000000000, 0.000000000000000 ] # a - [ -1.537584550364626, 2.663174562164480, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.527008006858652 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.333333333333336, 0.666666666666664, 0.500000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 supercell: lattice: - [ 9.225507302187758, 0.000000000000000, 0.000000000000000 ] # a - [ -4.612753651093879, 7.989523686493440, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.054016013717304 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: B # 19 coordinates: [ 0.111111111111112, 0.222222222222221, 0.250000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.444444444444445, 0.222222222222221, 0.250000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 21 coordinates: [ 0.777777777777779, 0.222222222222221, 0.250000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 22 coordinates: [ 0.111111111111112, 0.555555555555555, 0.250000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 23 coordinates: [ 0.444444444444445, 0.555555555555555, 0.250000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 24 coordinates: [ 0.777777777777779, 0.555555555555555, 0.250000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 25 coordinates: [ 0.111111111111112, 0.888888888888888, 0.250000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 26 coordinates: [ 0.444444444444445, 0.888888888888888, 0.250000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 27 coordinates: [ 0.777777777777779, 0.888888888888888, 0.250000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 28 coordinates: [ 0.111111111111112, 0.222222222222221, 0.750000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 29 coordinates: [ 0.444444444444445, 0.222222222222221, 0.750000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 30 coordinates: [ 0.777777777777779, 0.222222222222221, 0.750000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 31 coordinates: [ 0.111111111111112, 0.555555555555555, 0.750000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 32 coordinates: [ 0.444444444444445, 0.555555555555555, 0.750000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 33 coordinates: [ 0.777777777777779, 0.555555555555555, 0.750000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 34 coordinates: [ 0.111111111111112, 0.888888888888888, 0.750000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 35 coordinates: [ 0.444444444444445, 0.888888888888888, 0.750000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 36 coordinates: [ 0.777777777777779, 0.888888888888888, 0.750000000000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 37 coordinates: [ 0.222222222222221, 0.111111111111112, 0.250000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.555555555555555, 0.111111111111112, 0.250000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.888888888888888, 0.111111111111112, 0.250000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.222222222222221, 0.444444444444445, 0.250000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 41 coordinates: [ 0.555555555555555, 0.444444444444445, 0.250000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 42 coordinates: [ 0.888888888888888, 0.444444444444445, 0.250000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 43 coordinates: [ 0.222222222222221, 0.777777777777779, 0.250000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 44 coordinates: [ 0.555555555555555, 0.777777777777779, 0.250000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 45 coordinates: [ 0.888888888888888, 0.777777777777779, 0.250000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 46 coordinates: [ 0.222222222222221, 0.111111111111112, 0.750000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 47 coordinates: [ 0.555555555555555, 0.111111111111112, 0.750000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 48 coordinates: [ 0.888888888888888, 0.111111111111112, 0.750000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 49 coordinates: [ 0.222222222222221, 0.444444444444445, 0.750000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 50 coordinates: [ 0.555555555555555, 0.444444444444445, 0.750000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 51 coordinates: [ 0.888888888888888, 0.444444444444445, 0.750000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 52 coordinates: [ 0.222222222222221, 0.777777777777779, 0.750000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 53 coordinates: [ 0.555555555555555, 0.777777777777779, 0.750000000000000 ] mass: 10.811000 reduced_to: 37 - 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-0.0001301700 0.0000000000 -0.0011916700 0.0072840800 0.0000000000 -0.0101959800 0.0073169900 0.0000000000 0.0102886900 -0.0001182900 0.0000000000 -0.0011847700 -0.0001301700 0.0000000000 0.0011916700 0.0072840800 0.0101959800 0.0000000000 0.0073169900 -0.0102886900 0.0000000000 0.0072840800 -0.0101959800 0.0000000000 0.0073169900 0.0102886900 0.0000000000 -0.0001182900 0.0011847700 0.0000000000 -0.0001301700 -0.0011916700 0.0000000000 -0.0001182900 -0.0011847700 0.0000000000 -0.0001301700 0.0011916700 0.0000000000 phonopy-2.13.1/example/MgO/POSCAR-unitcell000066400000000000000000000021461420207747400201500ustar00rootroot00000000000000Mg O 1.00000000000000 4.2555564654942897 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.2555564654942888 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.2555564654942897 4 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/MgO/README000066400000000000000000000006261420207747400163020ustar00rootroot00000000000000This is an exmaple of rocksalt MgO phonon calculation. Forces were calculated using VASP with 500 eV cutoff energy and 4x4x4 k-point mesh for the conventional unit cell (POSCAR-unitcell). Phonon band structure is drawn using Seek-path installed (pip instasll seekpath), without non-analytical-term correction, % phonopy -p band.conf and with non-analytical-term correction % phonopy -p --nac band.conf phonopy-2.13.1/example/MgO/band.conf000066400000000000000000000000561420207747400171720ustar00rootroot00000000000000DIM = 2 2 2 PRIMITIVE_AXIS = auto BAND = auto phonopy-2.13.1/example/MgO/phonopy_disp.yaml000066400000000000000000000306241420207747400210220ustar00rootroot00000000000000phonopy: version: 2.7.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "POSCAR-unitcell" create_displacements: ".true." dim: "2 2 2" physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2" space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3" supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 2 ] primitive_cell: lattice: - [ 4.255556465494290, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.255556465494289, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.255556465494290 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.234986894923940, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.234986894923940, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.234986894923940 ] # c* unit_cell: lattice: - [ 4.255556465494290, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.255556465494289, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.255556465494290 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 supercell: lattice: - [ 8.511112930988579, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.511112930988578, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.511112930988579 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 displacements: - atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] phonopy-2.13.1/example/MgO/vaspruns.tar.lzma000066400000000000000000000116121420207747400207520ustar00rootroot00000000000000]€ÿÿÿÿÿÿÿÿ;JÍÊ7Å…HªìÝI4oˆÝ²º›5Ø@jŠ{m&Uw_˜ÿó˜±ÌÖ >6 mq ïÿÐÛSþY †|½IÿבµÔ`Ó¦’¹Sü@I[ ÷ÒžY<8Y• M·{ ƒ*¶m‰P33w*5Œ’\ñHTA¤ýÛ,»ñˆ†µŠŒïÜ•z'tÝõ€EÙuŸÇ»¿ÁQ Ó@ج®áÆsPG4$Ìø]µÞ]ûÚ¦7¦jä»/OXt>2ïŒYîäsÈãV†.BV3ÐüÀ@Þÿßæ:ÀÙñ^góÝé{aXŸüUMJÿ†ã²)ž‰Â.r²AÙ:@±ùŒltá‰*àµ:éøŸ[ß­˜ µ0u€0i0!EI8V;!@MˆþoxABñ`û›Äiá<^CÖóü€ìaG†‹šÝÊM\Vu%‰½îÃnùC °ÌdB/²¤É;’›RØ%–Ѝîöþ‹«PKšOxêI3ÂÔ箜c7„èn­®¤q œ1ï³hÜL¼²­ ³”tæHb <ÍýÌ¿:4´~ë`‹OR£±¢i ¿Þ¶.·òcZ]–]ŸD†ŠÔÊi¯Ï:ÿ`îÞezø•Õet’z„E’@CÑÈ ÝžçH~f^]¦,Yð3¤«aœ‚nã!„¿óÓ­º лCsn¨¡`lèRÊŒ¹.Ž.Û±Æv[UϹ“ÞTî íy22tè“+d&’n'?¤ìáð–MŒáhçiËáóªöï½¼ì û'wãßM 1‘áŸ$QHµàôükÙ<ËI½DO†Òþ£1 >JpT[›í–ñýQnßa¦,Tó_ \úo}ÄålåÑŽÿÇ–n“ÈÚ‰Åá)[Sç„ìrŽ3Ú}”÷ÀÊxÐnh'˜2mÅ ‚XêÕQ‰É´ó¿6ü>e¾o~ -WÏë‹•GmCë¨. í>÷`d\ËHñn•™¸ÃÕmQ\%WH{ÃÔA…ˆÅO­S-¾«ÉYŠgàXw©UÊŽØ@¼8D?W©œ©åwÉ@0Ëkç½¾1L£Äî‹^þö¦!ì\¹ùöEKžüŠ —Ð ”PD´¸éI,›sœí¿]Š˜§öØäñ"ÚAAtÊ^ÎD[ÍÂpíµ¢Øó¶9Æ•N³z’L¼„†W“iet ×Ë©õ¯Ã!—h hTÇçÀâ"R6JW‡<1¾ÇVÞav^NÔ.Ú^X[£qÇ.4ä'n²JÖúù•A²Òô„"A¨†m^ú5&"Õ#4] 8Ž%ŒÑרëpÜðrJŽW@}¿frLJI·î/Xe\êm¯êWPÎG)k:å7¨®|Ë›ÉËÿaᇟ{)Á— ( wµ×÷ÏÔpIÆÙ$a‹H‰i§7ìŠ_€Ym#ÿðÎ,*0 †Ð/ÜÝñtc"–>"{ÚÅ[ÀãÐD·‡þqн­ãxØVGæª6€¢¡$À"ö=ÎGÏÊI>¡…™‰J[¢â‰ÝØtðt@%±z’ºaªŽHÉ™’®@”$ïÊl¹*r2PpοR‚Ã~9Åø=’-,ïvó¯Ð¨6ŸXÁM¿ðt!]ðºÓ‚„¿.Våbœ+aÝ‘Uñµ÷M|˜çƒ1Žè:§È?^‘AŸwJ3ñùEšx\Mÿ£ÏXòã„8–¦‚!£G”·ç`”¸ö*L§h­ÌÂ’—r~ò$ǰ_Ó–óÉ|Ó7ZpÐØaýΈýWÂÁ;€¨ÕÒ)ýœÌd‹OÜ`ë+ü[ÕHºŸ;6n•,÷q59úè(^awÓùÒ5´ú§w~7ã߯ÅHÛvŸMX ùGJ€´U¡£î•;±æË·‚ÌÌÈ“°QÑ™ƒ5×݃QèÅúÇpò‰I¼V€+âÈk1…mS…–w—wˆÙ@Ê$„Ï5­„ªÿÅxBƒ öVŽfñ-%+!' -îaü¦³;·/­‘êÓuQØq0*rëUGdFéÀÖº e U„WeZíÖofÉmÚ_yòýSæ‰Ihy€'¾†J2ݤø|MhÄWWå8y`“¹uǘ8hMöè#q¥úO¸¼Óó%-Ê·%Ò–@vdZ9£äì»Ïž”ßo¥‰Ï»GÝ‹!‚8Œ”`Z³º„)g0 ` m„Êî‘·JÕÃ09QÍÔ—Í §oqT¡ŸjÅÈšˆïÕ9ž6fÆÎöYEØžhšÑÕ/TE9Å” âßúṘˆŽ×î¿ÊÎ$|KŠ…ãÛõåé6¥ö¹ý2ÏIWb‡vÛNxp¬µ@á3Rx±^¶„§Ì,îÎ]Þùë?¬›uN£‰† ðïùb¯^í[g‚ˆ‚´c.,挙X)BçHßÎ þeÕr^ÆÉîå«î¢›æw¢`õ…Àr~2Ë:qÒÍH‚³'lÝáX¬òo]e ÆÒ*&ΰ#º3q³¡?xæƒôs: ý#BKï©d*o ï šKâf}® C«ªÜ˜EÂP¨>0;¨-R¡²I¥…}kq¼¾•LR"áûáùJ<ÑË÷Íž„ì€blç‘:»Q¹ÂJEg§¾O”±r'ÄÎä£YÉ íîúÏBHÇéf2}GäÆ(Òòë]ë¶™øË›`ÚÉ?Ø ˜nˆ¬:LÈ™ùIì«f ý‘¥°Ÿvs|º®a™S‰´ƒ%™ÒN–¢îΓ½´«]Â;@1^=žŠÂÜÁƒ¯qÚO ¶‹TÌ ù …ONÌ=ÐÎ!]vúç†väß_bLáš@ÜZøª?T½Å‹/0Fx·÷Š|€/dùއ¢àçªeðµiÁ‹>÷+‡§g»,‰q2ßnÖ0¦¯÷=ËMÞY‹úõ–(ÛÒ½ü›ôXL£ÅXÔÆÎÈ,Åò»»#Ÿºeš6WMî§ÇÆ«iÿw§ àurÉd;RL«®—¹%ôœ|¤»ø‚D9föœ/àµox™Åª")AS¸pø¾qLä6pÇÑílÌ8â'-Ö¾¯"ÄíŽdÁßD›Èæ‰Àwcž_XµI'ņw3`Ûyµ¨)¿w÷ žØÃxIK§›a 4VMŠýõ0âÊ×ÙŠ+ØßÐŽŠþíšçS޾ÂLGœË‘{ƒÕ7¿Ë-þnL?–¤Ë‡Íë(zïOW[rDeKVý<öܵÙëDîA>®:© ž}ÝU&çEûÞÈE®y%[T&,DgÇ(o]jJjý‹êÙÎH£áá ³W?¡…û jj ¦&æ¶òJÏ$nÞ•˜‰UÇäú˜*ì4æZç©©öH¦<Åˆá …sœÞ;ç-u›ÎʧÄãvmì¦ØÔø1ßáy[*‘"“†ßÅjàà÷:LóG1i•#+Ìý6L„?ÂÁÝÎÛí¤^“˜ZÆhÖjÙÙ3²ÈÎþÍ¥][ŒÕ[~\xƒÄ†/³ñÄVÀ6Ì©·ü;*Ç5v`IA¶p“áDãPc®ÅâÔÅҲܒ ID7pûÒý]q\êP’lÑÙÅo kEÒ-Ù=®…;C!ß8X¹ž¸ ¼.Ÿ…Ôãç½êt\È/ÅJŽü€EˆQ"˜H§Äaµ_À,û#¦†³’úâÉOPDúˆ8ûð—™GÊð³ w«Âε>óO§Y‡ÙM #›“9èу®q‘4‰#3”ó½KìG-–4¡P…ðDå“ËÕ–v–×ÕH¯ÇöÔp.ý†²‹;×%ŽŸ'*dtò.Sö´a¦ÃÞí/È 0×ÛÌvÙD`ó¬Y+@÷Œ£»üiAÛÌO”ÕDìagg<µl ™þ¨8KäÞyc~ÇnáÙ_¸ÚµªÙ"›@á¨õ‘ ™~P¸Bž\ŽH4/bXlg^ôóíÆ° 9·ÕäUÈ1îráP¼RëuÐ\E7jq×8±.Á  P‘¶’WØEtc®´Kü¾v‹8ó^y¹|·,éÓ†º ]™r¼­ïØSL[eÅz¾²{2äÆš“syòGêSƒ¦ÿ?m0O2?à >ÔxG¿ºÂâã`l ÿÑ K2þýøá³s‚ÙZ LrAÆr¶9ö´‹`€®œ”;sló#.0v\ðn_5ÚRYs•\¨­—wà {YK­ªÞJD…]p n%©|¦eËØ¢ «ýú¯_`“cà°³¿¯ê+¸ƒFQ/Àô?!N •Q>HÆwØ1kï‹´`œÂ¼5oRyþay“^ÝOÕë¿Z09 Q裂5©”'Úi\5i‰Ubó ]»&˜»TY§Íª¸5‡¸OQqØö '©ƒ%âBžY¨zr­Ü%*Å„ ïMµm{t¤ œ±ŠbÈ5YüUæF9%Æi ):,é…GEÂ`t`¢EêUŒ/Lwú³N ào–q~E$dï_¿Õç õŽuz®»FÄ6CÓĬûQ2É3Í¢½ø‰Óš¥ª´n? 8E£¢Ú¶XÃèÖñš¥Sêv›vZoíð†‚ë…Ï_<‘‚)áÞ¦i)B#^~C<6ÝÓÖ1ö¬ô^9oÛÜúŒ’EiNO¥ *r©}ã§›Kõm…Mp°Kïqa´3í¨!hKiÖÔJZxì×j*tK‡ìÂTº¤¨(¬ø°ŽáÔbŒèm¯é†¿ú½²yDÒ?´a(qäX„“¢JnTüŒtÞcü‚âÔÕŒu€ Òa2£—€R…°ŒB ä§F5CäQx¾^Ͳ¼ÀŽøê€ïÒ6ʈ“‚Še¾Óm>ôñ³:ÌBkz[ÎiÛ8¹å2ÛSÅ#²‹ÀÌlµ5ª³}€3aÇ“:k×±¿òרU•;ÄÚsU—*a›º K¨&%#re “?W­!Õ õ[)Öt7íM÷^ôû&al>QÂìÍ é~Tæ, ‘à™µûŠG4Qææ:ö‰ÖêÿÃîÑ­©O)Ï] ¸ˆÄÑ$…{³H@Uáû˜¨AMЧÍàAÓ6äà1.! 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Atom Kind Element X Y Z 1 1 Na -0.00000139 -0.00000875 -0.00000875 2 1 Na -0.00000135 0.00000877 0.00000877 3 1 Na -0.00000139 0.00000875 -0.00000875 4 1 Na -0.00000135 -0.00000877 0.00000877 5 1 Na -0.00000139 -0.00000875 0.00000875 6 1 Na -0.00000135 0.00000877 -0.00000877 7 1 Na -0.00000139 0.00000875 0.00000875 8 1 Na -0.00000135 -0.00000877 -0.00000877 9 1 Na 0.00011013 -0.00000000 -0.00000000 10 1 Na 0.00011901 -0.00000000 -0.00000000 11 1 Na 0.00000109 0.00000000 -0.00000000 12 1 Na 0.00000113 0.00000000 -0.00000000 13 1 Na 0.00000109 -0.00000000 0.00000000 14 1 Na 0.00000113 -0.00000000 0.00000000 15 1 Na 0.00000001 0.00000000 0.00000000 16 1 Na 0.00000003 0.00000000 0.00000000 17 1 Na 0.00003360 0.00000020 -0.00000000 18 1 Na -0.00001920 -0.00000000 -0.00000000 19 1 Na 0.00003360 -0.00000020 -0.00000000 20 1 Na -0.00001920 0.00000000 -0.00000000 21 1 Na 0.00000393 0.00000001 0.00000000 22 1 Na -0.00000440 0.00000001 0.00000000 23 1 Na 0.00000393 -0.00000001 0.00000000 24 1 Na -0.00000440 -0.00000001 0.00000000 25 1 Na 0.00003360 -0.00000000 0.00000020 26 1 Na -0.00001920 -0.00000000 -0.00000000 27 1 Na 0.00000393 0.00000000 0.00000001 28 1 Na -0.00000440 0.00000000 0.00000001 29 1 Na 0.00003360 -0.00000000 -0.00000020 30 1 Na -0.00001920 -0.00000000 0.00000000 31 1 Na 0.00000393 0.00000000 -0.00000001 32 1 Na -0.00000440 0.00000000 -0.00000001 33 2 Cl -0.00049742 -0.00000000 -0.00000000 34 2 Cl 0.00003168 -0.00000000 -0.00000000 35 2 Cl -0.00001003 0.00000000 -0.00000000 36 2 Cl 0.00001408 0.00000000 -0.00000000 37 2 Cl -0.00001003 -0.00000000 0.00000000 38 2 Cl 0.00001408 -0.00000000 0.00000000 39 2 Cl -0.00000362 0.00000000 0.00000000 40 2 Cl 0.00000375 0.00000000 0.00000000 41 2 Cl -0.00001604 0.00000007 0.00000007 42 2 Cl 0.00001094 -0.00000001 -0.00000001 43 2 Cl -0.00001604 -0.00000007 0.00000007 44 2 Cl 0.00001094 0.00000001 -0.00000001 45 2 Cl -0.00001604 0.00000007 -0.00000007 46 2 Cl 0.00001094 -0.00000001 0.00000001 47 2 Cl -0.00001604 -0.00000007 -0.00000007 48 2 Cl 0.00001094 0.00000001 0.00000001 49 2 Cl 0.00002528 -0.00000000 0.00003998 50 2 Cl 0.00002539 -0.00000000 -0.00004029 51 2 Cl -0.00000038 0.00000000 0.00000412 52 2 Cl -0.00000041 0.00000000 -0.00000414 53 2 Cl 0.00002528 -0.00000000 -0.00003998 54 2 Cl 0.00002539 -0.00000000 0.00004029 55 2 Cl -0.00000038 0.00000000 -0.00000412 56 2 Cl -0.00000041 0.00000000 0.00000414 57 2 Cl 0.00002528 0.00003998 -0.00000000 58 2 Cl 0.00002539 -0.00004029 -0.00000000 59 2 Cl 0.00002528 -0.00003998 -0.00000000 60 2 Cl 0.00002539 0.00004029 -0.00000000 61 2 Cl -0.00000038 0.00000412 0.00000000 62 2 Cl -0.00000041 -0.00000414 0.00000000 63 2 Cl -0.00000038 -0.00000412 0.00000000 64 2 Cl -0.00000041 0.00000414 0.00000000 SUM OF ATOMIC FORCES 0.00000006 -0.00000000 0.00000000 0.00000006 phonopy-2.13.1/example/NaCl-CP2K/NaCl.inp000066400000000000000000000071141420207747400175760ustar00rootroot00000000000000@SET LATTICE 5.6412353936447603 ! whether to do kpoints or not ! without kpoints it will be significantly faster, ! but some crossings in the band structure will be missing @SET WITH_KP yes ! set the following to yes to do a cell optimization instead of energy/force calculation ! do NOT enable this when using this input file as template for phonopy! @SET DO_CELLOPT no &GLOBAL @IF $DO_CELLOPT == yes PROJECT NaCl-cellopt RUN_TYPE CELL_OPT @ENDIF @IF $DO_CELLOPT == no PROJECT NaCl RUN_TYPE ENERGY_FORCE @ENDIF PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_pob ! this is shipped with CP2K 7.0+ POTENTIAL_FILE_NAME ALL_POTENTIALS &QS EPS_DEFAULT 1e-12 ! We are using GAPW instead of the default GPW to prevent numerical ! noise due to the finite grid size in the integration schemes in CP2K ! together with the small displacements used to determine the forces. ! Alternatively one could increase the CUTOFF to >5000 (depends on basis set) ! to ensure that the higher exponents in the basis sets are well represented on the grid. METHOD GAPW &END QS &POISSON PERIODIC XYZ &END POISSON &SCF EPS_SCF 1e-07 MAX_SCF 80 SCF_GUESS ATOMIC &DIAGONALIZATION &END DIAGONALIZATION &END SCF @IF $WITH_KP == yes &KPOINTS SCHEME MONKHORST-PACK 8 8 8 FULL_GRID .FALSE. SYMMETRY .FALSE. &END KPOINTS @ENDIF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &MGRID REL_CUTOFF 80 CUTOFF 800 NGRIDS 6 &END MGRID &END DFT &SUBSYS &CELL A ${LATTICE} 0 0 B 0 ${LATTICE} 0 C 0 0 ${LATTICE} PERIODIC XYZ &END CELL &COORD SCALED .TRUE. Na 0.000000 0.000000 0.000000 Na 0.000000 0.500000 0.500000 Na 0.500000 0.000000 0.500000 Na 0.500000 0.500000 0.000000 Cl 0.500000 0.500000 0.500000 Cl 0.500000 0.000000 0.000000 Cl 0.000000 0.500000 0.000000 Cl 0.000000 0.000000 0.500000 &END COORD &KIND Na ELEMENT Na BASIS_SET pob-TZVP ! use an AE basis optimized for solids, any other (matching the pseudo) will work too, though POTENTIAL ALL ! one could also use a pseudopotentials (non-AE) ! while not strictly required, this should make the initial guess more accurate (Na+ Cl-) &BS &ALPHA N 3 L 0 NEL -2 &END ALPHA &BETA N 3 L 0 NEL -2 &END BETA &END BS &END KIND &KIND Cl ELEMENT Cl BASIS_SET pob-TZVP POTENTIAL ALL &BS &ALPHA N 3 L 1 NEL 2 &END ALPHA &BETA N 3 L 1 NEL 2 &END BETA &END BS &END KIND &END SUBSYS STRESS_TENSOR ANALYTICAL @IF $DO_CELLOPT == no &PRINT &STRESS_TENSOR ADD_LAST NUMERIC FILENAME stress_tensor &END STRESS_TENSOR &FORCES ADD_LAST NUMERIC FILENAME forces &END FORCES &END PRINT @ENDIF &END FORCE_EVAL @IF $DO_CELLOPT == yes &MOTION &CELL_OPT KEEP_ANGLES .TRUE. MAX_FORCE 1.0E-10 &END CELL_OPT &END MOTION @ENDIF phonopy-2.13.1/example/NaCl-CP2K/README.md000066400000000000000000000017351420207747400175330ustar00rootroot00000000000000# Example of the CP2K Phonopy interface for NaCl To create supercells with displacements: ```console $ phonopy --cp2k -c NaCl.inp -d --dim="2 2 2" ``` A perfect 2x2x2 supercell (`NaCl-supercell.inp`) and two 2x2x2 supercells (`NaCl-supercell-001.inp`, resp. `NaCl-supercell-002.inp`) of the conventional unit cell written in `NaCl.inp` are created. In addition, `phonopy_disp.yaml` file is created. The `amplitude` option is optionally specified for atomic displacement distance in Angstrom. After force the calculations with the crystal structures in NaCl-supercell-xxx.inp, it is needed to create `FORCE_SETS` file by running ```console $ phonopy --cp2k -f NaCl-supercell-001-forces-1_0.xyz NaCl-supercell-002-forces-1_0.xyz ``` Here the XYZ files are supposed to contain the forces on atoms calculated by CP2K. The `phonopy_disp.yaml` file has to be put in the current directory. Now you can run phonon calculation, e.g., ```console $ phonopy --cp2k -c NaCl.inp -p band.conf ``` phonopy-2.13.1/example/NaCl-CP2K/band.conf000066400000000000000000000001511420207747400200160ustar00rootroot00000000000000DIM = 2 2 2 PRIMITIVE_AXIS = AUTO BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5 phonopy-2.13.1/example/NaCl-CP2K/phonopy_disp.yaml000066400000000000000000000306751420207747400216600ustar00rootroot00000000000000phonopy: version: 2.4.2 calculator: cp2k frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "NaCl.inp" dim: "2 2 2" calculator: "cp2k" create_displacements: ".true." physical_unit: atomic_mass: "AMU" length: "Angstrom" force_constants: "hartree/Angstrom.au" supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 2 ] space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3" primitive_cell: lattice: - [ 5.641235393644760, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.641235393644760, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.641235393644760 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.177266135911749, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.177266135911749, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177266135911749 ] # c* unit_cell: lattice: - [ 5.641235393644760, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.641235393644760, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.641235393644760 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 8 supercell: lattice: - [ 11.282470787289521, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.282470787289521, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.282470787289521 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 displacements: - atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] phonopy-2.13.1/example/NaCl-CRYSTAL/000077500000000000000000000000001420207747400166705ustar00rootroot00000000000000phonopy-2.13.1/example/NaCl-CRYSTAL/README000066400000000000000000000025611420207747400175540ustar00rootroot00000000000000NaCl phonon dispersions with non-analytical correction CRYSTAL output file is crystal.o. This is the default file name for the CRYSTAL interface, so, the -c crystal.o parameter is not needed CRYSTAL output file crystal.o includes the Born effective charges and the dielectric tensor (from FREQCALC-INTENS-INTCPHF, see the input in the beginning of crystal.o) 1) Create displaced supercells: phonopy --crystal --dim="4 4 4" -d Complete CRYSTAL inputs can be prepared manually or with the help of a template (see TEMPLATE) 2) Create BORN file for non-analytical correction: phonopy-crystal-born > BORN 3) Run the supercell inputs with CRYSTAL Here supercell-001.o and supercell-002.o have been pre-calculated. 4) Collect forces: phonopy --crystal -f supercell-*o 5) Calculate phonon dispersion data into band.yaml and save band.pdf Take the non-analytical correction into account using --nac (see BORN file): phonopy --crystal --dim="4 4 4" -p -s --nac band.conf Plot the phonon dispersion in cm^{-1} units: (factor = CrystalToTHz * THzToCm = 15.633302 * 33.356410) phonopy --crystal --dim="4 4 4" -p -s --nac --factor=521.47083 band.conf Create a formatted plot (here band.yaml is in cm^{-1) units): phonopy-bandplot --fmin=0 --line --ylabel="Frequency (cm\$^{-1}\$)" --band-labels="`grep BAND_LABELS band.conf | cut -d= -f2-`" -o dispersion.pdf phonopy-2.13.1/example/NaCl-CRYSTAL/TEMPLATE000066400000000000000000000025601420207747400200310ustar00rootroot0000000000000011 5 0 0 5 2.0 1.0 4098.2003908 -.58535911879E-02 616.49374031 -.43647161872E-01 139.96644001 -.19431465884 39.073441051 -.48685065731 11.929847205 -.41881705137 0 0 3 2.0 1.0 20.659966030 .85949689854E-01 1.9838860978 -.56359144041 .64836323942 -.51954009048 0 0 1 1.0 1.0 0.32 1.0000000000 0 1 1 0.0 1.0 0.16 1.0 1.0 0 2 5 6.0 1.0 75.401862017 .154353625324E-01 17.274818978 .997382931840E-01 5.1842347425 .312095939659 1.6601211973 .492956748074 .51232528958 .324203983180 17 7 0 0 5 2.0 1.0 10449.827566 0.19708362484E-02 1571.7365221 0.14754727977E-01 357.12065523 0.66679112875E-01 100.25185935 0.17228924084 30.812727554 0.15883786100 0 0 3 2.0 1.0 51.923789434 -0.10009298909 5.7045760975 0.60841752753 2.3508376809 0.54352153355 0 0 1 2.0 1.0 0.49731621872 1.0000000000 0 1 1 0.0 1.0 0.21000000000 1.0 1.0 0 2 5 6.0 1.0 307.66790569 -0.87801484118E-02 72.102015515 -0.63563355471E-01 22.532680262 -0.24016428276 7.8991765444 -0.47798866557 2.8767268321 -0.38515850005 0 2 1 5.0 1.0 0.77358997479 1.0000000000 0 3 1 0.0 1.0 0.65000000000 1.0000000000 99 0 END DFT PBE0 END SHRINK 1 1 TOLINTEG 8 8 8 8 16 MAXCYCLE 60 FMIXING 80 EXCHSIZE 30000000 BIPOSIZE 30000000 phonopy-2.13.1/example/NaCl-CRYSTAL/band.conf000066400000000000000000000003571420207747400204500ustar00rootroot00000000000000BAND = 0 0 0 1/2 0 1/2 1/2 1/4 3/4 3/8 3/8 3/4 0 0 0 1/2 1/2 1/2 5/8 1/4 5/8 1/2 1/4 3/4 1/2 1/2 1/2 3/8 3/8 3/4, 5/8 1/4 5/8 1/2 0 1/2 BAND_LABELS = $\Gamma$ X W K $\Gamma$ L U W L K:U X BAND_POINTS = 101 phonopy-2.13.1/example/NaCl-CRYSTAL/crystal.o000066400000000000000000002737201420207747400205440ustar00rootroot00000000000000Date: 2018-06-10 13:56:01 Running on: compute-0-0 Temporary directory: /chemtemp/CRY_9310 Executable: /share/apps/chem/crystal/c17/bin/v1_0_2/Pcrystal Output: /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.o Input data crystal.d12 NaCl at the PBE0/SVP level of theory CRYSTAL 0 0 0 225 5.56981957 2 11 0.0 0.0 0.0 17 0.5 0.5 0.5 FREQCALC NUMDERIV 2 INTENS INTCPHF ENDINTCPHF ENDFREQ END 11 5 0 0 5 2.0 1.0 4098.2003908 -.58535911879E-02 616.49374031 -.43647161872E-01 139.96644001 -.19431465884 39.073441051 -.48685065731 11.929847205 -.41881705137 0 0 3 2.0 1.0 20.659966030 .85949689854E-01 1.9838860978 -.56359144041 .64836323942 -.51954009048 0 0 1 1.0 1.0 0.32 1.0000000000 0 1 1 0.0 1.0 0.16 1.0 1.0 0 2 5 6.0 1.0 75.401862017 .154353625324E-01 17.274818978 .997382931840E-01 5.1842347425 .312095939659 1.6601211973 .492956748074 .51232528958 .324203983180 17 7 0 0 5 2.0 1.0 10449.827566 0.19708362484E-02 1571.7365221 0.14754727977E-01 357.12065523 0.66679112875E-01 100.25185935 0.17228924084 30.812727554 0.15883786100 0 0 3 2.0 1.0 51.923789434 -0.10009298909 5.7045760975 0.60841752753 2.3508376809 0.54352153355 0 0 1 2.0 1.0 0.49731621872 1.0000000000 0 1 1 0.0 1.0 0.21000000000 1.0 1.0 0 2 5 6.0 1.0 307.66790569 -0.87801484118E-02 72.102015515 -0.63563355471E-01 22.532680262 -0.24016428276 7.8991765444 -0.47798866557 2.8767268321 -0.38515850005 0 2 1 5.0 1.0 0.77358997479 1.0000000000 0 3 1 0.0 1.0 0.65000000000 1.0000000000 99 0 END DFT PBE0 END SHRINK 8 8 TOLINTEG 8 8 8 8 16 MAXCYCLE 60 FMIXING 80 EXCHSIZE 30000000 BIPOSIZE 30000000 TOLDEE 9 END Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local PROCESS 0 OF 12 WORKING PROCESS 3 OF 12 WORKING PROCESS 4 OF 12 WORKING PROCESS 5 OF 12 WORKING PROCESS 1 OF 12 WORKING PROCESS 2 OF 12 WORKING PROCESS 6 OF 12 WORKING PROCESS 7 OF 12 WORKING PROCESS 8 OF 12 WORKING PROCESS 9 OF 12 WORKING PROCESS 10 OF 12 WORKING PROCESS 11 OF 12 WORKING ******************************************************************************* * * * CRYSTAL17 * * public : 1.0.1 - Feb 1st, 2017 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(2,6), I.J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * * M. RE'RAT(14), S. CASASSA(1,11) * * * * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * * * * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * * M.T. RUGGIERO(18) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * * (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) OXFORD E-RESEARCH CENTRE - OXFORD (UK) * * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * *(18) CAMBRIDGE UNIVERSITY - CAMBRIDGE (UK) * * * ******************************************************************************* EEEEEEEEEE STARTING DATE 10 06 2018 TIME 13:56:02.5 NaCl at the PBE0/SVP level of theory CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) CRYSTAL FAMILY : CUBIC CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL SPACE GROUP (CENTROSYMMETRIC) : F M 3 M LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA 5.56982 5.56982 5.56982 90.00000 90.00000 90.00000 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 2 INPUT COORDINATES ATOM AT. N. COORDINATES 1 11 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 17 5.000000000000E-01 5.000000000000E-01 5.000000000000E-01 ******************************************************************************* << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 3.93846 3.93846 3.93846 60.00000 60.00000 60.00000 43.197975 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 11 NA 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2 2 1 17 CL -5.00000000000E-01 -5.00000000000E-01 -5.00000000000E-01 NUMBER OF SYMMETRY OPERATORS : 48 ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP FRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQ FREQUENCY CALCULATION INFORMATION **** INPFREQ **** NUMERICAL DERIVATIVE OF GRADIENT OPTION 2 INFORMATION **** INPFREQ **** IR INTENSITIES EVALUATED THROUGH CPHF APPROACH INFORMATION **** INPFREQ **** NEW DEFAULT - IMPOSING ECKART CONDITIONS TO THE HESSIAN GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME= 43.197975 - DENSITY 2.228 g/cm^3 A B C ALPHA BETA GAMMA 3.93845719 3.93845719 3.93845719 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 2 - ATOMS IN THE UNIT CELL: 2 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 17 CL -5.000000000000E-01 5.000000000000E-01 5.000000000000E-01 TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL -1.0000 1.0000 1.0000 1.0000 -1.0000 1.0000 1.0000 1.0000 -1.0000 ******************************************************************************* CRYSTALLOGRAPHIC CELL (VOLUME= 172.79190008) A B C ALPHA BETA GAMMA 5.56981957 5.56981957 5.56981957 90.000000 90.000000 90.000000 COORDINATES IN THE CRYSTALLOGRAPHIC CELL ATOM X/A Y/B Z/C ******************************************************************************* 1 T 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 17 CL -5.000000000000E-01 5.000000000000E-01 5.000000000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 48 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME V INV ROTATION MATRICES TRANSLATORS 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2 2 0.00 1.00 0.00 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.00 3 3 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 4 4 0.00 0.00 1.00 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 6 5 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 7 8 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.00 8 7 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 9 10 -1.00 -1.00 -1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 10 9 0.00 0.00 1.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.00 11 12 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.00 0.00 12 11 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 13 13 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 14 14 -1.00 0.00 0.00 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 15 16 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 16 15 1.00 1.00 1.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00 17 17 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 18 18 0.00 0.00 -1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 19 21 0.00 0.00 -1.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 20 22 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 21 19 0.00 -1.00 0.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 22 20 0.00 -1.00 0.00 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.00 23 23 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 24 24 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 0.00 0.00 25 25 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 26 26 0.00 -1.00 0.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 27 27 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 28 28 0.00 0.00 -1.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 29 30 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 30 29 0.00 -1.00 0.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00 31 32 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.00 32 31 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 33 34 1.00 1.00 1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 34 33 0.00 0.00 -1.00 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 35 36 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 0.00 0.00 36 35 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 37 37 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 38 38 1.00 0.00 0.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.00 39 40 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 40 39 -1.00 -1.00 -1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 41 41 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 42 42 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 43 45 0.00 0.00 1.00 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.00 44 46 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 45 43 0.00 1.00 0.00 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 46 44 0.00 1.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.00 47 47 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 48 48 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.00 0.00 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.000000000000E+00 0.278490978500E+01 0.278490978500E+01 0.278490978500E+01 0.000000000000E+00 0.278490978500E+01 0.278490978500E+01 0.278490978500E+01 0.000000000000E+00 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 17 CL 2.784909785000E+00 2.784909785000E+00 2.784909785000E+00 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 NA 0.000 0.000 0.000 1 S 4.098E+03-5.854E-03 0.000E+00 0.000E+00 6.165E+02-4.365E-02 0.000E+00 0.000E+00 1.400E+02-1.943E-01 0.000E+00 0.000E+00 3.907E+01-4.869E-01 0.000E+00 0.000E+00 1.193E+01-4.188E-01 0.000E+00 0.000E+00 2 S 2.066E+01 8.595E-02 0.000E+00 0.000E+00 1.984E+00-5.636E-01 0.000E+00 0.000E+00 6.484E-01-5.195E-01 0.000E+00 0.000E+00 3 S 3.200E-01 1.000E+00 0.000E+00 0.000E+00 4- 7 SP 1.600E-01 1.000E+00 1.000E+00 0.000E+00 8- 10 P 7.540E+01 0.000E+00 1.544E-02 0.000E+00 1.727E+01 0.000E+00 9.974E-02 0.000E+00 5.184E+00 0.000E+00 3.121E-01 0.000E+00 1.660E+00 0.000E+00 4.930E-01 0.000E+00 5.123E-01 0.000E+00 3.242E-01 0.000E+00 2 CL 5.263 5.263 5.263 11 S 1.045E+04 1.971E-03 0.000E+00 0.000E+00 1.572E+03 1.475E-02 0.000E+00 0.000E+00 3.571E+02 6.668E-02 0.000E+00 0.000E+00 1.003E+02 1.723E-01 0.000E+00 0.000E+00 3.081E+01 1.588E-01 0.000E+00 0.000E+00 12 S 5.192E+01-1.001E-01 0.000E+00 0.000E+00 5.705E+00 6.084E-01 0.000E+00 0.000E+00 2.351E+00 5.435E-01 0.000E+00 0.000E+00 13 S 4.973E-01 1.000E+00 0.000E+00 0.000E+00 14- 17 SP 2.100E-01 1.000E+00 1.000E+00 0.000E+00 18- 20 P 3.077E+02 0.000E+00-8.780E-03 0.000E+00 7.210E+01 0.000E+00-6.356E-02 0.000E+00 2.253E+01 0.000E+00-2.402E-01 0.000E+00 7.899E+00 0.000E+00-4.780E-01 0.000E+00 2.877E+00 0.000E+00-3.852E-01 0.000E+00 21- 23 P 7.736E-01 0.000E+00 1.000E+00 0.000E+00 24- 28 D 6.500E-01 0.000E+00 0.000E+00 1.000E+00 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb ******************************************************************************* NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID NEW DEFAULT: DIIS ACCELERATOR ACTIVE USE KEYWORD NODIIS TO TURN IT OFF ******************************************************************************* INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 60 INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 30000000 INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 30000000 INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 9 WARNING **** READM2 **** PROBABLE LOSS IN FREQCALC ACCURACY; SCF TOL LT 10 ******************************************************************************* N. OF ATOMS PER CELL 2 COULOMB OVERLAP TOL (T1) 10** -8 NUMBER OF SHELLS 12 COULOMB PENETRATION TOL (T2) 10** -8 NUMBER OF AO 28 EXCHANGE OVERLAP TOL (T3) 10** -8 N. OF ELECTRONS PER CELL 28 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -8 CORE ELECTRONS PER CELL 20 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -16 N. OF SYMMETRY OPERATORS 48 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(PERDEW-BURKE-ERNZERHOF)[PERDEW-BURKE-ERNZERHOF] HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 25.0000 CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 ******************************************************************************* MAX NUMBER OF SCF CYCLES 60 CONVERGENCE ON DELTAP 10**-19 WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**- 9 SHRINK. FACT.(MONKH.) 8 8 8 NUMBER OF K POINTS IN THE IBZ 29 SHRINKING FACTOR(GILAT NET) 8 NUMBER OF K POINTS(GILAT NET) 29 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 8) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 2 0 0) 4-C( 3 0 0) 5-R( 4 0 0) 6-C( 1 1 0) 7-C( 2 1 0) 8-C( 3 1 0) 9-C( 4 1 0) 10-C( 5 1 0) 11-C( 6 1 0) 12-C( 7 1 0) 13-C( 2 2 0) 14-C( 3 2 0) 15-C( 4 2 0) 16-C( 5 2 0) 17-C( 6 2 0) 18-C( 3 3 0) 19-C( 4 3 0) 20-C( 5 3 0) 21-R( 4 4 0) 22-C( 3 2 1) 23-C( 4 2 1) 24-C( 5 2 1) 25-C( 4 3 1) 26-C( 5 3 1) 27-C( 6 3 1) 28-C( 5 4 1) 29-C( 6 4 2) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 5.2627168 5.2627168 -0.5969526 0.5969526 0.5969526 5.2627168 0.0000000 5.2627168 0.5969526 -0.5969526 0.5969526 5.2627168 5.2627168 0.0000000 0.5969526 0.5969526 -0.5969526 DISK SPACE FOR EIGENVECTORS (FTN 10) 43120 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.06 TCPU 0.02 MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 1547, F(G) IRR 863 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.07 TCPU 0.02 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 NA 6 2.7849 5.2627 2 CL -1 0 0 2 CL 0-1 0 2 CL 0 0-1 2 CL -1-1 0 2 CL -1 0-1 2 CL 0-1-1 1 NA 12 3.9385 7.4426 1 NA -1 0 0 1 NA 1 0 0 1 NA -1 0 1 1 NA 1 0-1 1 NA -1 1 0 1 NA 1-1 0 1 NA 0-1 0 1 NA 0 1 0 1 NA 0-1 1 1 NA 0 1-1 1 NA 0 0-1 1 NA 0 0 1 1 NA 8 4.8236 9.1153 2 CL 0 0 0 2 CL -1-1 1 2 CL -1 1-1 2 CL 1-1-1 2 CL -2 0 0 2 CL 0-2 0 2 CL 0 0-2 2 CL -1-1-1 1 NA 6 5.5698 10.5254 1 NA -1-1 1 1 NA 1 1-1 1 NA -1 1-1 1 NA 1-1 1 1 NA -1 1 1 1 NA 1-1-1 1 NA 24 6.2272 11.7678 2 CL 1 0-1 2 CL -1 0 1 2 CL 1-1 0 2 CL -1 1 0 2 CL 0 1-1 2 CL 0-1 1 2 CL -2 0 1 2 CL -2 1 0 2 CL 1 0-2 2 CL 1-2 0 2 CL 0-2 1 2 CL 0 1-2 2 CL -2-1 1 2 CL -2 1-1 2 CL -1-2 1 2 CL -1 1-2 2 CL 1-1-2 2 CL 1-2-1 2 CL -2-1 0 2 CL -2 0-1 2 CL -1-2 0 2 CL -1 0-2 2 CL 0-2-1 2 CL 0-1-2 1 NA 24 6.8216 12.8910 1 NA -2 0 1 1 NA 2 0-1 1 NA -2 1 0 1 NA 2-1 0 1 NA -2 1 1 1 NA 2-1-1 1 NA -1-1 0 1 NA 1 1 0 1 NA -1-1 2 1 NA 1 1-2 1 NA -1 0-1 1 NA 1 0 1 1 NA -1 0 2 1 NA 1 0-2 1 NA -1 2-1 1 NA 1-2 1 1 NA -1 2 0 1 NA 1-2 0 1 NA 0-2 1 1 NA 0 2-1 1 NA 0-1-1 1 NA 0 1 1 1 NA 0-1 2 1 NA 0 1-2 2 CL 6 2.7849 5.2627 1 NA 1 0 0 1 NA 0 1 0 1 NA 0 0 1 1 NA 1 1 0 1 NA 1 0 1 1 NA 0 1 1 2 CL 12 3.9385 7.4426 2 CL -1 0 0 2 CL 1 0 0 2 CL -1 0 1 2 CL 1 0-1 2 CL -1 1 0 2 CL 1-1 0 2 CL 0-1 0 2 CL 0 1 0 2 CL 0-1 1 2 CL 0 1-1 2 CL 0 0-1 2 CL 0 0 1 2 CL 8 4.8236 9.1153 1 NA 0 0 0 1 NA 1 1-1 1 NA 1-1 1 1 NA -1 1 1 1 NA 2 0 0 1 NA 0 2 0 1 NA 0 0 2 1 NA 1 1 1 2 CL 6 5.5698 10.5254 2 CL -1-1 1 2 CL 1 1-1 2 CL -1 1-1 2 CL 1-1 1 2 CL -1 1 1 2 CL 1-1-1 2 CL 24 6.2272 11.7678 1 NA -1 0 1 1 NA 1 0-1 1 NA -1 1 0 1 NA 1-1 0 1 NA 0-1 1 1 NA 0 1-1 1 NA 2 0-1 1 NA 2-1 0 1 NA -1 0 2 1 NA -1 2 0 1 NA 0 2-1 1 NA 0-1 2 1 NA 2 1-1 1 NA 2-1 1 1 NA 1 2-1 1 NA 1-1 2 1 NA -1 1 2 1 NA -1 2 1 1 NA 2 1 0 1 NA 2 0 1 1 NA 1 2 0 1 NA 1 0 2 1 NA 0 2 1 1 NA 0 1 2 2 CL 24 6.8216 12.8910 2 CL -2 0 1 2 CL 2 0-1 2 CL -2 1 0 2 CL 2-1 0 2 CL -2 1 1 2 CL 2-1-1 2 CL -1-1 0 2 CL 1 1 0 2 CL -1-1 2 2 CL 1 1-2 2 CL -1 0-1 2 CL 1 0 1 2 CL -1 0 2 2 CL 1 0-2 2 CL -1 2-1 2 CL 1-2 1 2 CL -1 2 0 2 CL 1-2 0 2 CL 0-2 1 2 CL 0 2-1 2 CL 0-1-1 2 CL 0 1 1 2 CL 0-1 2 2 CL 0 1-2 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.07 TCPU 0.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.07 TCPU 0.03 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 161046 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 11 NA 11.0000 0.0000 1.91000000 2 17 CL 17.0000 0.0000 0.99000000 SIZE OF GRID= 1405 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 0.24 TCPU 0.19 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 0.26 TCPU 0.21 EEEEEEEEEE INT_CALC TERMINATION DATE 10 06 2018 TIME 13:56:02.7 ******************************************************************************* NaCl at the PBE0/SVP level of theory CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 0.26 TCPU 0.21 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 11.0 SYMMETRY SPECIES S P N. ELECTRONS 11.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 4 2 NUMBER OF CLOSED SHELLS 2 1 OPEN SHELL OCCUPATION 1 0 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 11.0 8 -1.617022420E+02 1.616850159E+02 -2.000106541E+00 3.5E-06 NUCLEAR CHARGE 17.0 SYMMETRY SPECIES S P N. ELECTRONS 17.0 NUMBER OF PRIMITIVE GTOS 10 7 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 3 1 OPEN SHELL OCCUPATION 0 5 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 17.0 9 -4.593143321E+02 4.592599506E+02 -2.000118411E+00 1.9E-06 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 0.26 TCPU 0.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 0.38 TCPU 0.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 0.48 TCPU 0.44 NUMERICALLY INTEGRATED DENSITY 28.0000184307 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.52 TCPU 0.47 CYC 0 ETOT(AU) -6.219122428395E+02 DETOT -6.22E+02 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 0.52 TCPU 0.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.52 TCPU 0.47 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -3.2929450E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -2.8657628E-02 AU DIRECT ENERGY BAND GAP: 8.1807 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.53 TCPU 0.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 0.53 TCPU 0.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 0.65 TCPU 0.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 0.75 TCPU 0.70 NUMERICALLY INTEGRATED DENSITY 28.0000205335 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.80 TCPU 0.75 CYC 1 ETOT(AU) -6.221800615433E+02 DETOT -2.68E-01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 0.80 TCPU 0.75 DIIS TEST: 0.62523E-02 AT SCF CYCLE 1 - MIX 80 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.80 TCPU 0.75 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -3.0951443E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -1.5093163E-02 AU DIRECT ENERGY BAND GAP: 8.0116 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.81 TCPU 0.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 0.81 TCPU 0.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 0.93 TCPU 0.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.03 TCPU 0.98 NUMERICALLY INTEGRATED DENSITY 28.0000199298 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.08 TCPU 1.03 CYC 2 ETOT(AU) -6.221891946090E+02 DETOT -9.13E-03 tst 1.84E-04 PX 4.14E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.08 TCPU 1.03 DIIS TEST: 0.26996E-02 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.08 TCPU 1.03 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8453495E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8289699E-02 AU DIRECT ENERGY BAND GAP: 8.2403 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.09 TCPU 1.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.09 TCPU 1.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1.21 TCPU 1.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.31 TCPU 1.26 NUMERICALLY INTEGRATED DENSITY 28.0000187420 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.36 TCPU 1.31 CYC 3 ETOT(AU) -6.221961775671E+02 DETOT -6.98E-03 tst 7.80E-04 PX 7.60E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.36 TCPU 1.31 DIIS TEST: 0.96579E-06 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.36 TCPU 1.31 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8426003E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8884116E-02 AU DIRECT ENERGY BAND GAP: 8.2490 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.37 TCPU 1.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.37 TCPU 1.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1.49 TCPU 1.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.59 TCPU 1.54 NUMERICALLY INTEGRATED DENSITY 28.0000187317 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.64 TCPU 1.59 CYC 4 ETOT(AU) -6.221961787152E+02 DETOT -1.15E-06 tst 1.79E-07 PX 1.54E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.64 TCPU 1.59 DIIS TEST: 0.12652E-06 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.64 TCPU 1.59 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8449159E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8817334E-02 AU DIRECT ENERGY BAND GAP: 8.2535 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.65 TCPU 1.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.65 TCPU 1.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1.77 TCPU 1.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.87 TCPU 1.82 NUMERICALLY INTEGRATED DENSITY 28.0000187385 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.92 TCPU 1.87 CYC 5 ETOT(AU) -6.221961790454E+02 DETOT -3.30E-07 tst 2.42E-08 PX 3.75E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.92 TCPU 1.87 DIIS TEST: 0.15623E-08 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.92 TCPU 1.87 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8449036E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8839223E-02 AU DIRECT ENERGY BAND GAP: 8.2540 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.93 TCPU 1.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.93 TCPU 1.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2.05 TCPU 2.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2.15 TCPU 2.10 NUMERICALLY INTEGRATED DENSITY 28.0000187389 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2.20 TCPU 2.15 CYC 6 ETOT(AU) -6.221961790496E+02 DETOT -4.21E-09 tst 3.16E-10 PX 5.32E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2.20 TCPU 2.15 DIIS TEST: 0.88387E-12 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2.20 TCPU 2.15 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8448882E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8841973E-02 AU DIRECT ENERGY BAND GAP: 8.2541 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2.21 TCPU 2.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2.21 TCPU 2.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2.33 TCPU 2.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2.43 TCPU 2.38 NUMERICALLY INTEGRATED DENSITY 28.0000187389 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2.48 TCPU 2.43 CYC 7 ETOT(AU) -6.221961790496E+02 DETOT 5.46E-12 tst 7.20E-13 PX 2.14E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2.48 TCPU 2.43 DIIS TEST: 0.31599E-13 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2.48 TCPU 2.43 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8448859E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8842130E-02 AU DIRECT ENERGY BAND GAP: 8.2541 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2.49 TCPU 2.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2.49 TCPU 2.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2.61 TCPU 2.56 ::: PSEUDO TOTAL ENERGY -5.9006547119421E+02 ::: VIRIAL COEFFICIENT 1.0248477179365E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2.71 TCPU 2.66 NUMERICALLY INTEGRATED DENSITY 28.0000187389 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2.76 TCPU 2.71 CYC 8 ETOT(AU) -6.221961790496E+02 DETOT 2.68E-11 tst 5.11E-15 PX 2.14E-06 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -6.2219617904956E+02 CYCLES 8 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR TOTAL ENERGY(DFT)(AU)( 8) -6.2219617904956E+02 DE 2.7E-11 tester 5.1E-15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 2.76 TCPU 2.71 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8448858E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8842134E-02 AU DIRECT ENERGY BAND GAP: 8.2541 eV EIGENVECTORS IN FORTRAN UNIT 8 EEEEEEEEEE SCF TERMINATION DATE 10 06 2018 TIME 13:56:05.2 ********************************************************************* * ***************************************************************** * * * COUPLED-PERTURBED KOHN-SHAM CALCULATION (CPKS) * * * * REFERENCES TO BE QUOTED WHEN USING THIS MODULE: * * * * (1) M. Ferrero, M. Rerat, R. Orlando, R.Dovesi, * * * * J. Comput. Chem. 29 (2008), 1450; * * * * J. Chem. Phys. 128 (2008), 014110. * * * * (2) M. Ferrero, M. Rerat, B. Kirtman, R. Dovesi, * * * * J. Chem. Phys. 129 (2008), 244110. * * * ***************************************************************** * ********************************************************************* INFORMATION **** CP_DRIVER **** CONVERGENCE ON ALPHA: 10** -3 INFORMATION **** CP_DRIVER **** MAX NUMBER OF CPHF/CPKS CYCLES 200 INFORMATION **** CP_DRIVER **** CPHF/CPKS DAMPING PERCENTAGE: 60 STATIC FIELD (OR H*NU < 1E-15 HA) ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTION X ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 48 TO 1 NEW GRID IN RECIPROCAL SPACE ******************************************************************************* POINTS IN THE IBZ 260 SHRINKING FACTORS 8 8 8 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. ) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 0 1 0) 4-C( 7 7 7) 5-C( 0 0 1) 6-C( 2 0 0) 7-C( 0 2 0) 8-C( 6 6 6) 9-C( 0 0 2) 10-C( 3 0 0) 11-C( 0 3 0) 12-C( 5 5 5) 13-C( 0 0 3) 14-R( 4 0 0) 15-R( 0 4 0) 16-R( 4 4 4) 17-R( 0 0 4) 18-C( 1 1 0) 19-C( 0 1 1) 20-C( 1 0 1) 21-C( 2 1 0) 22-C( 1 2 0) 23-C( 6 6 7) 24-C( 7 7 1) 25-C( 0 2 1) 26-C( 1 0 2) 27-C( 1 7 7) 28-C( 2 0 1) 29-C( 0 1 2) 30-C( 6 7 6) 31-C( 7 6 6) 32-C( 7 1 7) 33-C( 3 1 0) 34-C( 1 3 0) 35-C( 5 5 6) 36-C( 7 7 2) 37-C( 0 3 1) 38-C( 1 0 3) 39-C( 2 7 7) 40-C( 3 0 1) 41-C( 0 1 3) 42-C( 5 6 5) 43-C( 6 5 5) 44-C( 7 2 7) 45-C( 4 1 0) 46-C( 1 4 0) 47-C( 4 4 5) 48-C( 7 7 3) 49-C( 0 4 1) 50-C( 1 0 4) 51-C( 3 7 7) 52-C( 4 0 1) 53-C( 0 1 4) 54-C( 4 5 4) 55-C( 5 4 4) 56-C( 7 3 7) 57-C( 5 1 0) 58-C( 1 5 0) 59-C( 3 3 4) 60-C( 7 7 4) 61-C( 0 5 1) 62-C( 1 0 5) 63-C( 4 7 7) 64-C( 5 0 1) 65-C( 0 1 5) 66-C( 3 4 3) 67-C( 4 3 3) 68-C( 7 4 7) 69-C( 6 1 0) 70-C( 1 6 0) 71-C( 2 2 3) 72-C( 7 7 5) 73-C( 0 6 1) 74-C( 1 0 6) 75-C( 5 7 7) 76-C( 6 0 1) 77-C( 0 1 6) 78-C( 2 3 2) 79-C( 3 2 2) 80-C( 7 5 7) 81-C( 7 1 0) 82-C( 1 1 2) 83-C( 0 7 1) 84-C( 1 0 7) 85-C( 6 7 7) 86-C( 1 2 1) 87-C( 2 2 0) 88-C( 0 2 2) 89-C( 2 0 2) 90-C( 3 2 0) 91-C( 2 3 0) 92-C( 5 5 7) 93-C( 6 6 1) 94-C( 0 3 2) 95-C( 2 0 3) 96-C( 1 6 6) 97-C( 3 0 2) 98-C( 0 2 3) 99-C( 5 7 5) 100-C( 7 5 5) 101-C( 6 1 6) 102-C( 4 2 0) 103-C( 2 4 0) 104-C( 4 4 6) 105-C( 6 6 2) 106-C( 0 4 2) 107-C( 2 0 4) 108-C( 2 6 6) 109-C( 4 0 2) 110-C( 0 2 4) 111-C( 4 6 4) 112-C( 6 4 4) 113-C( 6 2 6) 114-C( 5 2 0) 115-C( 2 5 0) 116-C( 3 3 5) 117-C( 6 6 3) 118-C( 0 5 2) 119-C( 2 0 5) 120-C( 3 6 6) 121-C( 5 0 2) 122-C( 0 2 5) 123-C( 3 5 3) 124-C( 5 3 3) 125-C( 6 3 6) 126-C( 6 2 0) 127-C( 2 2 4) 128-C( 0 6 2) 129-C( 2 0 6) 130-C( 4 6 6) 131-C( 2 4 2) 132-C( 3 3 0) 133-C( 0 3 3) 134-C( 3 0 3) 135-C( 4 3 0) 136-C( 3 4 0) 137-C( 4 4 7) 138-C( 5 5 1) 139-C( 0 4 3) 140-C( 3 0 4) 141-C( 1 5 5) 142-C( 4 0 3) 143-C( 0 3 4) 144-C( 4 7 4) 145-C( 7 4 4) 146-C( 5 1 5) 147-C( 5 3 0) 148-C( 3 3 6) 149-C( 0 5 3) 150-C( 3 0 5) 151-C( 2 5 5) 152-C( 3 6 3) 153-R( 4 4 0) 154-R( 0 4 4) 155-R( 4 0 4) 156-C( 3 2 1) 157-C( 1 2 7) 158-C( 1 3 2) 159-C( 2 1 3) 160-C( 1 7 6) 161-C( 2 7 1) 162-C( 6 5 7) 163-C( 6 7 1) 164-C( 5 7 6) 165-C( 7 6 5) 166-C( 1 7 2) 167-C( 1 6 7) 168-C( 4 2 1) 169-C( 1 3 7) 170-C( 4 5 6) 171-C( 7 6 2) 172-C( 1 4 2) 173-C( 2 1 4) 174-C( 2 7 6) 175-C( 3 7 1) 176-C( 7 1 3) 177-C( 5 6 4) 178-C( 6 4 5) 179-C( 6 2 7) 180-C( 6 4 7) 181-C( 5 7 1) 182-C( 3 4 2) 183-C( 2 1 6) 184-C( 4 7 6) 185-C( 7 6 4) 186-C( 1 6 2) 187-C( 1 5 7) 188-C( 7 1 5) 189-C( 2 3 4) 190-C( 4 2 3) 191-C( 6 2 1) 192-C( 5 2 1) 193-C( 1 4 7) 194-C( 3 4 5) 195-C( 7 6 3) 196-C( 1 5 2) 197-C( 2 1 5) 198-C( 3 7 6) 199-C( 4 7 1) 200-C( 7 1 4) 201-C( 4 5 3) 202-C( 5 3 4) 203-C( 6 3 7) 204-C( 4 3 1) 205-C( 2 3 7) 206-C( 1 4 3) 207-C( 3 1 4) 208-C( 1 6 5) 209-C( 3 7 2) 210-C( 5 4 7) 211-C( 5 6 1) 212-C( 4 7 5) 213-C( 7 5 4) 214-C( 2 7 3) 215-C( 1 5 6) 216-C( 5 3 1) 217-C( 2 4 7) 218-C( 3 4 6) 219-C( 6 5 2) 220-C( 1 5 3) 221-C( 3 1 5) 222-C( 2 6 5) 223-C( 4 7 2) 224-C( 7 2 4) 225-C( 4 6 3) 226-C( 6 3 4) 227-C( 5 2 6) 228-C( 5 3 7) 229-C( 4 6 1) 230-C( 4 5 2) 231-C( 3 2 6) 232-C( 3 7 5) 233-C( 7 5 3) 234-C( 2 6 3) 235-C( 1 4 6) 236-C( 6 1 4) 237-C( 2 4 5) 238-C( 5 2 4) 239-C( 6 3 2) 240-C( 6 3 1) 241-C( 2 3 5) 242-C( 1 6 3) 243-C( 3 1 6) 244-C( 3 6 5) 245-C( 3 5 2) 246-C( 5 2 7) 247-C( 5 6 3) 248-C( 2 7 5) 249-C( 7 5 2) 250-C( 2 5 3) 251-C( 3 5 6) 252-C( 5 4 1) 253-C( 1 5 4) 254-C( 4 1 5) 255-C( 4 3 7) 256-C( 3 7 4) 257-C( 7 4 3) 258-C( 6 4 2) 259-C( 2 6 4) 260-C( 4 2 6) GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 2.89 TCPU 2.83 MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 17397, F(G) IRR 6609 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 2.89 TCPU 2.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 2.89 TCPU 2.83 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 2.89 TCPU 2.83 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 161046 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 11 NA 11.0000 0.0000 1.91000000 2 17 CL 17.0000 0.0000 0.99000000 SIZE OF GRID= 40486 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 5.74 TCPU 5.68 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 5.76 TCPU 5.70 CYCLE 0 ALPHA 18.748541 EPSILON 1.808197 DELTA 1.8749E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7.54 TCPU 7.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 7.68 TCPU 7.62 DIIS TEST: 0.57526E+00 AT CPHF CYCLE 1 - MIX 60 % CYCLE 1 ALPHA 17.575123 EPSILON 1.757614 DELTA -1.1734E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 9.35 TCPU 9.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 9.49 TCPU 9.43 DIIS TEST: 0.13903E+00 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 2 ALPHA 18.779228 EPSILON 1.809520 DELTA 1.2041E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 11.16 TCPU 11.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 11.30 TCPU 11.23 DIIS TEST: 0.54978E-03 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 3 ALPHA 18.851674 EPSILON 1.812643 DELTA 7.2446E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 12.97 TCPU 12.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 13.11 TCPU 13.04 DIIS TEST: 0.59174E-07 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 4 ALPHA 18.850932 EPSILON 1.812611 DELTA -7.4168E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_SC TELAPSE 13.14 TCPU 13.07 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTION Y ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 48 TO 1 NEW GRID IN RECIPROCAL SPACE ******************************************************************************* POINTS IN THE IBZ 260 SHRINKING FACTORS 8 8 8 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. ) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 0 1 0) 4-C( 7 7 7) 5-C( 0 0 1) 6-C( 2 0 0) 7-C( 0 2 0) 8-C( 6 6 6) 9-C( 0 0 2) 10-C( 3 0 0) 11-C( 0 3 0) 12-C( 5 5 5) 13-C( 0 0 3) 14-R( 4 0 0) 15-R( 0 4 0) 16-R( 4 4 4) 17-R( 0 0 4) 18-C( 1 1 0) 19-C( 0 1 1) 20-C( 1 0 1) 21-C( 2 1 0) 22-C( 1 2 0) 23-C( 6 6 7) 24-C( 7 7 1) 25-C( 0 2 1) 26-C( 1 0 2) 27-C( 1 7 7) 28-C( 2 0 1) 29-C( 0 1 2) 30-C( 6 7 6) 31-C( 7 6 6) 32-C( 7 1 7) 33-C( 3 1 0) 34-C( 1 3 0) 35-C( 5 5 6) 36-C( 7 7 2) 37-C( 0 3 1) 38-C( 1 0 3) 39-C( 2 7 7) 40-C( 3 0 1) 41-C( 0 1 3) 42-C( 5 6 5) 43-C( 6 5 5) 44-C( 7 2 7) 45-C( 4 1 0) 46-C( 1 4 0) 47-C( 4 4 5) 48-C( 7 7 3) 49-C( 0 4 1) 50-C( 1 0 4) 51-C( 3 7 7) 52-C( 4 0 1) 53-C( 0 1 4) 54-C( 4 5 4) 55-C( 5 4 4) 56-C( 7 3 7) 57-C( 5 1 0) 58-C( 1 5 0) 59-C( 3 3 4) 60-C( 7 7 4) 61-C( 0 5 1) 62-C( 1 0 5) 63-C( 4 7 7) 64-C( 5 0 1) 65-C( 0 1 5) 66-C( 3 4 3) 67-C( 4 3 3) 68-C( 7 4 7) 69-C( 6 1 0) 70-C( 1 6 0) 71-C( 2 2 3) 72-C( 7 7 5) 73-C( 0 6 1) 74-C( 1 0 6) 75-C( 5 7 7) 76-C( 6 0 1) 77-C( 0 1 6) 78-C( 2 3 2) 79-C( 3 2 2) 80-C( 7 5 7) 81-C( 7 1 0) 82-C( 1 1 2) 83-C( 0 7 1) 84-C( 1 0 7) 85-C( 6 7 7) 86-C( 1 2 1) 87-C( 2 2 0) 88-C( 0 2 2) 89-C( 2 0 2) 90-C( 3 2 0) 91-C( 2 3 0) 92-C( 5 5 7) 93-C( 6 6 1) 94-C( 0 3 2) 95-C( 2 0 3) 96-C( 1 6 6) 97-C( 3 0 2) 98-C( 0 2 3) 99-C( 5 7 5) 100-C( 7 5 5) 101-C( 6 1 6) 102-C( 4 2 0) 103-C( 2 4 0) 104-C( 4 4 6) 105-C( 6 6 2) 106-C( 0 4 2) 107-C( 2 0 4) 108-C( 2 6 6) 109-C( 4 0 2) 110-C( 0 2 4) 111-C( 4 6 4) 112-C( 6 4 4) 113-C( 6 2 6) 114-C( 5 2 0) 115-C( 2 5 0) 116-C( 3 3 5) 117-C( 6 6 3) 118-C( 0 5 2) 119-C( 2 0 5) 120-C( 3 6 6) 121-C( 5 0 2) 122-C( 0 2 5) 123-C( 3 5 3) 124-C( 5 3 3) 125-C( 6 3 6) 126-C( 6 2 0) 127-C( 2 2 4) 128-C( 0 6 2) 129-C( 2 0 6) 130-C( 4 6 6) 131-C( 2 4 2) 132-C( 3 3 0) 133-C( 0 3 3) 134-C( 3 0 3) 135-C( 4 3 0) 136-C( 3 4 0) 137-C( 4 4 7) 138-C( 5 5 1) 139-C( 0 4 3) 140-C( 3 0 4) 141-C( 1 5 5) 142-C( 4 0 3) 143-C( 0 3 4) 144-C( 4 7 4) 145-C( 7 4 4) 146-C( 5 1 5) 147-C( 5 3 0) 148-C( 3 3 6) 149-C( 0 5 3) 150-C( 3 0 5) 151-C( 2 5 5) 152-C( 3 6 3) 153-R( 4 4 0) 154-R( 0 4 4) 155-R( 4 0 4) 156-C( 3 2 1) 157-C( 1 2 7) 158-C( 1 3 2) 159-C( 2 1 3) 160-C( 1 7 6) 161-C( 2 7 1) 162-C( 6 5 7) 163-C( 6 7 1) 164-C( 5 7 6) 165-C( 7 6 5) 166-C( 1 7 2) 167-C( 1 6 7) 168-C( 4 2 1) 169-C( 1 3 7) 170-C( 4 5 6) 171-C( 7 6 2) 172-C( 1 4 2) 173-C( 2 1 4) 174-C( 2 7 6) 175-C( 3 7 1) 176-C( 7 1 3) 177-C( 5 6 4) 178-C( 6 4 5) 179-C( 6 2 7) 180-C( 6 4 7) 181-C( 5 7 1) 182-C( 3 4 2) 183-C( 2 1 6) 184-C( 4 7 6) 185-C( 7 6 4) 186-C( 1 6 2) 187-C( 1 5 7) 188-C( 7 1 5) 189-C( 2 3 4) 190-C( 4 2 3) 191-C( 6 2 1) 192-C( 5 2 1) 193-C( 1 4 7) 194-C( 3 4 5) 195-C( 7 6 3) 196-C( 1 5 2) 197-C( 2 1 5) 198-C( 3 7 6) 199-C( 4 7 1) 200-C( 7 1 4) 201-C( 4 5 3) 202-C( 5 3 4) 203-C( 6 3 7) 204-C( 4 3 1) 205-C( 2 3 7) 206-C( 1 4 3) 207-C( 3 1 4) 208-C( 1 6 5) 209-C( 3 7 2) 210-C( 5 4 7) 211-C( 5 6 1) 212-C( 4 7 5) 213-C( 7 5 4) 214-C( 2 7 3) 215-C( 1 5 6) 216-C( 5 3 1) 217-C( 2 4 7) 218-C( 3 4 6) 219-C( 6 5 2) 220-C( 1 5 3) 221-C( 3 1 5) 222-C( 2 6 5) 223-C( 4 7 2) 224-C( 7 2 4) 225-C( 4 6 3) 226-C( 6 3 4) 227-C( 5 2 6) 228-C( 5 3 7) 229-C( 4 6 1) 230-C( 4 5 2) 231-C( 3 2 6) 232-C( 3 7 5) 233-C( 7 5 3) 234-C( 2 6 3) 235-C( 1 4 6) 236-C( 6 1 4) 237-C( 2 4 5) 238-C( 5 2 4) 239-C( 6 3 2) 240-C( 6 3 1) 241-C( 2 3 5) 242-C( 1 6 3) 243-C( 3 1 6) 244-C( 3 6 5) 245-C( 3 5 2) 246-C( 5 2 7) 247-C( 5 6 3) 248-C( 2 7 5) 249-C( 7 5 2) 250-C( 2 5 3) 251-C( 3 5 6) 252-C( 5 4 1) 253-C( 1 5 4) 254-C( 4 1 5) 255-C( 4 3 7) 256-C( 3 7 4) 257-C( 7 4 3) 258-C( 6 4 2) 259-C( 2 6 4) 260-C( 4 2 6) GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 13.27 TCPU 13.19 MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 17397, F(G) IRR 6609 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 13.27 TCPU 13.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 13.27 TCPU 13.19 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 13.27 TCPU 13.19 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 161046 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 11 NA 11.0000 0.0000 1.91000000 2 17 CL 17.0000 0.0000 0.99000000 SIZE OF GRID= 40486 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 16.12 TCPU 16.04 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 16.14 TCPU 16.06 CYCLE 0 ALPHA 18.748539 EPSILON 1.808197 DELTA 1.8749E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 17.92 TCPU 17.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 18.06 TCPU 17.98 DIIS TEST: 0.57526E+00 AT CPHF CYCLE 1 - MIX 60 % CYCLE 1 ALPHA 17.575121 EPSILON 1.757614 DELTA -1.1734E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 19.73 TCPU 19.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 19.87 TCPU 19.79 DIIS TEST: 0.13903E+00 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 2 ALPHA 18.779225 EPSILON 1.809520 DELTA 1.2041E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 21.54 TCPU 21.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 21.68 TCPU 21.60 DIIS TEST: 0.54978E-03 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 3 ALPHA 18.851672 EPSILON 1.812643 DELTA 7.2446E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 23.35 TCPU 23.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 23.50 TCPU 23.41 DIIS TEST: 0.59174E-07 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 4 ALPHA 18.850930 EPSILON 1.812611 DELTA -7.4168E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_SC TELAPSE 23.53 TCPU 23.44 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTION Z ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 48 TO 1 NEW GRID IN RECIPROCAL SPACE ******************************************************************************* POINTS IN THE IBZ 260 SHRINKING FACTORS 8 8 8 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. ) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 0 1 0) 4-C( 7 7 7) 5-C( 0 0 1) 6-C( 2 0 0) 7-C( 0 2 0) 8-C( 6 6 6) 9-C( 0 0 2) 10-C( 3 0 0) 11-C( 0 3 0) 12-C( 5 5 5) 13-C( 0 0 3) 14-R( 4 0 0) 15-R( 0 4 0) 16-R( 4 4 4) 17-R( 0 0 4) 18-C( 1 1 0) 19-C( 0 1 1) 20-C( 1 0 1) 21-C( 2 1 0) 22-C( 1 2 0) 23-C( 6 6 7) 24-C( 7 7 1) 25-C( 0 2 1) 26-C( 1 0 2) 27-C( 1 7 7) 28-C( 2 0 1) 29-C( 0 1 2) 30-C( 6 7 6) 31-C( 7 6 6) 32-C( 7 1 7) 33-C( 3 1 0) 34-C( 1 3 0) 35-C( 5 5 6) 36-C( 7 7 2) 37-C( 0 3 1) 38-C( 1 0 3) 39-C( 2 7 7) 40-C( 3 0 1) 41-C( 0 1 3) 42-C( 5 6 5) 43-C( 6 5 5) 44-C( 7 2 7) 45-C( 4 1 0) 46-C( 1 4 0) 47-C( 4 4 5) 48-C( 7 7 3) 49-C( 0 4 1) 50-C( 1 0 4) 51-C( 3 7 7) 52-C( 4 0 1) 53-C( 0 1 4) 54-C( 4 5 4) 55-C( 5 4 4) 56-C( 7 3 7) 57-C( 5 1 0) 58-C( 1 5 0) 59-C( 3 3 4) 60-C( 7 7 4) 61-C( 0 5 1) 62-C( 1 0 5) 63-C( 4 7 7) 64-C( 5 0 1) 65-C( 0 1 5) 66-C( 3 4 3) 67-C( 4 3 3) 68-C( 7 4 7) 69-C( 6 1 0) 70-C( 1 6 0) 71-C( 2 2 3) 72-C( 7 7 5) 73-C( 0 6 1) 74-C( 1 0 6) 75-C( 5 7 7) 76-C( 6 0 1) 77-C( 0 1 6) 78-C( 2 3 2) 79-C( 3 2 2) 80-C( 7 5 7) 81-C( 7 1 0) 82-C( 1 1 2) 83-C( 0 7 1) 84-C( 1 0 7) 85-C( 6 7 7) 86-C( 1 2 1) 87-C( 2 2 0) 88-C( 0 2 2) 89-C( 2 0 2) 90-C( 3 2 0) 91-C( 2 3 0) 92-C( 5 5 7) 93-C( 6 6 1) 94-C( 0 3 2) 95-C( 2 0 3) 96-C( 1 6 6) 97-C( 3 0 2) 98-C( 0 2 3) 99-C( 5 7 5) 100-C( 7 5 5) 101-C( 6 1 6) 102-C( 4 2 0) 103-C( 2 4 0) 104-C( 4 4 6) 105-C( 6 6 2) 106-C( 0 4 2) 107-C( 2 0 4) 108-C( 2 6 6) 109-C( 4 0 2) 110-C( 0 2 4) 111-C( 4 6 4) 112-C( 6 4 4) 113-C( 6 2 6) 114-C( 5 2 0) 115-C( 2 5 0) 116-C( 3 3 5) 117-C( 6 6 3) 118-C( 0 5 2) 119-C( 2 0 5) 120-C( 3 6 6) 121-C( 5 0 2) 122-C( 0 2 5) 123-C( 3 5 3) 124-C( 5 3 3) 125-C( 6 3 6) 126-C( 6 2 0) 127-C( 2 2 4) 128-C( 0 6 2) 129-C( 2 0 6) 130-C( 4 6 6) 131-C( 2 4 2) 132-C( 3 3 0) 133-C( 0 3 3) 134-C( 3 0 3) 135-C( 4 3 0) 136-C( 3 4 0) 137-C( 4 4 7) 138-C( 5 5 1) 139-C( 0 4 3) 140-C( 3 0 4) 141-C( 1 5 5) 142-C( 4 0 3) 143-C( 0 3 4) 144-C( 4 7 4) 145-C( 7 4 4) 146-C( 5 1 5) 147-C( 5 3 0) 148-C( 3 3 6) 149-C( 0 5 3) 150-C( 3 0 5) 151-C( 2 5 5) 152-C( 3 6 3) 153-R( 4 4 0) 154-R( 0 4 4) 155-R( 4 0 4) 156-C( 3 2 1) 157-C( 1 2 7) 158-C( 1 3 2) 159-C( 2 1 3) 160-C( 1 7 6) 161-C( 2 7 1) 162-C( 6 5 7) 163-C( 6 7 1) 164-C( 5 7 6) 165-C( 7 6 5) 166-C( 1 7 2) 167-C( 1 6 7) 168-C( 4 2 1) 169-C( 1 3 7) 170-C( 4 5 6) 171-C( 7 6 2) 172-C( 1 4 2) 173-C( 2 1 4) 174-C( 2 7 6) 175-C( 3 7 1) 176-C( 7 1 3) 177-C( 5 6 4) 178-C( 6 4 5) 179-C( 6 2 7) 180-C( 6 4 7) 181-C( 5 7 1) 182-C( 3 4 2) 183-C( 2 1 6) 184-C( 4 7 6) 185-C( 7 6 4) 186-C( 1 6 2) 187-C( 1 5 7) 188-C( 7 1 5) 189-C( 2 3 4) 190-C( 4 2 3) 191-C( 6 2 1) 192-C( 5 2 1) 193-C( 1 4 7) 194-C( 3 4 5) 195-C( 7 6 3) 196-C( 1 5 2) 197-C( 2 1 5) 198-C( 3 7 6) 199-C( 4 7 1) 200-C( 7 1 4) 201-C( 4 5 3) 202-C( 5 3 4) 203-C( 6 3 7) 204-C( 4 3 1) 205-C( 2 3 7) 206-C( 1 4 3) 207-C( 3 1 4) 208-C( 1 6 5) 209-C( 3 7 2) 210-C( 5 4 7) 211-C( 5 6 1) 212-C( 4 7 5) 213-C( 7 5 4) 214-C( 2 7 3) 215-C( 1 5 6) 216-C( 5 3 1) 217-C( 2 4 7) 218-C( 3 4 6) 219-C( 6 5 2) 220-C( 1 5 3) 221-C( 3 1 5) 222-C( 2 6 5) 223-C( 4 7 2) 224-C( 7 2 4) 225-C( 4 6 3) 226-C( 6 3 4) 227-C( 5 2 6) 228-C( 5 3 7) 229-C( 4 6 1) 230-C( 4 5 2) 231-C( 3 2 6) 232-C( 3 7 5) 233-C( 7 5 3) 234-C( 2 6 3) 235-C( 1 4 6) 236-C( 6 1 4) 237-C( 2 4 5) 238-C( 5 2 4) 239-C( 6 3 2) 240-C( 6 3 1) 241-C( 2 3 5) 242-C( 1 6 3) 243-C( 3 1 6) 244-C( 3 6 5) 245-C( 3 5 2) 246-C( 5 2 7) 247-C( 5 6 3) 248-C( 2 7 5) 249-C( 7 5 2) 250-C( 2 5 3) 251-C( 3 5 6) 252-C( 5 4 1) 253-C( 1 5 4) 254-C( 4 1 5) 255-C( 4 3 7) 256-C( 3 7 4) 257-C( 7 4 3) 258-C( 6 4 2) 259-C( 2 6 4) 260-C( 4 2 6) GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 23.65 TCPU 23.57 MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 17397, F(G) IRR 6609 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 23.65 TCPU 23.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 23.65 TCPU 23.57 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 23.65 TCPU 23.57 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 161046 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 11 NA 11.0000 0.0000 1.91000000 2 17 CL 17.0000 0.0000 0.99000000 SIZE OF GRID= 40486 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 26.50 TCPU 26.41 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 26.52 TCPU 26.43 CYCLE 0 ALPHA 18.748558 EPSILON 1.808198 DELTA 1.8749E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 28.29 TCPU 28.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 28.44 TCPU 28.35 DIIS TEST: 0.57526E+00 AT CPHF CYCLE 1 - MIX 60 % CYCLE 1 ALPHA 17.575143 EPSILON 1.757615 DELTA -1.1734E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 30.10 TCPU 30.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 30.25 TCPU 30.16 DIIS TEST: 0.13903E+00 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 2 ALPHA 18.779248 EPSILON 1.809521 DELTA 1.2041E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 31.92 TCPU 31.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 32.06 TCPU 31.97 DIIS TEST: 0.54979E-03 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 3 ALPHA 18.851694 EPSILON 1.812644 DELTA 7.2446E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 33.72 TCPU 33.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 33.87 TCPU 33.78 DIIS TEST: 0.59174E-07 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 4 ALPHA 18.850953 EPSILON 1.812612 DELTA -7.4167E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_SC TELAPSE 33.88 TCPU 33.79 ******************************************************************************* POLARIZABILITY (ALPHA), DIELECTRIC (EPSILON) AND FIRST-ORDER ELECTRIC SUSCEPTIBILITY (CHI(1)) TENSORS (INDEPENDENT COMPONENTS) FR.(eV) COMP. ALPHA(Re,Im) EPSILON(Re,Im) CHI(1) 0.000 XX 18.8509 0.0000 1.8126 0.0000 0.8126 0.000 XY 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 XZ 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 YY 18.8509 0.0000 1.8126 0.0000 0.8126 0.000 YZ 0.0000 0.0000 0.0000 0.0000 0.0000 0.000 ZZ 18.8510 0.0000 1.8126 0.0000 0.8126 DIELECTRIC TENSOR TENSOR IN PRINCIPAL AXES SYSTEM AA 1.812611E+00 BB 1.812611E+00 CC 1.812612E+00 REFRACTIVE INDICES AA 1.346332E+00 BB 1.346332E+00 CC 1.346333E+00 OPTICALLY ISOTROPIC CRYSTAL EPSILON=N**2=1+CHI(1)=1+ALPHA*4*PI/V, 4*PI/V= 0.04311 BOHR**(-3) ALPHA IN BOHR**3; EPSILON AND CHI(1) ARE DIMENSIONLESS. ******************************************************************************* SIZE OF GRID= 40486 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 36.89 TCPU 36.80 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) ******************************************************************************* FIRST HYPERPOLARIZABILITY (BETA) AND SECOND ELECTRIC SUSCEPTIBILITY (CHI(2)) TENSORS (INDEPENDENT COMPONENTS) COMPONENT BETA CHI(2) d(MKS) d(cgs) ******************************************************************************* XXX 0.0000E+00 ( -1.1200E-05) 0.0000E+00 0.0000E+00 0.0000E+00 XXY 0.0000E+00 ( -3.7317E-06) 0.0000E+00 0.0000E+00 0.0000E+00 XXZ 0.0000E+00 ( -3.7319E-06) 0.0000E+00 0.0000E+00 0.0000E+00 XYY 0.0000E+00 ( -7.6804E-06) 0.0000E+00 0.0000E+00 0.0000E+00 XYZ 0.0000E+00 ( 6.2059E-10) 0.0000E+00 0.0000E+00 0.0000E+00 XZZ 0.0000E+00 ( 1.1440E-05) 0.0000E+00 0.0000E+00 0.0000E+00 YYY 0.0000E+00 ( -2.3033E-05) 0.0000E+00 0.0000E+00 0.0000E+00 YYZ 0.0000E+00 ( -7.6794E-06) 0.0000E+00 0.0000E+00 0.0000E+00 YZZ 0.0000E+00 ( 1.1441E-05) 0.0000E+00 0.0000E+00 0.0000E+00 ZZZ 0.0000E+00 ( 3.4327E-05) 0.0000E+00 0.0000E+00 0.0000E+00 ******************************************************************************* CHI(2) = BETA*2PI/V BETA AND CHI(2) IN A.U.: [BETA] = M**(-1/2) L**(7/2) T [CHI(2)] = 1/F (L=LENGTH, M=MASS, T=TIME, F=FIELD INTENSITY) ELECTRIC SUSCEPTIBILITY IN THE SECOND HARMONIC GENERATION (SHG) CONVENTION IS: d(A.U.)= 1/2 CHI(2) d(MKS) = d(A.U.)/0.514220632 pm/V d(CGS) = d(A.U.)/(4PI*1.7152535) 10**(-7) esu FIELD INTENSITY: 1 A.U. = 0.514220632*10**(11) V/m = 1.7152535*10**7 esu BEWARE: CHI(2)=P/(E0*F**2) (MKS) CHI(2)=P/F**2 (CGS) WHERE P IS THE POLARIZATION VECTOR AND F IS THE APPLIED ELECTRIC FIELD. CONSISTENCY IS PRESERVED BY MULTIPLYING THE CGS VALUE TIMES THE PERMITTIVITY OF THE VACUUM, E0 (CONVERSION FACTORS FROM www.physics.nist.gov/constants). IN PARENTHESIS: BETA BEFORE SYMMETRIZATION. ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 36.90 TCPU 36.81 MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 1547, F(G) IRR 863 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 36.90 TCPU 36.81 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 36.91 TCPU 36.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 36.91 TCPU 36.82 COMPUTING IR TENSOR ALONG DIRECTION X COMPUTING IR TENSOR ALONG DIRECTION Y COMPUTING IR TENSOR ALONG DIRECTION Z TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT IR TENSOR TELAPSE 106.00 TCPU 105.84 ******************************************************************************* * * * * * FFFFF RRRR EEEE QQQ U U EEEE N N CCC Y Y * * F R R E Q Q U U E NN N C Y Y * * FFF RRRR EEEE Q Q U U EEEE N N N C Y * * F R R E Q QQ U U E N NN C Y * * F R R EEEE QQ Q UUU EEEE N N CCC Y * * * * * * CALCULATION OF PHONON FREQUENCIES AT THE GAMMA POINT. * * * * SYMMETRY IS EXPLOITED TO BUILD THE TOTAL HESSIAN MATRIX. * * (F. PASCALE PHD THESIS TURIN-PARIS 2002) * * * ******************************************************************************* * INTENSITIES COMPUTED VIA THE CPHF ANALYTICAL APPROACH * * * * REFERENCES TO BE QUOTED WHEN USING THIS MODULE: * * * * F. Pascale, C.M. Zicovich-Wilson, F. Lopez, B. Civalleri * * R. Orlando, R. Dovesi * * The calculation of the vibration frequencies of crystalline * * compounds and its implementation in the CRYSTAL code * * J. Comput. Chem. 25 (2004) 888-897 * * * * C.M. Zicovich-Wilson, F. Pascale, C. Roetti, V.R. Saunders, * * R. Orlando, R. Dovesi * * The calculation of the vibration frequencies of alpha-quartz: * * the effect of hamiltonian and basis set * * J. Comput. Chem. 25 (2004) 1873-1881 * ******************************************************************************* * * * FOR THE ANALYTICAL IR INTENSITIES MODULE PLEASE CITE: * * * * L. Maschio, B. Kirtman, R. Orlando, M. Rerat, * * Ab initio analytical infrared intensities for periodic systems * * through a coupled perturbed Hartree-Fock/Kohn-Sham method * * J. Chem. Phys. 137, 204113 (2012) * ******************************************************************************* ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION 1 NA 22.9898 2 CL 34.9689 INFORMATION CONCERNING THE SCF+GRADIENT CALCULATIONS REQUIRED FOR GENERATING FREQUENCIES. IN PRINCIPLE 3N+1 SCF + GRADIENT CALCULATIONS ARE REQUIRED; FOR EACH OF THEM THE REMAINING POINT SYMMETRY IS INDICATED. POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B STARTING FROM THE GRADIENT GENERATED BY DISPLACEMENT A. N LABEL SYMBOL DISPLACEMENT SYM. 1 EQUILIBRIUM GEOMETRY 48 2 1 NA DX GENERATED BY TRANSLATIONAL INVARIANCE 3 1 NA DY GENERATED BY TRANSLATIONAL INVARIANCE 4 1 NA DZ GENERATED BY TRANSLATIONAL INVARIANCE 5 2 CL DX 8 6 2 CL DY GENERATED FROM LINE X WITH OP 6 7 2 CL DZ GENERATED FROM LINE X WITH OP 5 USE OF RESIDUAL SYMMETRY AFTER DISPLACEMENT NUMERICAL GRADIENT COMPUTED WITH A DOUBLE DISPLACEMENT (+-DX) FOR EACH CARTESIAN COORDINATE WITH RESPECT TO THE EQUILIBRIUM CONFIGURATION DX= 0.003 ANGSTROM NUMBER OF IRREDUCIBLE ATOMS 2 NUMBER OF SCF+GRADIENT CALCULATIONS 3 ATOM SYMOP ORDER 1 48 6 2 48 6 ATOM : IRREDUCIBLE ATOM SYMOP : NUMBER OF SYMMETRY OPERATORS THAT DOESN'T MOVE THE IRREDUCIBLE ATOM ORDER : MAXIMUM ORDER AMONG THE OPERATORS OF THE IRREDUCIBLE ATOM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 106.01 TCPU 105.85 MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 1547, F(G) IRR 863 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 106.01 TCPU 105.85 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 106.01 TCPU 105.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 106.01 TCPU 105.85 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 161046 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 11 NA 11.0000 0.0000 1.91000000 2 17 CL 17.0000 0.0000 0.99000000 SIZE OF GRID= 1405 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 106.11 TCPU 105.96 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 106.14 TCPU 105.98 ******************************************************************************* NaCl at the PBE0/SVP level of theory CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 106.14 TCPU 105.98 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 11.0 SYMMETRY SPECIES S P N. ELECTRONS 11.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 4 2 NUMBER OF CLOSED SHELLS 2 1 OPEN SHELL OCCUPATION 1 0 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 11.0 8 -1.617022420E+02 1.616850159E+02 -2.000106541E+00 3.5E-06 NUCLEAR CHARGE 17.0 SYMMETRY SPECIES S P N. ELECTRONS 17.0 NUMBER OF PRIMITIVE GTOS 10 7 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 3 1 OPEN SHELL OCCUPATION 0 5 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 17.0 9 -4.593143321E+02 4.592599506E+02 -2.000118411E+00 1.9E-06 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 106.14 TCPU 105.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 106.26 TCPU 106.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 106.36 TCPU 106.20 NUMERICALLY INTEGRATED DENSITY 28.0000184307 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 106.40 TCPU 106.23 CYC 0 ETOT(AU) -6.219122428395E+02 DETOT -6.22E+02 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 106.40 TCPU 106.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 106.40 TCPU 106.24 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -3.2929450E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -2.8657628E-02 AU DIRECT ENERGY BAND GAP: 8.1807 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 106.40 TCPU 106.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 106.40 TCPU 106.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 106.53 TCPU 106.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 106.63 TCPU 106.47 NUMERICALLY INTEGRATED DENSITY 28.0000205335 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 106.67 TCPU 106.51 CYC 1 ETOT(AU) -6.221800615433E+02 DETOT -2.68E-01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 106.68 TCPU 106.51 DIIS TEST: 0.62523E-02 AT SCF CYCLE 1 - MIX 80 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 106.68 TCPU 106.51 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -3.0951443E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -1.5093163E-02 AU DIRECT ENERGY BAND GAP: 8.0116 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 106.68 TCPU 106.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 106.68 TCPU 106.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 106.81 TCPU 106.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 106.91 TCPU 106.74 NUMERICALLY INTEGRATED DENSITY 28.0000199298 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 106.95 TCPU 106.79 CYC 2 ETOT(AU) -6.221891946090E+02 DETOT -9.13E-03 tst 1.84E-04 PX 4.14E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 106.95 TCPU 106.79 DIIS TEST: 0.26996E-02 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 106.95 TCPU 106.79 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8453495E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8289699E-02 AU DIRECT ENERGY BAND GAP: 8.2403 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 106.96 TCPU 106.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 106.96 TCPU 106.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 107.08 TCPU 106.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 107.18 TCPU 107.02 NUMERICALLY INTEGRATED DENSITY 28.0000187420 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 107.23 TCPU 107.06 CYC 3 ETOT(AU) -6.221961775671E+02 DETOT -6.98E-03 tst 7.80E-04 PX 7.60E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 107.23 TCPU 107.06 DIIS TEST: 0.96579E-06 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 107.23 TCPU 107.07 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8426003E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8884116E-02 AU DIRECT ENERGY BAND GAP: 8.2490 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 107.24 TCPU 107.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 107.24 TCPU 107.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 107.36 TCPU 107.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 107.46 TCPU 107.30 NUMERICALLY INTEGRATED DENSITY 28.0000187317 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 107.50 TCPU 107.34 CYC 4 ETOT(AU) -6.221961787152E+02 DETOT -1.15E-06 tst 1.79E-07 PX 1.54E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 107.51 TCPU 107.34 DIIS TEST: 0.12652E-06 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 107.51 TCPU 107.34 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8449159E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8817334E-02 AU DIRECT ENERGY BAND GAP: 8.2535 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 107.51 TCPU 107.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 107.51 TCPU 107.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 107.64 TCPU 107.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 107.74 TCPU 107.57 NUMERICALLY INTEGRATED DENSITY 28.0000187385 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 107.78 TCPU 107.62 CYC 5 ETOT(AU) -6.221961790454E+02 DETOT -3.30E-07 tst 2.42E-08 PX 3.75E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 107.78 TCPU 107.62 DIIS TEST: 0.15623E-08 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 107.79 TCPU 107.62 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8449036E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8839223E-02 AU DIRECT ENERGY BAND GAP: 8.2540 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 107.79 TCPU 107.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 107.79 TCPU 107.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 107.92 TCPU 107.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 108.02 TCPU 107.85 NUMERICALLY INTEGRATED DENSITY 28.0000187389 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 108.06 TCPU 107.89 CYC 6 ETOT(AU) -6.221961790496E+02 DETOT -4.21E-09 tst 3.16E-10 PX 5.32E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 108.06 TCPU 107.89 DIIS TEST: 0.88387E-12 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 108.06 TCPU 107.89 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8448882E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8841973E-02 AU DIRECT ENERGY BAND GAP: 8.2541 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 108.07 TCPU 107.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 108.07 TCPU 107.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 108.19 TCPU 108.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 108.29 TCPU 108.12 NUMERICALLY INTEGRATED DENSITY 28.0000187389 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 108.34 TCPU 108.17 CYC 7 ETOT(AU) -6.221961790496E+02 DETOT 5.00E-12 tst 7.20E-13 PX 2.14E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 108.34 TCPU 108.17 DIIS TEST: 0.31599E-13 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 108.34 TCPU 108.17 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8448859E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8842130E-02 AU DIRECT ENERGY BAND GAP: 8.2541 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 108.34 TCPU 108.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 108.35 TCPU 108.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 108.47 TCPU 108.30 ::: PSEUDO TOTAL ENERGY -5.9006547119421E+02 ::: VIRIAL COEFFICIENT 1.0248477179365E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 108.57 TCPU 108.40 NUMERICALLY INTEGRATED DENSITY 28.0000187389 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 108.61 TCPU 108.45 CYC 8 ETOT(AU) -6.221961790496E+02 DETOT 2.65E-11 tst 5.11E-15 PX 2.14E-06 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -6.2219617904956E+02 CYCLES 8 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR TOTAL ENERGY(DFT)(AU)( 8) -6.2219617904956E+02 DE 2.6E-11 tester 5.1E-15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 108.61 TCPU 108.45 ******************************************************************************* * FORCE CALCULATION * ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 108.94 TCPU 108.77 INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 644184 INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 73000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 109.46 TCPU 109.29 CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL) ATOM X Y Z 1 11 4.555299888187E-16 -3.903127820948E-18 -3.825688644180E-32 2 17 -4.509040595494E-16 -1.517883041480E-18 3.825688644180E-32 RESULTANT FORCE 4.625929269272E-18 -5.421010862428E-18 0.000000000000E+00 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA TELAPSE 109.97 TCPU 109.80 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH FORCE CONSTANT MATRIX - NUMERICAL ESTIMATE HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MAX ABS(DGRAD): MAXIMUM ABSOLUTE GRADIENT DIFFERENCE WITH RESPECT TO THE CENTRAL POINT DE: ENERGY DIFFERENCE WITH RESPECT TO THE CENTRAL POINT (DE IS EXPECTED TO BE POSITIVE FOR ALL DISPLACEMENTS) ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM CENTRAL POINT -6.221961790496E+02 8 0.0000E+00 48 2 CL DX 1.2698E-04 -6.221961786887E+02 3 3.6088E-07 8 2 CL DX 1.2697E-04 -6.221961786889E+02 3 3.6064E-07 8 2 CL DY GENERATED FROM A PREVIOUS LINE 2 CL DZ GENERATED FROM A PREVIOUS LINE GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 122.01 TCPU 121.71 MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 1547, F(G) IRR 863 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 122.01 TCPU 121.71 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 122.01 TCPU 121.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 122.02 TCPU 121.71 ATOMIC BORN CHARGE TENSOR (UNITS OF e, ELECTRON CHARGE). DYNAMIC CHARGE = 1/3 * TRACE . ATOM 1 NA DYNAMIC CHARGE 1.023754 1 2 3 1 1.0238E+00 3.4466E-26 3.4466E-26 2 3.4466E-26 1.0238E+00 0.0000E+00 3 3.4466E-26 0.0000E+00 1.0238E+00 ATOM 2 CL DYNAMIC CHARGE -1.023754 1 2 3 1 -1.0238E+00 -3.4466E-26 -3.4466E-26 2 -3.4466E-26 -1.0238E+00 0.0000E+00 3 -3.4466E-26 0.0000E+00 -1.0238E+00 +++ SYMMETRY ADAPTION OF VIBRATIONAL MODES +++ SYMMETRY INFORMATION: K-LITTLE GROUP: CLASS TABLE, CHARACTER TABLE. IRREP-(DIMENSION, NO. IRREDUCIBLE SETS) [WARNINGS: (1) ONLY ACTIVE IRREPS ARE GENERATED AND LISTED. (2) ONLY RELEVANT CLASSES ARE CONSIDERED IN THE CHARACTER TABLE (3) SYMBOLS MAY NOT FULLY COINCIDE WITH THOSE FROM TEXT BOOKS.] (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING OF THE IRREPS (SEE MANUAL)) CLASS | GROUP OPERATORS (SEE SYMMOPS KEYWORD) -------------------------------------------------------------------- C2 | 2; 3; 4; C3 | 5; 11; 7; 9; 6; 12; 10; 8; C2' | 13; 14; 17; 18; 23; 24; C4 | 15; 16; 19; 20; 21; 22; I | 25; SGH | 26; 27; 28; S6 | 29; 35; 31; 33; 30; 36; 34; 32; SGD | 37; 38; 41; 42; 47; 48; S4 | 39; 40; 43; 44; 45; 46; IRREP/CLA E C2 C3 C2' C4 I SGH S6 SGD S4 ------------------------------------------------------------------------------- MULTIP | 1 3 8 6 6 1 3 8 6 6 ------------------------------------------------------------------------------- Fu | 3.00 -1.00 0.00 -1.00 1.00 -3.00 1.00 0.00 1.00 -1.00 Fu -(3, 2); BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES (UNITS OF e*M_E**(-1/2) ). e AND M_E ARE UNITS OF ELECTRON CHARGE AND MASS, RESPECTIVELY. MODE X Y Z 1 -0.65009E-18 -0.16804E-43 -0.16804E-43 2 -0.16804E-43 -0.65009E-18 0.00000E+00 3 -0.16804E-43 0.00000E+00 -0.65009E-18 4 -0.21675E-27 -0.64382E-02 0.00000E+00 5 -0.64382E-02 -0.21675E-27 -0.21675E-27 6 -0.21675E-27 0.00000E+00 -0.64382E-02 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH VIBRATIONAL CONTRIBUTIONS TO THE STATIC DIELECTRIC TENSOR (OSCILLATOR STRENGTHS) ARE PURE NUMBERS. THEY ARE COMPUTED FOR EACH nth MODE AS: f_(n,ij) = 1 / (4 * pi * eps0) * 4 * pi / V * Z_(n,i) * Z_(n,j) / nu_n**2 WHERE: 1/(4*pi*eps0) 1 A.U. [M*L**3*T**(-4)*C**(-2)] V CELL VOLUME (BOHR**3) [L**3] Z_(n,i) ith COMPONENT OF BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES ( e*M_E**(-1/2) ) [C*T*M**(-1/2)] nu_n FREQUENCY (HARTREE) [T**(-1)] e, M_E UNITS OF ELECTRON CHARGE AND MASS, RESPECTIVELY M, L, T, C MASS, LENGTH, TIME, CURRENT, RESPECTIVELY HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MODE CARTESIAN AXES SYSTEM 4 0.00000 0.00000 0.00000 0.00000 2.01716 0.00000 0.00000 0.00000 0.00000 5 2.01716 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.01716 SUM TENSOR OF THE VIBRATIONAL CONTRIBUTIONS TO THE' STATIC DIELECTRIC TENSOR 2.01716 0.00000 0.00000 0.00000 2.01716 0.00000 0.00000 0.00000 2.01716 INTEGRATED IR INTENSITIES, IN UNITS OF KM/MOL, ARE COMPUTED UNDER THE HYPOTHESIS OF ISOTROPIC RESPONSE (I.E. POWDER SAMPLE): INTENS_n = 1 / (4 * pi * eps0) * pi * N_AV / 3 / c**2 * * d_n * ( Z_(n,x)**2 + Z_(n,y)**2 + Z_(n,z)**2 ) = 0.17770712E+07 * d_n * ( Z_(n,x)**2 + Z_(n,y)**2 + Z_(n,z)**2 ) WHERE: 1/(4*pi*eps0) 1 A.U. [M*L**3*T**(-4)*C**(-2)] N_AV AVOGADRO'S NUMBER [QM**(-1)] c SPEED OF LIGHT [L*T**(-1)] d_n DEGENERACY OF THE MODE Z_(n,x) xth COMPONENT OF BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES ( e*M_E**(-1/2) ) [C*T*M**(-1/2)] M,L,T,C,QM MASS, LENGTH, TIME, CURRENT, QUANTITY OF MATTER, RESPECTIVELY HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH EIGENVALUES (EIGV) OF THE MASS WEIGHTED HESSIAN MATRIX AND HARMONIC TRANSVERSE OPTICAL (TO) FREQUENCIES. IRREP LABELS REFER TO SYMMETRY REPRESENTATION ANALYSIS; A AND I INDICATE WHETHER THE MODE IS ACTIVE OR INACTIVE, RESPECTIVELY, FOR IR AND RAMAN; INTEGRATED IR INTENSITIES IN BRACKETS. CONVERSION FACTORS FOR FREQUENCIES: 1 CM**(-1) = 0.4556335E-05 HARTREE 1 THZ = 0.3335641E+02 CM**(-1) HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MODES EIGV FREQUENCIES IRREP IR INTENS RAMAN (HARTREE**2) (CM**-1) (THZ) (KM/MOL) 1- 3 0.0000E+00 0.0000 0.0000 (Fu ) A ( 0.00) I 4- 6 0.8858E-06 206.5643 6.1926 (Fu ) A ( 220.98) I NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES (IN BOHR) FREQ(CM**-1) 0.00 0.00 0.00 206.56 206.56 206.56 AT. 1 NA X -0.1314 0.0000 0.0000 0.0000 -0.1237 0.0000 Y 0.0000 -0.1314 0.0000 -0.1237 0.0000 0.0000 Z 0.0000 0.0000 -0.1314 0.0000 0.0000 -0.1237 AT. 2 CL X -0.1314 0.0000 0.0000 0.0000 0.0813 0.0000 Y 0.0000 -0.1314 0.0000 0.0813 0.0000 0.0000 Z 0.0000 0.0000 -0.1314 0.0000 0.0000 0.0813 ******************************************************************************* VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP] TO MODES 297.2 [ 4;Fu ] 297.2 [ 5;Fu ] 297.2 [ 6;Fu ] ******************************************************************************* HARMONIC VIBRATIONAL CONTRIBUTIONS TO THERMODYNAMIC FUNCTIONS AT GIVEN TEMPERATURE AND PRESSURE: (EL = ELECTRONIC ENERGY E0 = ZERO-POINT ENERGY ET = THERMAL CONTRIBUTION TO THE VIBRATIONAL ENERGY PV = PRESSURE * VOLUME TS = TEMPERATURE * ENTROPY) AU/CELL EV/CELL KJ/MOL EL : -622.196179049564 -16930.818778132725 -1633575.83788204 E0 : 0.001411764053 0.038416052912 3.70658600 ******************************************************************************* THERMODYNAMIC FUNCTIONS WITH VIBRATIONAL CONTRIBUTIONS AT (T = 298.15 K, P = 0.10132500E+00 MPA): AU/CELL EV/CELL KJ/MOL ET : 0.001651543268 0.044940777071 4.33612624 PV : 0.000001003966 0.000027319305 0.00263591 TS : 0.002956035600 0.080437818065 7.76107038 ET+PV-TS : -0.001303488366 -0.035469721689 -3.42230822 EL+E0+ET+PV-TS: -622.196070773877 -16930.815831801501 -1633575.55360427 OTHER THERMODYNAMIC FUNCTIONS: mHARTREE/(CELL*K) mEV/(CELL*K) J/(MOL*K) ENTROPY : 0.009914591985 0.269789763761 26.03075759 HEAT CAPACITY : 0.008751375339 0.238137029637 22.97673272 ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 122.03 TCPU 121.72 EEEEEEEEEE TERMINATION DATE 10 06 2018 TIME 13:58:04.5 NODE 0 CPU TIME = 121.717 NODE 1 CPU TIME = 121.976 NODE 2 CPU TIME = 121.976 NODE 3 CPU TIME = 121.966 NODE 4 CPU TIME = 121.981 NODE 5 CPU TIME = 121.972 NODE 6 CPU TIME = 121.683 NODE 7 CPU TIME = 121.928 NODE 8 CPU TIME = 121.966 NODE 9 CPU TIME = 121.951 NODE 10 CPU TIME = 121.978 NODE 11 CPU TIME = 121.970 TOTAL CPU TIME = 1463.069 ------------------------------------------------------ Pcrystal finished normally ------------------------------------------------------ SCF wavefunction fort.9 saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.w FREQCALC RESTART data FREQINFO.DAT saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.freqinfo Additional FREQCALC RESTART data fort.13 saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.f13 CPHF RESTART data fort.31 saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.cphf Born charges BORN.DAT saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.born IR tensor for IRREA TENS_IR.DAT saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.tensir Temporary directory /chemtemp/CRY_9310 removed from node compute-0-0.local Date: 2018-06-10 13:58:04 phonopy-2.13.1/example/NaCl-CRYSTAL/supercell-001.o000066400000000000000000012675711420207747400213670ustar00rootroot00000000000000Date: 2018-06-10 14:30:15 Running on: c839 Temporary directory: /tmp/anttikar/CRY_10144 Executable: /proj/anttikar/chem/crystal/c17/bin/v1_0_2/MPPcrystal Output: /homeappl/home/anttikar/work/test/nacl/MPP/supercell-001.o Input data supercell-001.d12 Created by Phonopy CRYSTAL interface EXTERNAL ENDGEOM 11 5 0 0 5 2.0 1.0 4098.2003908 -.58535911879E-02 616.49374031 -.43647161872E-01 139.96644001 -.19431465884 39.073441051 -.48685065731 11.929847205 -.41881705137 0 0 3 2.0 1.0 20.659966030 .85949689854E-01 1.9838860978 -.56359144041 .64836323942 -.51954009048 0 0 1 1.0 1.0 0.32 1.0000000000 0 1 1 0.0 1.0 0.16 1.0 1.0 0 2 5 6.0 1.0 75.401862017 .154353625324E-01 17.274818978 .997382931840E-01 5.1842347425 .312095939659 1.6601211973 .492956748074 .51232528958 .324203983180 17 7 0 0 5 2.0 1.0 10449.827566 0.19708362484E-02 1571.7365221 0.14754727977E-01 357.12065523 0.66679112875E-01 100.25185935 0.17228924084 30.812727554 0.15883786100 0 0 3 2.0 1.0 51.923789434 -0.10009298909 5.7045760975 0.60841752753 2.3508376809 0.54352153355 0 0 1 2.0 1.0 0.49731621872 1.0000000000 0 1 1 0.0 1.0 0.21000000000 1.0 1.0 0 2 5 6.0 1.0 307.66790569 -0.87801484118E-02 72.102015515 -0.63563355471E-01 22.532680262 -0.24016428276 7.8991765444 -0.47798866557 2.8767268321 -0.38515850005 0 2 1 5.0 1.0 0.77358997479 1.0000000000 0 3 1 0.0 1.0 0.65000000000 1.0000000000 99 0 END DFT PBE0 END SHRINK 1 1 TOLINTEG 8 8 8 8 16 MAXCYCLE 60 FMIXING 80 EXCHSIZE 30000000 BIPOSIZE 30000000 TOLDEE 10 GRADCAL MPP END Creating temporary directory /tmp/anttikar/CRY_10144 on node c839 EXTERNAL geometry supercell-001.ext is available as /tmp/anttikar/CRY_10144/fort.34 Preparing temporary directory /tmp/anttikar/CRY_10144 on node c840 sending incremental file list ./ INPUT MPPcrystal fort.34 -> /homeappl/home/anttikar/work/test/nacl/MPP/supercell-001.ext jsub_machines sent 65104283 bytes received 75 bytes 43402905.33 bytes/sec total size is 65096084 speedup is 1.00 48 PROCESSORS WORKING ******************************************************************************* * * * CRYSTAL17 * * public : 1.0.1 - Feb 1st, 2017 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(2,6), I.J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * * M. RE'RAT(14), S. CASASSA(1,11) * * * * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * * * * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * * M.T. RUGGIERO(18) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * * (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) OXFORD E-RESEARCH CENTRE - OXFORD (UK) * * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * *(18) CAMBRIDGE UNIVERSITY - CAMBRIDGE (UK) * * * ******************************************************************************* EEEEEEEEEE STARTING DATE 10 06 2018 TIME 14:30:18.6 Created by Phonopy CRYSTAL interface GEOMETRY INPUT FROM EXTERNAL FILE (FORTRAN UNIT 34) 3D - CRYSTAL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 15.75383 15.75383 15.75383 60.00000 60.00000 60.00000 2764.670401 INFORMATION **** CHKGRP **** SPGR WITH NO INVERSION NUMBER OF IRREDUCIBLE ATOMS IN THE CELL: 128 CARTESIAN COORDINATES (ANGSTROM) - IRREDUCIBLE ATOMS AND SYMMETRY RELATED AT.IRR. AT AT.N. X Y Z 1 1 11 0.000000000000E+00 7.071067812000E-03 7.071067812000E-03 2 2 11 0.000000000000E+00 2.784909785000E+00 2.784909785000E+00 3 3 11 0.000000000000E+00 5.569819570000E+00 5.569819570000E+00 4 4 11 0.000000000000E+00 8.354729355000E+00 8.354729355000E+00 5 5 11 2.784909785000E+00 0.000000000000E+00 2.784909785000E+00 6 6 11 2.784909785000E+00 2.784909785000E+00 5.569819570000E+00 7 7 11 2.784909785000E+00 5.569819570000E+00 8.354729355000E+00 8 8 11 2.784909785000E+00 8.354729355000E+00 1.113963914000E+01 9 9 11 5.569819570000E+00 0.000000000000E+00 5.569819570000E+00 10 10 11 5.569819570000E+00 2.784909785000E+00 8.354729355000E+00 11 11 11 5.569819570000E+00 5.569819570000E+00 1.113963914000E+01 12 12 11 5.569819570000E+00 8.354729355000E+00 1.392454892500E+01 13 13 11 8.354729355000E+00 0.000000000000E+00 8.354729355000E+00 14 14 11 8.354729355000E+00 2.784909785000E+00 1.113963914000E+01 15 15 11 8.354729355000E+00 5.569819570000E+00 1.392454892500E+01 16 16 11 8.354729355000E+00 8.354729355000E+00 1.670945871000E+01 17 17 11 2.784909785000E+00 2.784909785000E+00 0.000000000000E+00 18 18 11 2.784909785000E+00 5.569819570000E+00 2.784909785000E+00 19 19 11 2.784909785000E+00 8.354729355000E+00 5.569819570000E+00 20 20 11 2.784909785000E+00 1.113963914000E+01 8.354729355000E+00 21 21 11 5.569819570000E+00 2.784909785000E+00 2.784909785000E+00 22 22 11 5.569819570000E+00 5.569819570000E+00 5.569819570000E+00 23 23 11 5.569819570000E+00 8.354729355000E+00 8.354729355000E+00 24 24 11 5.569819570000E+00 1.113963914000E+01 1.113963914000E+01 25 25 11 8.354729355000E+00 2.784909785000E+00 5.569819570000E+00 26 26 11 8.354729355000E+00 5.569819570000E+00 8.354729355000E+00 27 27 11 8.354729355000E+00 8.354729355000E+00 1.113963914000E+01 28 28 11 8.354729355000E+00 1.113963914000E+01 1.392454892500E+01 29 29 11 1.113963914000E+01 2.784909785000E+00 8.354729355000E+00 30 30 11 1.113963914000E+01 5.569819570000E+00 1.113963914000E+01 31 31 11 1.113963914000E+01 8.354729355000E+00 1.392454892500E+01 32 32 11 1.113963914000E+01 1.113963914000E+01 1.670945871000E+01 33 33 11 5.569819570000E+00 5.569819570000E+00 0.000000000000E+00 34 34 11 5.569819570000E+00 8.354729355000E+00 2.784909785000E+00 35 35 11 5.569819570000E+00 1.113963914000E+01 5.569819570000E+00 36 36 11 5.569819570000E+00 1.392454892500E+01 8.354729355000E+00 37 37 11 8.354729355000E+00 5.569819570000E+00 2.784909785000E+00 38 38 11 8.354729355000E+00 8.354729355000E+00 5.569819570000E+00 39 39 11 8.354729355000E+00 1.113963914000E+01 8.354729355000E+00 40 40 11 8.354729355000E+00 1.392454892500E+01 1.113963914000E+01 41 41 11 1.113963914000E+01 5.569819570000E+00 5.569819570000E+00 42 42 11 1.113963914000E+01 8.354729355000E+00 8.354729355000E+00 43 43 11 1.113963914000E+01 1.113963914000E+01 1.113963914000E+01 44 44 11 1.113963914000E+01 1.392454892500E+01 1.392454892500E+01 45 45 11 1.392454892500E+01 5.569819570000E+00 8.354729355000E+00 46 46 11 1.392454892500E+01 8.354729355000E+00 1.113963914000E+01 47 47 11 1.392454892500E+01 1.113963914000E+01 1.392454892500E+01 48 48 11 1.392454892500E+01 1.392454892500E+01 1.670945871000E+01 49 49 11 8.354729355000E+00 8.354729355000E+00 0.000000000000E+00 50 50 11 8.354729355000E+00 1.113963914000E+01 2.784909785000E+00 51 51 11 8.354729355000E+00 1.392454892500E+01 5.569819570000E+00 52 52 11 8.354729355000E+00 1.670945871000E+01 8.354729355000E+00 53 53 11 1.113963914000E+01 8.354729355000E+00 2.784909785000E+00 54 54 11 1.113963914000E+01 1.113963914000E+01 5.569819570000E+00 55 55 11 1.113963914000E+01 1.392454892500E+01 8.354729355000E+00 56 56 11 1.113963914000E+01 1.670945871000E+01 1.113963914000E+01 57 57 11 1.392454892500E+01 8.354729355000E+00 5.569819570000E+00 58 58 11 1.392454892500E+01 1.113963914000E+01 8.354729355000E+00 59 59 11 1.392454892500E+01 1.392454892500E+01 1.113963914000E+01 60 60 11 1.392454892500E+01 1.670945871000E+01 1.392454892500E+01 61 61 11 1.670945871000E+01 8.354729355000E+00 8.354729355000E+00 62 62 11 1.670945871000E+01 1.113963914000E+01 1.113963914000E+01 63 63 11 1.670945871000E+01 1.392454892500E+01 1.392454892500E+01 64 64 11 1.670945871000E+01 1.670945871000E+01 1.670945871000E+01 65 65 17 2.784909785000E+00 1.113963914000E+01 1.113963914000E+01 66 66 17 2.784909785000E+00 2.784909785000E+00 2.784909785000E+00 67 67 17 2.784909785000E+00 5.569819570000E+00 5.569819570000E+00 68 68 17 2.784909785000E+00 8.354729355000E+00 8.354729355000E+00 69 69 17 5.569819570000E+00 1.113963914000E+01 1.392454892500E+01 70 70 17 5.569819570000E+00 2.784909785000E+00 5.569819570000E+00 71 71 17 5.569819570000E+00 5.569819570000E+00 8.354729355000E+00 72 72 17 5.569819570000E+00 8.354729355000E+00 1.113963914000E+01 73 73 17 8.354729355000E+00 1.113963914000E+01 1.670945871000E+01 74 74 17 8.354729355000E+00 2.784909785000E+00 8.354729355000E+00 75 75 17 8.354729355000E+00 5.569819570000E+00 1.113963914000E+01 76 76 17 8.354729355000E+00 8.354729355000E+00 1.392454892500E+01 77 77 17 1.113963914000E+01 1.113963914000E+01 1.949436849500E+01 78 78 17 1.113963914000E+01 2.784909785000E+00 1.113963914000E+01 79 79 17 1.113963914000E+01 5.569819570000E+00 1.392454892500E+01 80 80 17 1.113963914000E+01 8.354729355000E+00 1.670945871000E+01 81 81 17 5.569819570000E+00 1.392454892500E+01 1.113963914000E+01 82 82 17 5.569819570000E+00 5.569819570000E+00 2.784909785000E+00 83 83 17 5.569819570000E+00 8.354729355000E+00 5.569819570000E+00 84 84 17 5.569819570000E+00 1.113963914000E+01 8.354729355000E+00 85 85 17 8.354729355000E+00 1.392454892500E+01 1.392454892500E+01 86 86 17 8.354729355000E+00 5.569819570000E+00 5.569819570000E+00 87 87 17 8.354729355000E+00 8.354729355000E+00 8.354729355000E+00 88 88 17 8.354729355000E+00 1.113963914000E+01 1.113963914000E+01 89 89 17 1.113963914000E+01 1.392454892500E+01 1.670945871000E+01 90 90 17 1.113963914000E+01 5.569819570000E+00 8.354729355000E+00 91 91 17 1.113963914000E+01 8.354729355000E+00 1.113963914000E+01 92 92 17 1.113963914000E+01 1.113963914000E+01 1.392454892500E+01 93 93 17 1.392454892500E+01 1.392454892500E+01 1.949436849500E+01 94 94 17 1.392454892500E+01 5.569819570000E+00 1.113963914000E+01 95 95 17 1.392454892500E+01 8.354729355000E+00 1.392454892500E+01 96 96 17 1.392454892500E+01 1.113963914000E+01 1.670945871000E+01 97 97 17 8.354729355000E+00 1.670945871000E+01 1.113963914000E+01 98 98 17 8.354729355000E+00 8.354729355000E+00 2.784909785000E+00 99 99 17 8.354729355000E+00 1.113963914000E+01 5.569819570000E+00 100 100 17 8.354729355000E+00 1.392454892500E+01 8.354729355000E+00 101 101 17 1.113963914000E+01 1.670945871000E+01 1.392454892500E+01 102 102 17 1.113963914000E+01 8.354729355000E+00 5.569819570000E+00 103 103 17 1.113963914000E+01 1.113963914000E+01 8.354729355000E+00 104 104 17 1.113963914000E+01 1.392454892500E+01 1.113963914000E+01 105 105 17 1.392454892500E+01 1.670945871000E+01 1.670945871000E+01 106 106 17 1.392454892500E+01 8.354729355000E+00 8.354729355000E+00 107 107 17 1.392454892500E+01 1.113963914000E+01 1.113963914000E+01 108 108 17 1.392454892500E+01 1.392454892500E+01 1.392454892500E+01 109 109 17 1.670945871000E+01 1.670945871000E+01 1.949436849500E+01 110 110 17 1.670945871000E+01 8.354729355000E+00 1.113963914000E+01 111 111 17 1.670945871000E+01 1.113963914000E+01 1.392454892500E+01 112 112 17 1.670945871000E+01 1.392454892500E+01 1.670945871000E+01 113 113 17 1.113963914000E+01 1.949436849500E+01 1.113963914000E+01 114 114 17 1.113963914000E+01 1.113963914000E+01 2.784909785000E+00 115 115 17 1.113963914000E+01 1.392454892500E+01 5.569819570000E+00 116 116 17 1.113963914000E+01 1.670945871000E+01 8.354729355000E+00 117 117 17 1.392454892500E+01 1.949436849500E+01 1.392454892500E+01 118 118 17 1.392454892500E+01 1.113963914000E+01 5.569819570000E+00 119 119 17 1.392454892500E+01 1.392454892500E+01 8.354729355000E+00 120 120 17 1.392454892500E+01 1.670945871000E+01 1.113963914000E+01 121 121 17 1.670945871000E+01 1.949436849500E+01 1.670945871000E+01 122 122 17 1.670945871000E+01 1.113963914000E+01 8.354729355000E+00 123 123 17 1.670945871000E+01 1.392454892500E+01 1.113963914000E+01 124 124 17 1.670945871000E+01 1.670945871000E+01 1.392454892500E+01 125 125 17 1.949436849500E+01 1.949436849500E+01 1.949436849500E+01 126 126 17 1.949436849500E+01 1.113963914000E+01 1.113963914000E+01 127 127 17 1.949436849500E+01 1.392454892500E+01 1.392454892500E+01 128 128 17 1.949436849500E+01 1.670945871000E+01 1.670945871000E+01 NUMBER OF SYMMETRY OPERATORS : 1 ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2764.670401 - DENSITY 2.228 g/cm^3 A B C ALPHA BETA GAMMA 15.75382875 15.75382875 15.75382875 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 11 NA 6.347663261918E-04 1.293161595056E-20 -1.293161595056E-20 2 T 11 NA 2.500000000000E-01 2.019909446387E-18 -2.019909446387E-18 3 T 11 NA -5.000000000000E-01 4.039818892773E-18 -4.039818892773E-18 4 T 11 NA -2.500000000000E-01 6.059728339160E-18 -6.059728339160E-18 5 T 11 NA 2.019909446387E-18 2.500000000000E-01 -2.019909446387E-18 6 T 11 NA 2.500000000000E-01 2.500000000000E-01 -4.039818892773E-18 7 T 11 NA -5.000000000000E-01 2.500000000000E-01 -6.059728339160E-18 8 T 11 NA -2.500000000000E-01 2.500000000000E-01 -8.079637785546E-18 9 T 11 NA 4.039818892773E-18 -5.000000000000E-01 -4.039818892773E-18 10 T 11 NA 2.500000000000E-01 -5.000000000000E-01 -6.059728339160E-18 11 T 11 NA -5.000000000000E-01 -5.000000000000E-01 -8.079637785546E-18 12 T 11 NA -2.500000000000E-01 -5.000000000000E-01 -1.009954723193E-17 13 T 11 NA 6.059728339160E-18 -2.500000000000E-01 -6.059728339160E-18 14 T 11 NA 2.500000000000E-01 -2.500000000000E-01 -8.079637785546E-18 15 T 11 NA -5.000000000000E-01 -2.500000000000E-01 -1.009954723193E-17 16 T 11 NA -2.500000000000E-01 -2.500000000000E-01 -1.211945667832E-17 17 T 11 NA 0.000000000000E+00 0.000000000000E+00 2.500000000000E-01 18 T 11 NA 2.500000000000E-01 2.019909446387E-18 2.500000000000E-01 19 T 11 NA -5.000000000000E-01 4.039818892773E-18 2.500000000000E-01 20 T 11 NA -2.500000000000E-01 6.059728339160E-18 2.500000000000E-01 21 T 11 NA 2.019909446387E-18 2.500000000000E-01 2.500000000000E-01 22 T 11 NA 2.500000000000E-01 2.500000000000E-01 2.500000000000E-01 23 T 11 NA -5.000000000000E-01 2.500000000000E-01 2.500000000000E-01 24 T 11 NA -2.500000000000E-01 2.500000000000E-01 2.500000000000E-01 25 T 11 NA 4.039818892773E-18 -5.000000000000E-01 2.500000000000E-01 26 T 11 NA 2.500000000000E-01 -5.000000000000E-01 2.500000000000E-01 27 T 11 NA -5.000000000000E-01 -5.000000000000E-01 2.500000000000E-01 28 T 11 NA -2.500000000000E-01 -5.000000000000E-01 2.500000000000E-01 29 T 11 NA 6.059728339160E-18 -2.500000000000E-01 2.500000000000E-01 30 T 11 NA 2.500000000000E-01 -2.500000000000E-01 2.500000000000E-01 31 T 11 NA -5.000000000000E-01 -2.500000000000E-01 2.500000000000E-01 32 T 11 NA -2.500000000000E-01 -2.500000000000E-01 2.500000000000E-01 33 T 11 NA 0.000000000000E+00 0.000000000000E+00 -5.000000000000E-01 34 T 11 NA 2.500000000000E-01 2.019909446387E-18 -5.000000000000E-01 35 T 11 NA -5.000000000000E-01 4.039818892773E-18 -5.000000000000E-01 36 T 11 NA -2.500000000000E-01 6.059728339160E-18 -5.000000000000E-01 37 T 11 NA 2.019909446387E-18 2.500000000000E-01 -5.000000000000E-01 38 T 11 NA 2.500000000000E-01 2.500000000000E-01 -5.000000000000E-01 39 T 11 NA -5.000000000000E-01 2.500000000000E-01 -5.000000000000E-01 40 T 11 NA -2.500000000000E-01 2.500000000000E-01 -5.000000000000E-01 41 T 11 NA 4.039818892773E-18 -5.000000000000E-01 -5.000000000000E-01 42 T 11 NA 2.500000000000E-01 -5.000000000000E-01 -5.000000000000E-01 43 T 11 NA -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01 44 T 11 NA -2.500000000000E-01 -5.000000000000E-01 -5.000000000000E-01 45 T 11 NA 6.059728339160E-18 -2.500000000000E-01 -5.000000000000E-01 46 T 11 NA 2.500000000000E-01 -2.500000000000E-01 -5.000000000000E-01 47 T 11 NA -5.000000000000E-01 -2.500000000000E-01 -5.000000000000E-01 48 T 11 NA -2.500000000000E-01 -2.500000000000E-01 -5.000000000000E-01 49 T 11 NA 0.000000000000E+00 0.000000000000E+00 -2.500000000000E-01 50 T 11 NA 2.500000000000E-01 2.019909446387E-18 -2.500000000000E-01 51 T 11 NA -5.000000000000E-01 4.039818892773E-18 -2.500000000000E-01 52 T 11 NA -2.500000000000E-01 6.059728339160E-18 -2.500000000000E-01 53 T 11 NA 2.019909446387E-18 2.500000000000E-01 -2.500000000000E-01 54 T 11 NA 2.500000000000E-01 2.500000000000E-01 -2.500000000000E-01 55 T 11 NA -5.000000000000E-01 2.500000000000E-01 -2.500000000000E-01 56 T 11 NA -2.500000000000E-01 2.500000000000E-01 -2.500000000000E-01 57 T 11 NA 4.039818892773E-18 -5.000000000000E-01 -2.500000000000E-01 58 T 11 NA 2.500000000000E-01 -5.000000000000E-01 -2.500000000000E-01 59 T 11 NA -5.000000000000E-01 -5.000000000000E-01 -2.500000000000E-01 60 T 11 NA -2.500000000000E-01 -5.000000000000E-01 -2.500000000000E-01 61 T 11 NA 6.059728339160E-18 -2.500000000000E-01 -2.500000000000E-01 62 T 11 NA 2.500000000000E-01 -2.500000000000E-01 -2.500000000000E-01 63 T 11 NA -5.000000000000E-01 -2.500000000000E-01 -2.500000000000E-01 64 T 11 NA -2.500000000000E-01 -2.500000000000E-01 -2.500000000000E-01 65 T 17 CL -1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 66 T 17 CL 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 67 T 17 CL 3.750000000000E-01 1.250000000000E-01 1.250000000000E-01 68 T 17 CL -3.750000000000E-01 1.250000000000E-01 1.250000000000E-01 69 T 17 CL -1.250000000000E-01 3.750000000000E-01 1.250000000000E-01 70 T 17 CL 1.250000000000E-01 3.750000000000E-01 1.250000000000E-01 71 T 17 CL 3.750000000000E-01 3.750000000000E-01 1.250000000000E-01 72 T 17 CL -3.750000000000E-01 3.750000000000E-01 1.250000000000E-01 73 T 17 CL -1.250000000000E-01 -3.750000000000E-01 1.250000000000E-01 74 T 17 CL 1.250000000000E-01 -3.750000000000E-01 1.250000000000E-01 75 T 17 CL 3.750000000000E-01 -3.750000000000E-01 1.250000000000E-01 76 T 17 CL -3.750000000000E-01 -3.750000000000E-01 1.250000000000E-01 77 T 17 CL -1.250000000000E-01 -1.250000000000E-01 1.250000000000E-01 78 T 17 CL 1.250000000000E-01 -1.250000000000E-01 1.250000000000E-01 79 T 17 CL 3.750000000000E-01 -1.250000000000E-01 1.250000000000E-01 80 T 17 CL -3.750000000000E-01 -1.250000000000E-01 1.250000000000E-01 81 T 17 CL -1.250000000000E-01 1.250000000000E-01 3.750000000000E-01 82 T 17 CL 1.250000000000E-01 1.250000000000E-01 3.750000000000E-01 83 T 17 CL 3.750000000000E-01 1.250000000000E-01 3.750000000000E-01 84 T 17 CL -3.750000000000E-01 1.250000000000E-01 3.750000000000E-01 85 T 17 CL -1.250000000000E-01 3.750000000000E-01 3.750000000000E-01 86 T 17 CL 1.250000000000E-01 3.750000000000E-01 3.750000000000E-01 87 T 17 CL 3.750000000000E-01 3.750000000000E-01 3.750000000000E-01 88 T 17 CL -3.750000000000E-01 3.750000000000E-01 3.750000000000E-01 89 T 17 CL -1.250000000000E-01 -3.750000000000E-01 3.750000000000E-01 90 T 17 CL 1.250000000000E-01 -3.750000000000E-01 3.750000000000E-01 91 T 17 CL 3.750000000000E-01 -3.750000000000E-01 3.750000000000E-01 92 T 17 CL -3.750000000000E-01 -3.750000000000E-01 3.750000000000E-01 93 T 17 CL -1.250000000000E-01 -1.250000000000E-01 3.750000000000E-01 94 T 17 CL 1.250000000000E-01 -1.250000000000E-01 3.750000000000E-01 95 T 17 CL 3.750000000000E-01 -1.250000000000E-01 3.750000000000E-01 96 T 17 CL -3.750000000000E-01 -1.250000000000E-01 3.750000000000E-01 97 T 17 CL -1.250000000000E-01 1.250000000000E-01 -3.750000000000E-01 98 T 17 CL 1.250000000000E-01 1.250000000000E-01 -3.750000000000E-01 99 T 17 CL 3.750000000000E-01 1.250000000000E-01 -3.750000000000E-01 100 T 17 CL -3.750000000000E-01 1.250000000000E-01 -3.750000000000E-01 101 T 17 CL -1.250000000000E-01 3.750000000000E-01 -3.750000000000E-01 102 T 17 CL 1.250000000000E-01 3.750000000000E-01 -3.750000000000E-01 103 T 17 CL 3.750000000000E-01 3.750000000000E-01 -3.750000000000E-01 104 T 17 CL -3.750000000000E-01 3.750000000000E-01 -3.750000000000E-01 105 T 17 CL -1.250000000000E-01 -3.750000000000E-01 -3.750000000000E-01 106 T 17 CL 1.250000000000E-01 -3.750000000000E-01 -3.750000000000E-01 107 T 17 CL 3.750000000000E-01 -3.750000000000E-01 -3.750000000000E-01 108 T 17 CL -3.750000000000E-01 -3.750000000000E-01 -3.750000000000E-01 109 T 17 CL -1.250000000000E-01 -1.250000000000E-01 -3.750000000000E-01 110 T 17 CL 1.250000000000E-01 -1.250000000000E-01 -3.750000000000E-01 111 T 17 CL 3.750000000000E-01 -1.250000000000E-01 -3.750000000000E-01 112 T 17 CL -3.750000000000E-01 -1.250000000000E-01 -3.750000000000E-01 113 T 17 CL -1.250000000000E-01 1.250000000000E-01 -1.250000000000E-01 114 T 17 CL 1.250000000000E-01 1.250000000000E-01 -1.250000000000E-01 115 T 17 CL 3.750000000000E-01 1.250000000000E-01 -1.250000000000E-01 116 T 17 CL -3.750000000000E-01 1.250000000000E-01 -1.250000000000E-01 117 T 17 CL -1.250000000000E-01 3.750000000000E-01 -1.250000000000E-01 118 T 17 CL 1.250000000000E-01 3.750000000000E-01 -1.250000000000E-01 119 T 17 CL 3.750000000000E-01 3.750000000000E-01 -1.250000000000E-01 120 T 17 CL -3.750000000000E-01 3.750000000000E-01 -1.250000000000E-01 121 T 17 CL -1.250000000000E-01 -3.750000000000E-01 -1.250000000000E-01 122 T 17 CL 1.250000000000E-01 -3.750000000000E-01 -1.250000000000E-01 123 T 17 CL 3.750000000000E-01 -3.750000000000E-01 -1.250000000000E-01 124 T 17 CL -3.750000000000E-01 -3.750000000000E-01 -1.250000000000E-01 125 T 17 CL -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 126 T 17 CL 1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 127 T 17 CL 3.750000000000E-01 -1.250000000000E-01 -1.250000000000E-01 128 T 17 CL -3.750000000000E-01 -1.250000000000E-01 -1.250000000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 315.06053 BOHR GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2764.670401 - DENSITY 2.228 g/cm^3 A B C ALPHA BETA GAMMA 15.75382875 15.75382875 15.75382875 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 11 NA 6.347663261918E-04 -9.258804133146E-21 9.258804133146E-21 2 T 11 NA 2.500000000000E-01 -4.776101526044E-18 4.776101526044E-18 3 T 11 NA -5.000000000000E-01 -9.552203052088E-18 9.552203052088E-18 4 T 11 NA -2.500000000000E-01 -4.505167703169E-19 4.505167703169E-19 5 T 11 NA 6.264397570548E-18 2.500000000000E-01 -1.883468613001E-18 6 T 11 NA 2.500000000000E-01 2.500000000000E-01 -1.820337256354E-17 7 T 11 NA -5.000000000000E-01 2.500000000000E-01 4.505167703169E-19 8 T 11 NA -2.500000000000E-01 2.500000000000E-01 -3.640674512708E-17 9 T 11 NA -7.903451369949E-19 5.000000000000E-01 9.552203052088E-18 10 T 11 NA 2.500000000000E-01 5.000000000000E-01 4.505167703169E-19 11 T 11 NA -5.000000000000E-01 5.000000000000E-01 1.910440610418E-17 12 T 11 NA -2.500000000000E-01 5.000000000000E-01 -1.775285579322E-17 13 T 11 NA 1.213362257260E-17 -2.500000000000E-01 -1.286862350777E-17 14 T 11 NA 2.500000000000E-01 -2.500000000000E-01 -3.640674512708E-17 15 T 11 NA -5.000000000000E-01 -2.500000000000E-01 -1.775285579322E-17 16 T 11 NA -2.500000000000E-01 -2.500000000000E-01 -1.101212689219E-16 17 T 11 NA 0.000000000000E+00 0.000000000000E+00 2.500000000000E-01 18 T 11 NA 2.500000000000E-01 -1.865388933386E-17 2.500000000000E-01 19 T 11 NA -5.000000000000E-01 1.820337256354E-17 2.500000000000E-01 20 T 11 NA -2.500000000000E-01 -5.596166800157E-17 2.500000000000E-01 21 T 11 NA 6.264397570548E-18 2.500000000000E-01 2.500000000000E-01 22 T 11 NA 2.500000000000E-01 2.500000000000E-01 2.500000000000E-01 23 T 11 NA -5.000000000000E-01 2.500000000000E-01 2.500000000000E-01 24 T 11 NA -2.500000000000E-01 2.500000000000E-01 2.500000000000E-01 25 T 11 NA -7.903451369949E-19 5.000000000000E-01 2.500000000000E-01 26 T 11 NA 2.500000000000E-01 5.000000000000E-01 2.500000000000E-01 27 T 11 NA -5.000000000000E-01 5.000000000000E-01 2.500000000000E-01 28 T 11 NA -2.500000000000E-01 5.000000000000E-01 2.500000000000E-01 29 T 11 NA 6.764477380386E-17 -2.500000000000E-01 2.500000000000E-01 30 T 11 NA 2.500000000000E-01 -2.500000000000E-01 2.500000000000E-01 31 T 11 NA -5.000000000000E-01 -2.500000000000E-01 2.500000000000E-01 32 T 11 NA -2.500000000000E-01 -2.500000000000E-01 2.500000000000E-01 33 T 11 NA 0.000000000000E+00 0.000000000000E+00 5.000000000000E-01 34 T 11 NA 2.500000000000E-01 9.101686281771E-18 5.000000000000E-01 35 T 11 NA -5.000000000000E-01 -9.552203052088E-18 5.000000000000E-01 36 T 11 NA -2.500000000000E-01 9.725264541411E-17 5.000000000000E-01 37 T 11 NA -2.149117804508E-17 2.500000000000E-01 5.000000000000E-01 38 T 11 NA 2.500000000000E-01 2.500000000000E-01 5.000000000000E-01 39 T 11 NA -5.000000000000E-01 2.500000000000E-01 5.000000000000E-01 40 T 11 NA -2.500000000000E-01 2.500000000000E-01 5.000000000000E-01 41 T 11 NA -7.903451369949E-19 5.000000000000E-01 5.000000000000E-01 42 T 11 NA 2.500000000000E-01 5.000000000000E-01 5.000000000000E-01 43 T 11 NA -5.000000000000E-01 5.000000000000E-01 5.000000000000E-01 44 T 11 NA -2.500000000000E-01 5.000000000000E-01 5.000000000000E-01 45 T 11 NA 9.428305436004E-17 -2.500000000000E-01 5.000000000000E-01 46 T 11 NA 2.500000000000E-01 -2.500000000000E-01 5.000000000000E-01 47 T 11 NA -5.000000000000E-01 -2.500000000000E-01 5.000000000000E-01 48 T 11 NA -2.500000000000E-01 -2.500000000000E-01 5.000000000000E-01 49 T 11 NA 0.000000000000E+00 0.000000000000E+00 -2.500000000000E-01 50 T 11 NA 2.500000000000E-01 -1.865388933386E-17 -2.500000000000E-01 51 T 11 NA -5.000000000000E-01 1.820337256354E-17 -2.500000000000E-01 52 T 11 NA -2.500000000000E-01 5.506063446094E-17 -2.500000000000E-01 53 T 11 NA 3.401997318618E-17 2.500000000000E-01 -2.500000000000E-01 54 T 11 NA 2.500000000000E-01 2.500000000000E-01 -2.500000000000E-01 55 T 11 NA -5.000000000000E-01 2.500000000000E-01 -2.500000000000E-01 56 T 11 NA -2.500000000000E-01 2.500000000000E-01 -2.500000000000E-01 57 T 11 NA -7.903451369949E-19 5.000000000000E-01 -2.500000000000E-01 58 T 11 NA 2.500000000000E-01 5.000000000000E-01 -2.500000000000E-01 59 T 11 NA -5.000000000000E-01 5.000000000000E-01 -2.500000000000E-01 60 T 11 NA -2.500000000000E-01 5.000000000000E-01 -2.500000000000E-01 61 T 11 NA 1.213362257260E-17 -2.500000000000E-01 -2.500000000000E-01 62 T 11 NA 2.500000000000E-01 -2.500000000000E-01 -2.500000000000E-01 63 T 11 NA -5.000000000000E-01 -2.500000000000E-01 -2.500000000000E-01 64 T 11 NA -2.500000000000E-01 -2.500000000000E-01 -2.500000000000E-01 65 T 17 CL -1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 66 T 17 CL 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 67 T 17 CL 3.750000000000E-01 1.250000000000E-01 1.250000000000E-01 68 T 17 CL -3.750000000000E-01 1.250000000000E-01 1.250000000000E-01 69 T 17 CL -1.250000000000E-01 3.750000000000E-01 1.250000000000E-01 70 T 17 CL 1.250000000000E-01 3.750000000000E-01 1.250000000000E-01 71 T 17 CL 3.750000000000E-01 3.750000000000E-01 1.250000000000E-01 72 T 17 CL -3.750000000000E-01 3.750000000000E-01 1.250000000000E-01 73 T 17 CL -1.250000000000E-01 -3.750000000000E-01 1.250000000000E-01 74 T 17 CL 1.250000000000E-01 -3.750000000000E-01 1.250000000000E-01 75 T 17 CL 3.750000000000E-01 -3.750000000000E-01 1.250000000000E-01 76 T 17 CL -3.750000000000E-01 -3.750000000000E-01 1.250000000000E-01 77 T 17 CL -1.250000000000E-01 -1.250000000000E-01 1.250000000000E-01 78 T 17 CL 1.250000000000E-01 -1.250000000000E-01 1.250000000000E-01 79 T 17 CL 3.750000000000E-01 -1.250000000000E-01 1.250000000000E-01 80 T 17 CL -3.750000000000E-01 -1.250000000000E-01 1.250000000000E-01 81 T 17 CL -1.250000000000E-01 1.250000000000E-01 3.750000000000E-01 82 T 17 CL 1.250000000000E-01 1.250000000000E-01 3.750000000000E-01 83 T 17 CL 3.750000000000E-01 1.250000000000E-01 3.750000000000E-01 84 T 17 CL -3.750000000000E-01 1.250000000000E-01 3.750000000000E-01 85 T 17 CL -1.250000000000E-01 3.750000000000E-01 3.750000000000E-01 86 T 17 CL 1.250000000000E-01 3.750000000000E-01 3.750000000000E-01 87 T 17 CL 3.750000000000E-01 3.750000000000E-01 3.750000000000E-01 88 T 17 CL -3.750000000000E-01 3.750000000000E-01 3.750000000000E-01 89 T 17 CL -1.250000000000E-01 -3.750000000000E-01 3.750000000000E-01 90 T 17 CL 1.250000000000E-01 -3.750000000000E-01 3.750000000000E-01 91 T 17 CL 3.750000000000E-01 -3.750000000000E-01 3.750000000000E-01 92 T 17 CL -3.750000000000E-01 -3.750000000000E-01 3.750000000000E-01 93 T 17 CL -1.250000000000E-01 -1.250000000000E-01 3.750000000000E-01 94 T 17 CL 1.250000000000E-01 -1.250000000000E-01 3.750000000000E-01 95 T 17 CL 3.750000000000E-01 -1.250000000000E-01 3.750000000000E-01 96 T 17 CL -3.750000000000E-01 -1.250000000000E-01 3.750000000000E-01 97 T 17 CL -1.250000000000E-01 1.250000000000E-01 -3.750000000000E-01 98 T 17 CL 1.250000000000E-01 1.250000000000E-01 -3.750000000000E-01 99 T 17 CL 3.750000000000E-01 1.250000000000E-01 -3.750000000000E-01 100 T 17 CL -3.750000000000E-01 1.250000000000E-01 -3.750000000000E-01 101 T 17 CL -1.250000000000E-01 3.750000000000E-01 -3.750000000000E-01 102 T 17 CL 1.250000000000E-01 3.750000000000E-01 -3.750000000000E-01 103 T 17 CL 3.750000000000E-01 3.750000000000E-01 -3.750000000000E-01 104 T 17 CL -3.750000000000E-01 3.750000000000E-01 -3.750000000000E-01 105 T 17 CL -1.250000000000E-01 -3.750000000000E-01 -3.750000000000E-01 106 T 17 CL 1.250000000000E-01 -3.750000000000E-01 -3.750000000000E-01 107 T 17 CL 3.750000000000E-01 -3.750000000000E-01 -3.750000000000E-01 108 T 17 CL -3.750000000000E-01 -3.750000000000E-01 -3.750000000000E-01 109 T 17 CL -1.250000000000E-01 -1.250000000000E-01 -3.750000000000E-01 110 T 17 CL 1.250000000000E-01 -1.250000000000E-01 -3.750000000000E-01 111 T 17 CL 3.750000000000E-01 -1.250000000000E-01 -3.750000000000E-01 112 T 17 CL -3.750000000000E-01 -1.250000000000E-01 -3.750000000000E-01 113 T 17 CL -1.250000000000E-01 1.250000000000E-01 -1.250000000000E-01 114 T 17 CL 1.250000000000E-01 1.250000000000E-01 -1.250000000000E-01 115 T 17 CL 3.750000000000E-01 1.250000000000E-01 -1.250000000000E-01 116 T 17 CL -3.750000000000E-01 1.250000000000E-01 -1.250000000000E-01 117 T 17 CL -1.250000000000E-01 3.750000000000E-01 -1.250000000000E-01 118 T 17 CL 1.250000000000E-01 3.750000000000E-01 -1.250000000000E-01 119 T 17 CL 3.750000000000E-01 3.750000000000E-01 -1.250000000000E-01 120 T 17 CL -3.750000000000E-01 3.750000000000E-01 -1.250000000000E-01 121 T 17 CL -1.250000000000E-01 -3.750000000000E-01 -1.250000000000E-01 122 T 17 CL 1.250000000000E-01 -3.750000000000E-01 -1.250000000000E-01 123 T 17 CL 3.750000000000E-01 -3.750000000000E-01 -1.250000000000E-01 124 T 17 CL -3.750000000000E-01 -3.750000000000E-01 -1.250000000000E-01 125 T 17 CL -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 126 T 17 CL 1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 127 T 17 CL 3.750000000000E-01 -1.250000000000E-01 -1.250000000000E-01 128 T 17 CL -3.750000000000E-01 -1.250000000000E-01 -1.250000000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 1 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME V INV ROTATION MATRICES TRANSLATORS 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.000000000000E+00 0.111396391400E+02 0.111396391400E+02 0.111396391400E+02 0.000000000000E+00 0.111396391400E+02 0.111396391400E+02 0.111396391400E+02 0.000000000000E+00 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 11 NA 1.500300642333E-36 7.071067812000E-03 7.071067812000E-03 2 11 NA 1.168531234030E-33 2.784909785000E+00 2.784909785000E+00 3 11 NA 2.337062468060E-33 5.569819570000E+00 5.569819570000E+00 4 11 NA 2.442873617627E-34 8.354729355000E+00 8.354729355000E+00 5 11 NA 2.784909785000E+00 4.880196768504E-17 2.784909785000E+00 6 11 NA 2.784909785000E+00 2.784909785000E+00 5.569819570000E+00 7 11 NA 2.784909785000E+00 5.569819570000E+00 8.354729355000E+00 8 11 NA 2.784909785000E+00 8.354729355000E+00 1.113963914000E+01 9 11 NA 5.569819570000E+00 9.760393537009E-17 5.569819570000E+00 10 11 NA 5.569819570000E+00 2.784909785000E+00 8.354729355000E+00 11 11 NA 5.569819570000E+00 5.569819570000E+00 1.113963914000E+01 12 11 NA 5.569819570000E+00 8.354729355000E+00 1.392454892500E+01 13 11 NA 8.354729355000E+00 -8.187645185416E-18 8.354729355000E+00 14 11 NA 8.354729355000E+00 2.784909785000E+00 1.113963914000E+01 15 11 NA 8.354729355000E+00 5.569819570000E+00 1.392454892500E+01 16 11 NA 8.354729355000E+00 8.354729355000E+00 1.670945871000E+01 17 11 NA 2.784909785000E+00 2.784909785000E+00 0.000000000000E+00 18 11 NA 2.784909785000E+00 5.569819570000E+00 2.784909785000E+00 19 11 NA 2.784909785000E+00 8.354729355000E+00 5.569819570000E+00 20 11 NA 2.784909785000E+00 1.113963914000E+01 8.354729355000E+00 21 11 NA 5.569819570000E+00 2.784909785000E+00 2.784909785000E+00 22 11 NA 5.569819570000E+00 5.569819570000E+00 5.569819570000E+00 23 11 NA 5.569819570000E+00 8.354729355000E+00 8.354729355000E+00 24 11 NA 5.569819570000E+00 1.113963914000E+01 1.113963914000E+01 25 11 NA 8.354729355000E+00 2.784909785000E+00 5.569819570000E+00 26 11 NA 8.354729355000E+00 5.569819570000E+00 8.354729355000E+00 27 11 NA 8.354729355000E+00 8.354729355000E+00 1.113963914000E+01 28 11 NA 8.354729355000E+00 1.113963914000E+01 1.392454892500E+01 29 11 NA 1.113963914000E+01 2.784909785000E+00 8.354729355000E+00 30 11 NA 1.113963914000E+01 5.569819570000E+00 1.113963914000E+01 31 11 NA 1.113963914000E+01 8.354729355000E+00 1.392454892500E+01 32 11 NA 1.113963914000E+01 1.113963914000E+01 1.670945871000E+01 33 11 NA 5.569819570000E+00 5.569819570000E+00 0.000000000000E+00 34 11 NA 5.569819570000E+00 8.354729355000E+00 2.784909785000E+00 35 11 NA 5.569819570000E+00 1.113963914000E+01 5.569819570000E+00 36 11 NA 5.569819570000E+00 1.392454892500E+01 8.354729355000E+00 37 11 NA 8.354729355000E+00 5.569819570000E+00 2.784909785000E+00 38 11 NA 8.354729355000E+00 8.354729355000E+00 5.569819570000E+00 39 11 NA 8.354729355000E+00 1.113963914000E+01 8.354729355000E+00 40 11 NA 8.354729355000E+00 1.392454892500E+01 1.113963914000E+01 41 11 NA 1.113963914000E+01 5.569819570000E+00 5.569819570000E+00 42 11 NA 1.113963914000E+01 8.354729355000E+00 8.354729355000E+00 43 11 NA 1.113963914000E+01 1.113963914000E+01 1.113963914000E+01 44 11 NA 1.113963914000E+01 1.392454892500E+01 1.392454892500E+01 45 11 NA 1.392454892500E+01 5.569819570000E+00 8.354729355000E+00 46 11 NA 1.392454892500E+01 8.354729355000E+00 1.113963914000E+01 47 11 NA 1.392454892500E+01 1.113963914000E+01 1.392454892500E+01 48 11 NA 1.392454892500E+01 1.392454892500E+01 1.670945871000E+01 49 11 NA 8.354729355000E+00 8.354729355000E+00 0.000000000000E+00 50 11 NA 8.354729355000E+00 1.113963914000E+01 2.784909785000E+00 51 11 NA 8.354729355000E+00 1.392454892500E+01 5.569819570000E+00 52 11 NA 8.354729355000E+00 1.670945871000E+01 8.354729355000E+00 53 11 NA 1.113963914000E+01 8.354729355000E+00 2.784909785000E+00 54 11 NA 1.113963914000E+01 1.113963914000E+01 5.569819570000E+00 55 11 NA 1.113963914000E+01 1.392454892500E+01 8.354729355000E+00 56 11 NA 1.113963914000E+01 1.670945871000E+01 1.113963914000E+01 57 11 NA 1.392454892500E+01 8.354729355000E+00 5.569819570000E+00 58 11 NA 1.392454892500E+01 1.113963914000E+01 8.354729355000E+00 59 11 NA 1.392454892500E+01 1.392454892500E+01 1.113963914000E+01 60 11 NA 1.392454892500E+01 1.670945871000E+01 1.392454892500E+01 61 11 NA 1.670945871000E+01 8.354729355000E+00 8.354729355000E+00 62 11 NA 1.670945871000E+01 1.113963914000E+01 1.113963914000E+01 63 11 NA 1.670945871000E+01 1.392454892500E+01 1.392454892500E+01 64 11 NA 1.670945871000E+01 1.670945871000E+01 1.670945871000E+01 65 17 CL 2.784909785000E+00 1.113963914000E+01 1.113963914000E+01 66 17 CL 2.784909785000E+00 2.784909785000E+00 2.784909785000E+00 67 17 CL 2.784909785000E+00 5.569819570000E+00 5.569819570000E+00 68 17 CL 2.784909785000E+00 8.354729355000E+00 8.354729355000E+00 69 17 CL 5.569819570000E+00 1.113963914000E+01 1.392454892500E+01 70 17 CL 5.569819570000E+00 2.784909785000E+00 5.569819570000E+00 71 17 CL 5.569819570000E+00 5.569819570000E+00 8.354729355000E+00 72 17 CL 5.569819570000E+00 8.354729355000E+00 1.113963914000E+01 73 17 CL 8.354729355000E+00 1.113963914000E+01 1.670945871000E+01 74 17 CL 8.354729355000E+00 2.784909785000E+00 8.354729355000E+00 75 17 CL 8.354729355000E+00 5.569819570000E+00 1.113963914000E+01 76 17 CL 8.354729355000E+00 8.354729355000E+00 1.392454892500E+01 77 17 CL 1.113963914000E+01 1.113963914000E+01 1.949436849500E+01 78 17 CL 1.113963914000E+01 2.784909785000E+00 1.113963914000E+01 79 17 CL 1.113963914000E+01 5.569819570000E+00 1.392454892500E+01 80 17 CL 1.113963914000E+01 8.354729355000E+00 1.670945871000E+01 81 17 CL 5.569819570000E+00 1.392454892500E+01 1.113963914000E+01 82 17 CL 5.569819570000E+00 5.569819570000E+00 2.784909785000E+00 83 17 CL 5.569819570000E+00 8.354729355000E+00 5.569819570000E+00 84 17 CL 5.569819570000E+00 1.113963914000E+01 8.354729355000E+00 85 17 CL 8.354729355000E+00 1.392454892500E+01 1.392454892500E+01 86 17 CL 8.354729355000E+00 5.569819570000E+00 5.569819570000E+00 87 17 CL 8.354729355000E+00 8.354729355000E+00 8.354729355000E+00 88 17 CL 8.354729355000E+00 1.113963914000E+01 1.113963914000E+01 89 17 CL 1.113963914000E+01 1.392454892500E+01 1.670945871000E+01 90 17 CL 1.113963914000E+01 5.569819570000E+00 8.354729355000E+00 91 17 CL 1.113963914000E+01 8.354729355000E+00 1.113963914000E+01 92 17 CL 1.113963914000E+01 1.113963914000E+01 1.392454892500E+01 93 17 CL 1.392454892500E+01 1.392454892500E+01 1.949436849500E+01 94 17 CL 1.392454892500E+01 5.569819570000E+00 1.113963914000E+01 95 17 CL 1.392454892500E+01 8.354729355000E+00 1.392454892500E+01 96 17 CL 1.392454892500E+01 1.113963914000E+01 1.670945871000E+01 97 17 CL 8.354729355000E+00 1.670945871000E+01 1.113963914000E+01 98 17 CL 8.354729355000E+00 8.354729355000E+00 2.784909785000E+00 99 17 CL 8.354729355000E+00 1.113963914000E+01 5.569819570000E+00 100 17 CL 8.354729355000E+00 1.392454892500E+01 8.354729355000E+00 101 17 CL 1.113963914000E+01 1.670945871000E+01 1.392454892500E+01 102 17 CL 1.113963914000E+01 8.354729355000E+00 5.569819570000E+00 103 17 CL 1.113963914000E+01 1.113963914000E+01 8.354729355000E+00 104 17 CL 1.113963914000E+01 1.392454892500E+01 1.113963914000E+01 105 17 CL 1.392454892500E+01 1.670945871000E+01 1.670945871000E+01 106 17 CL 1.392454892500E+01 8.354729355000E+00 8.354729355000E+00 107 17 CL 1.392454892500E+01 1.113963914000E+01 1.113963914000E+01 108 17 CL 1.392454892500E+01 1.392454892500E+01 1.392454892500E+01 109 17 CL 1.670945871000E+01 1.670945871000E+01 1.949436849500E+01 110 17 CL 1.670945871000E+01 8.354729355000E+00 1.113963914000E+01 111 17 CL 1.670945871000E+01 1.113963914000E+01 1.392454892500E+01 112 17 CL 1.670945871000E+01 1.392454892500E+01 1.670945871000E+01 113 17 CL 1.113963914000E+01 1.949436849500E+01 1.113963914000E+01 114 17 CL 1.113963914000E+01 1.113963914000E+01 2.784909785000E+00 115 17 CL 1.113963914000E+01 1.392454892500E+01 5.569819570000E+00 116 17 CL 1.113963914000E+01 1.670945871000E+01 8.354729355000E+00 117 17 CL 1.392454892500E+01 1.949436849500E+01 1.392454892500E+01 118 17 CL 1.392454892500E+01 1.113963914000E+01 5.569819570000E+00 119 17 CL 1.392454892500E+01 1.392454892500E+01 8.354729355000E+00 120 17 CL 1.392454892500E+01 1.670945871000E+01 1.113963914000E+01 121 17 CL 1.670945871000E+01 1.949436849500E+01 1.670945871000E+01 122 17 CL 1.670945871000E+01 1.113963914000E+01 8.354729355000E+00 123 17 CL 1.670945871000E+01 1.392454892500E+01 1.113963914000E+01 124 17 CL 1.670945871000E+01 1.670945871000E+01 1.392454892500E+01 125 17 CL 1.949436849500E+01 1.949436849500E+01 1.949436849500E+01 126 17 CL 1.949436849500E+01 1.113963914000E+01 1.113963914000E+01 127 17 CL 1.949436849500E+01 1.392454892500E+01 1.392454892500E+01 128 17 CL 1.949436849500E+01 1.670945871000E+01 1.670945871000E+01 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 NA 0.000 0.013 0.013 1 S 4.098E+03-5.854E-03 0.000E+00 0.000E+00 6.165E+02-4.365E-02 0.000E+00 0.000E+00 1.400E+02-1.943E-01 0.000E+00 0.000E+00 3.907E+01-4.869E-01 0.000E+00 0.000E+00 1.193E+01-4.188E-01 0.000E+00 0.000E+00 2 S 2.066E+01 8.595E-02 0.000E+00 0.000E+00 1.984E+00-5.636E-01 0.000E+00 0.000E+00 6.484E-01-5.195E-01 0.000E+00 0.000E+00 3 S 3.200E-01 1.000E+00 0.000E+00 0.000E+00 4- 7 SP 1.600E-01 1.000E+00 1.000E+00 0.000E+00 8- 10 P 7.540E+01 0.000E+00 1.544E-02 0.000E+00 1.727E+01 0.000E+00 9.974E-02 0.000E+00 5.184E+00 0.000E+00 3.121E-01 0.000E+00 1.660E+00 0.000E+00 4.930E-01 0.000E+00 5.123E-01 0.000E+00 3.242E-01 0.000E+00 2 NA 0.000 5.263 5.263 3 NA 0.000 10.525 10.525 4 NA 0.000 15.788 15.788 5 NA 5.263 0.000 5.263 6 NA 5.263 5.263 10.525 7 NA 5.263 10.525 15.788 8 NA 5.263 15.788 21.051 9 NA 10.525 0.000 10.525 10 NA 10.525 5.263 15.788 11 NA 10.525 10.525 21.051 12 NA 10.525 15.788 26.314 13 NA 15.788 -0.000 15.788 14 NA 15.788 5.263 21.051 15 NA 15.788 10.525 26.314 16 NA 15.788 15.788 31.576 17 NA 5.263 5.263 0.000 18 NA 5.263 10.525 5.263 19 NA 5.263 15.788 10.525 20 NA 5.263 21.051 15.788 21 NA 10.525 5.263 5.263 22 NA 10.525 10.525 10.525 23 NA 10.525 15.788 15.788 24 NA 10.525 21.051 21.051 25 NA 15.788 5.263 10.525 26 NA 15.788 10.525 15.788 27 NA 15.788 15.788 21.051 28 NA 15.788 21.051 26.314 29 NA 21.051 5.263 15.788 30 NA 21.051 10.525 21.051 31 NA 21.051 15.788 26.314 32 NA 21.051 21.051 31.576 33 NA 10.525 10.525 0.000 34 NA 10.525 15.788 5.263 35 NA 10.525 21.051 10.525 36 NA 10.525 26.314 15.788 37 NA 15.788 10.525 5.263 38 NA 15.788 15.788 10.525 39 NA 15.788 21.051 15.788 40 NA 15.788 26.314 21.051 41 NA 21.051 10.525 10.525 42 NA 21.051 15.788 15.788 43 NA 21.051 21.051 21.051 44 NA 21.051 26.314 26.314 45 NA 26.314 10.525 15.788 46 NA 26.314 15.788 21.051 47 NA 26.314 21.051 26.314 48 NA 26.314 26.314 31.576 49 NA 15.788 15.788 0.000 50 NA 15.788 21.051 5.263 51 NA 15.788 26.314 10.525 52 NA 15.788 31.576 15.788 53 NA 21.051 15.788 5.263 54 NA 21.051 21.051 10.525 55 NA 21.051 26.314 15.788 56 NA 21.051 31.576 21.051 57 NA 26.314 15.788 10.525 58 NA 26.314 21.051 15.788 59 NA 26.314 26.314 21.051 60 NA 26.314 31.576 26.314 61 NA 31.576 15.788 15.788 62 NA 31.576 21.051 21.051 63 NA 31.576 26.314 26.314 64 NA 31.576 31.576 31.576 65 CL 5.263 21.051 21.051 641 S 1.045E+04 1.971E-03 0.000E+00 0.000E+00 1.572E+03 1.475E-02 0.000E+00 0.000E+00 3.571E+02 6.668E-02 0.000E+00 0.000E+00 1.003E+02 1.723E-01 0.000E+00 0.000E+00 3.081E+01 1.588E-01 0.000E+00 0.000E+00 642 S 5.192E+01-1.001E-01 0.000E+00 0.000E+00 5.705E+00 6.084E-01 0.000E+00 0.000E+00 2.351E+00 5.435E-01 0.000E+00 0.000E+00 643 S 4.973E-01 1.000E+00 0.000E+00 0.000E+00 644- 647 SP 2.100E-01 1.000E+00 1.000E+00 0.000E+00 648- 650 P 3.077E+02 0.000E+00-8.780E-03 0.000E+00 7.210E+01 0.000E+00-6.356E-02 0.000E+00 2.253E+01 0.000E+00-2.402E-01 0.000E+00 7.899E+00 0.000E+00-4.780E-01 0.000E+00 2.877E+00 0.000E+00-3.852E-01 0.000E+00 651- 653 P 7.736E-01 0.000E+00 1.000E+00 0.000E+00 654- 658 D 6.500E-01 0.000E+00 0.000E+00 1.000E+00 66 CL 5.263 5.263 5.263 67 CL 5.263 10.525 10.525 68 CL 5.263 15.788 15.788 69 CL 10.525 21.051 26.314 70 CL 10.525 5.263 10.525 71 CL 10.525 10.525 15.788 72 CL 10.525 15.788 21.051 73 CL 15.788 21.051 31.576 74 CL 15.788 5.263 15.788 75 CL 15.788 10.525 21.051 76 CL 15.788 15.788 26.314 77 CL 21.051 21.051 36.839 78 CL 21.051 5.263 21.051 79 CL 21.051 10.525 26.314 80 CL 21.051 15.788 31.576 81 CL 10.525 26.314 21.051 82 CL 10.525 10.525 5.263 83 CL 10.525 15.788 10.525 84 CL 10.525 21.051 15.788 85 CL 15.788 26.314 26.314 86 CL 15.788 10.525 10.525 87 CL 15.788 15.788 15.788 88 CL 15.788 21.051 21.051 89 CL 21.051 26.314 31.576 90 CL 21.051 10.525 15.788 91 CL 21.051 15.788 21.051 92 CL 21.051 21.051 26.314 93 CL 26.314 26.314 36.839 94 CL 26.314 10.525 21.051 95 CL 26.314 15.788 26.314 96 CL 26.314 21.051 31.576 97 CL 15.788 31.576 21.051 98 CL 15.788 15.788 5.263 99 CL 15.788 21.051 10.525 100 CL 15.788 26.314 15.788 101 CL 21.051 31.576 26.314 102 CL 21.051 15.788 10.525 103 CL 21.051 21.051 15.788 104 CL 21.051 26.314 21.051 105 CL 26.314 31.576 31.576 106 CL 26.314 15.788 15.788 107 CL 26.314 21.051 21.051 108 CL 26.314 26.314 26.314 109 CL 31.576 31.576 36.839 110 CL 31.576 15.788 21.051 111 CL 31.576 21.051 26.314 112 CL 31.576 26.314 31.576 113 CL 21.051 36.839 21.051 114 CL 21.051 21.051 5.263 115 CL 21.051 26.314 10.525 116 CL 21.051 31.576 15.788 117 CL 26.314 36.839 26.314 118 CL 26.314 21.051 10.525 119 CL 26.314 26.314 15.788 120 CL 26.314 31.576 21.051 121 CL 31.576 36.839 31.576 122 CL 31.576 21.051 15.788 123 CL 31.576 26.314 21.051 124 CL 31.576 31.576 26.314 125 CL 36.839 36.839 36.839 126 CL 36.839 21.051 21.051 127 CL 36.839 26.314 26.314 128 CL 36.839 31.576 31.576 INFORMATION **** SET_MPP **** MPP CRYSTAL CALCULATION INFORMATION **** SET_MPP **** MPP DISABLES SYMADAPT INFORMATION **** SET_MPP **** LOW MEMORY OPTION ACTIVE INFORMATION **** SET_MPP **** USING A DISTRIBUTED DFT GRID INFORMATION **** SET_MPP **** USING DIVIDE AND CONQUER DIAGONALIZATION INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb ******************************************************************************* NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID NEW DEFAULT: DIIS ACCELERATOR ACTIVE USE KEYWORD NODIIS TO TURN IT OFF ******************************************************************************* INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 60 INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 30000000 INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 30000000 INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 10 INFORMATION **** GRADCAL **** ANALYTICAL GRADIENT AFTER SCF COMPLETED INFORMATION **** READM2 **** MPP option selected INFORMATION **** READM2 **** MPP option defaults to DIRECT and MONDIR INFORMATION **** READM2 **** MPP option disables symmetry adaption of the Bloch functions INFORMATION **** READM2 **** USING A DISTRIBUTED DFT GRID INFORMATION **** READM2 **** USING DIVIDE AND CONQUER DIAGONALIZATION ******************************************************************************* N. OF ATOMS PER CELL 128 COULOMB OVERLAP TOL (T1) 10** -8 NUMBER OF SHELLS 768 COULOMB PENETRATION TOL (T2) 10** -8 NUMBER OF AO 1792 EXCHANGE OVERLAP TOL (T3) 10** -8 N. OF ELECTRONS PER CELL 1792 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -8 CORE ELECTRONS PER CELL 1280 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -16 N. OF SYMMETRY OPERATORS 1 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(PERDEW-BURKE-ERNZERHOF)[PERDEW-BURKE-ERNZERHOF] HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 25.0000 CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 2;G SPACE 1 ******************************************************************************* MAX NUMBER OF SCF CYCLES 60 CONVERGENCE ON DELTAP 10**-20 WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**-10 SHRINK. FACT.(MONKH.) 1 1 1 NUMBER OF K POINTS IN THE IBZ 1 SHRINKING FACTOR(GILAT NET) 1 NUMBER OF K POINTS(GILAT NET) 1 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 1) 1-R( 0 0 0) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 21.0508672 21.0508672 -0.1492382 0.1492382 0.1492382 21.0508672 0.0000000 21.0508672 0.1492382 -0.1492382 0.1492382 21.0508672 21.0508672 0.0000000 0.1492382 0.1492382 -0.1492382 DISK SPACE FOR EIGENVECTORS (FTN 10) 3211264 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS DISABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.94 TCPU 0.20 MATRIX SIZE: P(G) 1937792, F(G) 357440, P(G) IRR 971776, F(G) IRR 359424 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 1.17 TCPU 0.43 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 NA 2 2.7778 5.2494 78 CL 0-1 0 114 CL 0 0-1 1 NA 2 2.7849 5.2628 65 CL -1 0 0 126 CL 0-1-1 1 NA 2 2.7920 5.2761 77 CL -1-1 0 113 CL -1 0-1 1 NA 1 3.9285 7.4237 2 NA 0 0 0 1 NA 4 3.9335 7.4332 5 NA 0 0 0 14 NA 0-1 0 17 NA 0 0 0 50 NA 0 0-1 1 NA 2 3.9385 7.4426 29 NA 0-1 0 53 NA 0 0-1 2 NA 6 2.7849 5.2627 66 CL 0 0 0 78 CL 0-1 0 79 CL 0-1 0 114 CL 0 0-1 115 CL 0 0-1 127 CL 0-1-1 2 NA 1 3.9285 7.4237 1 NA 0 0 0 2 NA 11 3.9385 7.4426 3 NA 0 0 0 5 NA 0 0 0 6 NA 0 0 0 14 NA 0-1 0 15 NA 0-1 0 17 NA 0 0 0 18 NA 0 0 0 30 NA 0-1 0 50 NA 0 0-1 51 NA 0 0-1 54 NA 0 0-1 2 NA 8 4.8236 9.1153 65 CL -1 0 0 67 CL 0 0 0 75 CL 0-1 0 94 CL 0-1 0 99 CL 0 0-1 118 CL 0 0-1 126 CL 0-1-1 128 CL 0-1-1 2 NA 6 5.5698 10.5254 21 NA 0 0 0 29 NA 0-1 0 31 NA 0-1 0 53 NA 0 0-1 55 NA 0 0-1 63 NA 0-1-1 2 NA 24 6.2272 11.7678 69 CL -1 0 0 70 CL 0 0 0 74 CL 0-1 0 76 CL 0-1 0 77 CL -1-1 0 80 CL 0-1 0 81 CL -1 0 0 82 CL 0 0 0 90 CL 0-1 0 91 CL 0-1 0 93 CL -1-1 0 95 CL 0-1 0 98 CL 0 0-1 100 CL 0 0-1 102 CL 0 0-1 103 CL 0 0-1 111 CL 0-1-1 112 CL 0-1-1 113 CL -1 0-1 116 CL 0 0-1 117 CL -1 0-1 119 CL 0 0-1 123 CL 0-1-1 124 CL 0-1-1 3 NA 6 2.7849 5.2627 67 CL 0 0 0 79 CL 0-1 0 80 CL 0-1 0 115 CL 0 0-1 116 CL 0 0-1 128 CL 0-1-1 3 NA 12 3.9385 7.4426 2 NA 0 0 0 4 NA 0 0 0 6 NA 0 0 0 7 NA 0 0 0 15 NA 0-1 0 16 NA 0-1 0 18 NA 0 0 0 19 NA 0 0 0 31 NA 0-1 0 51 NA 0 0-1 52 NA 0 0-1 55 NA 0 0-1 3 NA 8 4.8236 9.1153 66 CL 0 0 0 68 CL 0 0 0 76 CL 0-1 0 95 CL 0-1 0 100 CL 0 0-1 119 CL 0 0-1 125 CL 0-1-1 127 CL 0-1-1 3 NA 6 5.5698 10.5254 22 NA 0 0 0 30 NA 0-1 0 32 NA 0-1 0 54 NA 0 0-1 56 NA 0 0-1 64 NA 0-1-1 3 NA 24 6.2272 11.7678 70 CL 0 0 0 71 CL 0 0 0 73 CL 0-1 0 75 CL 0-1 0 77 CL 0-1 0 78 CL 0-1 0 82 CL 0 0 0 83 CL 0 0 0 91 CL 0-1 0 92 CL 0-1 0 94 CL 0-1 0 96 CL 0-1 0 97 CL 0 0-1 99 CL 0 0-1 103 CL 0 0-1 104 CL 0 0-1 109 CL 0-1-1 112 CL 0-1-1 113 CL 0 0-1 114 CL 0 0-1 118 CL 0 0-1 120 CL 0 0-1 121 CL 0-1-1 124 CL 0-1-1 3 NA 24 6.8216 12.8910 5 NA 0 0 0 8 NA 0 0 0 10 NA 0 0 0 12 NA 0-1 0 13 NA 1-1 0 14 NA 0-1 0 17 NA 0 0 0 20 NA 0 0 0 21 NA 0 0 0 23 NA 0 0 0 27 NA 0-1 0 28 NA 0-1 0 34 NA 0 0 0 36 NA 0 0-1 39 NA 0 0-1 40 NA 0 0-1 46 NA 0-1 0 47 NA 0-1 0 49 NA 1 0-1 50 NA 0 0-1 58 NA 0 0-1 59 NA 0 0-1 61 NA 1-1-1 63 NA 0-1-1 4 NA 6 2.7849 5.2627 68 CL 0 0 0 77 CL 0-1 0 80 CL 0-1 0 113 CL 0 0-1 116 CL 0 0-1 125 CL 0-1-1 4 NA 11 3.9385 7.4426 3 NA 0 0 0 7 NA 0 0 0 8 NA 0 0 0 13 NA 1-1 0 16 NA 0-1 0 19 NA 0 0 0 20 NA 0 0 0 32 NA 0-1 0 49 NA 1 0-1 52 NA 0 0-1 56 NA 0 0-1 4 NA 1 3.9485 7.4615 1 NA 1 0 0 4 NA 8 4.8236 9.1153 65 CL 0 0 0 67 CL 0 0 0 73 CL 0-1 0 96 CL 0-1 0 97 CL 0 0-1 120 CL 0 0-1 126 CL 1-1-1 128 CL 0-1-1 4 NA 6 5.5698 10.5254 23 NA 0 0 0 29 NA 1-1 0 31 NA 0-1 0 53 NA 1 0-1 55 NA 0 0-1 61 NA 1-1-1 4 NA 24 6.2272 11.7678 71 CL 0 0 0 72 CL 0 0 0 74 CL 1-1 0 76 CL 0-1 0 78 CL 1-1 0 79 CL 0-1 0 83 CL 0 0 0 84 CL 0 0 0 89 CL 0-1 0 92 CL 0-1 0 93 CL 0-1 0 95 CL 0-1 0 98 CL 1 0-1 100 CL 0 0-1 101 CL 0 0-1 104 CL 0 0-1 109 CL 0-1-1 110 CL 1-1-1 114 CL 1 0-1 115 CL 0 0-1 117 CL 0 0-1 119 CL 0 0-1 121 CL 0-1-1 122 CL 1-1-1 5 NA 6 2.7849 5.2627 65 CL -1 0 0 66 CL 0 0 0 69 CL -1 0 0 114 CL 0 0-1 117 CL -1 0-1 118 CL 0 0-1 5 NA 1 3.9335 7.4332 1 NA 0 0 0 5 NA 11 3.9385 7.4426 2 NA 0 0 0 6 NA 0 0 0 8 NA -1 0 0 9 NA 0 0 0 12 NA -1 0 0 17 NA 0 0 0 21 NA 0 0 0 24 NA -1 0 0 53 NA 0 0-1 54 NA 0 0-1 57 NA 0 0-1 5 NA 8 4.8236 9.1153 70 CL 0 0 0 72 CL -1 0 0 78 CL 0-1 0 81 CL -1 0 0 102 CL 0 0-1 113 CL -1 0-1 115 CL 0 0-1 121 CL -1 0-1 5 NA 6 5.5698 10.5254 18 NA 0 0 0 20 NA -1 0 0 28 NA -1 0 0 50 NA 0 0-1 58 NA 0 0-1 60 NA -1 0-1 5 NA 24 6.2272 11.7678 67 CL 0 0 0 68 CL -1 0 0 73 CL -1 0 0 76 CL -1 0 0 77 CL -1-1 0 79 CL 0-1 0 82 CL 0 0 0 84 CL -1 0 0 85 CL -1 0 0 88 CL -1 0 0 93 CL -1-1 0 94 CL 0-1 0 98 CL 0 0-1 99 CL 0 0-1 101 CL -1 0-1 103 CL 0 0-1 105 CL -1 0-1 106 CL 0 0-1 119 CL 0 0-1 120 CL -1 0-1 122 CL 0 0-1 124 CL -1 0-1 126 CL 0-1-1 127 CL 0-1-1 6 NA 6 2.7849 5.2627 66 CL 0 0 0 67 CL 0 0 0 70 CL 0 0 0 115 CL 0 0-1 118 CL 0 0-1 119 CL 0 0-1 6 NA 12 3.9385 7.4426 2 NA 0 0 0 3 NA 0 0 0 5 NA 0 0 0 7 NA 0 0 0 9 NA 0 0 0 10 NA 0 0 0 18 NA 0 0 0 21 NA 0 0 0 22 NA 0 0 0 54 NA 0 0-1 55 NA 0 0-1 58 NA 0 0-1 6 NA 8 4.8236 9.1153 69 CL -1 0 0 71 CL 0 0 0 79 CL 0-1 0 82 CL 0 0 0 103 CL 0 0-1 114 CL 0 0-1 116 CL 0 0-1 122 CL 0 0-1 6 NA 6 5.5698 10.5254 17 NA 0 0 0 19 NA 0 0 0 25 NA 0 0 0 51 NA 0 0-1 57 NA 0 0-1 59 NA 0 0-1 6 NA 24 6.2272 11.7678 65 CL -1 0 0 68 CL 0 0 0 73 CL -1 0 0 74 CL 0 0 0 78 CL 0-1 0 80 CL 0-1 0 81 CL -1 0 0 83 CL 0 0 0 85 CL -1 0 0 86 CL 0 0 0 94 CL 0-1 0 95 CL 0-1 0 99 CL 0 0-1 100 CL 0 0-1 102 CL 0 0-1 104 CL 0 0-1 106 CL 0 0-1 107 CL 0 0-1 117 CL -1 0-1 120 CL 0 0-1 121 CL -1 0-1 123 CL 0 0-1 127 CL 0-1-1 128 CL 0-1-1 6 NA 1 6.8129 12.8746 1 NA 0 0 0 7 NA 6 2.7849 5.2627 67 CL 0 0 0 68 CL 0 0 0 71 CL 0 0 0 116 CL 0 0-1 119 CL 0 0-1 120 CL 0 0-1 7 NA 12 3.9385 7.4426 3 NA 0 0 0 4 NA 0 0 0 6 NA 0 0 0 8 NA 0 0 0 10 NA 0 0 0 11 NA 0 0 0 19 NA 0 0 0 22 NA 0 0 0 23 NA 0 0 0 55 NA 0 0-1 56 NA 0 0-1 59 NA 0 0-1 7 NA 8 4.8236 9.1153 70 CL 0 0 0 72 CL 0 0 0 80 CL 0-1 0 83 CL 0 0 0 104 CL 0 0-1 113 CL 0 0-1 115 CL 0 0-1 123 CL 0 0-1 7 NA 6 5.5698 10.5254 18 NA 0 0 0 20 NA 0 0 0 26 NA 0 0 0 52 NA 0 0-1 58 NA 0 0-1 60 NA 0 0-1 7 NA 24 6.2272 11.7678 65 CL 0 0 0 66 CL 0 0 0 74 CL 0 0 0 75 CL 0 0 0 77 CL 0-1 0 79 CL 0-1 0 82 CL 0 0 0 84 CL 0 0 0 86 CL 0 0 0 87 CL 0 0 0 95 CL 0-1 0 96 CL 0-1 0 97 CL 0 0-1 100 CL 0 0-1 101 CL 0 0-1 103 CL 0 0-1 107 CL 0 0-1 108 CL 0 0-1 117 CL 0 0-1 118 CL 0 0-1 122 CL 0 0-1 124 CL 0 0-1 125 CL 0-1-1 128 CL 0-1-1 7 NA 23 6.8216 12.8910 2 NA 0 0 0 9 NA 0 0 0 12 NA 0 0 0 14 NA 0 0 0 16 NA 0-1 0 21 NA 0 0 0 24 NA 0 0 0 25 NA 0 0 0 27 NA 0 0 0 31 NA 0-1 0 32 NA 0-1 0 34 NA 0 0 0 35 NA 0 0 0 38 NA 0 0 0 40 NA 0 0-1 43 NA 0 0-1 44 NA 0 0-1 49 NA 1 0-1 51 NA 0 0-1 53 NA 1 0-1 54 NA 0 0-1 62 NA 0 0-1 63 NA 0 0-1 8 NA 6 2.7849 5.2627 65 CL 0 0 0 68 CL 0 0 0 72 CL 0 0 0 113 CL 0 0-1 117 CL 0 0-1 120 CL 0 0-1 8 NA 11 3.9385 7.4426 4 NA 0 0 0 5 NA 1 0 0 7 NA 0 0 0 11 NA 0 0 0 12 NA 0 0 0 20 NA 0 0 0 23 NA 0 0 0 24 NA 0 0 0 53 NA 1 0-1 56 NA 0 0-1 60 NA 0 0-1 8 NA 1 3.9435 7.4521 1 NA 1 0 0 8 NA 8 4.8236 9.1153 69 CL 0 0 0 71 CL 0 0 0 77 CL 0-1 0 84 CL 0 0 0 101 CL 0 0-1 114 CL 1 0-1 116 CL 0 0-1 124 CL 0 0-1 8 NA 6 5.5698 10.5254 17 NA 1 0 0 19 NA 0 0 0 27 NA 0 0 0 49 NA 1 0-1 57 NA 1 0-1 59 NA 0 0-1 8 NA 24 6.2272 11.7678 66 CL 1 0 0 67 CL 0 0 0 75 CL 0 0 0 76 CL 0 0 0 78 CL 1-1 0 80 CL 0-1 0 81 CL 0 0 0 83 CL 0 0 0 87 CL 0 0 0 88 CL 0 0 0 93 CL 0-1 0 96 CL 0-1 0 97 CL 0 0-1 98 CL 1 0-1 102 CL 1 0-1 104 CL 0 0-1 105 CL 0 0-1 108 CL 0 0-1 118 CL 1 0-1 119 CL 0 0-1 121 CL 0 0-1 123 CL 0 0-1 125 CL 0-1-1 126 CL 1-1-1 9 NA 6 2.7849 5.2627 69 CL -1 0 0 70 CL 0 0 0 73 CL -1 0 0 118 CL 0 0-1 121 CL -1 0-1 122 CL 0 0-1 9 NA 12 3.9385 7.4426 5 NA 0 0 0 6 NA 0 0 0 10 NA 0 0 0 12 NA -1 0 0 13 NA 0 0 0 16 NA -1 0 0 21 NA 0 0 0 25 NA 0 0 0 28 NA -1 0 0 57 NA 0 0-1 58 NA 0 0-1 61 NA 0 0-1 9 NA 8 4.8236 9.1153 66 CL 0 0 0 74 CL 0 0 0 76 CL -1 0 0 85 CL -1 0 0 106 CL 0 0-1 117 CL -1 0-1 119 CL 0 0-1 125 CL -1 0-1 9 NA 6 5.5698 10.5254 22 NA 0 0 0 24 NA -1 0 0 32 NA -1 0 0 54 NA 0 0-1 62 NA 0 0-1 64 NA -1 0-1 9 NA 24 6.2272 11.7678 65 CL -1 0 0 67 CL 0 0 0 71 CL 0 0 0 72 CL -1 0 0 77 CL -1 0 0 80 CL -1 0 0 81 CL -1 0 0 82 CL 0 0 0 86 CL 0 0 0 88 CL -1 0 0 89 CL -1 0 0 92 CL -1 0 0 102 CL 0 0-1 103 CL 0 0-1 105 CL -1 0-1 107 CL 0 0-1 109 CL -1 0-1 110 CL 0 0-1 114 CL 0 0-1 115 CL 0 0-1 123 CL 0 0-1 124 CL -1 0-1 126 CL 0 0-1 128 CL -1 0-1 9 NA 24 6.8216 12.8910 2 NA 0 0 0 4 NA -1 1 0 7 NA 0 0 0 8 NA -1 0 0 14 NA 0 0 0 15 NA -1 0 0 17 NA 0 0 0 18 NA 0 0 0 26 NA 0 0 0 27 NA -1 0 0 29 NA 0 0 0 31 NA -1 0 0 37 NA 0 0 0 40 NA -1 0 0 42 NA 0 0-1 44 NA -1 0 0 45 NA 0 0-1 46 NA 0 0-1 49 NA 0 1-1 52 NA -1 1-1 53 NA 0 0-1 55 NA 0 0-1 59 NA 0 0-1 60 NA -1 0-1 10 NA 6 2.7849 5.2627 70 CL 0 0 0 71 CL 0 0 0 74 CL 0 0 0 119 CL 0 0-1 122 CL 0 0-1 123 CL 0 0-1 10 NA 12 3.9385 7.4426 6 NA 0 0 0 7 NA 0 0 0 9 NA 0 0 0 11 NA 0 0 0 13 NA 0 0 0 14 NA 0 0 0 22 NA 0 0 0 25 NA 0 0 0 26 NA 0 0 0 58 NA 0 0-1 59 NA 0 0-1 62 NA 0 0-1 10 NA 8 4.8236 9.1153 67 CL 0 0 0 73 CL -1 0 0 75 CL 0 0 0 86 CL 0 0 0 107 CL 0 0-1 118 CL 0 0-1 120 CL 0 0-1 126 CL 0 0-1 10 NA 6 5.5698 10.5254 21 NA 0 0 0 23 NA 0 0 0 29 NA 0 0 0 55 NA 0 0-1 61 NA 0 0-1 63 NA 0 0-1 10 NA 24 6.2272 11.7678 66 CL 0 0 0 68 CL 0 0 0 69 CL -1 0 0 72 CL 0 0 0 77 CL -1 0 0 78 CL 0 0 0 82 CL 0 0 0 83 CL 0 0 0 85 CL -1 0 0 87 CL 0 0 0 89 CL -1 0 0 90 CL 0 0 0 103 CL 0 0-1 104 CL 0 0-1 106 CL 0 0-1 108 CL 0 0-1 110 CL 0 0-1 111 CL 0 0-1 115 CL 0 0-1 116 CL 0 0-1 121 CL -1 0-1 124 CL 0 0-1 125 CL -1 0-1 127 CL 0 0-1 10 NA 23 6.8216 12.8910 3 NA 0 0 0 5 NA 0 0 0 8 NA 0 0 0 15 NA 0 0 0 16 NA -1 0 0 18 NA 0 0 0 19 NA 0 0 0 27 NA 0 0 0 28 NA -1 0 0 30 NA 0 0 0 32 NA -1 0 0 37 NA 0 0 0 38 NA 0 0 0 41 NA 0 0 0 43 NA 0 0-1 46 NA 0 0-1 47 NA 0 0-1 49 NA 0 1-1 50 NA 0 1-1 54 NA 0 0-1 56 NA 0 0-1 57 NA 0 0-1 60 NA 0 0-1 11 NA 6 2.7849 5.2627 71 CL 0 0 0 72 CL 0 0 0 75 CL 0 0 0 120 CL 0 0-1 123 CL 0 0-1 124 CL 0 0-1 11 NA 12 3.9385 7.4426 7 NA 0 0 0 8 NA 0 0 0 10 NA 0 0 0 12 NA 0 0 0 14 NA 0 0 0 15 NA 0 0 0 23 NA 0 0 0 26 NA 0 0 0 27 NA 0 0 0 59 NA 0 0-1 60 NA 0 0-1 63 NA 0 0-1 11 NA 8 4.8236 9.1153 68 CL 0 0 0 74 CL 0 0 0 76 CL 0 0 0 87 CL 0 0 0 108 CL 0 0-1 117 CL 0 0-1 119 CL 0 0-1 127 CL 0 0-1 11 NA 6 5.5698 10.5254 22 NA 0 0 0 24 NA 0 0 0 30 NA 0 0 0 56 NA 0 0-1 62 NA 0 0-1 64 NA 0 0-1 11 NA 24 6.2272 11.7678 65 CL 0 0 0 67 CL 0 0 0 69 CL 0 0 0 70 CL 0 0 0 78 CL 0 0 0 79 CL 0 0 0 83 CL 0 0 0 84 CL 0 0 0 86 CL 0 0 0 88 CL 0 0 0 90 CL 0 0 0 91 CL 0 0 0 101 CL 0 0-1 104 CL 0 0-1 105 CL 0 0-1 107 CL 0 0-1 111 CL 0 0-1 112 CL 0 0-1 113 CL 0 0-1 116 CL 0 0-1 121 CL 0 0-1 122 CL 0 0-1 126 CL 0 0-1 128 CL 0 0-1 11 NA 24 6.8216 12.8910 2 NA 0 1 0 4 NA 0 0 0 5 NA 1 0 0 6 NA 0 0 0 13 NA 0 0 0 16 NA 0 0 0 19 NA 0 0 0 20 NA 0 0 0 25 NA 0 0 0 28 NA 0 0 0 29 NA 0 0 0 31 NA 0 0 0 38 NA 0 0 0 39 NA 0 0 0 42 NA 0 0 0 44 NA 0 0-1 47 NA 0 0-1 48 NA 0 0-1 50 NA 0 1-1 51 NA 0 1-1 53 NA 1 0-1 55 NA 0 0-1 57 NA 1 0-1 58 NA 0 0-1 12 NA 6 2.7849 5.2627 69 CL 0 0 0 72 CL 0 0 0 76 CL 0 0 0 117 CL 0 0-1 121 CL 0 0-1 124 CL 0 0-1 12 NA 12 3.9385 7.4426 5 NA 1 0 0 8 NA 0 0 0 9 NA 1 0 0 11 NA 0 0 0 15 NA 0 0 0 16 NA 0 0 0 24 NA 0 0 0 27 NA 0 0 0 28 NA 0 0 0 57 NA 1 0-1 60 NA 0 0-1 64 NA 0 0-1 12 NA 8 4.8236 9.1153 65 CL 0 0 0 73 CL 0 0 0 75 CL 0 0 0 88 CL 0 0 0 105 CL 0 0-1 118 CL 1 0-1 120 CL 0 0-1 128 CL 0 0-1 12 NA 6 5.5698 10.5254 21 NA 1 0 0 23 NA 0 0 0 31 NA 0 0 0 53 NA 1 0-1 61 NA 1 0-1 63 NA 0 0-1 12 NA 24 6.2272 11.7678 66 CL 1 0 0 68 CL 0 0 0 70 CL 1 0 0 71 CL 0 0 0 79 CL 0 0 0 80 CL 0 0 0 81 CL 0 0 0 84 CL 0 0 0 85 CL 0 0 0 87 CL 0 0 0 91 CL 0 0 0 92 CL 0 0 0 101 CL 0 0-1 102 CL 1 0-1 106 CL 1 0-1 108 CL 0 0-1 109 CL 0 0-1 112 CL 0 0-1 113 CL 0 0-1 114 CL 1 0-1 122 CL 1 0-1 123 CL 0 0-1 125 CL 0 0-1 127 CL 0 0-1 12 NA 23 6.8216 12.8910 3 NA 0 1 0 6 NA 1 0 0 7 NA 0 0 0 13 NA 1 0 0 14 NA 0 0 0 17 NA 1 0 0 20 NA 0 0 0 25 NA 1 0 0 26 NA 0 0 0 30 NA 0 0 0 32 NA 0 0 0 39 NA 0 0 0 40 NA 0 0 0 41 NA 1 0-1 43 NA 0 0 0 45 NA 1 0-1 48 NA 0 0-1 51 NA 0 1-1 52 NA 0 1-1 54 NA 1 0-1 56 NA 0 0-1 58 NA 1 0-1 59 NA 0 0-1 13 NA 6 2.7849 5.2627 73 CL -1 0 0 74 CL 0 0 0 77 CL -1 0 0 122 CL 0 0-1 125 CL -1 0-1 126 CL 0 0-1 13 NA 11 3.9385 7.4426 4 NA -1 1 0 9 NA 0 0 0 10 NA 0 0 0 14 NA 0 0 0 16 NA -1 0 0 25 NA 0 0 0 29 NA 0 0 0 32 NA -1 0 0 49 NA 0 1-1 61 NA 0 0-1 62 NA 0 0-1 13 NA 1 3.9435 7.4521 1 NA 0 1 0 13 NA 8 4.8236 9.1153 70 CL 0 0 0 78 CL 0 0 0 80 CL -1 0 0 89 CL -1 0 0 110 CL 0 0-1 113 CL -1 1-1 121 CL -1 0-1 123 CL 0 0-1 13 NA 6 5.5698 10.5254 20 NA -1 1 0 26 NA 0 0 0 28 NA -1 0 0 50 NA 0 1-1 52 NA -1 1-1 58 NA 0 0-1 13 NA 24 6.2272 11.7678 65 CL -1 1 0 68 CL -1 1 0 69 CL -1 0 0 71 CL 0 0 0 75 CL 0 0 0 76 CL -1 0 0 85 CL -1 0 0 86 CL 0 0 0 90 CL 0 0 0 92 CL -1 0 0 93 CL -1 0 0 96 CL -1 0 0 97 CL -1 1-1 98 CL 0 1-1 106 CL 0 0-1 107 CL 0 0-1 109 CL -1 0-1 111 CL 0 0-1 114 CL 0 1-1 116 CL -1 1-1 118 CL 0 0-1 119 CL 0 0-1 127 CL 0 0-1 128 CL -1 0-1 14 NA 6 2.7849 5.2627 74 CL 0 0 0 75 CL 0 0 0 78 CL 0 0 0 123 CL 0 0-1 126 CL 0 0-1 127 CL 0 0-1 14 NA 1 3.9335 7.4332 1 NA 0 1 0 14 NA 11 3.9385 7.4426 2 NA 0 1 0 10 NA 0 0 0 11 NA 0 0 0 13 NA 0 0 0 15 NA 0 0 0 26 NA 0 0 0 29 NA 0 0 0 30 NA 0 0 0 50 NA 0 1-1 62 NA 0 0-1 63 NA 0 0-1 14 NA 8 4.8236 9.1153 71 CL 0 0 0 77 CL -1 0 0 79 CL 0 0 0 90 CL 0 0 0 111 CL 0 0-1 114 CL 0 1-1 122 CL 0 0-1 124 CL 0 0-1 14 NA 6 5.5698 10.5254 17 NA 0 1 0 25 NA 0 0 0 27 NA 0 0 0 49 NA 0 1-1 51 NA 0 1-1 59 NA 0 0-1 14 NA 24 6.2272 11.7678 65 CL -1 1 0 66 CL 0 1 0 70 CL 0 0 0 72 CL 0 0 0 73 CL -1 0 0 76 CL 0 0 0 86 CL 0 0 0 87 CL 0 0 0 89 CL -1 0 0 91 CL 0 0 0 93 CL -1 0 0 94 CL 0 0 0 98 CL 0 1-1 99 CL 0 1-1 107 CL 0 0-1 108 CL 0 0-1 110 CL 0 0-1 112 CL 0 0-1 113 CL -1 1-1 115 CL 0 1-1 119 CL 0 0-1 120 CL 0 0-1 125 CL -1 0-1 128 CL 0 0-1 15 NA 6 2.7849 5.2627 75 CL 0 0 0 76 CL 0 0 0 79 CL 0 0 0 124 CL 0 0-1 127 CL 0 0-1 128 CL 0 0-1 15 NA 12 3.9385 7.4426 2 NA 0 1 0 3 NA 0 1 0 11 NA 0 0 0 12 NA 0 0 0 14 NA 0 0 0 16 NA 0 0 0 27 NA 0 0 0 30 NA 0 0 0 31 NA 0 0 0 51 NA 0 1-1 63 NA 0 0-1 64 NA 0 0-1 15 NA 8 4.8236 9.1153 72 CL 0 0 0 78 CL 0 0 0 80 CL 0 0 0 91 CL 0 0 0 112 CL 0 0-1 115 CL 0 1-1 121 CL 0 0-1 123 CL 0 0-1 15 NA 6 5.5698 10.5254 18 NA 0 1 0 26 NA 0 0 0 28 NA 0 0 0 50 NA 0 1-1 52 NA 0 1-1 60 NA 0 0-1 15 NA 24 6.2272 11.7678 66 CL 0 1 0 67 CL 0 1 0 69 CL 0 0 0 71 CL 0 0 0 73 CL 0 0 0 74 CL 0 0 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1 6 NA 1 0 1 7 NA 0 0 1 15 NA 0 0 1 16 NA 0 0 1 17 NA 1 0 1 20 NA 0 0 1 21 NA 1 0 1 23 NA 0 0 1 27 NA 0 0 1 28 NA 0 0 1 37 NA 1 0 0 38 NA 1 0 0 42 NA 1 0 0 44 NA 0 0 0 45 NA 1 0 0 48 NA 0 0 0 49 NA 1 0 0 50 NA 1 0 0 58 NA 1 0 0 59 NA 0 0 0 61 NA 1 0 0 63 NA 0 0 0 118 CL 6 2.7849 5.2627 5 NA 0 0 1 6 NA 0 0 1 9 NA 0 0 1 54 NA 0 0 0 57 NA 0 0 0 58 NA 0 0 0 118 CL 12 3.9385 7.4426 66 CL 0 0 1 69 CL -1 0 1 70 CL 0 0 1 102 CL 0 0 0 103 CL 0 0 0 106 CL 0 0 0 114 CL 0 0 0 115 CL 0 0 0 117 CL -1 0 0 119 CL 0 0 0 121 CL -1 0 0 122 CL 0 0 0 118 CL 8 4.8236 9.1153 2 NA 0 0 1 10 NA 0 0 1 12 NA -1 0 1 21 NA 0 0 1 42 NA 0 0 0 53 NA 0 0 0 55 NA 0 0 0 61 NA 0 0 0 118 CL 6 5.5698 10.5254 65 CL -1 0 1 67 CL 0 0 1 73 CL -1 0 1 99 CL 0 0 0 105 CL -1 0 0 107 CL 0 0 0 118 CL 1 6.2209 11.7558 1 NA 0 0 1 118 CL 23 6.2272 11.7678 3 NA 0 0 1 7 NA 0 0 1 8 NA -1 0 1 13 NA 0 0 1 16 NA -1 0 1 17 NA 0 0 1 18 NA 0 0 1 22 NA 0 0 1 24 NA -1 0 1 25 NA 0 0 1 28 NA -1 0 1 38 NA 0 0 0 39 NA 0 0 0 41 NA 0 0 0 43 NA 0 0 0 45 NA 0 0 0 46 NA 0 0 0 50 NA 0 0 0 51 NA 0 0 0 59 NA 0 0 0 60 NA -1 0 0 62 NA 0 0 0 64 NA -1 0 0 119 CL 6 2.7849 5.2627 6 NA 0 0 1 7 NA 0 0 1 10 NA 0 0 1 55 NA 0 0 0 58 NA 0 0 0 59 NA 0 0 0 119 CL 12 3.9385 7.4426 67 CL 0 0 1 70 CL 0 0 1 71 CL 0 0 1 103 CL 0 0 0 104 CL 0 0 0 107 CL 0 0 0 115 CL 0 0 0 116 CL 0 0 0 118 CL 0 0 0 120 CL 0 0 0 122 CL 0 0 0 123 CL 0 0 0 119 CL 8 4.8236 9.1153 3 NA 0 0 1 9 NA 0 0 1 11 NA 0 0 1 22 NA 0 0 1 43 NA 0 0 0 54 NA 0 0 0 56 NA 0 0 0 62 NA 0 0 0 119 CL 6 5.5698 10.5254 66 CL 0 0 1 68 CL 0 0 1 74 CL 0 0 1 100 CL 0 0 0 106 CL 0 0 0 108 CL 0 0 0 119 CL 24 6.2272 11.7678 2 NA 0 0 1 4 NA 0 0 1 5 NA 0 0 1 8 NA 0 0 1 13 NA 0 0 1 14 NA 0 0 1 18 NA 0 0 1 19 NA 0 0 1 21 NA 0 0 1 23 NA 0 0 1 25 NA 0 0 1 26 NA 0 0 1 39 NA 0 0 0 40 NA 0 0 0 42 NA 0 0 0 44 NA 0 0 0 46 NA 0 0 0 47 NA 0 0 0 51 NA 0 0 0 52 NA 0 0 0 57 NA 0 0 0 60 NA 0 0 0 61 NA 0 0 0 63 NA 0 0 0 119 CL 24 6.8216 12.8910 69 CL -1 0 1 72 CL 0 0 1 73 CL -1 0 1 75 CL 0 0 1 79 CL 0-1 1 80 CL 0-1 1 82 CL 0 0 1 83 CL 0 0 1 86 CL 0 0 1 88 CL 0 0 0 91 CL 0 0 0 92 CL 0 0 0 97 CL 0 0 0 99 CL 0 0 0 101 CL 0 0 0 102 CL 0 0 0 110 CL 0 0 0 111 CL 0 0 0 113 CL 0 0 0 114 CL 0 0 0 121 CL -1 0 0 124 CL 0 0 0 126 CL 0 0 0 128 CL 0-1 0 120 CL 6 2.7849 5.2627 7 NA 0 0 1 8 NA 0 0 1 11 NA 0 0 1 56 NA 0 0 0 59 NA 0 0 0 60 NA 0 0 0 120 CL 12 3.9385 7.4426 68 CL 0 0 1 71 CL 0 0 1 72 CL 0 0 1 101 CL 0 0 0 104 CL 0 0 0 108 CL 0 0 0 113 CL 0 0 0 116 CL 0 0 0 117 CL 0 0 0 119 CL 0 0 0 123 CL 0 0 0 124 CL 0 0 0 120 CL 8 4.8236 9.1153 4 NA 0 0 1 10 NA 0 0 1 12 NA 0 0 1 23 NA 0 0 1 44 NA 0 0 0 53 NA 1 0 0 55 NA 0 0 0 63 NA 0 0 0 120 CL 6 5.5698 10.5254 65 CL 0 0 1 67 CL 0 0 1 75 CL 0 0 1 97 CL 0 0 0 105 CL 0 0 0 107 CL 0 0 0 120 CL 23 6.2272 11.7678 3 NA 0 0 1 5 NA 1 0 1 6 NA 0 0 1 14 NA 0 0 1 15 NA 0 0 1 19 NA 0 0 1 20 NA 0 0 1 22 NA 0 0 1 24 NA 0 0 1 26 NA 0 0 1 27 NA 0 0 1 37 NA 1 0 0 40 NA 0 0 0 41 NA 1 0 0 43 NA 0 0 0 47 NA 0 0 0 48 NA 0 0 0 49 NA 1 0 0 52 NA 0 0 0 57 NA 1 0 0 58 NA 0 0 0 62 NA 0 0 0 64 NA 0 0 0 120 CL 1 6.2336 11.7798 1 NA 1 0 1 121 CL 6 2.7849 5.2627 9 NA 1 0 1 12 NA 0 0 1 16 NA 0 0 1 57 NA 1 0 0 61 NA 1 0 0 64 NA 0 0 0 121 CL 12 3.9385 7.4426 69 CL 0 0 1 73 CL 0 0 1 76 CL 0 0 1 105 CL 0 0 0 106 CL 1 0 0 109 CL 0 0 0 117 CL 0 0 0 118 CL 1 0 0 122 CL 1 0 0 124 CL 0 0 0 125 CL 0 0 0 128 CL 0 0 0 121 CL 8 4.8236 9.1153 5 NA 1 0 1 13 NA 1 0 1 15 NA 0 0 1 28 NA 0 0 1 45 NA 1 0 0 52 NA 0 1 0 58 NA 1 0 0 60 NA 0 0 0 121 CL 6 5.5698 10.5254 70 CL 1 0 1 72 CL 0 0 1 80 CL 0 0 1 102 CL 1 0 0 110 CL 1 0 0 112 CL 0 0 0 121 CL 24 6.2272 11.7678 3 NA 0 1 1 4 NA 0 1 1 6 NA 1 0 1 8 NA 0 0 1 10 NA 1 0 1 11 NA 0 0 1 21 NA 1 0 1 24 NA 0 0 1 25 NA 1 0 1 27 NA 0 0 1 31 NA 0 0 1 32 NA 0 0 1 33 NA 1 1 0 36 NA 0 1 0 41 NA 1 0 0 42 NA 1 0 0 46 NA 1 0 0 48 NA 0 0 0 49 NA 1 1 0 51 NA 0 1 0 53 NA 1 0 0 54 NA 1 0 0 62 NA 1 0 0 63 NA 0 0 0 121 CL 24 6.8216 12.8910 65 CL 0 0 1 66 CL 1 0 1 74 CL 1 0 1 75 CL 0 0 1 77 CL 0 0 1 79 CL 0 0 1 85 CL 0 0 1 88 CL 0 0 1 90 CL 1 0 0 92 CL 0 0 1 93 CL 0 0 0 94 CL 1 0 0 97 CL 0 1 0 100 CL 0 1 0 101 CL 0 0 0 103 CL 1 0 0 107 CL 1 0 0 108 CL 0 0 0 114 CL 1 0 0 116 CL 0 1 0 119 CL 1 0 0 120 CL 0 0 0 126 CL 1 0 0 127 CL 0 0 0 122 CL 6 2.7849 5.2627 9 NA 0 0 1 10 NA 0 0 1 13 NA 0 0 1 58 NA 0 0 0 61 NA 0 0 0 62 NA 0 0 0 122 CL 12 3.9385 7.4426 70 CL 0 0 1 73 CL -1 0 1 74 CL 0 0 1 106 CL 0 0 0 107 CL 0 0 0 110 CL 0 0 0 118 CL 0 0 0 119 CL 0 0 0 121 CL -1 0 0 123 CL 0 0 0 125 CL -1 0 0 126 CL 0 0 0 122 CL 8 4.8236 9.1153 6 NA 0 0 1 14 NA 0 0 1 16 NA -1 0 1 25 NA 0 0 1 46 NA 0 0 0 49 NA 0 1 0 57 NA 0 0 0 59 NA 0 0 0 122 CL 6 5.5698 10.5254 69 CL -1 0 1 71 CL 0 0 1 77 CL -1 0 1 103 CL 0 0 0 109 CL -1 0 0 111 CL 0 0 0 122 CL 23 6.2272 11.7678 4 NA -1 1 1 5 NA 0 0 1 7 NA 0 0 1 11 NA 0 0 1 12 NA -1 0 1 21 NA 0 0 1 22 NA 0 0 1 26 NA 0 0 1 28 NA -1 0 1 29 NA 0 0 1 32 NA -1 0 1 33 NA 0 1 0 34 NA 0 1 0 42 NA 0 0 0 43 NA 0 0 0 45 NA 0 0 0 47 NA 0 0 0 50 NA 0 1 0 52 NA -1 1 0 54 NA 0 0 0 55 NA 0 0 0 63 NA 0 0 0 64 NA -1 0 0 122 CL 1 6.2304 11.7738 1 NA 0 1 1 123 CL 6 2.7849 5.2627 10 NA 0 0 1 11 NA 0 0 1 14 NA 0 0 1 59 NA 0 0 0 62 NA 0 0 0 63 NA 0 0 0 123 CL 12 3.9385 7.4426 71 CL 0 0 1 74 CL 0 0 1 75 CL 0 0 1 107 CL 0 0 0 108 CL 0 0 0 111 CL 0 0 0 119 CL 0 0 0 120 CL 0 0 0 122 CL 0 0 0 124 CL 0 0 0 126 CL 0 0 0 127 CL 0 0 0 123 CL 8 4.8236 9.1153 7 NA 0 0 1 13 NA 0 0 1 15 NA 0 0 1 26 NA 0 0 1 47 NA 0 0 0 50 NA 0 1 0 58 NA 0 0 0 60 NA 0 0 0 123 CL 6 5.5698 10.5254 70 CL 0 0 1 72 CL 0 0 1 78 CL 0 0 1 104 CL 0 0 0 110 CL 0 0 0 112 CL 0 0 0 123 CL 1 6.2241 11.7618 1 NA 0 1 1 123 CL 23 6.2272 11.7678 2 NA 0 1 1 6 NA 0 0 1 8 NA 0 0 1 9 NA 0 0 1 12 NA 0 0 1 22 NA 0 0 1 23 NA 0 0 1 25 NA 0 0 1 27 NA 0 0 1 29 NA 0 0 1 30 NA 0 0 1 34 NA 0 1 0 35 NA 0 1 0 43 NA 0 0 0 44 NA 0 0 0 46 NA 0 0 0 48 NA 0 0 0 49 NA 0 1 0 51 NA 0 1 0 55 NA 0 0 0 56 NA 0 0 0 61 NA 0 0 0 64 NA 0 0 0 124 CL 6 2.7849 5.2627 11 NA 0 0 1 12 NA 0 0 1 15 NA 0 0 1 60 NA 0 0 0 63 NA 0 0 0 64 NA 0 0 0 124 CL 12 3.9385 7.4426 72 CL 0 0 1 75 CL 0 0 1 76 CL 0 0 1 105 CL 0 0 0 108 CL 0 0 0 112 CL 0 0 0 117 CL 0 0 0 120 CL 0 0 0 121 CL 0 0 0 123 CL 0 0 0 127 CL 0 0 0 128 CL 0 0 0 124 CL 8 4.8236 9.1153 8 NA 0 0 1 14 NA 0 0 1 16 NA 0 0 1 27 NA 0 0 1 48 NA 0 0 0 51 NA 0 1 0 57 NA 1 0 0 59 NA 0 0 0 124 CL 6 5.5698 10.5254 69 CL 0 0 1 71 CL 0 0 1 79 CL 0 0 1 101 CL 0 0 0 109 CL 0 0 0 111 CL 0 0 0 124 CL 24 6.2272 11.7678 2 NA 0 1 1 3 NA 0 1 1 5 NA 1 0 1 7 NA 0 0 1 9 NA 1 0 1 10 NA 0 0 1 23 NA 0 0 1 24 NA 0 0 1 26 NA 0 0 1 28 NA 0 0 1 30 NA 0 0 1 31 NA 0 0 1 35 NA 0 1 0 36 NA 0 1 0 41 NA 1 0 0 44 NA 0 0 0 45 NA 1 0 0 47 NA 0 0 0 50 NA 0 1 0 52 NA 0 1 0 53 NA 1 0 0 56 NA 0 0 0 61 NA 1 0 0 62 NA 0 0 0 124 CL 24 6.8216 12.8910 65 CL 0 0 1 68 CL 0 0 1 73 CL 0 0 1 74 CL 0 0 1 78 CL 0 0 1 80 CL 0 0 1 87 CL 0 0 1 88 CL 0 0 1 89 CL 0 0 0 91 CL 0 0 1 93 CL 0 0 0 96 CL 0 0 0 99 CL 0 1 0 100 CL 0 1 0 102 CL 1 0 0 104 CL 0 0 0 106 CL 1 0 0 107 CL 0 0 0 113 CL 0 0 0 115 CL 0 1 0 118 CL 1 0 0 119 CL 0 0 0 125 CL 0 0 0 126 CL 0 0 0 125 CL 6 2.7849 5.2627 4 NA 0 1 1 13 NA 1 0 1 16 NA 0 0 1 49 NA 1 1 0 52 NA 0 1 0 61 NA 1 0 0 125 CL 12 3.9385 7.4426 73 CL 0 0 1 77 CL 0 0 1 80 CL 0 0 1 97 CL 0 1 0 109 CL 0 0 0 110 CL 1 0 0 113 CL 0 1 0 116 CL 0 1 0 121 CL 0 0 0 122 CL 1 0 0 126 CL 1 0 0 128 CL 0 0 0 125 CL 7 4.8236 9.1153 3 NA 0 1 1 9 NA 1 0 1 32 NA 0 0 1 33 NA 1 1 0 56 NA 0 1 0 62 NA 1 0 0 64 NA 0 0 0 125 CL 1 4.8318 9.1307 1 NA 1 1 1 125 CL 6 5.5698 10.5254 68 CL 0 1 1 74 CL 1 0 1 76 CL 0 0 1 98 CL 1 1 0 100 CL 0 1 0 106 CL 1 0 0 125 CL 24 6.2272 11.7678 7 NA 0 1 1 8 NA 0 1 1 10 NA 1 0 1 12 NA 0 0 1 14 NA 1 0 1 15 NA 0 0 1 19 NA 0 1 1 20 NA 0 1 1 25 NA 1 0 1 28 NA 0 0 1 29 NA 1 0 1 31 NA 0 0 1 34 NA 1 1 0 36 NA 0 1 0 37 NA 1 1 0 40 NA 0 1 0 45 NA 1 0 0 46 NA 1 0 0 50 NA 1 1 0 51 NA 0 1 0 53 NA 1 1 0 55 NA 0 1 0 57 NA 1 0 0 58 NA 1 0 0 126 CL 5 2.7849 5.2627 13 NA 0 0 1 14 NA 0 0 1 49 NA 0 1 0 50 NA 0 1 0 62 NA 0 0 0 126 CL 1 2.7849 5.2628 1 NA 0 1 1 126 CL 12 3.9385 7.4426 74 CL 0 0 1 77 CL -1 0 1 78 CL 0 0 1 98 CL 0 1 0 110 CL 0 0 0 111 CL 0 0 0 113 CL -1 1 0 114 CL 0 1 0 122 CL 0 0 0 123 CL 0 0 0 125 CL -1 0 0 127 CL 0 0 0 126 CL 8 4.8236 9.1153 2 NA 0 1 1 4 NA -1 1 1 10 NA 0 0 1 29 NA 0 0 1 34 NA 0 1 0 53 NA 0 1 0 61 NA 0 0 0 63 NA 0 0 0 126 CL 6 5.5698 10.5254 65 CL -1 1 1 73 CL -1 0 1 75 CL 0 0 1 97 CL -1 1 0 99 CL 0 1 0 107 CL 0 0 0 126 CL 24 6.2272 11.7678 5 NA 0 1 1 8 NA -1 1 1 9 NA 0 0 1 11 NA 0 0 1 15 NA 0 0 1 16 NA -1 0 1 17 NA 0 1 1 20 NA -1 1 1 25 NA 0 0 1 26 NA 0 0 1 30 NA 0 0 1 32 NA -1 0 1 33 NA 0 1 0 35 NA 0 1 0 37 NA 0 1 0 38 NA 0 1 0 46 NA 0 0 0 47 NA 0 0 0 51 NA 0 1 0 52 NA -1 1 0 54 NA 0 1 0 56 NA -1 1 0 58 NA 0 0 0 59 NA 0 0 0 127 CL 6 2.7849 5.2627 2 NA 0 1 1 14 NA 0 0 1 15 NA 0 0 1 50 NA 0 1 0 51 NA 0 1 0 63 NA 0 0 0 127 CL 12 3.9385 7.4426 75 CL 0 0 1 78 CL 0 0 1 79 CL 0 0 1 99 CL 0 1 0 111 CL 0 0 0 112 CL 0 0 0 114 CL 0 1 0 115 CL 0 1 0 123 CL 0 0 0 124 CL 0 0 0 126 CL 0 0 0 128 CL 0 0 0 127 CL 1 4.8154 9.0999 1 NA 0 1 1 127 CL 7 4.8236 9.1153 3 NA 0 1 1 11 NA 0 0 1 30 NA 0 0 1 35 NA 0 1 0 54 NA 0 1 0 62 NA 0 0 0 64 NA 0 0 0 127 CL 6 5.5698 10.5254 66 CL 0 1 1 74 CL 0 0 1 76 CL 0 0 1 98 CL 0 1 0 100 CL 0 1 0 108 CL 0 0 0 127 CL 24 6.2272 11.7678 5 NA 0 1 1 6 NA 0 1 1 10 NA 0 0 1 12 NA 0 0 1 13 NA 0 0 1 16 NA 0 0 1 17 NA 0 1 1 18 NA 0 1 1 26 NA 0 0 1 27 NA 0 0 1 29 NA 0 0 1 31 NA 0 0 1 34 NA 0 1 0 36 NA 0 1 0 38 NA 0 1 0 39 NA 0 1 0 47 NA 0 0 0 48 NA 0 0 0 49 NA 0 1 0 52 NA 0 1 0 53 NA 0 1 0 55 NA 0 1 0 59 NA 0 0 0 60 NA 0 0 0 128 CL 6 2.7849 5.2627 3 NA 0 1 1 15 NA 0 0 1 16 NA 0 0 1 51 NA 0 1 0 52 NA 0 1 0 64 NA 0 0 0 128 CL 12 3.9385 7.4426 76 CL 0 0 1 79 CL 0 0 1 80 CL 0 0 1 100 CL 0 1 0 109 CL 0 0 0 112 CL 0 0 0 115 CL 0 1 0 116 CL 0 1 0 121 CL 0 0 0 124 CL 0 0 0 125 CL 0 0 0 127 CL 0 0 0 128 CL 8 4.8236 9.1153 2 NA 0 1 1 4 NA 0 1 1 12 NA 0 0 1 31 NA 0 0 1 36 NA 0 1 0 55 NA 0 1 0 61 NA 1 0 0 63 NA 0 0 0 128 CL 6 5.5698 10.5254 67 CL 0 1 1 73 CL 0 0 1 75 CL 0 0 1 97 CL 0 1 0 99 CL 0 1 0 105 CL 0 0 0 128 CL 24 6.2272 11.7678 6 NA 0 1 1 7 NA 0 1 1 9 NA 1 0 1 11 NA 0 0 1 13 NA 1 0 1 14 NA 0 0 1 18 NA 0 1 1 19 NA 0 1 1 27 NA 0 0 1 28 NA 0 0 1 30 NA 0 0 1 32 NA 0 0 1 33 NA 1 1 0 35 NA 0 1 0 39 NA 0 1 0 40 NA 0 1 0 45 NA 1 0 0 48 NA 0 0 0 49 NA 1 1 0 50 NA 0 1 0 54 NA 0 1 0 56 NA 0 1 0 57 NA 1 0 0 60 NA 0 0 0 128 CL 24 6.8216 12.8910 66 CL 0 1 1 68 CL 0 1 1 69 CL 0 0 1 72 CL 0 0 1 77 CL 0 0 1 78 CL 0 0 1 81 CL 0 1 0 84 CL 0 1 0 91 CL 0 0 1 92 CL 0 0 1 93 CL 0 0 0 95 CL 0 0 1 103 CL 0 1 0 104 CL 0 1 0 106 CL 1 0 0 108 CL 0 0 0 110 CL 1 0 0 111 CL 0 0 0 113 CL 0 1 0 114 CL 0 1 0 117 CL 0 0 0 119 CL 0 1 0 122 CL 1 0 0 123 CL 0 0 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 381 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 1.24 TCPU 0.48 INFORMATION **** MPP **** block size = 96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 1.37 TCPU 0.60 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 6478560 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 11 NA 11.0000 0.0000 1.91000000 65 17 CL 17.0000 0.0000 0.99000000 SIZE OF GRID= 2590922 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2_MTELAPSE 16.89 TCPU 16.11 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 16.97 TCPU 16.18 EEEEEEEEEE INT_CALC TERMINATION DATE 10 06 2018 TIME 14:30:34.7 ******************************************************************************* Created by Phonopy CRYSTAL interface CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 2;G SPACE 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 17.38 TCPU 16.59 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 11.0 SYMMETRY SPECIES S P N. ELECTRONS 11.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 4 2 NUMBER OF CLOSED SHELLS 2 1 OPEN SHELL OCCUPATION 1 0 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 11.0 8 -1.617022420E+02 1.616850159E+02 -2.000106541E+00 3.5E-06 NUCLEAR CHARGE 17.0 SYMMETRY SPECIES S P N. ELECTRONS 17.0 NUMBER OF PRIMITIVE GTOS 10 7 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 3 1 OPEN SHELL OCCUPATION 0 5 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 17.0 9 -4.593143321E+02 4.592599506E+02 -2.000118411E+00 1.9E-06 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 17.40 TCPU 16.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 43.17 TCPU 42.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 46.76 TCPU 45.92 NUMERICALLY INTEGRATED DENSITY 1792.0011775536 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 50.10 TCPU 49.26 CYC 0 ETOT(AU) -3.980238351320E+04 DETOT -3.98E+04 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 50.32 TCPU 49.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 50.32 TCPU 49.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 50.32 TCPU 49.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 50.62 TCPU 49.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 51.00 TCPU 50.16 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.5806130E+01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.3755616E+00 AU DIRECT ENERGY BAND GAP: 392.6759 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 51.00 TCPU 50.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 51.06 TCPU 50.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 51.09 TCPU 50.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 51.09 TCPU 50.25 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.2389209 10.2389251 10.2389194 10.2389138 10.2389222 10.2389194 10.2389194 10.2389166 10.2389194 10.2389194 10.2389194 10.2389194 10.2389166 10.2389222 10.2389194 10.2389194 10.2389222 10.2389194 10.2389194 10.2389166 10.2389194 10.2389194 10.2389194 10.2389195 10.2389194 10.2389194 10.2389194 10.2389195 10.2389193 10.2388949 10.2389194 10.2389439 10.2389194 10.2389194 10.2389194 10.2389194 10.2389194 10.2389194 10.2389194 10.2389195 10.2389194 10.2389193 10.2389194 10.2389196 10.2389194 10.2389193 10.2389195 10.2389194 10.2389166 10.2389222 10.2389194 10.2389194 10.2389193 10.2388949 10.2389194 10.2389439 10.2389194 10.2389193 10.2389195 10.2389194 10.2389194 10.2389195 10.2389194 10.2389194 17.7610812 17.7610780 17.7610806 17.7610830 17.7610808 17.7610806 17.7610806 17.7610804 17.7610810 17.7610805 17.7610801 17.7610806 17.7614663 17.7606938 17.7610804 17.7610808 17.7610808 17.7610806 17.7610806 17.7610804 17.7610806 17.7610806 17.7610805 17.7610806 17.7610812 17.7610799 17.7610803 17.7610809 17.7610805 17.7610801 17.7610806 17.7610810 17.7610810 17.7610805 17.7610801 17.7610806 17.7610812 17.7610799 17.7610803 17.7610809 17.7610806 17.7610805 17.7610806 17.7610806 17.7610806 17.7610804 17.7610808 17.7610806 17.7614663 17.7606938 17.7610804 17.7610808 17.7610805 17.7610801 17.7610806 17.7610810 17.7610806 17.7610804 17.7610808 17.7610806 17.7610830 17.7610812 17.7610780 17.7610806 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 51.10 TCPU 50.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 77.92 TCPU 77.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 81.94 TCPU 81.07 NUMERICALLY INTEGRATED DENSITY 1792.0013079489 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 85.58 TCPU 84.70 CYC 1 ETOT(AU) -3.981952144093E+04 DETOT -1.71E+01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 85.80 TCPU 84.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 86.25 TCPU 85.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 86.25 TCPU 85.37 DIIS TEST: 0.13317E+01 AT SCF CYCLE 1 - MIX 80 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 86.46 TCPU 85.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 86.84 TCPU 85.96 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -3.0950576E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.4871253E-02 AU DIRECT ENERGY BAND GAP: 8.0174 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 86.84 TCPU 85.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 86.90 TCPU 86.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 86.93 TCPU 86.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 86.93 TCPU 86.04 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.2664839 10.2665171 10.2664823 10.2664479 10.2664996 10.2664838 10.2664808 10.2664650 10.2664823 10.2664823 10.2664823 10.2664823 10.2664650 10.2664996 10.2664838 10.2664808 10.2664996 10.2664838 10.2664808 10.2664650 10.2664809 10.2664823 10.2664837 10.2664824 10.2664795 10.2664852 10.2664827 10.2664819 10.2664821 10.2664544 10.2664823 10.2665102 10.2664823 10.2664823 10.2664823 10.2664823 10.2664795 10.2664852 10.2664827 10.2664819 10.2664823 10.2664830 10.2664823 10.2664816 10.2664852 10.2664827 10.2664820 10.2664795 10.2664650 10.2664996 10.2664838 10.2664808 10.2664821 10.2664544 10.2664823 10.2665102 10.2664852 10.2664827 10.2664820 10.2664795 10.2664837 10.2664824 10.2664809 10.2664823 17.7335179 17.7335176 17.7335177 17.7335177 17.7335182 17.7335176 17.7335178 17.7335173 17.7335179 17.7335177 17.7335175 17.7335177 17.7338476 17.7331868 17.7335180 17.7335175 17.7335182 17.7335176 17.7335178 17.7335173 17.7335177 17.7335177 17.7335177 17.7335177 17.7335183 17.7335171 17.7335174 17.7335180 17.7335177 17.7335175 17.7335177 17.7335179 17.7335179 17.7335177 17.7335175 17.7335177 17.7335183 17.7335171 17.7335174 17.7335180 17.7335177 17.7335177 17.7335177 17.7335177 17.7335178 17.7335173 17.7335182 17.7335176 17.7338476 17.7331868 17.7335180 17.7335175 17.7335177 17.7335175 17.7335177 17.7335179 17.7335178 17.7335173 17.7335182 17.7335176 17.7335177 17.7335179 17.7335176 17.7335177 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 86.94 TCPU 86.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 113.84 TCPU 112.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 117.79 TCPU 116.86 NUMERICALLY INTEGRATED DENSITY 1792.0012690099 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 121.48 TCPU 120.55 CYC 2 ETOT(AU) -3.982010621264E+04 DETOT -5.85E-01 tst 1.84E-04 PX 4.15E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 121.70 TCPU 120.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 122.14 TCPU 121.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 122.14 TCPU 121.20 DIIS TEST: 0.58890E+00 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 1.661 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 122.33 TCPU 121.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 122.74 TCPU 121.80 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8580459E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 1.9107086E-02 AU DIRECT ENERGY BAND GAP: 8.2971 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 122.74 TCPU 121.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 122.80 TCPU 121.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 122.82 TCPU 121.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 122.83 TCPU 121.89 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3169455 10.3170517 10.3169423 10.3168340 10.3169969 10.3169449 10.3169396 10.3168880 10.3169423 10.3169423 10.3169423 10.3169423 10.3168880 10.3169968 10.3169450 10.3169396 10.3169969 10.3169449 10.3169396 10.3168880 10.3169369 10.3169423 10.3169477 10.3169425 10.3169342 10.3169504 10.3169419 10.3169426 10.3169422 10.3169199 10.3169423 10.3169649 10.3169423 10.3169423 10.3169423 10.3169423 10.3169342 10.3169504 10.3169419 10.3169426 10.3169423 10.3169416 10.3169423 10.3169430 10.3169504 10.3169419 10.3169426 10.3169342 10.3168880 10.3169968 10.3169450 10.3169396 10.3169422 10.3169199 10.3169423 10.3169649 10.3169504 10.3169419 10.3169426 10.3169342 10.3169477 10.3169425 10.3169369 10.3169423 17.6830565 17.6830582 17.6830577 17.6830572 17.6830559 17.6830578 17.6830577 17.6830595 17.6830564 17.6830577 17.6830590 17.6830577 17.6831955 17.6829182 17.6830572 17.6830582 17.6830559 17.6830578 17.6830577 17.6830595 17.6830573 17.6830577 17.6830581 17.6830577 17.6830547 17.6830608 17.6830570 17.6830584 17.6830577 17.6830590 17.6830577 17.6830564 17.6830564 17.6830577 17.6830590 17.6830577 17.6830547 17.6830608 17.6830570 17.6830584 17.6830577 17.6830581 17.6830577 17.6830573 17.6830577 17.6830595 17.6830559 17.6830578 17.6831955 17.6829182 17.6830572 17.6830582 17.6830577 17.6830590 17.6830577 17.6830564 17.6830577 17.6830595 17.6830559 17.6830578 17.6830572 17.6830565 17.6830582 17.6830577 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 122.84 TCPU 121.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 149.89 TCPU 148.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 154.02 TCPU 153.04 NUMERICALLY INTEGRATED DENSITY 1792.0011947028 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 157.78 TCPU 156.80 CYC 3 ETOT(AU) -3.982055309942E+04 DETOT -4.47E-01 tst 7.44E-04 PX 7.40E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 158.00 TCPU 157.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 158.43 TCPU 157.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 158.43 TCPU 157.45 DIIS TEST: 0.56993E-03 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 2.492 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 158.62 TCPU 157.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 159.02 TCPU 158.04 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8441995E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0031949E-02 AU DIRECT ENERGY BAND GAP: 8.2846 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 159.02 TCPU 158.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 159.08 TCPU 158.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 159.11 TCPU 158.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 159.11 TCPU 158.12 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3180101 10.3181226 10.3180070 10.3178927 10.3180646 10.3180108 10.3180032 10.3179496 10.3180070 10.3180070 10.3180070 10.3180070 10.3179496 10.3180646 10.3180108 10.3180032 10.3180646 10.3180108 10.3180032 10.3179496 10.3180023 10.3180070 10.3180117 10.3180072 10.3179985 10.3180155 10.3180076 10.3180064 10.3180069 10.3179809 10.3180070 10.3180334 10.3180070 10.3180070 10.3180070 10.3180070 10.3179985 10.3180155 10.3180076 10.3180064 10.3180070 10.3180081 10.3180070 10.3180059 10.3180155 10.3180076 10.3180064 10.3179985 10.3179496 10.3180646 10.3180108 10.3180032 10.3180069 10.3179809 10.3180070 10.3180334 10.3180155 10.3180076 10.3180064 10.3179985 10.3180117 10.3180072 10.3180023 10.3180070 17.6819917 17.6819954 17.6819930 17.6819905 17.6819922 17.6819931 17.6819929 17.6819938 17.6819923 17.6819930 17.6819937 17.6819930 17.6821249 17.6818595 17.6819929 17.6819931 17.6819922 17.6819931 17.6819929 17.6819938 17.6819925 17.6819930 17.6819934 17.6819930 17.6819915 17.6819945 17.6819922 17.6819938 17.6819930 17.6819937 17.6819930 17.6819923 17.6819923 17.6819930 17.6819937 17.6819930 17.6819915 17.6819945 17.6819922 17.6819938 17.6819930 17.6819934 17.6819930 17.6819925 17.6819929 17.6819938 17.6819922 17.6819931 17.6821249 17.6818595 17.6819929 17.6819931 17.6819930 17.6819937 17.6819930 17.6819923 17.6819929 17.6819938 17.6819922 17.6819931 17.6819905 17.6819917 17.6819954 17.6819930 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 159.12 TCPU 158.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 186.41 TCPU 185.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 190.48 TCPU 189.46 NUMERICALLY INTEGRATED DENSITY 1792.0011921565 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 194.24 TCPU 193.20 CYC 4 ETOT(AU) -3.982055356393E+04 DETOT -4.65E-04 tst 6.28E-07 PX 3.15E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 194.45 TCPU 193.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 194.92 TCPU 193.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 194.92 TCPU 193.88 DIIS TEST: 0.96203E-05 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 3.322 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 195.13 TCPU 194.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 195.49 TCPU 194.46 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8447551E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0016720E-02 AU DIRECT ENERGY BAND GAP: 8.2857 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 195.49 TCPU 194.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 195.55 TCPU 194.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 195.57 TCPU 194.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 195.57 TCPU 194.54 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3178988 10.3180043 10.3178957 10.3177883 10.3179498 10.3178984 10.3178930 10.3178418 10.3178957 10.3178957 10.3178957 10.3178957 10.3178418 10.3179498 10.3178984 10.3178929 10.3179498 10.3178984 10.3178930 10.3178418 10.3178906 10.3178957 10.3179007 10.3178959 10.3178879 10.3179035 10.3178956 10.3178958 10.3178956 10.3178695 10.3178957 10.3179221 10.3178957 10.3178957 10.3178957 10.3178957 10.3178879 10.3179035 10.3178956 10.3178958 10.3178957 10.3178955 10.3178957 10.3178959 10.3179035 10.3178956 10.3178958 10.3178879 10.3178418 10.3179498 10.3178984 10.3178929 10.3178956 10.3178695 10.3178957 10.3179221 10.3179035 10.3178956 10.3178958 10.3178879 10.3179007 10.3178959 10.3178906 10.3178957 17.6821030 17.6821046 17.6821043 17.6821040 17.6821027 17.6821044 17.6821043 17.6821059 17.6821035 17.6821043 17.6821052 17.6821043 17.6822394 17.6819675 17.6821036 17.6821051 17.6821027 17.6821044 17.6821043 17.6821059 17.6821039 17.6821043 17.6821047 17.6821043 17.6821019 17.6821068 17.6821035 17.6821051 17.6821043 17.6821052 17.6821043 17.6821035 17.6821035 17.6821043 17.6821052 17.6821043 17.6821019 17.6821068 17.6821035 17.6821051 17.6821043 17.6821047 17.6821043 17.6821039 17.6821043 17.6821059 17.6821027 17.6821044 17.6822394 17.6819675 17.6821036 17.6821051 17.6821043 17.6821052 17.6821043 17.6821035 17.6821043 17.6821059 17.6821027 17.6821044 17.6821040 17.6821030 17.6821046 17.6821043 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 195.59 TCPU 194.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 222.79 TCPU 221.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 226.91 TCPU 225.83 NUMERICALLY INTEGRATED DENSITY 1792.0011922850 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 230.66 TCPU 229.58 CYC 5 ETOT(AU) -3.982055357303E+04 DETOT -9.10E-06 tst 8.82E-09 PX 3.21E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 230.87 TCPU 229.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 231.34 TCPU 230.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 231.34 TCPU 230.26 DIIS TEST: 0.15312E-06 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 4.153 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 231.53 TCPU 230.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 231.93 TCPU 230.85 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8445644E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0041312E-02 AU DIRECT ENERGY BAND GAP: 8.2858 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 231.93 TCPU 230.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 231.99 TCPU 230.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 232.02 TCPU 230.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 232.02 TCPU 230.93 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3178825 10.3179921 10.3178794 10.3177679 10.3179356 10.3178829 10.3178759 10.3178234 10.3178794 10.3178794 10.3178794 10.3178794 10.3178235 10.3179355 10.3178829 10.3178759 10.3179356 10.3178829 10.3178759 10.3178234 10.3178746 10.3178794 10.3178842 10.3178796 10.3178711 10.3178877 10.3178797 10.3178790 10.3178793 10.3178538 10.3178794 10.3179053 10.3178794 10.3178794 10.3178794 10.3178794 10.3178711 10.3178877 10.3178797 10.3178790 10.3178794 10.3178801 10.3178794 10.3178787 10.3178877 10.3178797 10.3178790 10.3178711 10.3178235 10.3179355 10.3178829 10.3178759 10.3178793 10.3178538 10.3178794 10.3179053 10.3178877 10.3178797 10.3178790 10.3178711 10.3178842 10.3178796 10.3178746 10.3178794 17.6821193 17.6821224 17.6821206 17.6821187 17.6821195 17.6821207 17.6821205 17.6821217 17.6821197 17.6821206 17.6821215 17.6821206 17.6822535 17.6819861 17.6821204 17.6821208 17.6821195 17.6821207 17.6821205 17.6821217 17.6821201 17.6821206 17.6821211 17.6821206 17.6821186 17.6821226 17.6821198 17.6821214 17.6821206 17.6821215 17.6821206 17.6821197 17.6821197 17.6821206 17.6821215 17.6821206 17.6821186 17.6821226 17.6821198 17.6821214 17.6821206 17.6821211 17.6821206 17.6821201 17.6821205 17.6821217 17.6821195 17.6821207 17.6822535 17.6819861 17.6821204 17.6821208 17.6821206 17.6821215 17.6821206 17.6821197 17.6821205 17.6821217 17.6821195 17.6821207 17.6821187 17.6821193 17.6821224 17.6821206 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 232.03 TCPU 230.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 259.09 TCPU 257.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 263.21 TCPU 262.09 NUMERICALLY INTEGRATED DENSITY 1792.0011922755 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 266.92 TCPU 265.79 CYC 6 ETOT(AU) -3.982055357309E+04 DETOT -5.84E-08 tst 1.32E-10 PX 5.37E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 267.14 TCPU 266.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 267.64 TCPU 266.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 267.64 TCPU 266.51 DIIS TEST: 0.69412E-09 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 4.983 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 267.85 TCPU 266.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 268.22 TCPU 267.09 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8445676E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0042069E-02 AU DIRECT ENERGY BAND GAP: 8.2858 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 268.22 TCPU 267.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 268.28 TCPU 267.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 268.31 TCPU 267.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 268.31 TCPU 267.18 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3178801 10.3179870 10.3178769 10.3177682 10.3179318 10.3178798 10.3178740 10.3178223 10.3178769 10.3178769 10.3178769 10.3178769 10.3178224 10.3179317 10.3178798 10.3178740 10.3179318 10.3178798 10.3178740 10.3178223 10.3178719 10.3178769 10.3178819 10.3178771 10.3178691 10.3178848 10.3178769 10.3178769 10.3178768 10.3178507 10.3178769 10.3179034 10.3178769 10.3178769 10.3178769 10.3178769 10.3178691 10.3178848 10.3178769 10.3178769 10.3178769 10.3178770 10.3178769 10.3178769 10.3178848 10.3178769 10.3178769 10.3178690 10.3178224 10.3179317 10.3178798 10.3178740 10.3178768 10.3178507 10.3178769 10.3179034 10.3178848 10.3178769 10.3178769 10.3178690 10.3178819 10.3178771 10.3178719 10.3178769 17.6821218 17.6821237 17.6821231 17.6821224 17.6821216 17.6821231 17.6821230 17.6821245 17.6821223 17.6821230 17.6821239 17.6821231 17.6822575 17.6819870 17.6821224 17.6821237 17.6821216 17.6821231 17.6821230 17.6821245 17.6821226 17.6821231 17.6821235 17.6821231 17.6821208 17.6821254 17.6821222 17.6821239 17.6821230 17.6821239 17.6821231 17.6821223 17.6821223 17.6821230 17.6821239 17.6821231 17.6821208 17.6821254 17.6821222 17.6821239 17.6821231 17.6821235 17.6821231 17.6821226 17.6821230 17.6821245 17.6821216 17.6821231 17.6822575 17.6819870 17.6821224 17.6821237 17.6821230 17.6821239 17.6821231 17.6821223 17.6821230 17.6821245 17.6821216 17.6821231 17.6821224 17.6821218 17.6821237 17.6821231 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 268.33 TCPU 267.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 295.34 TCPU 294.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 299.48 TCPU 298.31 NUMERICALLY INTEGRATED DENSITY 1792.0011922772 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 303.19 TCPU 302.01 CYC 7 ETOT(AU) -3.982055357310E+04 DETOT -1.35E-08 tst 6.88E-13 PX 3.19E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 303.40 TCPU 302.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 303.94 TCPU 302.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 303.94 TCPU 302.76 DIIS TEST: 0.19533E-09 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 5.814 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 304.15 TCPU 302.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 304.54 TCPU 303.35 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8445677E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0042168E-02 AU DIRECT ENERGY BAND GAP: 8.2858 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 304.54 TCPU 303.35 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 304.60 TCPU 303.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 304.62 TCPU 303.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 304.62 TCPU 303.44 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3178797 10.3179878 10.3178766 10.3177667 10.3179320 10.3178798 10.3178734 10.3178215 10.3178766 10.3178766 10.3178766 10.3178766 10.3178215 10.3179320 10.3178798 10.3178734 10.3179320 10.3178798 10.3178734 10.3178215 10.3178717 10.3178766 10.3178815 10.3178768 10.3178686 10.3178847 10.3178768 10.3178764 10.3178765 10.3178507 10.3178766 10.3179028 10.3178766 10.3178766 10.3178766 10.3178766 10.3178686 10.3178847 10.3178768 10.3178764 10.3178766 10.3178770 10.3178766 10.3178763 10.3178847 10.3178768 10.3178764 10.3178685 10.3178215 10.3179320 10.3178798 10.3178734 10.3178765 10.3178507 10.3178766 10.3179028 10.3178847 10.3178768 10.3178764 10.3178685 10.3178815 10.3178768 10.3178717 10.3178766 17.6821221 17.6821245 17.6821234 17.6821221 17.6821221 17.6821235 17.6821233 17.6821247 17.6821225 17.6821233 17.6821243 17.6821234 17.6822571 17.6819880 17.6821230 17.6821238 17.6821221 17.6821235 17.6821233 17.6821247 17.6821229 17.6821234 17.6821238 17.6821234 17.6821212 17.6821256 17.6821226 17.6821242 17.6821233 17.6821243 17.6821234 17.6821225 17.6821225 17.6821233 17.6821243 17.6821234 17.6821212 17.6821256 17.6821226 17.6821242 17.6821234 17.6821238 17.6821234 17.6821229 17.6821233 17.6821247 17.6821221 17.6821235 17.6822571 17.6819880 17.6821230 17.6821238 17.6821233 17.6821243 17.6821234 17.6821225 17.6821233 17.6821247 17.6821221 17.6821235 17.6821221 17.6821221 17.6821245 17.6821234 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 304.64 TCPU 303.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 331.71 TCPU 330.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 336.00 TCPU 334.77 NUMERICALLY INTEGRATED DENSITY 1792.0011922774 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 339.73 TCPU 338.49 CYC 8 ETOT(AU) -3.982055357310E+04 DETOT -1.55E-09 tst 4.59E-14 PX 1.01E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 339.94 TCPU 338.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 340.48 TCPU 339.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 340.48 TCPU 339.25 DIIS TEST: 0.28479E-12 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 6.645 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 340.68 TCPU 339.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 341.07 TCPU 339.84 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8445676E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0042183E-02 AU DIRECT ENERGY BAND GAP: 8.2858 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 341.07 TCPU 339.84 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 341.13 TCPU 339.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 341.16 TCPU 339.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 341.16 TCPU 339.92 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3178797 10.3179878 10.3178766 10.3177667 10.3179320 10.3178798 10.3178734 10.3178214 10.3178766 10.3178766 10.3178766 10.3178766 10.3178214 10.3179320 10.3178798 10.3178734 10.3179320 10.3178798 10.3178734 10.3178214 10.3178717 10.3178766 10.3178815 10.3178768 10.3178685 10.3178847 10.3178768 10.3178764 10.3178765 10.3178507 10.3178766 10.3179028 10.3178766 10.3178766 10.3178766 10.3178766 10.3178685 10.3178847 10.3178768 10.3178764 10.3178766 10.3178769 10.3178766 10.3178763 10.3178847 10.3178768 10.3178764 10.3178685 10.3178214 10.3179320 10.3178798 10.3178734 10.3178765 10.3178507 10.3178766 10.3179028 10.3178847 10.3178768 10.3178764 10.3178685 10.3178815 10.3178768 10.3178717 10.3178766 17.6821221 17.6821245 17.6821234 17.6821222 17.6821221 17.6821235 17.6821233 17.6821247 17.6821225 17.6821234 17.6821243 17.6821234 17.6822571 17.6819880 17.6821230 17.6821238 17.6821221 17.6821235 17.6821233 17.6821247 17.6821229 17.6821234 17.6821238 17.6821234 17.6821212 17.6821256 17.6821226 17.6821242 17.6821234 17.6821243 17.6821234 17.6821226 17.6821225 17.6821234 17.6821243 17.6821234 17.6821212 17.6821256 17.6821226 17.6821242 17.6821234 17.6821238 17.6821234 17.6821229 17.6821233 17.6821247 17.6821221 17.6821235 17.6822571 17.6819880 17.6821230 17.6821238 17.6821234 17.6821243 17.6821234 17.6821226 17.6821233 17.6821247 17.6821221 17.6821235 17.6821222 17.6821221 17.6821245 17.6821234 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 341.18 TCPU 339.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 368.15 TCPU 366.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 372.27 TCPU 371.00 NUMERICALLY INTEGRATED DENSITY 1792.0011922774 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 375.97 TCPU 374.69 CYC 9 ETOT(AU) -3.982055357310E+04 DETOT 8.73E-11 tst 8.26E-17 PX 3.86E-08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 376.19 TCPU 374.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 376.75 TCPU 375.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 376.75 TCPU 375.47 DIIS TEST: 0.43260E-13 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 7.475 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 376.96 TCPU 375.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 377.33 TCPU 376.05 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8445675E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0042189E-02 AU DIRECT ENERGY BAND GAP: 8.2858 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 377.33 TCPU 376.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 377.39 TCPU 376.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 377.42 TCPU 376.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 377.42 TCPU 376.13 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3178797 10.3179878 10.3178766 10.3177667 10.3179320 10.3178798 10.3178734 10.3178214 10.3178766 10.3178766 10.3178766 10.3178766 10.3178214 10.3179320 10.3178798 10.3178734 10.3179320 10.3178798 10.3178734 10.3178214 10.3178717 10.3178766 10.3178815 10.3178768 10.3178685 10.3178847 10.3178768 10.3178764 10.3178765 10.3178507 10.3178766 10.3179028 10.3178766 10.3178766 10.3178766 10.3178766 10.3178685 10.3178847 10.3178768 10.3178764 10.3178766 10.3178769 10.3178766 10.3178763 10.3178847 10.3178768 10.3178764 10.3178685 10.3178214 10.3179320 10.3178798 10.3178734 10.3178765 10.3178507 10.3178766 10.3179028 10.3178847 10.3178768 10.3178764 10.3178685 10.3178815 10.3178768 10.3178717 10.3178766 17.6821221 17.6821245 17.6821234 17.6821222 17.6821221 17.6821235 17.6821233 17.6821247 17.6821225 17.6821234 17.6821243 17.6821234 17.6822571 17.6819880 17.6821230 17.6821238 17.6821221 17.6821235 17.6821233 17.6821247 17.6821229 17.6821234 17.6821238 17.6821234 17.6821212 17.6821256 17.6821226 17.6821242 17.6821234 17.6821243 17.6821234 17.6821225 17.6821225 17.6821234 17.6821243 17.6821234 17.6821212 17.6821256 17.6821226 17.6821242 17.6821234 17.6821238 17.6821234 17.6821229 17.6821233 17.6821247 17.6821221 17.6821235 17.6822571 17.6819880 17.6821230 17.6821238 17.6821234 17.6821243 17.6821234 17.6821225 17.6821233 17.6821247 17.6821221 17.6821235 17.6821222 17.6821221 17.6821245 17.6821234 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 377.43 TCPU 376.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 404.33 TCPU 403.01 +++ ENERGIES IN A.U. +++ ::: EXT EL-POLE -3.4236319518174E+04 ::: EXT EL-SPHEROPOLE 2.6628037327972E+02 ::: BIELET ZONE E-E 4.5100994620731E+04 ::: TOTAL E-E 1.1130955475838E+04 ::: TOTAL E-N + N-E -8.1629734903192E+04 ::: TOTAL N-N -6.9541368150219E+03 ::: KINETIC ENERGY 3.9688732020499E+04 ::: PSEUDO TOTAL ENERGY -3.7764184221878E+04 ::: VIRIAL COEFFICIENT 1.0248479707671E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 408.53 TCPU 407.21 NUMERICALLY INTEGRATED DENSITY 1792.0011922774 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 412.23 TCPU 410.90 CYC 10 ETOT(AU) -3.982055357310E+04 DETOT -5.09E-11 tst 6.77E-18 PX 3.86E-08 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -3.9820553573102E+04 CYCLES 10 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR TOTAL ENERGY(DFT)(AU)( 10) -3.9820553573102E+04 DE-5.1E-11 tester 6.8E-18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 412.26 TCPU 410.93 ******************************************************************************* * FORCE CALCULATION * ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 487.70 TCPU 486.28 INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 25914240 INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 4672000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 581.82 TCPU 580.28 CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL) ATOM X Y Z 1 11 -4.185323226880E-09 -4.092623834540E-04 -4.092623785961E-04 2 11 -4.502540784657E-09 3.964976743620E-05 3.964979211801E-05 3 11 9.451639471081E-11 8.337433698256E-06 8.337453142724E-06 4 11 -1.422479911639E-10 3.947598591547E-05 3.947597661336E-05 5 11 3.387936068532E-05 -1.160237275709E-05 5.586501937244E-06 6 11 4.086423564975E-06 4.019362915220E-06 7.642718357183E-06 7 11 -4.108760618848E-06 7.530245199058E-06 4.078021532017E-06 8 11 -3.397217933183E-05 5.732022350602E-06 -1.149249580624E-05 9 11 7.030101103311E-06 -1.368677506330E-06 1.307675951979E-06 10 11 2.816784548665E-08 -2.484237811295E-08 -3.649060419109E-08 11 11 -7.030182733903E-06 1.307901475802E-06 -1.368877397989E-06 12 11 -2.830039247392E-08 -3.606134291179E-08 -2.564030121555E-08 13 11 3.397257950872E-05 -1.149281201507E-05 5.731401632403E-06 14 11 -3.388013901500E-05 5.586817185765E-06 -1.160011272638E-05 15 11 -4.086363137212E-06 7.642755843182E-06 4.019580479575E-06 16 11 4.108046871359E-06 4.078614647129E-06 7.530309679058E-06 17 11 3.387936497706E-05 5.586478775688E-06 -1.160235832406E-05 18 11 4.086461875774E-06 7.642744401369E-06 4.019342882244E-06 19 11 -4.108238468525E-06 4.078135211416E-06 7.529816276537E-06 20 11 -3.397218196296E-05 -1.149251832662E-05 5.731980068285E-06 21 11 8.273774016979E-06 1.510974366320E-07 1.511147781769E-07 22 11 1.823704021131E-09 1.203473396303E-06 1.203533760002E-06 23 11 -8.079142277351E-06 1.391025889752E-07 1.390860573380E-07 24 11 -3.936951217809E-08 -4.966255404636E-07 -4.966701435442E-07 25 11 3.874209675216E-06 -3.921155574904E-06 -6.001171011489E-07 26 11 -3.934688147916E-06 -5.673940334185E-07 -3.997689488389E-06 27 11 -2.152921747126E-06 3.599665446774E-06 9.747968572338E-07 28 11 2.162072572814E-06 9.453923652814E-07 3.577588577636E-06 29 11 2.941080712304E-11 -2.829757469659E-05 -2.821498955154E-05 30 11 -4.581734991405E-11 2.456462394850E-05 -5.162045618734E-07 31 11 2.011724120621E-13 5.745525373246E-06 5.734076057085E-06 32 11 -2.806854748627E-11 -4.864971764329E-07 2.456468989586E-05 33 11 7.030038837341E-06 1.307627303568E-06 -1.368869044616E-06 34 11 2.800279279291E-08 -3.674426635181E-08 -2.528701814608E-08 35 11 -7.030145517228E-06 -1.368941428326E-06 1.307883527351E-06 36 11 -2.854627401128E-08 -2.590646874800E-08 -3.661214131867E-08 37 11 3.874229826537E-06 -5.999138163648E-07 -3.921167892662E-06 38 11 -3.934728353278E-06 -3.997719156879E-06 -5.673732240062E-07 39 11 -2.152911698971E-06 9.748488623007E-07 3.599619643302E-06 40 11 2.162100370946E-06 3.577616628947E-06 9.453231378798E-07 41 11 4.351929927537E-11 -5.710751900072E-06 -5.710766688416E-06 42 11 1.281712791457E-10 1.419009783510E-06 1.419022646887E-06 43 11 -2.831789802649E-10 2.883474482922E-06 2.883440869728E-06 44 11 -7.130428331115E-10 1.409089711357E-06 1.408963385158E-06 45 11 3.934678260209E-06 -5.672377934189E-07 -3.997690363300E-06 46 11 2.153189016429E-06 3.599018752631E-06 9.748308600750E-07 47 11 -2.162536131061E-06 9.454914948085E-07 3.577927766008E-06 48 11 -3.874520197678E-06 -3.921406414642E-06 -6.002294597847E-07 49 11 3.397262252335E-05 5.731463557535E-06 -1.149273918388E-05 50 11 -3.388051900772E-05 -1.160020581858E-05 5.586900415966E-06 51 11 -4.086497628549E-06 4.018716813770E-06 7.642285179760E-06 52 11 4.108273305529E-06 7.530261654488E-06 4.078804128227E-06 53 11 5.047046114370E-12 -2.821501509556E-05 -2.829756837788E-05 54 11 -6.688138931565E-11 -5.161956300181E-07 2.456464104420E-05 55 11 -7.688305547759E-11 5.734064375429E-06 5.745523793177E-06 56 11 3.012068372499E-11 2.456468376294E-05 -4.865043993219E-07 57 11 3.934884884149E-06 -3.997706004621E-06 -5.672233830348E-07 58 11 2.153199266656E-06 9.748668235312E-07 3.599041024926E-06 59 11 -2.163037162996E-06 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------------------------------------------------------ MPPcrystal finished normally ------------------------------------------------------ SCF wavefunction fort.9 saved as /homeappl/home/anttikar/work/test/nacl/MPP/supercell-001.w Temporary directory /tmp/anttikar/CRY_10144 removed from node c840 Temporary directory /tmp/anttikar/CRY_10144 removed from node c839 Date: 2018-06-10 14:40:13 phonopy-2.13.1/example/NaCl-CRYSTAL/supercell-002.o000066400000000000000000012675711420207747400213700ustar00rootroot00000000000000Date: 2018-06-10 14:30:16 Running on: c718 Temporary directory: /tmp/anttikar/CRY_10274 Executable: /proj/anttikar/chem/crystal/c17/bin/v1_0_2/MPPcrystal Output: /homeappl/home/anttikar/work/test/nacl/MPP/supercell-002.o Input data supercell-002.d12 Created by Phonopy CRYSTAL interface EXTERNAL ENDGEOM 11 5 0 0 5 2.0 1.0 4098.2003908 -.58535911879E-02 616.49374031 -.43647161872E-01 139.96644001 -.19431465884 39.073441051 -.48685065731 11.929847205 -.41881705137 0 0 3 2.0 1.0 20.659966030 .85949689854E-01 1.9838860978 -.56359144041 .64836323942 -.51954009048 0 0 1 1.0 1.0 0.32 1.0000000000 0 1 1 0.0 1.0 0.16 1.0 1.0 0 2 5 6.0 1.0 75.401862017 .154353625324E-01 17.274818978 .997382931840E-01 5.1842347425 .312095939659 1.6601211973 .492956748074 .51232528958 .324203983180 17 7 0 0 5 2.0 1.0 10449.827566 0.19708362484E-02 1571.7365221 0.14754727977E-01 357.12065523 0.66679112875E-01 100.25185935 0.17228924084 30.812727554 0.15883786100 0 0 3 2.0 1.0 51.923789434 -0.10009298909 5.7045760975 0.60841752753 2.3508376809 0.54352153355 0 0 1 2.0 1.0 0.49731621872 1.0000000000 0 1 1 0.0 1.0 0.21000000000 1.0 1.0 0 2 5 6.0 1.0 307.66790569 -0.87801484118E-02 72.102015515 -0.63563355471E-01 22.532680262 -0.24016428276 7.8991765444 -0.47798866557 2.8767268321 -0.38515850005 0 2 1 5.0 1.0 0.77358997479 1.0000000000 0 3 1 0.0 1.0 0.65000000000 1.0000000000 99 0 END DFT PBE0 END SHRINK 1 1 TOLINTEG 8 8 8 8 16 MAXCYCLE 60 FMIXING 80 EXCHSIZE 30000000 BIPOSIZE 30000000 TOLDEE 10 GRADCAL MPP END Creating temporary directory /tmp/anttikar/CRY_10274 on node c718 EXTERNAL geometry supercell-002.ext is available as /tmp/anttikar/CRY_10274/fort.34 Preparing temporary directory /tmp/anttikar/CRY_10274 on node c719 sending incremental file list ./ INPUT MPPcrystal fort.34 -> /homeappl/home/anttikar/work/test/nacl/MPP/supercell-002.ext jsub_machines sent 65104279 bytes received 75 bytes 43402902.67 bytes/sec total size is 65096084 speedup is 1.00 48 PROCESSORS WORKING ******************************************************************************* * * * CRYSTAL17 * * public : 1.0.1 - Feb 1st, 2017 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(2,6), I.J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * * M. RE'RAT(14), S. CASASSA(1,11) * * * * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * * * * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * * M.T. RUGGIERO(18) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * * (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) OXFORD E-RESEARCH CENTRE - OXFORD (UK) * * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * *(18) CAMBRIDGE UNIVERSITY - CAMBRIDGE (UK) * * * ******************************************************************************* EEEEEEEEEE STARTING DATE 10 06 2018 TIME 14:30:19.0 Created by Phonopy CRYSTAL interface GEOMETRY INPUT FROM EXTERNAL FILE (FORTRAN UNIT 34) 3D - CRYSTAL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 15.75383 15.75383 15.75383 60.00000 60.00000 60.00000 2764.670401 INFORMATION **** CHKGRP **** SPGR WITH NO INVERSION NUMBER OF IRREDUCIBLE ATOMS IN THE CELL: 128 CARTESIAN COORDINATES (ANGSTROM) - IRREDUCIBLE ATOMS AND SYMMETRY RELATED AT.IRR. AT AT.N. X Y Z 1 1 11 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 2 11 0.000000000000E+00 2.784909785000E+00 2.784909785000E+00 3 3 11 0.000000000000E+00 5.569819570000E+00 5.569819570000E+00 4 4 11 0.000000000000E+00 8.354729355000E+00 8.354729355000E+00 5 5 11 2.784909785000E+00 0.000000000000E+00 2.784909785000E+00 6 6 11 2.784909785000E+00 2.784909785000E+00 5.569819570000E+00 7 7 11 2.784909785000E+00 5.569819570000E+00 8.354729355000E+00 8 8 11 2.784909785000E+00 8.354729355000E+00 1.113963914000E+01 9 9 11 5.569819570000E+00 0.000000000000E+00 5.569819570000E+00 10 10 11 5.569819570000E+00 2.784909785000E+00 8.354729355000E+00 11 11 11 5.569819570000E+00 5.569819570000E+00 1.113963914000E+01 12 12 11 5.569819570000E+00 8.354729355000E+00 1.392454892500E+01 13 13 11 8.354729355000E+00 0.000000000000E+00 8.354729355000E+00 14 14 11 8.354729355000E+00 2.784909785000E+00 1.113963914000E+01 15 15 11 8.354729355000E+00 5.569819570000E+00 1.392454892500E+01 16 16 11 8.354729355000E+00 8.354729355000E+00 1.670945871000E+01 17 17 11 2.784909785000E+00 2.784909785000E+00 0.000000000000E+00 18 18 11 2.784909785000E+00 5.569819570000E+00 2.784909785000E+00 19 19 11 2.784909785000E+00 8.354729355000E+00 5.569819570000E+00 20 20 11 2.784909785000E+00 1.113963914000E+01 8.354729355000E+00 21 21 11 5.569819570000E+00 2.784909785000E+00 2.784909785000E+00 22 22 11 5.569819570000E+00 5.569819570000E+00 5.569819570000E+00 23 23 11 5.569819570000E+00 8.354729355000E+00 8.354729355000E+00 24 24 11 5.569819570000E+00 1.113963914000E+01 1.113963914000E+01 25 25 11 8.354729355000E+00 2.784909785000E+00 5.569819570000E+00 26 26 11 8.354729355000E+00 5.569819570000E+00 8.354729355000E+00 27 27 11 8.354729355000E+00 8.354729355000E+00 1.113963914000E+01 28 28 11 8.354729355000E+00 1.113963914000E+01 1.392454892500E+01 29 29 11 1.113963914000E+01 2.784909785000E+00 8.354729355000E+00 30 30 11 1.113963914000E+01 5.569819570000E+00 1.113963914000E+01 31 31 11 1.113963914000E+01 8.354729355000E+00 1.392454892500E+01 32 32 11 1.113963914000E+01 1.113963914000E+01 1.670945871000E+01 33 33 11 5.569819570000E+00 5.569819570000E+00 0.000000000000E+00 34 34 11 5.569819570000E+00 8.354729355000E+00 2.784909785000E+00 35 35 11 5.569819570000E+00 1.113963914000E+01 5.569819570000E+00 36 36 11 5.569819570000E+00 1.392454892500E+01 8.354729355000E+00 37 37 11 8.354729355000E+00 5.569819570000E+00 2.784909785000E+00 38 38 11 8.354729355000E+00 8.354729355000E+00 5.569819570000E+00 39 39 11 8.354729355000E+00 1.113963914000E+01 8.354729355000E+00 40 40 11 8.354729355000E+00 1.392454892500E+01 1.113963914000E+01 41 41 11 1.113963914000E+01 5.569819570000E+00 5.569819570000E+00 42 42 11 1.113963914000E+01 8.354729355000E+00 8.354729355000E+00 43 43 11 1.113963914000E+01 1.113963914000E+01 1.113963914000E+01 44 44 11 1.113963914000E+01 1.392454892500E+01 1.392454892500E+01 45 45 11 1.392454892500E+01 5.569819570000E+00 8.354729355000E+00 46 46 11 1.392454892500E+01 8.354729355000E+00 1.113963914000E+01 47 47 11 1.392454892500E+01 1.113963914000E+01 1.392454892500E+01 48 48 11 1.392454892500E+01 1.392454892500E+01 1.670945871000E+01 49 49 11 8.354729355000E+00 8.354729355000E+00 0.000000000000E+00 50 50 11 8.354729355000E+00 1.113963914000E+01 2.784909785000E+00 51 51 11 8.354729355000E+00 1.392454892500E+01 5.569819570000E+00 52 52 11 8.354729355000E+00 1.670945871000E+01 8.354729355000E+00 53 53 11 1.113963914000E+01 8.354729355000E+00 2.784909785000E+00 54 54 11 1.113963914000E+01 1.113963914000E+01 5.569819570000E+00 55 55 11 1.113963914000E+01 1.392454892500E+01 8.354729355000E+00 56 56 11 1.113963914000E+01 1.670945871000E+01 1.113963914000E+01 57 57 11 1.392454892500E+01 8.354729355000E+00 5.569819570000E+00 58 58 11 1.392454892500E+01 1.113963914000E+01 8.354729355000E+00 59 59 11 1.392454892500E+01 1.392454892500E+01 1.113963914000E+01 60 60 11 1.392454892500E+01 1.670945871000E+01 1.392454892500E+01 61 61 11 1.670945871000E+01 8.354729355000E+00 8.354729355000E+00 62 62 11 1.670945871000E+01 1.113963914000E+01 1.113963914000E+01 63 63 11 1.670945871000E+01 1.392454892500E+01 1.392454892500E+01 64 64 11 1.670945871000E+01 1.670945871000E+01 1.670945871000E+01 65 65 17 2.784909785000E+00 1.114671020781E+01 1.114671020781E+01 66 66 17 2.784909785000E+00 2.784909785000E+00 2.784909785000E+00 67 67 17 2.784909785000E+00 5.569819570000E+00 5.569819570000E+00 68 68 17 2.784909785000E+00 8.354729355000E+00 8.354729355000E+00 69 69 17 5.569819570000E+00 1.113963914000E+01 1.392454892500E+01 70 70 17 5.569819570000E+00 2.784909785000E+00 5.569819570000E+00 71 71 17 5.569819570000E+00 5.569819570000E+00 8.354729355000E+00 72 72 17 5.569819570000E+00 8.354729355000E+00 1.113963914000E+01 73 73 17 8.354729355000E+00 1.113963914000E+01 1.670945871000E+01 74 74 17 8.354729355000E+00 2.784909785000E+00 8.354729355000E+00 75 75 17 8.354729355000E+00 5.569819570000E+00 1.113963914000E+01 76 76 17 8.354729355000E+00 8.354729355000E+00 1.392454892500E+01 77 77 17 1.113963914000E+01 1.113963914000E+01 1.949436849500E+01 78 78 17 1.113963914000E+01 2.784909785000E+00 1.113963914000E+01 79 79 17 1.113963914000E+01 5.569819570000E+00 1.392454892500E+01 80 80 17 1.113963914000E+01 8.354729355000E+00 1.670945871000E+01 81 81 17 5.569819570000E+00 1.392454892500E+01 1.113963914000E+01 82 82 17 5.569819570000E+00 5.569819570000E+00 2.784909785000E+00 83 83 17 5.569819570000E+00 8.354729355000E+00 5.569819570000E+00 84 84 17 5.569819570000E+00 1.113963914000E+01 8.354729355000E+00 85 85 17 8.354729355000E+00 1.392454892500E+01 1.392454892500E+01 86 86 17 8.354729355000E+00 5.569819570000E+00 5.569819570000E+00 87 87 17 8.354729355000E+00 8.354729355000E+00 8.354729355000E+00 88 88 17 8.354729355000E+00 1.113963914000E+01 1.113963914000E+01 89 89 17 1.113963914000E+01 1.392454892500E+01 1.670945871000E+01 90 90 17 1.113963914000E+01 5.569819570000E+00 8.354729355000E+00 91 91 17 1.113963914000E+01 8.354729355000E+00 1.113963914000E+01 92 92 17 1.113963914000E+01 1.113963914000E+01 1.392454892500E+01 93 93 17 1.392454892500E+01 1.392454892500E+01 1.949436849500E+01 94 94 17 1.392454892500E+01 5.569819570000E+00 1.113963914000E+01 95 95 17 1.392454892500E+01 8.354729355000E+00 1.392454892500E+01 96 96 17 1.392454892500E+01 1.113963914000E+01 1.670945871000E+01 97 97 17 8.354729355000E+00 1.670945871000E+01 1.113963914000E+01 98 98 17 8.354729355000E+00 8.354729355000E+00 2.784909785000E+00 99 99 17 8.354729355000E+00 1.113963914000E+01 5.569819570000E+00 100 100 17 8.354729355000E+00 1.392454892500E+01 8.354729355000E+00 101 101 17 1.113963914000E+01 1.670945871000E+01 1.392454892500E+01 102 102 17 1.113963914000E+01 8.354729355000E+00 5.569819570000E+00 103 103 17 1.113963914000E+01 1.113963914000E+01 8.354729355000E+00 104 104 17 1.113963914000E+01 1.392454892500E+01 1.113963914000E+01 105 105 17 1.392454892500E+01 1.670945871000E+01 1.670945871000E+01 106 106 17 1.392454892500E+01 8.354729355000E+00 8.354729355000E+00 107 107 17 1.392454892500E+01 1.113963914000E+01 1.113963914000E+01 108 108 17 1.392454892500E+01 1.392454892500E+01 1.392454892500E+01 109 109 17 1.670945871000E+01 1.670945871000E+01 1.949436849500E+01 110 110 17 1.670945871000E+01 8.354729355000E+00 1.113963914000E+01 111 111 17 1.670945871000E+01 1.113963914000E+01 1.392454892500E+01 112 112 17 1.670945871000E+01 1.392454892500E+01 1.670945871000E+01 113 113 17 1.113963914000E+01 1.949436849500E+01 1.113963914000E+01 114 114 17 1.113963914000E+01 1.113963914000E+01 2.784909785000E+00 115 115 17 1.113963914000E+01 1.392454892500E+01 5.569819570000E+00 116 116 17 1.113963914000E+01 1.670945871000E+01 8.354729355000E+00 117 117 17 1.392454892500E+01 1.949436849500E+01 1.392454892500E+01 118 118 17 1.392454892500E+01 1.113963914000E+01 5.569819570000E+00 119 119 17 1.392454892500E+01 1.392454892500E+01 8.354729355000E+00 120 120 17 1.392454892500E+01 1.670945871000E+01 1.113963914000E+01 121 121 17 1.670945871000E+01 1.949436849500E+01 1.670945871000E+01 122 122 17 1.670945871000E+01 1.113963914000E+01 8.354729355000E+00 123 123 17 1.670945871000E+01 1.392454892500E+01 1.113963914000E+01 124 124 17 1.670945871000E+01 1.670945871000E+01 1.392454892500E+01 125 125 17 1.949436849500E+01 1.949436849500E+01 1.949436849500E+01 126 126 17 1.949436849500E+01 1.113963914000E+01 1.113963914000E+01 127 127 17 1.949436849500E+01 1.392454892500E+01 1.392454892500E+01 128 128 17 1.949436849500E+01 1.670945871000E+01 1.670945871000E+01 NUMBER OF SYMMETRY OPERATORS : 1 ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2764.670401 - DENSITY 2.228 g/cm^3 A B C ALPHA BETA GAMMA 15.75382875 15.75382875 15.75382875 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 11 NA 2.500000000000E-01 2.019909446387E-18 -2.019909446387E-18 3 T 11 NA -5.000000000000E-01 4.039818892773E-18 -4.039818892773E-18 4 T 11 NA -2.500000000000E-01 6.059728339160E-18 -6.059728339160E-18 5 T 11 NA 2.019909446387E-18 2.500000000000E-01 -2.019909446387E-18 6 T 11 NA 2.500000000000E-01 2.500000000000E-01 -4.039818892773E-18 7 T 11 NA -5.000000000000E-01 2.500000000000E-01 -6.059728339160E-18 8 T 11 NA -2.500000000000E-01 2.500000000000E-01 -8.079637785546E-18 9 T 11 NA 4.039818892773E-18 -5.000000000000E-01 -4.039818892773E-18 10 T 11 NA 2.500000000000E-01 -5.000000000000E-01 -6.059728339160E-18 11 T 11 NA -5.000000000000E-01 -5.000000000000E-01 -8.079637785546E-18 12 T 11 NA -2.500000000000E-01 -5.000000000000E-01 -1.009954723193E-17 13 T 11 NA 6.059728339160E-18 -2.500000000000E-01 -6.059728339160E-18 14 T 11 NA 2.500000000000E-01 -2.500000000000E-01 -8.079637785546E-18 15 T 11 NA -5.000000000000E-01 -2.500000000000E-01 -1.009954723193E-17 16 T 11 NA -2.500000000000E-01 -2.500000000000E-01 -1.211945667832E-17 17 T 11 NA 0.000000000000E+00 0.000000000000E+00 2.500000000000E-01 18 T 11 NA 2.500000000000E-01 2.019909446387E-18 2.500000000000E-01 19 T 11 NA -5.000000000000E-01 4.039818892773E-18 2.500000000000E-01 20 T 11 NA -2.500000000000E-01 6.059728339160E-18 2.500000000000E-01 21 T 11 NA 2.019909446387E-18 2.500000000000E-01 2.500000000000E-01 22 T 11 NA 2.500000000000E-01 2.500000000000E-01 2.500000000000E-01 23 T 11 NA -5.000000000000E-01 2.500000000000E-01 2.500000000000E-01 24 T 11 NA -2.500000000000E-01 2.500000000000E-01 2.500000000000E-01 25 T 11 NA 4.039818892773E-18 -5.000000000000E-01 2.500000000000E-01 26 T 11 NA 2.500000000000E-01 -5.000000000000E-01 2.500000000000E-01 27 T 11 NA -5.000000000000E-01 -5.000000000000E-01 2.500000000000E-01 28 T 11 NA -2.500000000000E-01 -5.000000000000E-01 2.500000000000E-01 29 T 11 NA 6.059728339160E-18 -2.500000000000E-01 2.500000000000E-01 30 T 11 NA 2.500000000000E-01 -2.500000000000E-01 2.500000000000E-01 31 T 11 NA -5.000000000000E-01 -2.500000000000E-01 2.500000000000E-01 32 T 11 NA -2.500000000000E-01 -2.500000000000E-01 2.500000000000E-01 33 T 11 NA 0.000000000000E+00 0.000000000000E+00 -5.000000000000E-01 34 T 11 NA 2.500000000000E-01 2.019909446387E-18 -5.000000000000E-01 35 T 11 NA -5.000000000000E-01 4.039818892773E-18 -5.000000000000E-01 36 T 11 NA -2.500000000000E-01 6.059728339160E-18 -5.000000000000E-01 37 T 11 NA 2.019909446387E-18 2.500000000000E-01 -5.000000000000E-01 38 T 11 NA 2.500000000000E-01 2.500000000000E-01 -5.000000000000E-01 39 T 11 NA -5.000000000000E-01 2.500000000000E-01 -5.000000000000E-01 40 T 11 NA -2.500000000000E-01 2.500000000000E-01 -5.000000000000E-01 41 T 11 NA 4.039818892773E-18 -5.000000000000E-01 -5.000000000000E-01 42 T 11 NA 2.500000000000E-01 -5.000000000000E-01 -5.000000000000E-01 43 T 11 NA -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01 44 T 11 NA -2.500000000000E-01 -5.000000000000E-01 -5.000000000000E-01 45 T 11 NA 6.059728339160E-18 -2.500000000000E-01 -5.000000000000E-01 46 T 11 NA 2.500000000000E-01 -2.500000000000E-01 -5.000000000000E-01 47 T 11 NA -5.000000000000E-01 -2.500000000000E-01 -5.000000000000E-01 48 T 11 NA -2.500000000000E-01 -2.500000000000E-01 -5.000000000000E-01 49 T 11 NA 0.000000000000E+00 0.000000000000E+00 -2.500000000000E-01 50 T 11 NA 2.500000000000E-01 2.019909446387E-18 -2.500000000000E-01 51 T 11 NA -5.000000000000E-01 4.039818892773E-18 -2.500000000000E-01 52 T 11 NA -2.500000000000E-01 6.059728339160E-18 -2.500000000000E-01 53 T 11 NA 2.019909446387E-18 2.500000000000E-01 -2.500000000000E-01 54 T 11 NA 2.500000000000E-01 2.500000000000E-01 -2.500000000000E-01 55 T 11 NA -5.000000000000E-01 2.500000000000E-01 -2.500000000000E-01 56 T 11 NA -2.500000000000E-01 2.500000000000E-01 -2.500000000000E-01 57 T 11 NA 4.039818892773E-18 -5.000000000000E-01 -2.500000000000E-01 58 T 11 NA 2.500000000000E-01 -5.000000000000E-01 -2.500000000000E-01 59 T 11 NA -5.000000000000E-01 -5.000000000000E-01 -2.500000000000E-01 60 T 11 NA -2.500000000000E-01 -5.000000000000E-01 -2.500000000000E-01 61 T 11 NA 6.059728339160E-18 -2.500000000000E-01 -2.500000000000E-01 62 T 11 NA 2.500000000000E-01 -2.500000000000E-01 -2.500000000000E-01 63 T 11 NA -5.000000000000E-01 -2.500000000000E-01 -2.500000000000E-01 64 T 11 NA -2.500000000000E-01 -2.500000000000E-01 -2.500000000000E-01 65 T 17 CL -1.243652336738E-01 1.250000000000E-01 1.250000000000E-01 66 T 17 CL 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 67 T 17 CL 3.750000000000E-01 1.250000000000E-01 1.250000000000E-01 68 T 17 CL -3.750000000000E-01 1.250000000000E-01 1.250000000000E-01 69 T 17 CL -1.250000000000E-01 3.750000000000E-01 1.250000000000E-01 70 T 17 CL 1.250000000000E-01 3.750000000000E-01 1.250000000000E-01 71 T 17 CL 3.750000000000E-01 3.750000000000E-01 1.250000000000E-01 72 T 17 CL -3.750000000000E-01 3.750000000000E-01 1.250000000000E-01 73 T 17 CL -1.250000000000E-01 -3.750000000000E-01 1.250000000000E-01 74 T 17 CL 1.250000000000E-01 -3.750000000000E-01 1.250000000000E-01 75 T 17 CL 3.750000000000E-01 -3.750000000000E-01 1.250000000000E-01 76 T 17 CL -3.750000000000E-01 -3.750000000000E-01 1.250000000000E-01 77 T 17 CL -1.250000000000E-01 -1.250000000000E-01 1.250000000000E-01 78 T 17 CL 1.250000000000E-01 -1.250000000000E-01 1.250000000000E-01 79 T 17 CL 3.750000000000E-01 -1.250000000000E-01 1.250000000000E-01 80 T 17 CL -3.750000000000E-01 -1.250000000000E-01 1.250000000000E-01 81 T 17 CL -1.250000000000E-01 1.250000000000E-01 3.750000000000E-01 82 T 17 CL 1.250000000000E-01 1.250000000000E-01 3.750000000000E-01 83 T 17 CL 3.750000000000E-01 1.250000000000E-01 3.750000000000E-01 84 T 17 CL -3.750000000000E-01 1.250000000000E-01 3.750000000000E-01 85 T 17 CL -1.250000000000E-01 3.750000000000E-01 3.750000000000E-01 86 T 17 CL 1.250000000000E-01 3.750000000000E-01 3.750000000000E-01 87 T 17 CL 3.750000000000E-01 3.750000000000E-01 3.750000000000E-01 88 T 17 CL -3.750000000000E-01 3.750000000000E-01 3.750000000000E-01 89 T 17 CL -1.250000000000E-01 -3.750000000000E-01 3.750000000000E-01 90 T 17 CL 1.250000000000E-01 -3.750000000000E-01 3.750000000000E-01 91 T 17 CL 3.750000000000E-01 -3.750000000000E-01 3.750000000000E-01 92 T 17 CL -3.750000000000E-01 -3.750000000000E-01 3.750000000000E-01 93 T 17 CL -1.250000000000E-01 -1.250000000000E-01 3.750000000000E-01 94 T 17 CL 1.250000000000E-01 -1.250000000000E-01 3.750000000000E-01 95 T 17 CL 3.750000000000E-01 -1.250000000000E-01 3.750000000000E-01 96 T 17 CL -3.750000000000E-01 -1.250000000000E-01 3.750000000000E-01 97 T 17 CL -1.250000000000E-01 1.250000000000E-01 -3.750000000000E-01 98 T 17 CL 1.250000000000E-01 1.250000000000E-01 -3.750000000000E-01 99 T 17 CL 3.750000000000E-01 1.250000000000E-01 -3.750000000000E-01 100 T 17 CL -3.750000000000E-01 1.250000000000E-01 -3.750000000000E-01 101 T 17 CL -1.250000000000E-01 3.750000000000E-01 -3.750000000000E-01 102 T 17 CL 1.250000000000E-01 3.750000000000E-01 -3.750000000000E-01 103 T 17 CL 3.750000000000E-01 3.750000000000E-01 -3.750000000000E-01 104 T 17 CL -3.750000000000E-01 3.750000000000E-01 -3.750000000000E-01 105 T 17 CL -1.250000000000E-01 -3.750000000000E-01 -3.750000000000E-01 106 T 17 CL 1.250000000000E-01 -3.750000000000E-01 -3.750000000000E-01 107 T 17 CL 3.750000000000E-01 -3.750000000000E-01 -3.750000000000E-01 108 T 17 CL -3.750000000000E-01 -3.750000000000E-01 -3.750000000000E-01 109 T 17 CL -1.250000000000E-01 -1.250000000000E-01 -3.750000000000E-01 110 T 17 CL 1.250000000000E-01 -1.250000000000E-01 -3.750000000000E-01 111 T 17 CL 3.750000000000E-01 -1.250000000000E-01 -3.750000000000E-01 112 T 17 CL -3.750000000000E-01 -1.250000000000E-01 -3.750000000000E-01 113 T 17 CL -1.250000000000E-01 1.250000000000E-01 -1.250000000000E-01 114 T 17 CL 1.250000000000E-01 1.250000000000E-01 -1.250000000000E-01 115 T 17 CL 3.750000000000E-01 1.250000000000E-01 -1.250000000000E-01 116 T 17 CL -3.750000000000E-01 1.250000000000E-01 -1.250000000000E-01 117 T 17 CL -1.250000000000E-01 3.750000000000E-01 -1.250000000000E-01 118 T 17 CL 1.250000000000E-01 3.750000000000E-01 -1.250000000000E-01 119 T 17 CL 3.750000000000E-01 3.750000000000E-01 -1.250000000000E-01 120 T 17 CL -3.750000000000E-01 3.750000000000E-01 -1.250000000000E-01 121 T 17 CL -1.250000000000E-01 -3.750000000000E-01 -1.250000000000E-01 122 T 17 CL 1.250000000000E-01 -3.750000000000E-01 -1.250000000000E-01 123 T 17 CL 3.750000000000E-01 -3.750000000000E-01 -1.250000000000E-01 124 T 17 CL -3.750000000000E-01 -3.750000000000E-01 -1.250000000000E-01 125 T 17 CL -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 126 T 17 CL 1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 127 T 17 CL 3.750000000000E-01 -1.250000000000E-01 -1.250000000000E-01 128 T 17 CL -3.750000000000E-01 -1.250000000000E-01 -1.250000000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 315.06053 BOHR GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2764.670401 - DENSITY 2.228 g/cm^3 A B C ALPHA BETA GAMMA 15.75382875 15.75382875 15.75382875 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 11 NA 2.500000000000E-01 -4.776101526044E-18 4.776101526044E-18 3 T 11 NA -5.000000000000E-01 -9.552203052088E-18 9.552203052088E-18 4 T 11 NA -2.500000000000E-01 -4.505167703169E-19 4.505167703169E-19 5 T 11 NA 6.264397570548E-18 2.500000000000E-01 -1.883468613001E-18 6 T 11 NA 2.500000000000E-01 2.500000000000E-01 -1.820337256354E-17 7 T 11 NA -5.000000000000E-01 2.500000000000E-01 4.505167703169E-19 8 T 11 NA -2.500000000000E-01 2.500000000000E-01 -3.640674512708E-17 9 T 11 NA -7.903451369949E-19 5.000000000000E-01 9.552203052088E-18 10 T 11 NA 2.500000000000E-01 5.000000000000E-01 4.505167703169E-19 11 T 11 NA -5.000000000000E-01 5.000000000000E-01 1.910440610418E-17 12 T 11 NA -2.500000000000E-01 5.000000000000E-01 -1.775285579322E-17 13 T 11 NA 1.213362257260E-17 -2.500000000000E-01 -1.286862350777E-17 14 T 11 NA 2.500000000000E-01 -2.500000000000E-01 -3.640674512708E-17 15 T 11 NA -5.000000000000E-01 -2.500000000000E-01 -1.775285579322E-17 16 T 11 NA -2.500000000000E-01 -2.500000000000E-01 -1.101212689219E-16 17 T 11 NA 0.000000000000E+00 0.000000000000E+00 2.500000000000E-01 18 T 11 NA 2.500000000000E-01 -1.865388933386E-17 2.500000000000E-01 19 T 11 NA -5.000000000000E-01 1.820337256354E-17 2.500000000000E-01 20 T 11 NA -2.500000000000E-01 -5.596166800157E-17 2.500000000000E-01 21 T 11 NA 6.264397570548E-18 2.500000000000E-01 2.500000000000E-01 22 T 11 NA 2.500000000000E-01 2.500000000000E-01 2.500000000000E-01 23 T 11 NA -5.000000000000E-01 2.500000000000E-01 2.500000000000E-01 24 T 11 NA -2.500000000000E-01 2.500000000000E-01 2.500000000000E-01 25 T 11 NA -7.903451369949E-19 5.000000000000E-01 2.500000000000E-01 26 T 11 NA 2.500000000000E-01 5.000000000000E-01 2.500000000000E-01 27 T 11 NA -5.000000000000E-01 5.000000000000E-01 2.500000000000E-01 28 T 11 NA -2.500000000000E-01 5.000000000000E-01 2.500000000000E-01 29 T 11 NA 6.764477380386E-17 -2.500000000000E-01 2.500000000000E-01 30 T 11 NA 2.500000000000E-01 -2.500000000000E-01 2.500000000000E-01 31 T 11 NA -5.000000000000E-01 -2.500000000000E-01 2.500000000000E-01 32 T 11 NA -2.500000000000E-01 -2.500000000000E-01 2.500000000000E-01 33 T 11 NA 0.000000000000E+00 0.000000000000E+00 5.000000000000E-01 34 T 11 NA 2.500000000000E-01 9.101686281771E-18 5.000000000000E-01 35 T 11 NA -5.000000000000E-01 -9.552203052088E-18 5.000000000000E-01 36 T 11 NA -2.500000000000E-01 9.725264541411E-17 5.000000000000E-01 37 T 11 NA -2.149117804508E-17 2.500000000000E-01 5.000000000000E-01 38 T 11 NA 2.500000000000E-01 2.500000000000E-01 5.000000000000E-01 39 T 11 NA -5.000000000000E-01 2.500000000000E-01 5.000000000000E-01 40 T 11 NA -2.500000000000E-01 2.500000000000E-01 5.000000000000E-01 41 T 11 NA -7.903451369949E-19 5.000000000000E-01 5.000000000000E-01 42 T 11 NA 2.500000000000E-01 5.000000000000E-01 5.000000000000E-01 43 T 11 NA -5.000000000000E-01 5.000000000000E-01 5.000000000000E-01 44 T 11 NA -2.500000000000E-01 5.000000000000E-01 5.000000000000E-01 45 T 11 NA 9.428305436004E-17 -2.500000000000E-01 5.000000000000E-01 46 T 11 NA 2.500000000000E-01 -2.500000000000E-01 5.000000000000E-01 47 T 11 NA -5.000000000000E-01 -2.500000000000E-01 5.000000000000E-01 48 T 11 NA -2.500000000000E-01 -2.500000000000E-01 5.000000000000E-01 49 T 11 NA 0.000000000000E+00 0.000000000000E+00 -2.500000000000E-01 50 T 11 NA 2.500000000000E-01 -1.865388933386E-17 -2.500000000000E-01 51 T 11 NA -5.000000000000E-01 1.820337256354E-17 -2.500000000000E-01 52 T 11 NA -2.500000000000E-01 5.506063446094E-17 -2.500000000000E-01 53 T 11 NA 3.401997318618E-17 2.500000000000E-01 -2.500000000000E-01 54 T 11 NA 2.500000000000E-01 2.500000000000E-01 -2.500000000000E-01 55 T 11 NA -5.000000000000E-01 2.500000000000E-01 -2.500000000000E-01 56 T 11 NA -2.500000000000E-01 2.500000000000E-01 -2.500000000000E-01 57 T 11 NA -7.903451369949E-19 5.000000000000E-01 -2.500000000000E-01 58 T 11 NA 2.500000000000E-01 5.000000000000E-01 -2.500000000000E-01 59 T 11 NA -5.000000000000E-01 5.000000000000E-01 -2.500000000000E-01 60 T 11 NA -2.500000000000E-01 5.000000000000E-01 -2.500000000000E-01 61 T 11 NA 1.213362257260E-17 -2.500000000000E-01 -2.500000000000E-01 62 T 11 NA 2.500000000000E-01 -2.500000000000E-01 -2.500000000000E-01 63 T 11 NA -5.000000000000E-01 -2.500000000000E-01 -2.500000000000E-01 64 T 11 NA -2.500000000000E-01 -2.500000000000E-01 -2.500000000000E-01 65 T 17 CL -1.243652336738E-01 1.250000000000E-01 1.250000000000E-01 66 T 17 CL 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 67 T 17 CL 3.750000000000E-01 1.250000000000E-01 1.250000000000E-01 68 T 17 CL -3.750000000000E-01 1.250000000000E-01 1.250000000000E-01 69 T 17 CL -1.250000000000E-01 3.750000000000E-01 1.250000000000E-01 70 T 17 CL 1.250000000000E-01 3.750000000000E-01 1.250000000000E-01 71 T 17 CL 3.750000000000E-01 3.750000000000E-01 1.250000000000E-01 72 T 17 CL -3.750000000000E-01 3.750000000000E-01 1.250000000000E-01 73 T 17 CL -1.250000000000E-01 -3.750000000000E-01 1.250000000000E-01 74 T 17 CL 1.250000000000E-01 -3.750000000000E-01 1.250000000000E-01 75 T 17 CL 3.750000000000E-01 -3.750000000000E-01 1.250000000000E-01 76 T 17 CL -3.750000000000E-01 -3.750000000000E-01 1.250000000000E-01 77 T 17 CL -1.250000000000E-01 -1.250000000000E-01 1.250000000000E-01 78 T 17 CL 1.250000000000E-01 -1.250000000000E-01 1.250000000000E-01 79 T 17 CL 3.750000000000E-01 -1.250000000000E-01 1.250000000000E-01 80 T 17 CL -3.750000000000E-01 -1.250000000000E-01 1.250000000000E-01 81 T 17 CL -1.250000000000E-01 1.250000000000E-01 3.750000000000E-01 82 T 17 CL 1.250000000000E-01 1.250000000000E-01 3.750000000000E-01 83 T 17 CL 3.750000000000E-01 1.250000000000E-01 3.750000000000E-01 84 T 17 CL -3.750000000000E-01 1.250000000000E-01 3.750000000000E-01 85 T 17 CL -1.250000000000E-01 3.750000000000E-01 3.750000000000E-01 86 T 17 CL 1.250000000000E-01 3.750000000000E-01 3.750000000000E-01 87 T 17 CL 3.750000000000E-01 3.750000000000E-01 3.750000000000E-01 88 T 17 CL -3.750000000000E-01 3.750000000000E-01 3.750000000000E-01 89 T 17 CL -1.250000000000E-01 -3.750000000000E-01 3.750000000000E-01 90 T 17 CL 1.250000000000E-01 -3.750000000000E-01 3.750000000000E-01 91 T 17 CL 3.750000000000E-01 -3.750000000000E-01 3.750000000000E-01 92 T 17 CL -3.750000000000E-01 -3.750000000000E-01 3.750000000000E-01 93 T 17 CL -1.250000000000E-01 -1.250000000000E-01 3.750000000000E-01 94 T 17 CL 1.250000000000E-01 -1.250000000000E-01 3.750000000000E-01 95 T 17 CL 3.750000000000E-01 -1.250000000000E-01 3.750000000000E-01 96 T 17 CL -3.750000000000E-01 -1.250000000000E-01 3.750000000000E-01 97 T 17 CL -1.250000000000E-01 1.250000000000E-01 -3.750000000000E-01 98 T 17 CL 1.250000000000E-01 1.250000000000E-01 -3.750000000000E-01 99 T 17 CL 3.750000000000E-01 1.250000000000E-01 -3.750000000000E-01 100 T 17 CL -3.750000000000E-01 1.250000000000E-01 -3.750000000000E-01 101 T 17 CL -1.250000000000E-01 3.750000000000E-01 -3.750000000000E-01 102 T 17 CL 1.250000000000E-01 3.750000000000E-01 -3.750000000000E-01 103 T 17 CL 3.750000000000E-01 3.750000000000E-01 -3.750000000000E-01 104 T 17 CL -3.750000000000E-01 3.750000000000E-01 -3.750000000000E-01 105 T 17 CL -1.250000000000E-01 -3.750000000000E-01 -3.750000000000E-01 106 T 17 CL 1.250000000000E-01 -3.750000000000E-01 -3.750000000000E-01 107 T 17 CL 3.750000000000E-01 -3.750000000000E-01 -3.750000000000E-01 108 T 17 CL -3.750000000000E-01 -3.750000000000E-01 -3.750000000000E-01 109 T 17 CL -1.250000000000E-01 -1.250000000000E-01 -3.750000000000E-01 110 T 17 CL 1.250000000000E-01 -1.250000000000E-01 -3.750000000000E-01 111 T 17 CL 3.750000000000E-01 -1.250000000000E-01 -3.750000000000E-01 112 T 17 CL -3.750000000000E-01 -1.250000000000E-01 -3.750000000000E-01 113 T 17 CL -1.250000000000E-01 1.250000000000E-01 -1.250000000000E-01 114 T 17 CL 1.250000000000E-01 1.250000000000E-01 -1.250000000000E-01 115 T 17 CL 3.750000000000E-01 1.250000000000E-01 -1.250000000000E-01 116 T 17 CL -3.750000000000E-01 1.250000000000E-01 -1.250000000000E-01 117 T 17 CL -1.250000000000E-01 3.750000000000E-01 -1.250000000000E-01 118 T 17 CL 1.250000000000E-01 3.750000000000E-01 -1.250000000000E-01 119 T 17 CL 3.750000000000E-01 3.750000000000E-01 -1.250000000000E-01 120 T 17 CL -3.750000000000E-01 3.750000000000E-01 -1.250000000000E-01 121 T 17 CL -1.250000000000E-01 -3.750000000000E-01 -1.250000000000E-01 122 T 17 CL 1.250000000000E-01 -3.750000000000E-01 -1.250000000000E-01 123 T 17 CL 3.750000000000E-01 -3.750000000000E-01 -1.250000000000E-01 124 T 17 CL -3.750000000000E-01 -3.750000000000E-01 -1.250000000000E-01 125 T 17 CL -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 126 T 17 CL 1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 127 T 17 CL 3.750000000000E-01 -1.250000000000E-01 -1.250000000000E-01 128 T 17 CL -3.750000000000E-01 -1.250000000000E-01 -1.250000000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 1 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME V INV ROTATION MATRICES TRANSLATORS 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.000000000000E+00 0.111396391400E+02 0.111396391400E+02 0.111396391400E+02 0.000000000000E+00 0.111396391400E+02 0.111396391400E+02 0.111396391400E+02 0.000000000000E+00 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 11 NA 1.168531234030E-33 2.784909785000E+00 2.784909785000E+00 3 11 NA 2.337062468060E-33 5.569819570000E+00 5.569819570000E+00 4 11 NA 2.442873617627E-34 8.354729355000E+00 8.354729355000E+00 5 11 NA 2.784909785000E+00 4.880196768504E-17 2.784909785000E+00 6 11 NA 2.784909785000E+00 2.784909785000E+00 5.569819570000E+00 7 11 NA 2.784909785000E+00 5.569819570000E+00 8.354729355000E+00 8 11 NA 2.784909785000E+00 8.354729355000E+00 1.113963914000E+01 9 11 NA 5.569819570000E+00 9.760393537009E-17 5.569819570000E+00 10 11 NA 5.569819570000E+00 2.784909785000E+00 8.354729355000E+00 11 11 NA 5.569819570000E+00 5.569819570000E+00 1.113963914000E+01 12 11 NA 5.569819570000E+00 8.354729355000E+00 1.392454892500E+01 13 11 NA 8.354729355000E+00 -8.187645185416E-18 8.354729355000E+00 14 11 NA 8.354729355000E+00 2.784909785000E+00 1.113963914000E+01 15 11 NA 8.354729355000E+00 5.569819570000E+00 1.392454892500E+01 16 11 NA 8.354729355000E+00 8.354729355000E+00 1.670945871000E+01 17 11 NA 2.784909785000E+00 2.784909785000E+00 0.000000000000E+00 18 11 NA 2.784909785000E+00 5.569819570000E+00 2.784909785000E+00 19 11 NA 2.784909785000E+00 8.354729355000E+00 5.569819570000E+00 20 11 NA 2.784909785000E+00 1.113963914000E+01 8.354729355000E+00 21 11 NA 5.569819570000E+00 2.784909785000E+00 2.784909785000E+00 22 11 NA 5.569819570000E+00 5.569819570000E+00 5.569819570000E+00 23 11 NA 5.569819570000E+00 8.354729355000E+00 8.354729355000E+00 24 11 NA 5.569819570000E+00 1.113963914000E+01 1.113963914000E+01 25 11 NA 8.354729355000E+00 2.784909785000E+00 5.569819570000E+00 26 11 NA 8.354729355000E+00 5.569819570000E+00 8.354729355000E+00 27 11 NA 8.354729355000E+00 8.354729355000E+00 1.113963914000E+01 28 11 NA 8.354729355000E+00 1.113963914000E+01 1.392454892500E+01 29 11 NA 1.113963914000E+01 2.784909785000E+00 8.354729355000E+00 30 11 NA 1.113963914000E+01 5.569819570000E+00 1.113963914000E+01 31 11 NA 1.113963914000E+01 8.354729355000E+00 1.392454892500E+01 32 11 NA 1.113963914000E+01 1.113963914000E+01 1.670945871000E+01 33 11 NA 5.569819570000E+00 5.569819570000E+00 0.000000000000E+00 34 11 NA 5.569819570000E+00 8.354729355000E+00 2.784909785000E+00 35 11 NA 5.569819570000E+00 1.113963914000E+01 5.569819570000E+00 36 11 NA 5.569819570000E+00 1.392454892500E+01 8.354729355000E+00 37 11 NA 8.354729355000E+00 5.569819570000E+00 2.784909785000E+00 38 11 NA 8.354729355000E+00 8.354729355000E+00 5.569819570000E+00 39 11 NA 8.354729355000E+00 1.113963914000E+01 8.354729355000E+00 40 11 NA 8.354729355000E+00 1.392454892500E+01 1.113963914000E+01 41 11 NA 1.113963914000E+01 5.569819570000E+00 5.569819570000E+00 42 11 NA 1.113963914000E+01 8.354729355000E+00 8.354729355000E+00 43 11 NA 1.113963914000E+01 1.113963914000E+01 1.113963914000E+01 44 11 NA 1.113963914000E+01 1.392454892500E+01 1.392454892500E+01 45 11 NA 1.392454892500E+01 5.569819570000E+00 8.354729355000E+00 46 11 NA 1.392454892500E+01 8.354729355000E+00 1.113963914000E+01 47 11 NA 1.392454892500E+01 1.113963914000E+01 1.392454892500E+01 48 11 NA 1.392454892500E+01 1.392454892500E+01 1.670945871000E+01 49 11 NA 8.354729355000E+00 8.354729355000E+00 0.000000000000E+00 50 11 NA 8.354729355000E+00 1.113963914000E+01 2.784909785000E+00 51 11 NA 8.354729355000E+00 1.392454892500E+01 5.569819570000E+00 52 11 NA 8.354729355000E+00 1.670945871000E+01 8.354729355000E+00 53 11 NA 1.113963914000E+01 8.354729355000E+00 2.784909785000E+00 54 11 NA 1.113963914000E+01 1.113963914000E+01 5.569819570000E+00 55 11 NA 1.113963914000E+01 1.392454892500E+01 8.354729355000E+00 56 11 NA 1.113963914000E+01 1.670945871000E+01 1.113963914000E+01 57 11 NA 1.392454892500E+01 8.354729355000E+00 5.569819570000E+00 58 11 NA 1.392454892500E+01 1.113963914000E+01 8.354729355000E+00 59 11 NA 1.392454892500E+01 1.392454892500E+01 1.113963914000E+01 60 11 NA 1.392454892500E+01 1.670945871000E+01 1.392454892500E+01 61 11 NA 1.670945871000E+01 8.354729355000E+00 8.354729355000E+00 62 11 NA 1.670945871000E+01 1.113963914000E+01 1.113963914000E+01 63 11 NA 1.670945871000E+01 1.392454892500E+01 1.392454892500E+01 64 11 NA 1.670945871000E+01 1.670945871000E+01 1.670945871000E+01 65 17 CL 2.784909785000E+00 1.114671020781E+01 1.114671020781E+01 66 17 CL 2.784909785000E+00 2.784909785000E+00 2.784909785000E+00 67 17 CL 2.784909785000E+00 5.569819570000E+00 5.569819570000E+00 68 17 CL 2.784909785000E+00 8.354729355000E+00 8.354729355000E+00 69 17 CL 5.569819570000E+00 1.113963914000E+01 1.392454892500E+01 70 17 CL 5.569819570000E+00 2.784909785000E+00 5.569819570000E+00 71 17 CL 5.569819570000E+00 5.569819570000E+00 8.354729355000E+00 72 17 CL 5.569819570000E+00 8.354729355000E+00 1.113963914000E+01 73 17 CL 8.354729355000E+00 1.113963914000E+01 1.670945871000E+01 74 17 CL 8.354729355000E+00 2.784909785000E+00 8.354729355000E+00 75 17 CL 8.354729355000E+00 5.569819570000E+00 1.113963914000E+01 76 17 CL 8.354729355000E+00 8.354729355000E+00 1.392454892500E+01 77 17 CL 1.113963914000E+01 1.113963914000E+01 1.949436849500E+01 78 17 CL 1.113963914000E+01 2.784909785000E+00 1.113963914000E+01 79 17 CL 1.113963914000E+01 5.569819570000E+00 1.392454892500E+01 80 17 CL 1.113963914000E+01 8.354729355000E+00 1.670945871000E+01 81 17 CL 5.569819570000E+00 1.392454892500E+01 1.113963914000E+01 82 17 CL 5.569819570000E+00 5.569819570000E+00 2.784909785000E+00 83 17 CL 5.569819570000E+00 8.354729355000E+00 5.569819570000E+00 84 17 CL 5.569819570000E+00 1.113963914000E+01 8.354729355000E+00 85 17 CL 8.354729355000E+00 1.392454892500E+01 1.392454892500E+01 86 17 CL 8.354729355000E+00 5.569819570000E+00 5.569819570000E+00 87 17 CL 8.354729355000E+00 8.354729355000E+00 8.354729355000E+00 88 17 CL 8.354729355000E+00 1.113963914000E+01 1.113963914000E+01 89 17 CL 1.113963914000E+01 1.392454892500E+01 1.670945871000E+01 90 17 CL 1.113963914000E+01 5.569819570000E+00 8.354729355000E+00 91 17 CL 1.113963914000E+01 8.354729355000E+00 1.113963914000E+01 92 17 CL 1.113963914000E+01 1.113963914000E+01 1.392454892500E+01 93 17 CL 1.392454892500E+01 1.392454892500E+01 1.949436849500E+01 94 17 CL 1.392454892500E+01 5.569819570000E+00 1.113963914000E+01 95 17 CL 1.392454892500E+01 8.354729355000E+00 1.392454892500E+01 96 17 CL 1.392454892500E+01 1.113963914000E+01 1.670945871000E+01 97 17 CL 8.354729355000E+00 1.670945871000E+01 1.113963914000E+01 98 17 CL 8.354729355000E+00 8.354729355000E+00 2.784909785000E+00 99 17 CL 8.354729355000E+00 1.113963914000E+01 5.569819570000E+00 100 17 CL 8.354729355000E+00 1.392454892500E+01 8.354729355000E+00 101 17 CL 1.113963914000E+01 1.670945871000E+01 1.392454892500E+01 102 17 CL 1.113963914000E+01 8.354729355000E+00 5.569819570000E+00 103 17 CL 1.113963914000E+01 1.113963914000E+01 8.354729355000E+00 104 17 CL 1.113963914000E+01 1.392454892500E+01 1.113963914000E+01 105 17 CL 1.392454892500E+01 1.670945871000E+01 1.670945871000E+01 106 17 CL 1.392454892500E+01 8.354729355000E+00 8.354729355000E+00 107 17 CL 1.392454892500E+01 1.113963914000E+01 1.113963914000E+01 108 17 CL 1.392454892500E+01 1.392454892500E+01 1.392454892500E+01 109 17 CL 1.670945871000E+01 1.670945871000E+01 1.949436849500E+01 110 17 CL 1.670945871000E+01 8.354729355000E+00 1.113963914000E+01 111 17 CL 1.670945871000E+01 1.113963914000E+01 1.392454892500E+01 112 17 CL 1.670945871000E+01 1.392454892500E+01 1.670945871000E+01 113 17 CL 1.113963914000E+01 1.949436849500E+01 1.113963914000E+01 114 17 CL 1.113963914000E+01 1.113963914000E+01 2.784909785000E+00 115 17 CL 1.113963914000E+01 1.392454892500E+01 5.569819570000E+00 116 17 CL 1.113963914000E+01 1.670945871000E+01 8.354729355000E+00 117 17 CL 1.392454892500E+01 1.949436849500E+01 1.392454892500E+01 118 17 CL 1.392454892500E+01 1.113963914000E+01 5.569819570000E+00 119 17 CL 1.392454892500E+01 1.392454892500E+01 8.354729355000E+00 120 17 CL 1.392454892500E+01 1.670945871000E+01 1.113963914000E+01 121 17 CL 1.670945871000E+01 1.949436849500E+01 1.670945871000E+01 122 17 CL 1.670945871000E+01 1.113963914000E+01 8.354729355000E+00 123 17 CL 1.670945871000E+01 1.392454892500E+01 1.113963914000E+01 124 17 CL 1.670945871000E+01 1.670945871000E+01 1.392454892500E+01 125 17 CL 1.949436849500E+01 1.949436849500E+01 1.949436849500E+01 126 17 CL 1.949436849500E+01 1.113963914000E+01 1.113963914000E+01 127 17 CL 1.949436849500E+01 1.392454892500E+01 1.392454892500E+01 128 17 CL 1.949436849500E+01 1.670945871000E+01 1.670945871000E+01 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 NA 0.000 0.000 0.000 1 S 4.098E+03-5.854E-03 0.000E+00 0.000E+00 6.165E+02-4.365E-02 0.000E+00 0.000E+00 1.400E+02-1.943E-01 0.000E+00 0.000E+00 3.907E+01-4.869E-01 0.000E+00 0.000E+00 1.193E+01-4.188E-01 0.000E+00 0.000E+00 2 S 2.066E+01 8.595E-02 0.000E+00 0.000E+00 1.984E+00-5.636E-01 0.000E+00 0.000E+00 6.484E-01-5.195E-01 0.000E+00 0.000E+00 3 S 3.200E-01 1.000E+00 0.000E+00 0.000E+00 4- 7 SP 1.600E-01 1.000E+00 1.000E+00 0.000E+00 8- 10 P 7.540E+01 0.000E+00 1.544E-02 0.000E+00 1.727E+01 0.000E+00 9.974E-02 0.000E+00 5.184E+00 0.000E+00 3.121E-01 0.000E+00 1.660E+00 0.000E+00 4.930E-01 0.000E+00 5.123E-01 0.000E+00 3.242E-01 0.000E+00 2 NA 0.000 5.263 5.263 3 NA 0.000 10.525 10.525 4 NA 0.000 15.788 15.788 5 NA 5.263 0.000 5.263 6 NA 5.263 5.263 10.525 7 NA 5.263 10.525 15.788 8 NA 5.263 15.788 21.051 9 NA 10.525 0.000 10.525 10 NA 10.525 5.263 15.788 11 NA 10.525 10.525 21.051 12 NA 10.525 15.788 26.314 13 NA 15.788 -0.000 15.788 14 NA 15.788 5.263 21.051 15 NA 15.788 10.525 26.314 16 NA 15.788 15.788 31.576 17 NA 5.263 5.263 0.000 18 NA 5.263 10.525 5.263 19 NA 5.263 15.788 10.525 20 NA 5.263 21.051 15.788 21 NA 10.525 5.263 5.263 22 NA 10.525 10.525 10.525 23 NA 10.525 15.788 15.788 24 NA 10.525 21.051 21.051 25 NA 15.788 5.263 10.525 26 NA 15.788 10.525 15.788 27 NA 15.788 15.788 21.051 28 NA 15.788 21.051 26.314 29 NA 21.051 5.263 15.788 30 NA 21.051 10.525 21.051 31 NA 21.051 15.788 26.314 32 NA 21.051 21.051 31.576 33 NA 10.525 10.525 0.000 34 NA 10.525 15.788 5.263 35 NA 10.525 21.051 10.525 36 NA 10.525 26.314 15.788 37 NA 15.788 10.525 5.263 38 NA 15.788 15.788 10.525 39 NA 15.788 21.051 15.788 40 NA 15.788 26.314 21.051 41 NA 21.051 10.525 10.525 42 NA 21.051 15.788 15.788 43 NA 21.051 21.051 21.051 44 NA 21.051 26.314 26.314 45 NA 26.314 10.525 15.788 46 NA 26.314 15.788 21.051 47 NA 26.314 21.051 26.314 48 NA 26.314 26.314 31.576 49 NA 15.788 15.788 0.000 50 NA 15.788 21.051 5.263 51 NA 15.788 26.314 10.525 52 NA 15.788 31.576 15.788 53 NA 21.051 15.788 5.263 54 NA 21.051 21.051 10.525 55 NA 21.051 26.314 15.788 56 NA 21.051 31.576 21.051 57 NA 26.314 15.788 10.525 58 NA 26.314 21.051 15.788 59 NA 26.314 26.314 21.051 60 NA 26.314 31.576 26.314 61 NA 31.576 15.788 15.788 62 NA 31.576 21.051 21.051 63 NA 31.576 26.314 26.314 64 NA 31.576 31.576 31.576 65 CL 5.263 21.064 21.064 641 S 1.045E+04 1.971E-03 0.000E+00 0.000E+00 1.572E+03 1.475E-02 0.000E+00 0.000E+00 3.571E+02 6.668E-02 0.000E+00 0.000E+00 1.003E+02 1.723E-01 0.000E+00 0.000E+00 3.081E+01 1.588E-01 0.000E+00 0.000E+00 642 S 5.192E+01-1.001E-01 0.000E+00 0.000E+00 5.705E+00 6.084E-01 0.000E+00 0.000E+00 2.351E+00 5.435E-01 0.000E+00 0.000E+00 643 S 4.973E-01 1.000E+00 0.000E+00 0.000E+00 644- 647 SP 2.100E-01 1.000E+00 1.000E+00 0.000E+00 648- 650 P 3.077E+02 0.000E+00-8.780E-03 0.000E+00 7.210E+01 0.000E+00-6.356E-02 0.000E+00 2.253E+01 0.000E+00-2.402E-01 0.000E+00 7.899E+00 0.000E+00-4.780E-01 0.000E+00 2.877E+00 0.000E+00-3.852E-01 0.000E+00 651- 653 P 7.736E-01 0.000E+00 1.000E+00 0.000E+00 654- 658 D 6.500E-01 0.000E+00 0.000E+00 1.000E+00 66 CL 5.263 5.263 5.263 67 CL 5.263 10.525 10.525 68 CL 5.263 15.788 15.788 69 CL 10.525 21.051 26.314 70 CL 10.525 5.263 10.525 71 CL 10.525 10.525 15.788 72 CL 10.525 15.788 21.051 73 CL 15.788 21.051 31.576 74 CL 15.788 5.263 15.788 75 CL 15.788 10.525 21.051 76 CL 15.788 15.788 26.314 77 CL 21.051 21.051 36.839 78 CL 21.051 5.263 21.051 79 CL 21.051 10.525 26.314 80 CL 21.051 15.788 31.576 81 CL 10.525 26.314 21.051 82 CL 10.525 10.525 5.263 83 CL 10.525 15.788 10.525 84 CL 10.525 21.051 15.788 85 CL 15.788 26.314 26.314 86 CL 15.788 10.525 10.525 87 CL 15.788 15.788 15.788 88 CL 15.788 21.051 21.051 89 CL 21.051 26.314 31.576 90 CL 21.051 10.525 15.788 91 CL 21.051 15.788 21.051 92 CL 21.051 21.051 26.314 93 CL 26.314 26.314 36.839 94 CL 26.314 10.525 21.051 95 CL 26.314 15.788 26.314 96 CL 26.314 21.051 31.576 97 CL 15.788 31.576 21.051 98 CL 15.788 15.788 5.263 99 CL 15.788 21.051 10.525 100 CL 15.788 26.314 15.788 101 CL 21.051 31.576 26.314 102 CL 21.051 15.788 10.525 103 CL 21.051 21.051 15.788 104 CL 21.051 26.314 21.051 105 CL 26.314 31.576 31.576 106 CL 26.314 15.788 15.788 107 CL 26.314 21.051 21.051 108 CL 26.314 26.314 26.314 109 CL 31.576 31.576 36.839 110 CL 31.576 15.788 21.051 111 CL 31.576 21.051 26.314 112 CL 31.576 26.314 31.576 113 CL 21.051 36.839 21.051 114 CL 21.051 21.051 5.263 115 CL 21.051 26.314 10.525 116 CL 21.051 31.576 15.788 117 CL 26.314 36.839 26.314 118 CL 26.314 21.051 10.525 119 CL 26.314 26.314 15.788 120 CL 26.314 31.576 21.051 121 CL 31.576 36.839 31.576 122 CL 31.576 21.051 15.788 123 CL 31.576 26.314 21.051 124 CL 31.576 31.576 26.314 125 CL 36.839 36.839 36.839 126 CL 36.839 21.051 21.051 127 CL 36.839 26.314 26.314 128 CL 36.839 31.576 31.576 INFORMATION **** SET_MPP **** MPP CRYSTAL CALCULATION INFORMATION **** SET_MPP **** MPP DISABLES SYMADAPT INFORMATION **** SET_MPP **** LOW MEMORY OPTION ACTIVE INFORMATION **** SET_MPP **** USING A DISTRIBUTED DFT GRID INFORMATION **** SET_MPP **** USING DIVIDE AND CONQUER DIAGONALIZATION INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb ******************************************************************************* NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID NEW DEFAULT: DIIS ACCELERATOR ACTIVE USE KEYWORD NODIIS TO TURN IT OFF ******************************************************************************* INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 60 INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 30000000 INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 30000000 INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 10 INFORMATION **** GRADCAL **** ANALYTICAL GRADIENT AFTER SCF COMPLETED INFORMATION **** READM2 **** MPP option selected INFORMATION **** READM2 **** MPP option defaults to DIRECT and MONDIR INFORMATION **** READM2 **** MPP option disables symmetry adaption of the Bloch functions INFORMATION **** READM2 **** USING A DISTRIBUTED DFT GRID INFORMATION **** READM2 **** USING DIVIDE AND CONQUER DIAGONALIZATION ******************************************************************************* N. OF ATOMS PER CELL 128 COULOMB OVERLAP TOL (T1) 10** -8 NUMBER OF SHELLS 768 COULOMB PENETRATION TOL (T2) 10** -8 NUMBER OF AO 1792 EXCHANGE OVERLAP TOL (T3) 10** -8 N. OF ELECTRONS PER CELL 1792 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -8 CORE ELECTRONS PER CELL 1280 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -16 N. OF SYMMETRY OPERATORS 1 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(PERDEW-BURKE-ERNZERHOF)[PERDEW-BURKE-ERNZERHOF] HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 25.0000 CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 2;G SPACE 1 ******************************************************************************* MAX NUMBER OF SCF CYCLES 60 CONVERGENCE ON DELTAP 10**-20 WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**-10 SHRINK. FACT.(MONKH.) 1 1 1 NUMBER OF K POINTS IN THE IBZ 1 SHRINKING FACTOR(GILAT NET) 1 NUMBER OF K POINTS(GILAT NET) 1 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 1) 1-R( 0 0 0) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 21.0508672 21.0508672 -0.1492382 0.1492382 0.1492382 21.0508672 0.0000000 21.0508672 0.1492382 -0.1492382 0.1492382 21.0508672 21.0508672 0.0000000 0.1492382 0.1492382 -0.1492382 DISK SPACE FOR EIGENVECTORS (FTN 10) 3211264 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS DISABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.91 TCPU 0.21 MATRIX SIZE: P(G) 1937840, F(G) 357440, P(G) IRR 971800, F(G) IRR 359424 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 1.14 TCPU 0.44 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 NA 5 2.7849 5.2627 77 CL -1-1 0 78 CL 0-1 0 113 CL -1 0-1 114 CL 0 0-1 126 CL 0-1-1 1 NA 1 2.7849 5.2628 65 CL -1 0 0 1 NA 12 3.9385 7.4426 2 NA 0 0 0 4 NA -1 0 0 5 NA 0 0 0 8 NA -1 0 0 13 NA 0-1 0 14 NA 0-1 0 17 NA 0 0 0 20 NA -1 0 0 29 NA 0-1 0 49 NA 0 0-1 50 NA 0 0-1 53 NA 0 0-1 1 NA 8 4.8236 9.1153 66 CL 0 0 0 68 CL -1 0 0 74 CL 0-1 0 93 CL -1-1 0 98 CL 0 0-1 117 CL -1 0-1 125 CL -1-1-1 127 CL 0-1-1 1 NA 6 5.5698 10.5254 24 NA -1 0 0 30 NA 0-1 0 32 NA -1-1 0 54 NA 0 0-1 56 NA -1 0-1 62 NA 0-1-1 1 NA 24 6.2272 11.7678 69 CL -1 0 0 72 CL -1 0 0 73 CL -1-1 0 75 CL 0-1 0 79 CL 0-1 0 80 CL -1-1 0 81 CL -1 0 0 84 CL -1 0 0 89 CL -1-1 0 90 CL 0-1 0 94 CL 0-1 0 96 CL -1-1 0 97 CL -1 0-1 99 CL 0 0-1 101 CL -1 0-1 102 CL 0 0-1 110 CL 0-1-1 111 CL 0-1-1 115 CL 0 0-1 116 CL -1 0-1 118 CL 0 0-1 120 CL -1 0-1 122 CL 0-1-1 123 CL 0-1-1 2 NA 6 2.7849 5.2627 66 CL 0 0 0 78 CL 0-1 0 79 CL 0-1 0 114 CL 0 0-1 115 CL 0 0-1 127 CL 0-1-1 2 NA 12 3.9385 7.4426 1 NA 0 0 0 3 NA 0 0 0 5 NA 0 0 0 6 NA 0 0 0 14 NA 0-1 0 15 NA 0-1 0 17 NA 0 0 0 18 NA 0 0 0 30 NA 0-1 0 50 NA 0 0-1 51 NA 0 0-1 54 NA 0 0-1 2 NA 1 4.8154 9.0999 65 CL -1 0 0 2 NA 7 4.8236 9.1153 67 CL 0 0 0 75 CL 0-1 0 94 CL 0-1 0 99 CL 0 0-1 118 CL 0 0-1 126 CL 0-1-1 128 CL 0-1-1 2 NA 6 5.5698 10.5254 21 NA 0 0 0 29 NA 0-1 0 31 NA 0-1 0 53 NA 0 0-1 55 NA 0 0-1 63 NA 0-1-1 2 NA 24 6.2272 11.7678 69 CL -1 0 0 70 CL 0 0 0 74 CL 0-1 0 76 CL 0-1 0 77 CL -1-1 0 80 CL 0-1 0 81 CL -1 0 0 82 CL 0 0 0 90 CL 0-1 0 91 CL 0-1 0 93 CL -1-1 0 95 CL 0-1 0 98 CL 0 0-1 100 CL 0 0-1 102 CL 0 0-1 103 CL 0 0-1 111 CL 0-1-1 112 CL 0-1-1 113 CL -1 0-1 116 CL 0 0-1 117 CL -1 0-1 119 CL 0 0-1 123 CL 0-1-1 124 CL 0-1-1 3 NA 6 2.7849 5.2627 67 CL 0 0 0 79 CL 0-1 0 80 CL 0-1 0 115 CL 0 0-1 116 CL 0 0-1 128 CL 0-1-1 3 NA 12 3.9385 7.4426 2 NA 0 0 0 4 NA 0 0 0 6 NA 0 0 0 7 NA 0 0 0 15 NA 0-1 0 16 NA 0-1 0 18 NA 0 0 0 19 NA 0 0 0 31 NA 0-1 0 51 NA 0 0-1 52 NA 0 0-1 55 NA 0 0-1 3 NA 8 4.8236 9.1153 66 CL 0 0 0 68 CL 0 0 0 76 CL 0-1 0 95 CL 0-1 0 100 CL 0 0-1 119 CL 0 0-1 125 CL 0-1-1 127 CL 0-1-1 3 NA 6 5.5698 10.5254 22 NA 0 0 0 30 NA 0-1 0 32 NA 0-1 0 54 NA 0 0-1 56 NA 0 0-1 64 NA 0-1-1 3 NA 24 6.2272 11.7678 70 CL 0 0 0 71 CL 0 0 0 73 CL 0-1 0 75 CL 0-1 0 77 CL 0-1 0 78 CL 0-1 0 82 CL 0 0 0 83 CL 0 0 0 91 CL 0-1 0 92 CL 0-1 0 94 CL 0-1 0 96 CL 0-1 0 97 CL 0 0-1 99 CL 0 0-1 103 CL 0 0-1 104 CL 0 0-1 109 CL 0-1-1 112 CL 0-1-1 113 CL 0 0-1 114 CL 0 0-1 118 CL 0 0-1 120 CL 0 0-1 121 CL 0-1-1 124 CL 0-1-1 3 NA 24 6.8216 12.8910 5 NA 0 0 0 8 NA 0 0 0 10 NA 0 0 0 12 NA 0-1 0 13 NA 1-1 0 14 NA 0-1 0 17 NA 0 0 0 20 NA 0 0 0 21 NA 0 0 0 23 NA 0 0 0 27 NA 0-1 0 28 NA 0-1 0 34 NA 0 0 0 36 NA 0 0-1 39 NA 0 0-1 40 NA 0 0-1 46 NA 0-1 0 47 NA 0-1 0 49 NA 1 0-1 50 NA 0 0-1 58 NA 0 0-1 59 NA 0 0-1 61 NA 1-1-1 63 NA 0-1-1 4 NA 6 2.7849 5.2627 68 CL 0 0 0 77 CL 0-1 0 80 CL 0-1 0 113 CL 0 0-1 116 CL 0 0-1 125 CL 0-1-1 4 NA 12 3.9385 7.4426 1 NA 1 0 0 3 NA 0 0 0 7 NA 0 0 0 8 NA 0 0 0 13 NA 1-1 0 16 NA 0-1 0 19 NA 0 0 0 20 NA 0 0 0 32 NA 0-1 0 49 NA 1 0-1 52 NA 0 0-1 56 NA 0 0-1 4 NA 7 4.8236 9.1153 67 CL 0 0 0 73 CL 0-1 0 96 CL 0-1 0 97 CL 0 0-1 120 CL 0 0-1 126 CL 1-1-1 128 CL 0-1-1 4 NA 1 4.8318 9.1307 65 CL 0 0 0 4 NA 6 5.5698 10.5254 23 NA 0 0 0 29 NA 1-1 0 31 NA 0-1 0 53 NA 1 0-1 55 NA 0 0-1 61 NA 1-1-1 4 NA 24 6.2272 11.7678 71 CL 0 0 0 72 CL 0 0 0 74 CL 1-1 0 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0 1 12 NA -1 0 1 21 NA 0 0 1 22 NA 0 0 1 26 NA 0 0 1 28 NA -1 0 1 29 NA 0 0 1 32 NA -1 0 1 33 NA 0 1 0 34 NA 0 1 0 42 NA 0 0 0 43 NA 0 0 0 45 NA 0 0 0 47 NA 0 0 0 50 NA 0 1 0 52 NA -1 1 0 54 NA 0 0 0 55 NA 0 0 0 63 NA 0 0 0 64 NA -1 0 0 122 CL 24 6.8216 12.8910 66 CL 0 0 1 67 CL 0 0 1 75 CL 0 0 1 76 CL -1 0 1 78 CL 0 0 1 80 CL -1 0 1 85 CL -1 0 1 86 CL 0 0 1 89 CL -1 0 1 91 CL 0 0 0 94 CL 0 0 0 95 CL 0 0 0 97 CL -1 1 0 98 CL 0 1 0 102 CL 0 0 0 104 CL 0 0 0 105 CL -1 0 0 108 CL 0 0 0 113 CL -1 1 0 115 CL 0 0 0 117 CL -1 0 0 120 CL 0 0 0 127 CL 0 0 0 128 CL -1 0 0 123 CL 6 2.7849 5.2627 10 NA 0 0 1 11 NA 0 0 1 14 NA 0 0 1 59 NA 0 0 0 62 NA 0 0 0 63 NA 0 0 0 123 CL 12 3.9385 7.4426 71 CL 0 0 1 74 CL 0 0 1 75 CL 0 0 1 107 CL 0 0 0 108 CL 0 0 0 111 CL 0 0 0 119 CL 0 0 0 120 CL 0 0 0 122 CL 0 0 0 124 CL 0 0 0 126 CL 0 0 0 127 CL 0 0 0 123 CL 8 4.8236 9.1153 7 NA 0 0 1 13 NA 0 0 1 15 NA 0 0 1 26 NA 0 0 1 47 NA 0 0 0 50 NA 0 1 0 58 NA 0 0 0 60 NA 0 0 0 123 CL 6 5.5698 10.5254 70 CL 0 0 1 72 CL 0 0 1 78 CL 0 0 1 104 CL 0 0 0 110 CL 0 0 0 112 CL 0 0 0 123 CL 24 6.2272 11.7678 1 NA 0 1 1 2 NA 0 1 1 6 NA 0 0 1 8 NA 0 0 1 9 NA 0 0 1 12 NA 0 0 1 22 NA 0 0 1 23 NA 0 0 1 25 NA 0 0 1 27 NA 0 0 1 29 NA 0 0 1 30 NA 0 0 1 34 NA 0 1 0 35 NA 0 1 0 43 NA 0 0 0 44 NA 0 0 0 46 NA 0 0 0 48 NA 0 0 0 49 NA 0 1 0 51 NA 0 1 0 55 NA 0 0 0 56 NA 0 0 0 61 NA 0 0 0 64 NA 0 0 0 123 CL 24 6.8216 12.8910 67 CL 0 0 1 68 CL 0 0 1 73 CL -1 0 1 76 CL 0 0 1 77 CL -1 0 1 79 CL 0 0 1 86 CL 0 0 1 87 CL 0 0 1 90 CL 0 0 1 92 CL 0 0 0 95 CL 0 0 0 96 CL 0 0 0 98 CL 0 1 0 99 CL 0 1 0 101 CL 0 0 0 103 CL 0 0 0 105 CL 0 0 0 106 CL 0 0 0 114 CL 0 1 0 116 CL 0 0 0 117 CL 0 0 0 118 CL 0 0 0 125 CL -1 0 0 128 CL 0 0 0 124 CL 6 2.7849 5.2627 11 NA 0 0 1 12 NA 0 0 1 15 NA 0 0 1 60 NA 0 0 0 63 NA 0 0 0 64 NA 0 0 0 124 CL 12 3.9385 7.4426 72 CL 0 0 1 75 CL 0 0 1 76 CL 0 0 1 105 CL 0 0 0 108 CL 0 0 0 112 CL 0 0 0 117 CL 0 0 0 120 CL 0 0 0 121 CL 0 0 0 123 CL 0 0 0 127 CL 0 0 0 128 CL 0 0 0 124 CL 8 4.8236 9.1153 8 NA 0 0 1 14 NA 0 0 1 16 NA 0 0 1 27 NA 0 0 1 48 NA 0 0 0 51 NA 0 1 0 57 NA 1 0 0 59 NA 0 0 0 124 CL 6 5.5698 10.5254 69 CL 0 0 1 71 CL 0 0 1 79 CL 0 0 1 101 CL 0 0 0 109 CL 0 0 0 111 CL 0 0 0 124 CL 24 6.2272 11.7678 2 NA 0 1 1 3 NA 0 1 1 5 NA 1 0 1 7 NA 0 0 1 9 NA 1 0 1 10 NA 0 0 1 23 NA 0 0 1 24 NA 0 0 1 26 NA 0 0 1 28 NA 0 0 1 30 NA 0 0 1 31 NA 0 0 1 35 NA 0 1 0 36 NA 0 1 0 41 NA 1 0 0 44 NA 0 0 0 45 NA 1 0 0 47 NA 0 0 0 50 NA 0 1 0 52 NA 0 1 0 53 NA 1 0 0 56 NA 0 0 0 61 NA 1 0 0 62 NA 0 0 0 124 CL 23 6.8216 12.8910 68 CL 0 0 1 73 CL 0 0 1 74 CL 0 0 1 78 CL 0 0 1 80 CL 0 0 1 87 CL 0 0 1 88 CL 0 0 1 89 CL 0 0 0 91 CL 0 0 1 93 CL 0 0 0 96 CL 0 0 0 99 CL 0 1 0 100 CL 0 1 0 102 CL 1 0 0 104 CL 0 0 0 106 CL 1 0 0 107 CL 0 0 0 113 CL 0 0 0 115 CL 0 1 0 118 CL 1 0 0 119 CL 0 0 0 125 CL 0 0 0 126 CL 0 0 0 125 CL 6 2.7849 5.2627 4 NA 0 1 1 13 NA 1 0 1 16 NA 0 0 1 49 NA 1 1 0 52 NA 0 1 0 61 NA 1 0 0 125 CL 12 3.9385 7.4426 73 CL 0 0 1 77 CL 0 0 1 80 CL 0 0 1 97 CL 0 1 0 109 CL 0 0 0 110 CL 1 0 0 113 CL 0 1 0 116 CL 0 1 0 121 CL 0 0 0 122 CL 1 0 0 126 CL 1 0 0 128 CL 0 0 0 125 CL 8 4.8236 9.1153 1 NA 1 1 1 3 NA 0 1 1 9 NA 1 0 1 32 NA 0 0 1 33 NA 1 1 0 56 NA 0 1 0 62 NA 1 0 0 64 NA 0 0 0 125 CL 6 5.5698 10.5254 68 CL 0 1 1 74 CL 1 0 1 76 CL 0 0 1 98 CL 1 1 0 100 CL 0 1 0 106 CL 1 0 0 125 CL 24 6.2272 11.7678 7 NA 0 1 1 8 NA 0 1 1 10 NA 1 0 1 12 NA 0 0 1 14 NA 1 0 1 15 NA 0 0 1 19 NA 0 1 1 20 NA 0 1 1 25 NA 1 0 1 28 NA 0 0 1 29 NA 1 0 1 31 NA 0 0 1 34 NA 1 1 0 36 NA 0 1 0 37 NA 1 1 0 40 NA 0 1 0 45 NA 1 0 0 46 NA 1 0 0 50 NA 1 1 0 51 NA 0 1 0 53 NA 1 1 0 55 NA 0 1 0 57 NA 1 0 0 58 NA 1 0 0 125 CL 23 6.8216 12.8910 67 CL 0 1 1 69 CL 0 0 1 70 CL 1 0 1 78 CL 1 0 1 79 CL 0 0 1 81 CL 0 1 0 82 CL 1 1 0 89 CL 0 0 1 92 CL 0 0 1 94 CL 1 0 0 96 CL 0 0 1 101 CL 0 1 0 104 CL 0 1 0 105 CL 0 0 0 107 CL 1 0 0 111 CL 1 0 0 112 CL 0 0 0 114 CL 1 1 0 115 CL 0 1 0 118 CL 1 0 0 120 CL 0 1 0 123 CL 1 0 0 124 CL 0 0 0 126 CL 6 2.7849 5.2627 1 NA 0 1 1 13 NA 0 0 1 14 NA 0 0 1 49 NA 0 1 0 50 NA 0 1 0 62 NA 0 0 0 126 CL 12 3.9385 7.4426 74 CL 0 0 1 77 CL -1 0 1 78 CL 0 0 1 98 CL 0 1 0 110 CL 0 0 0 111 CL 0 0 0 113 CL -1 1 0 114 CL 0 1 0 122 CL 0 0 0 123 CL 0 0 0 125 CL -1 0 0 127 CL 0 0 0 126 CL 8 4.8236 9.1153 2 NA 0 1 1 4 NA -1 1 1 10 NA 0 0 1 29 NA 0 0 1 34 NA 0 1 0 53 NA 0 1 0 61 NA 0 0 0 63 NA 0 0 0 126 CL 5 5.5698 10.5254 73 CL -1 0 1 75 CL 0 0 1 97 CL -1 1 0 99 CL 0 1 0 107 CL 0 0 0 126 CL 1 5.5698 10.5255 65 CL -1 1 1 126 CL 24 6.2272 11.7678 5 NA 0 1 1 8 NA -1 1 1 9 NA 0 0 1 11 NA 0 0 1 15 NA 0 0 1 16 NA -1 0 1 17 NA 0 1 1 20 NA -1 1 1 25 NA 0 0 1 26 NA 0 0 1 30 NA 0 0 1 32 NA -1 0 1 33 NA 0 1 0 35 NA 0 1 0 37 NA 0 1 0 38 NA 0 1 0 46 NA 0 0 0 47 NA 0 0 0 51 NA 0 1 0 52 NA -1 1 0 54 NA 0 1 0 56 NA -1 1 0 58 NA 0 0 0 59 NA 0 0 0 127 CL 6 2.7849 5.2627 2 NA 0 1 1 14 NA 0 0 1 15 NA 0 0 1 50 NA 0 1 0 51 NA 0 1 0 63 NA 0 0 0 127 CL 12 3.9385 7.4426 75 CL 0 0 1 78 CL 0 0 1 79 CL 0 0 1 99 CL 0 1 0 111 CL 0 0 0 112 CL 0 0 0 114 CL 0 1 0 115 CL 0 1 0 123 CL 0 0 0 124 CL 0 0 0 126 CL 0 0 0 128 CL 0 0 0 127 CL 8 4.8236 9.1153 1 NA 0 1 1 3 NA 0 1 1 11 NA 0 0 1 30 NA 0 0 1 35 NA 0 1 0 54 NA 0 1 0 62 NA 0 0 0 64 NA 0 0 0 127 CL 6 5.5698 10.5254 66 CL 0 1 1 74 CL 0 0 1 76 CL 0 0 1 98 CL 0 1 0 100 CL 0 1 0 108 CL 0 0 0 127 CL 24 6.2272 11.7678 5 NA 0 1 1 6 NA 0 1 1 10 NA 0 0 1 12 NA 0 0 1 13 NA 0 0 1 16 NA 0 0 1 17 NA 0 1 1 18 NA 0 1 1 26 NA 0 0 1 27 NA 0 0 1 29 NA 0 0 1 31 NA 0 0 1 34 NA 0 1 0 36 NA 0 1 0 38 NA 0 1 0 39 NA 0 1 0 47 NA 0 0 0 48 NA 0 0 0 49 NA 0 1 0 52 NA 0 1 0 53 NA 0 1 0 55 NA 0 1 0 59 NA 0 0 0 60 NA 0 0 0 127 CL 1 6.8158 12.8801 65 CL -1 1 1 128 CL 6 2.7849 5.2627 3 NA 0 1 1 15 NA 0 0 1 16 NA 0 0 1 51 NA 0 1 0 52 NA 0 1 0 64 NA 0 0 0 128 CL 12 3.9385 7.4426 76 CL 0 0 1 79 CL 0 0 1 80 CL 0 0 1 100 CL 0 1 0 109 CL 0 0 0 112 CL 0 0 0 115 CL 0 1 0 116 CL 0 1 0 121 CL 0 0 0 124 CL 0 0 0 125 CL 0 0 0 127 CL 0 0 0 128 CL 8 4.8236 9.1153 2 NA 0 1 1 4 NA 0 1 1 12 NA 0 0 1 31 NA 0 0 1 36 NA 0 1 0 55 NA 0 1 0 61 NA 1 0 0 63 NA 0 0 0 128 CL 6 5.5698 10.5254 67 CL 0 1 1 73 CL 0 0 1 75 CL 0 0 1 97 CL 0 1 0 99 CL 0 1 0 105 CL 0 0 0 128 CL 24 6.2272 11.7678 6 NA 0 1 1 7 NA 0 1 1 9 NA 1 0 1 11 NA 0 0 1 13 NA 1 0 1 14 NA 0 0 1 18 NA 0 1 1 19 NA 0 1 1 27 NA 0 0 1 28 NA 0 0 1 30 NA 0 0 1 32 NA 0 0 1 33 NA 1 1 0 35 NA 0 1 0 39 NA 0 1 0 40 NA 0 1 0 45 NA 1 0 0 48 NA 0 0 0 49 NA 1 1 0 50 NA 0 1 0 54 NA 0 1 0 56 NA 0 1 0 57 NA 1 0 0 60 NA 0 0 0 128 CL 24 6.8216 12.8910 66 CL 0 1 1 68 CL 0 1 1 69 CL 0 0 1 72 CL 0 0 1 77 CL 0 0 1 78 CL 0 0 1 81 CL 0 1 0 84 CL 0 1 0 91 CL 0 0 1 92 CL 0 0 1 93 CL 0 0 0 95 CL 0 0 1 103 CL 0 1 0 104 CL 0 1 0 106 CL 1 0 0 108 CL 0 0 0 110 CL 1 0 0 111 CL 0 0 0 113 CL 0 1 0 114 CL 0 1 0 117 CL 0 0 0 119 CL 0 1 0 122 CL 1 0 0 123 CL 0 0 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 381 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 1.21 TCPU 0.48 INFORMATION **** MPP **** block size = 96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 1.33 TCPU 0.61 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 6478560 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 11 NA 11.0000 0.0000 1.91000000 65 17 CL 17.0000 0.0000 0.99000000 SIZE OF GRID= 2591028 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2_MTELAPSE 16.87 TCPU 16.13 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 16.94 TCPU 16.20 EEEEEEEEEE INT_CALC TERMINATION DATE 10 06 2018 TIME 14:30:35.2 ******************************************************************************* Created by Phonopy CRYSTAL interface CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 2;G SPACE 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 17.38 TCPU 16.63 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 11.0 SYMMETRY SPECIES S P N. ELECTRONS 11.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 4 2 NUMBER OF CLOSED SHELLS 2 1 OPEN SHELL OCCUPATION 1 0 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 11.0 8 -1.617022420E+02 1.616850159E+02 -2.000106541E+00 3.5E-06 NUCLEAR CHARGE 17.0 SYMMETRY SPECIES S P N. ELECTRONS 17.0 NUMBER OF PRIMITIVE GTOS 10 7 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 3 1 OPEN SHELL OCCUPATION 0 5 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 17.0 9 -4.593143321E+02 4.592599506E+02 -2.000118411E+00 1.9E-06 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 11.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 17.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 17.40 TCPU 16.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 43.40 TCPU 42.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 46.75 TCPU 45.96 NUMERICALLY INTEGRATED DENSITY 1792.0011762185 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 50.11 TCPU 49.31 CYC 0 ETOT(AU) -3.980238351293E+04 DETOT -3.98E+04 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 50.30 TCPU 49.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 50.30 TCPU 49.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 50.30 TCPU 49.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 50.61 TCPU 49.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 51.04 TCPU 50.24 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.5806127E+01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.3755642E+00 AU DIRECT ENERGY BAND GAP: 392.6758 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 51.04 TCPU 50.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 51.10 TCPU 50.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 51.13 TCPU 50.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 51.13 TCPU 50.33 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.2389182 10.2389183 10.2389194 10.2389206 10.2391532 10.2389217 10.2389172 10.2386842 10.2389202 10.2389194 10.2389186 10.2389194 10.2389180 10.2389209 10.2389195 10.2389194 10.2391532 10.2389217 10.2389172 10.2386842 10.2389183 10.2389194 10.2389206 10.2389182 10.2389195 10.2389194 10.2389180 10.2389209 10.2389194 10.2389203 10.2389194 10.2389186 10.2389202 10.2389194 10.2389186 10.2389194 10.2389195 10.2389194 10.2389180 10.2389209 10.2389194 10.2389194 10.2389194 10.2389194 10.2389188 10.2389197 10.2389192 10.2389200 10.2389180 10.2389209 10.2389195 10.2389194 10.2389194 10.2389203 10.2389194 10.2389186 10.2389188 10.2389197 10.2389192 10.2389200 10.2389194 10.2389194 10.2389194 10.2389194 17.7610839 17.7611773 17.7610806 17.7609856 17.7611286 17.7610808 17.7610804 17.7610327 17.7610806 17.7610806 17.7610806 17.7610806 17.7610327 17.7611286 17.7610808 17.7610804 17.7611286 17.7610808 17.7610804 17.7610327 17.7610807 17.7610806 17.7610804 17.7610806 17.7610806 17.7610806 17.7610806 17.7610806 17.7610803 17.7610763 17.7610806 17.7610847 17.7610806 17.7610806 17.7610806 17.7610806 17.7610806 17.7610806 17.7610806 17.7610806 17.7610806 17.7610806 17.7610806 17.7610805 17.7610806 17.7610806 17.7610806 17.7610806 17.7610327 17.7611286 17.7610808 17.7610804 17.7610803 17.7610763 17.7610806 17.7610847 17.7610806 17.7610806 17.7610806 17.7610806 17.7610804 17.7610806 17.7610807 17.7610806 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 51.15 TCPU 50.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 78.53 TCPU 77.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 81.94 TCPU 81.10 NUMERICALLY INTEGRATED DENSITY 1792.0013068002 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 85.65 TCPU 84.80 CYC 1 ETOT(AU) -3.981952143963E+04 DETOT -1.71E+01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 85.85 TCPU 85.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 86.32 TCPU 85.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 86.32 TCPU 85.48 DIIS TEST: 0.13317E+01 AT SCF CYCLE 1 - MIX 80 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 86.52 TCPU 85.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 86.92 TCPU 86.07 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -3.0950570E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.4871324E-02 AU DIRECT ENERGY BAND GAP: 8.0174 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 86.92 TCPU 86.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 86.98 TCPU 86.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 87.01 TCPU 86.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 87.01 TCPU 86.16 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.2664815 10.2664692 10.2664823 10.2664954 10.2666522 10.2664861 10.2664785 10.2663106 10.2664817 10.2664823 10.2664828 10.2664824 10.2664780 10.2664867 10.2664827 10.2664820 10.2666522 10.2664861 10.2664785 10.2663106 10.2664692 10.2664823 10.2664954 10.2664815 10.2664827 10.2664820 10.2664780 10.2664867 10.2664823 10.2664817 10.2664823 10.2664828 10.2664817 10.2664823 10.2664828 10.2664824 10.2664827 10.2664820 10.2664780 10.2664867 10.2664823 10.2664811 10.2664823 10.2664835 10.2664774 10.2664832 10.2664814 10.2664872 10.2664780 10.2664867 10.2664827 10.2664820 10.2664823 10.2664817 10.2664823 10.2664828 10.2664774 10.2664832 10.2664814 10.2664872 10.2664811 10.2664823 10.2664835 10.2664823 17.7335217 17.7335985 17.7335178 17.7334384 17.7335577 17.7335176 17.7335177 17.7334778 17.7335177 17.7335177 17.7335177 17.7335177 17.7334778 17.7335577 17.7335176 17.7335177 17.7335577 17.7335176 17.7335177 17.7334778 17.7335177 17.7335177 17.7335176 17.7335177 17.7335178 17.7335176 17.7335177 17.7335177 17.7335174 17.7335116 17.7335177 17.7335237 17.7335177 17.7335177 17.7335177 17.7335177 17.7335178 17.7335176 17.7335177 17.7335177 17.7335177 17.7335177 17.7335177 17.7335176 17.7335176 17.7335177 17.7335177 17.7335178 17.7334778 17.7335577 17.7335176 17.7335177 17.7335174 17.7335116 17.7335177 17.7335237 17.7335176 17.7335177 17.7335177 17.7335178 17.7335176 17.7335177 17.7335177 17.7335177 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 87.03 TCPU 86.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 114.43 TCPU 113.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 118.00 TCPU 117.11 NUMERICALLY INTEGRATED DENSITY 1792.0012678626 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 121.80 TCPU 120.90 CYC 2 ETOT(AU) -3.982010621144E+04 DETOT -5.85E-01 tst 1.83E-04 PX 4.14E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 121.98 TCPU 121.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 122.48 TCPU 121.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 122.48 TCPU 121.58 DIIS TEST: 0.58890E+00 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 1.661 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 122.67 TCPU 121.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 123.08 TCPU 122.17 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8580497E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 1.9106977E-02 AU DIRECT ENERGY BAND GAP: 8.2971 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 123.08 TCPU 122.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 123.14 TCPU 122.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 123.16 TCPU 122.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 123.16 TCPU 122.26 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3169427 10.3169112 10.3169422 10.3169732 10.3169005 10.3169480 10.3169361 10.3169821 10.3169425 10.3169423 10.3169420 10.3169424 10.3169362 10.3169484 10.3169453 10.3169392 10.3169005 10.3169480 10.3169361 10.3169821 10.3169112 10.3169422 10.3169732 10.3169427 10.3169453 10.3169392 10.3169362 10.3169484 10.3169424 10.3169425 10.3169423 10.3169420 10.3169425 10.3169423 10.3169420 10.3169424 10.3169453 10.3169392 10.3169362 10.3169484 10.3169423 10.3169411 10.3169422 10.3169434 10.3169364 10.3169435 10.3169410 10.3169481 10.3169362 10.3169484 10.3169453 10.3169392 10.3169424 10.3169425 10.3169423 10.3169420 10.3169364 10.3169435 10.3169410 10.3169481 10.3169411 10.3169423 10.3169434 10.3169423 17.6830619 17.6830804 17.6830582 17.6830360 17.6830684 17.6830578 17.6830576 17.6830468 17.6830577 17.6830577 17.6830577 17.6830577 17.6830468 17.6830684 17.6830578 17.6830576 17.6830684 17.6830578 17.6830576 17.6830468 17.6830582 17.6830577 17.6830572 17.6830577 17.6830581 17.6830574 17.6830576 17.6830578 17.6830575 17.6830522 17.6830577 17.6830631 17.6830577 17.6830577 17.6830577 17.6830577 17.6830581 17.6830574 17.6830576 17.6830578 17.6830577 17.6830575 17.6830577 17.6830579 17.6830574 17.6830576 17.6830578 17.6830581 17.6830468 17.6830684 17.6830578 17.6830576 17.6830575 17.6830522 17.6830577 17.6830631 17.6830574 17.6830576 17.6830578 17.6830581 17.6830572 17.6830577 17.6830582 17.6830577 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 123.18 TCPU 122.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 150.71 TCPU 149.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 154.49 TCPU 153.54 NUMERICALLY INTEGRATED DENSITY 1792.0011935583 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 158.29 TCPU 157.33 CYC 3 ETOT(AU) -3.982055309836E+04 DETOT -4.47E-01 tst 7.44E-04 PX 7.40E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 158.49 TCPU 157.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 159.00 TCPU 158.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 159.00 TCPU 158.05 DIIS TEST: 0.56993E-03 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 2.492 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 159.19 TCPU 158.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 159.58 TCPU 158.63 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8442032E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0031840E-02 AU DIRECT ENERGY BAND GAP: 8.2846 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 159.58 TCPU 158.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 159.64 TCPU 158.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 159.67 TCPU 158.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 159.67 TCPU 158.71 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3180074 10.3179704 10.3180070 10.3180434 10.3179539 10.3180125 10.3180011 10.3180579 10.3180047 10.3180070 10.3180092 10.3180071 10.3179987 10.3180153 10.3180081 10.3180059 10.3179539 10.3180125 10.3180011 10.3180579 10.3179704 10.3180070 10.3180434 10.3180074 10.3180081 10.3180059 10.3179987 10.3180153 10.3180071 10.3180047 10.3180070 10.3180093 10.3180047 10.3180070 10.3180092 10.3180071 10.3180081 10.3180059 10.3179987 10.3180153 10.3180070 10.3180039 10.3180070 10.3180102 10.3179964 10.3180087 10.3180053 10.3180176 10.3179987 10.3180153 10.3180081 10.3180059 10.3180071 10.3180047 10.3180070 10.3180093 10.3179964 10.3180087 10.3180053 10.3180176 10.3180039 10.3180070 10.3180101 10.3180070 17.6819978 17.6820227 17.6819935 17.6819642 17.6820072 17.6819924 17.6819936 17.6819786 17.6819930 17.6819930 17.6819930 17.6819930 17.6819786 17.6820072 17.6819924 17.6819936 17.6820072 17.6819924 17.6819936 17.6819786 17.6819932 17.6819930 17.6819928 17.6819930 17.6819938 17.6819922 17.6819927 17.6819933 17.6819927 17.6819852 17.6819930 17.6820006 17.6819930 17.6819930 17.6819930 17.6819930 17.6819938 17.6819922 17.6819927 17.6819933 17.6819930 17.6819924 17.6819930 17.6819935 17.6819922 17.6819927 17.6819933 17.6819938 17.6819786 17.6820072 17.6819924 17.6819936 17.6819927 17.6819852 17.6819930 17.6820006 17.6819922 17.6819927 17.6819933 17.6819938 17.6819928 17.6819930 17.6819932 17.6819930 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 159.68 TCPU 158.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 187.16 TCPU 186.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 191.04 TCPU 190.04 NUMERICALLY INTEGRATED DENSITY 1792.0011910125 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 194.84 TCPU 193.83 CYC 4 ETOT(AU) -3.982055356288E+04 DETOT -4.65E-04 tst 6.28E-07 PX 3.14E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 195.05 TCPU 194.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 195.52 TCPU 194.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 195.52 TCPU 194.51 DIIS TEST: 0.96213E-05 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 3.322 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 195.73 TCPU 194.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 196.12 TCPU 195.11 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8447586E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0016613E-02 AU DIRECT ENERGY BAND GAP: 8.2857 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 196.12 TCPU 195.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 196.17 TCPU 195.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 196.20 TCPU 195.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 196.20 TCPU 195.19 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3178961 10.3178642 10.3178956 10.3179270 10.3178517 10.3179018 10.3178892 10.3179376 10.3178955 10.3178957 10.3178958 10.3178958 10.3178889 10.3179025 10.3178981 10.3178933 10.3178517 10.3179018 10.3178892 10.3179376 10.3178642 10.3178957 10.3179270 10.3178961 10.3178981 10.3178933 10.3178889 10.3179025 10.3178958 10.3178955 10.3178957 10.3178958 10.3178955 10.3178957 10.3178958 10.3178958 10.3178981 10.3178933 10.3178889 10.3179025 10.3178957 10.3178941 10.3178957 10.3178973 10.3178887 10.3178971 10.3178942 10.3179026 10.3178889 10.3179025 10.3178981 10.3178933 10.3178958 10.3178955 10.3178957 10.3178958 10.3178887 10.3178971 10.3178942 10.3179026 10.3178941 10.3178957 10.3178973 10.3178957 17.6821087 17.6821325 17.6821048 17.6820771 17.6821177 17.6821043 17.6821043 17.6820907 17.6821043 17.6821043 17.6821043 17.6821043 17.6820907 17.6821177 17.6821043 17.6821043 17.6821177 17.6821043 17.6821043 17.6820907 17.6821048 17.6821043 17.6821038 17.6821043 17.6821048 17.6821039 17.6821042 17.6821044 17.6821041 17.6820985 17.6821043 17.6821100 17.6821043 17.6821043 17.6821043 17.6821043 17.6821048 17.6821039 17.6821042 17.6821044 17.6821043 17.6821041 17.6821043 17.6821045 17.6821039 17.6821042 17.6821044 17.6821048 17.6820907 17.6821177 17.6821043 17.6821043 17.6821041 17.6820985 17.6821043 17.6821100 17.6821039 17.6821042 17.6821044 17.6821048 17.6821038 17.6821043 17.6821048 17.6821043 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 196.22 TCPU 195.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 223.57 TCPU 222.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 227.57 TCPU 226.51 NUMERICALLY INTEGRATED DENSITY 1792.0011911410 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 231.39 TCPU 230.31 CYC 5 ETOT(AU) -3.982055357198E+04 DETOT -9.10E-06 tst 8.68E-09 PX 3.22E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 231.58 TCPU 230.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 232.10 TCPU 231.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 232.10 TCPU 231.03 DIIS TEST: 0.15344E-06 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 4.153 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 232.29 TCPU 231.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 232.67 TCPU 231.59 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8445682E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0041199E-02 AU DIRECT ENERGY BAND GAP: 8.2858 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 232.67 TCPU 231.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 232.72 TCPU 231.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 232.75 TCPU 231.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 232.75 TCPU 231.68 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3178798 10.3178449 10.3178793 10.3179138 10.3178298 10.3178849 10.3178735 10.3179268 10.3178777 10.3178794 10.3178810 10.3178795 10.3178717 10.3178871 10.3178809 10.3178778 10.3178298 10.3178849 10.3178735 10.3179268 10.3178449 10.3178794 10.3179137 10.3178798 10.3178809 10.3178778 10.3178717 10.3178871 10.3178795 10.3178777 10.3178794 10.3178810 10.3178777 10.3178794 10.3178810 10.3178795 10.3178809 10.3178778 10.3178717 10.3178871 10.3178794 10.3178767 10.3178794 10.3178820 10.3178701 10.3178809 10.3178779 10.3178887 10.3178717 10.3178871 10.3178809 10.3178778 10.3178795 10.3178777 10.3178794 10.3178810 10.3178701 10.3178809 10.3178779 10.3178887 10.3178767 10.3178794 10.3178820 10.3178794 17.6821252 17.6821490 17.6821211 17.6820932 17.6821341 17.6821201 17.6821211 17.6821069 17.6821206 17.6821206 17.6821206 17.6821206 17.6821069 17.6821341 17.6821201 17.6821211 17.6821341 17.6821201 17.6821211 17.6821069 17.6821209 17.6821206 17.6821203 17.6821207 17.6821214 17.6821199 17.6821204 17.6821209 17.6821204 17.6821133 17.6821206 17.6821277 17.6821206 17.6821206 17.6821206 17.6821206 17.6821214 17.6821199 17.6821204 17.6821209 17.6821206 17.6821201 17.6821206 17.6821211 17.6821199 17.6821204 17.6821209 17.6821214 17.6821069 17.6821341 17.6821201 17.6821211 17.6821204 17.6821133 17.6821206 17.6821277 17.6821199 17.6821204 17.6821209 17.6821214 17.6821203 17.6821207 17.6821209 17.6821206 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 232.77 TCPU 231.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 260.09 TCPU 258.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 263.94 TCPU 262.81 NUMERICALLY INTEGRATED DENSITY 1792.0011911315 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 267.77 TCPU 266.63 CYC 6 ETOT(AU) -3.982055357203E+04 DETOT -5.86E-08 tst 1.32E-10 PX 5.37E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 267.96 TCPU 266.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 268.47 TCPU 267.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 268.47 TCPU 267.32 DIIS TEST: 0.86690E-09 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 4.983 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 268.66 TCPU 267.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 269.04 TCPU 267.90 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8445710E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0041929E-02 AU DIRECT ENERGY BAND GAP: 8.2858 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 269.04 TCPU 267.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 269.10 TCPU 267.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 269.13 TCPU 267.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 269.13 TCPU 267.98 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3178775 10.3178445 10.3178770 10.3179095 10.3178309 10.3178830 10.3178707 10.3179211 10.3178764 10.3178771 10.3178776 10.3178772 10.3178700 10.3178841 10.3178792 10.3178749 10.3178309 10.3178830 10.3178707 10.3179211 10.3178445 10.3178770 10.3179094 10.3178775 10.3178792 10.3178749 10.3178700 10.3178841 10.3178771 10.3178764 10.3178770 10.3178776 10.3178764 10.3178771 10.3178776 10.3178772 10.3178792 10.3178749 10.3178700 10.3178841 10.3178770 10.3178752 10.3178770 10.3178789 10.3178694 10.3178786 10.3178755 10.3178847 10.3178700 10.3178841 10.3178792 10.3178749 10.3178771 10.3178764 10.3178770 10.3178776 10.3178694 10.3178786 10.3178755 10.3178847 10.3178752 10.3178770 10.3178789 10.3178770 17.6821274 17.6821516 17.6821234 17.6820954 17.6821366 17.6821229 17.6821230 17.6821091 17.6821230 17.6821229 17.6821230 17.6821229 17.6821091 17.6821366 17.6821229 17.6821230 17.6821366 17.6821229 17.6821230 17.6821091 17.6821234 17.6821230 17.6821225 17.6821230 17.6821235 17.6821225 17.6821228 17.6821231 17.6821227 17.6821167 17.6821229 17.6821290 17.6821230 17.6821229 17.6821230 17.6821229 17.6821235 17.6821225 17.6821228 17.6821231 17.6821230 17.6821227 17.6821230 17.6821232 17.6821225 17.6821228 17.6821231 17.6821235 17.6821091 17.6821366 17.6821229 17.6821230 17.6821227 17.6821167 17.6821229 17.6821290 17.6821225 17.6821228 17.6821231 17.6821235 17.6821225 17.6821230 17.6821234 17.6821230 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 269.15 TCPU 268.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 296.48 TCPU 295.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 300.37 TCPU 299.16 NUMERICALLY INTEGRATED DENSITY 1792.0011911332 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 304.29 TCPU 303.07 CYC 7 ETOT(AU) -3.982055357205E+04 DETOT -1.28E-08 tst 5.75E-13 PX 3.53E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 304.49 TCPU 303.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 305.05 TCPU 303.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 305.05 TCPU 303.82 DIIS TEST: 0.25946E-09 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 5.814 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 305.22 TCPU 303.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 305.64 TCPU 304.42 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8445713E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0042060E-02 AU DIRECT ENERGY BAND GAP: 8.2858 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 305.65 TCPU 304.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 305.70 TCPU 304.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 305.73 TCPU 304.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 305.73 TCPU 304.50 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3178770 10.3178433 10.3178766 10.3179098 10.3178291 10.3178824 10.3178705 10.3179220 10.3178755 10.3178766 10.3178776 10.3178767 10.3178693 10.3178840 10.3178785 10.3178747 10.3178291 10.3178824 10.3178705 10.3179220 10.3178433 10.3178766 10.3179098 10.3178771 10.3178785 10.3178747 10.3178693 10.3178840 10.3178767 10.3178755 10.3178766 10.3178776 10.3178755 10.3178766 10.3178776 10.3178767 10.3178785 10.3178747 10.3178693 10.3178840 10.3178766 10.3178744 10.3178766 10.3178788 10.3178682 10.3178781 10.3178751 10.3178850 10.3178693 10.3178840 10.3178785 10.3178747 10.3178767 10.3178755 10.3178766 10.3178776 10.3178682 10.3178781 10.3178751 10.3178850 10.3178744 10.3178766 10.3178788 10.3178766 17.6821279 17.6821518 17.6821239 17.6820960 17.6821369 17.6821231 17.6821236 17.6821096 17.6821234 17.6821234 17.6821234 17.6821234 17.6821096 17.6821369 17.6821231 17.6821236 17.6821369 17.6821231 17.6821236 17.6821096 17.6821237 17.6821234 17.6821230 17.6821234 17.6821240 17.6821228 17.6821232 17.6821236 17.6821231 17.6821167 17.6821234 17.6821299 17.6821234 17.6821234 17.6821234 17.6821234 17.6821240 17.6821228 17.6821232 17.6821236 17.6821234 17.6821230 17.6821234 17.6821238 17.6821228 17.6821232 17.6821236 17.6821240 17.6821096 17.6821369 17.6821231 17.6821236 17.6821231 17.6821167 17.6821234 17.6821299 17.6821228 17.6821232 17.6821236 17.6821240 17.6821230 17.6821234 17.6821237 17.6821234 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 305.75 TCPU 304.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 333.15 TCPU 331.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 337.08 TCPU 335.79 NUMERICALLY INTEGRATED DENSITY 1792.0011911335 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 340.88 TCPU 339.59 CYC 8 ETOT(AU) -3.982055357205E+04 DETOT -2.23E-09 tst 5.07E-14 PX 1.08E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 341.08 TCPU 339.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 341.61 TCPU 340.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 341.61 TCPU 340.31 DIIS TEST: 0.29469E-12 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 6.645 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 341.79 TCPU 340.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 342.19 TCPU 340.89 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8445712E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0042075E-02 AU DIRECT ENERGY BAND GAP: 8.2858 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 342.19 TCPU 340.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 342.25 TCPU 340.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 342.27 TCPU 340.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 342.27 TCPU 340.97 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3178770 10.3178433 10.3178766 10.3179098 10.3178291 10.3178824 10.3178704 10.3179220 10.3178755 10.3178766 10.3178776 10.3178767 10.3178693 10.3178839 10.3178785 10.3178747 10.3178291 10.3178824 10.3178704 10.3179220 10.3178432 10.3178766 10.3179098 10.3178770 10.3178785 10.3178747 10.3178693 10.3178839 10.3178767 10.3178755 10.3178766 10.3178776 10.3178755 10.3178766 10.3178776 10.3178767 10.3178785 10.3178747 10.3178693 10.3178839 10.3178766 10.3178744 10.3178766 10.3178788 10.3178682 10.3178781 10.3178751 10.3178849 10.3178693 10.3178840 10.3178785 10.3178747 10.3178767 10.3178755 10.3178766 10.3178776 10.3178682 10.3178781 10.3178751 10.3178849 10.3178744 10.3178766 10.3178788 10.3178766 17.6821279 17.6821519 17.6821239 17.6820959 17.6821369 17.6821232 17.6821236 17.6821096 17.6821234 17.6821234 17.6821234 17.6821234 17.6821096 17.6821369 17.6821232 17.6821236 17.6821369 17.6821232 17.6821236 17.6821096 17.6821238 17.6821234 17.6821230 17.6821234 17.6821240 17.6821228 17.6821232 17.6821236 17.6821231 17.6821167 17.6821234 17.6821299 17.6821234 17.6821234 17.6821234 17.6821234 17.6821240 17.6821228 17.6821232 17.6821236 17.6821234 17.6821230 17.6821234 17.6821238 17.6821228 17.6821232 17.6821236 17.6821240 17.6821096 17.6821369 17.6821232 17.6821236 17.6821231 17.6821167 17.6821234 17.6821299 17.6821228 17.6821232 17.6821236 17.6821240 17.6821230 17.6821234 17.6821238 17.6821234 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 342.29 TCPU 340.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 369.60 TCPU 368.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 373.49 TCPU 372.12 NUMERICALLY INTEGRATED DENSITY 1792.0011911335 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 377.34 TCPU 375.97 CYC 9 ETOT(AU) -3.982055357205E+04 DETOT 5.09E-11 tst 9.32E-17 PX 1.01E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 377.55 TCPU 376.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 378.12 TCPU 376.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 378.12 TCPU 376.75 DIIS TEST: 0.43931E-13 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 7.475 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 378.30 TCPU 376.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 378.69 TCPU 377.31 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -2.8445711E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG 2.0042081E-02 AU DIRECT ENERGY BAND GAP: 8.2858 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 378.69 TCPU 377.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 378.75 TCPU 377.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 378.78 TCPU 377.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 378.78 TCPU 377.40 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 10.3178770 10.3178433 10.3178766 10.3179098 10.3178291 10.3178823 10.3178704 10.3179220 10.3178755 10.3178766 10.3178776 10.3178767 10.3178693 10.3178839 10.3178785 10.3178747 10.3178291 10.3178823 10.3178704 10.3179220 10.3178432 10.3178766 10.3179098 10.3178770 10.3178785 10.3178747 10.3178693 10.3178839 10.3178767 10.3178755 10.3178766 10.3178776 10.3178755 10.3178766 10.3178776 10.3178767 10.3178785 10.3178747 10.3178693 10.3178839 10.3178766 10.3178744 10.3178766 10.3178788 10.3178682 10.3178781 10.3178751 10.3178849 10.3178693 10.3178839 10.3178785 10.3178747 10.3178767 10.3178755 10.3178766 10.3178776 10.3178682 10.3178781 10.3178751 10.3178849 10.3178744 10.3178766 10.3178788 10.3178766 17.6821279 17.6821519 17.6821239 17.6820960 17.6821369 17.6821232 17.6821236 17.6821096 17.6821234 17.6821234 17.6821234 17.6821234 17.6821096 17.6821369 17.6821232 17.6821236 17.6821369 17.6821232 17.6821236 17.6821096 17.6821238 17.6821234 17.6821230 17.6821234 17.6821240 17.6821228 17.6821232 17.6821236 17.6821232 17.6821167 17.6821234 17.6821299 17.6821234 17.6821234 17.6821234 17.6821234 17.6821240 17.6821228 17.6821232 17.6821236 17.6821234 17.6821230 17.6821234 17.6821238 17.6821228 17.6821232 17.6821236 17.6821240 17.6821096 17.6821369 17.6821232 17.6821236 17.6821232 17.6821167 17.6821234 17.6821299 17.6821228 17.6821232 17.6821236 17.6821240 17.6821230 17.6821234 17.6821238 17.6821234 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 378.79 TCPU 377.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 406.10 TCPU 404.67 +++ ENERGIES IN A.U. +++ ::: EXT EL-POLE -3.4236318435981E+04 ::: EXT EL-SPHEROPOLE 2.6628036577000E+02 ::: BIELET ZONE E-E 4.5100994062812E+04 ::: TOTAL E-E 1.1130955992600E+04 ::: TOTAL E-N + N-E -8.1629735842812E+04 ::: TOTAL N-N -6.9541363907276E+03 ::: KINETIC ENERGY 3.9688732021911E+04 ::: PSEUDO TOTAL ENERGY -3.7764184219028E+04 ::: VIRIAL COEFFICIENT 1.0248479708226E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 410.03 TCPU 408.60 NUMERICALLY INTEGRATED DENSITY 1792.0011911335 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 413.86 TCPU 412.42 CYC 10 ETOT(AU) -3.982055357205E+04 DETOT 1.31E-10 tst 8.93E-18 PX 1.01E-07 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -3.9820553572049E+04 CYCLES 10 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR TOTAL ENERGY(DFT)(AU)( 10) -3.9820553572049E+04 DE 1.3E-10 tester 8.9E-18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 413.89 TCPU 412.44 ******************************************************************************* * FORCE CALCULATION * ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 487.21 TCPU 485.63 INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 25914240 INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 4672000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 581.85 TCPU 580.10 CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL) ATOM X Y Z 1 11 2.121613351669E-07 3.714108119784E-05 3.714108263719E-05 2 11 1.822869979673E-05 -8.745996487480E-06 -8.745979042324E-06 3 11 2.753688521651E-08 -6.127053766415E-06 -6.127035040484E-06 4 11 -1.826231079427E-05 -9.005402999973E-06 -9.005413722951E-06 5 11 4.007093428253E-10 3.691555758291E-05 1.198936927760E-04 6 11 8.986378308151E-11 -3.495696972500E-06 -1.719049186743E-05 7 11 -5.784627221672E-10 -1.716137918118E-05 -3.513228733043E-06 8 11 -2.042355833010E-10 1.144220388660E-04 3.727229747140E-05 9 11 -4.124812137574E-06 1.856139346224E-06 -8.269223269229E-06 10 11 -5.049677689883E-09 -3.208848458905E-06 -3.224133706556E-06 11 11 4.103785727738E-06 -8.257153941691E-06 1.812632887899E-06 12 11 4.463940705968E-08 9.427352870794E-06 9.446311424632E-06 13 11 -8.917190817794E-06 1.852070661501E-06 6.589392467227E-07 14 11 8.913696545050E-06 6.570831159181E-07 1.834315873861E-06 15 11 3.997510376541E-06 -2.144282147634E-06 2.573454072063E-08 16 11 -3.982387363194E-06 3.632442568957E-08 -2.141231603006E-06 17 11 3.965734937338E-10 1.198936557933E-04 3.691556633626E-05 18 11 1.276728722743E-10 -1.719046550661E-05 -3.495718535362E-06 19 11 -5.571054728648E-11 -3.513114448572E-06 -1.716180820584E-05 20 11 -2.209499985231E-10 3.727223924270E-05 1.144218222179E-04 21 11 -1.822902095676E-05 -8.745202378965E-06 -8.745186450623E-06 22 11 -2.751271727108E-08 -6.127192677864E-06 -6.127133414175E-06 23 11 1.826221495765E-05 -9.004762478587E-06 -9.004780170407E-06 24 11 -2.076769871351E-07 3.713718783228E-05 3.713713735301E-05 25 11 -3.997795296105E-06 2.554166411706E-08 -2.144174852140E-06 26 11 3.982291504385E-06 -2.141259462180E-06 3.648488372532E-08 27 11 8.916864957216E-06 6.596138992232E-07 1.852422913506E-06 28 11 -8.913847085951E-06 1.834469177842E-06 6.570965783159E-07 29 11 -4.482272408790E-08 9.446824406942E-06 9.427142764515E-06 30 11 4.124802859939E-06 -8.269231852385E-06 1.855790048189E-06 31 11 5.082421816738E-09 -3.223939912811E-06 -3.209072892307E-06 32 11 -4.103810227529E-06 1.812469312523E-06 -8.257390731081E-06 33 11 -4.124875471800E-06 -8.269272741870E-06 1.855947648566E-06 34 11 -5.213647916169E-09 -3.224387143563E-06 -3.209293068074E-06 35 11 4.103823159129E-06 1.812568974802E-06 -8.257171412303E-06 36 11 4.439067802231E-08 9.446044284989E-06 9.426803072810E-06 37 11 -3.997776349043E-06 -2.143969703735E-06 2.552898353825E-08 38 11 3.982249980966E-06 3.645600415991E-08 -2.141240341972E-06 39 11 8.916873745768E-06 1.852475361996E-06 6.595673785470E-07 40 11 -8.913820620087E-06 6.571249007159E-07 1.834399473877E-06 41 11 6.874539826285E-10 1.849544091954E-06 1.849530003606E-06 42 11 2.873933081765E-06 -3.401909731138E-07 -3.401774389400E-07 43 11 -2.652786601498E-09 -1.153508232583E-06 -1.153541453702E-06 44 11 -2.876399795113E-06 -3.486088016036E-07 -3.487349745368E-07 45 11 -7.337630503201E-11 6.726817060994E-07 4.790013830358E-06 46 11 -3.024458718750E-12 -4.276676524639E-06 -1.147315211018E-06 47 11 -3.831462419279E-10 -1.158145577728E-06 -4.253104489538E-06 48 11 -6.813227759750E-11 4.753656393908E-06 6.247332323854E-07 49 11 -8.917148813576E-06 6.590014913765E-07 1.852145445014E-06 50 11 8.913842200300E-06 1.834361465169E-06 6.572429759322E-07 51 11 3.997374971657E-06 2.487024364228E-08 -2.144752417038E-06 52 11 -3.982161652001E-06 -2.141279891142E-06 3.651459934417E-08 53 11 -4.485389862308E-08 9.427112397681E-06 9.446831516352E-06 54 11 4.124778628212E-06 1.855798821948E-06 -8.269208611822E-06 55 11 5.004559655575E-09 -3.209084462052E-06 -3.223940920005E-06 56 11 -4.103752980988E-06 -8.257398020576E-06 1.812461982609E-06 57 11 1.334627963701E-10 4.789996740917E-06 6.726997398073E-07 58 11 6.828308272084E-12 -1.147279549320E-06 -4.276653117030E-06 59 11 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-1.611126124734E-06 -1.605260655901E-06 75 17 -6.940893735714E-06 5.353517297813E-06 -1.660570537965E-06 76 17 -2.029390692955E-08 -1.605551543271E-06 -1.611570970672E-06 77 17 3.060241710140E-05 -1.437837310103E-05 1.520849305559E-05 78 17 -3.060332856109E-05 1.511563400025E-05 -1.445527331845E-05 79 17 -4.981510775659E-06 8.079607013219E-06 3.381802988311E-06 80 17 5.015229284755E-06 3.449609658812E-06 8.152638684700E-06 81 17 3.060210950828E-05 1.511482957339E-05 -1.446154329365E-05 82 17 4.981190250775E-06 8.086315516410E-06 3.384082675750E-06 83 17 -5.015078564929E-06 3.447235143228E-06 8.145599516049E-06 84 17 -3.060215516631E-05 -1.437187746689E-05 1.521157135220E-05 85 17 6.786866630366E-06 1.657927253540E-06 1.658169823948E-06 86 17 9.609474422314E-09 1.632482578298E-06 1.632486727824E-06 87 17 -6.694600537622E-06 1.652609118996E-06 1.652619758097E-06 88 17 -1.735354201740E-08 -4.948195418142E-06 -4.948191498524E-06 89 17 1.740497817038E-06 -3.320616393743E-06 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17 1.178997788287E-09 -1.589443555650E-06 -1.589648214536E-06 106 17 -1.391255505245E-08 2.307177232042E-07 2.306151978826E-07 107 17 1.240508064739E-09 1.299252503685E-06 1.298686095864E-06 108 17 -1.297585261462E-08 2.420252596669E-07 2.423281700858E-07 109 17 1.719102219910E-06 1.294497677751E-06 -3.325243757901E-06 110 17 1.914639659151E-06 2.160408776375E-06 -1.439590073815E-07 111 17 -1.909019149593E-06 -1.420143073139E-07 2.155703222151E-06 112 17 -1.739936071221E-06 -3.318369924621E-06 1.294863865912E-06 113 17 3.060241474578E-05 1.520848926695E-05 -1.437837310614E-05 114 17 -3.060333864274E-05 -1.445527970845E-05 1.511563130241E-05 115 17 -4.981592899744E-06 3.381785590229E-06 8.079742041199E-06 116 17 5.015093187399E-06 8.152485213575E-06 3.449445119541E-06 117 17 1.422496442860E-08 -1.531800722837E-05 -1.554212510552E-05 118 17 -1.314603266435E-09 -4.971802610009E-06 1.299057260318E-05 119 17 1.407518290808E-08 4.069762728764E-06 4.087515144524E-06 120 17 -1.196318532147E-09 1.302727405143E-05 -4.922657279435E-06 121 17 1.719168580494E-06 -3.325253629782E-06 1.294137669635E-06 122 17 1.914642350220E-06 -1.445287155510E-07 2.160230052284E-06 123 17 -1.908907946269E-06 2.155683791416E-06 -1.420226479754E-07 124 17 -1.739956080993E-06 1.294608704905E-06 -3.318236192928E-06 125 17 6.722116021195E-06 1.653438401306E-06 1.653344432029E-06 126 17 1.471056637035E-08 -4.947789828600E-06 -4.947808763461E-06 127 17 -6.758998799749E-06 1.658633483004E-06 1.658917404779E-06 128 17 -1.188305275826E-08 1.632753805936E-06 1.631893933318E-06 RESULTANT FORCE 8.709593300138E-13 -3.067841716341E-12 -1.434947375766E-12 SYMMETRY ALLOWED FORCES (ANALYTICAL) (DIRECTION, FORCE) 1 2.1299497E-07 2 3.7287019E-05 3 3.7287021E-05 4 1.8302570E-05 5 -8.4870265E-06 6 -8.4870090E-06 7 1.7458711E-07 8 -5.9252557E-06 9 -5.9252367E-06 10 -1.8187460E-05 11 -8.8627810E-06 12 -8.8627915E-06 13 2.0710640E-09 14 3.7172708E-05 15 1.2048747E-04 16 1.7758540E-09 17 -3.1003731E-06 18 -1.6173801E-05 19 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3.2598276E-06 187 2.8536286E-06 188 4.1204855E-06 189 4.1204617E-06 190 -7.6026132E-10 191 6.3995054E-06 192 6.3995583E-06 193 -1.7289939E-09 194 -4.4096384E-04 195 -4.4096372E-04 196 -1.3179083E-08 197 4.4015925E-05 198 4.4015907E-05 199 7.4602898E-10 200 1.0969087E-05 201 1.0969109E-05 202 -1.3217377E-08 203 4.4466489E-05 204 4.4466466E-05 205 3.0859890E-05 206 -1.5316802E-05 207 1.4509485E-05 208 5.5466461E-06 209 2.4204603E-06 210 7.6683275E-06 211 -4.4400703E-06 212 7.2655461E-06 213 3.1224923E-06 214 -3.0333602E-05 215 1.4523085E-05 216 -1.4799750E-05 217 7.0050254E-06 218 -2.2400610E-06 219 4.8376764E-06 220 1.1855565E-07 221 -2.2312603E-06 222 -2.0967096E-06 223 -6.8775608E-06 224 4.7570708E-06 225 -2.1917330E-06 226 -2.1746599E-08 227 -2.1779745E-06 228 -2.1840156E-06 229 3.0899307E-05 230 -1.5117707E-05 231 1.4757738E-05 232 -3.0303539E-05 233 1.4370391E-05 234 -1.4908936E-05 235 -5.0338490E-06 236 7.5532705E-06 237 2.8080108E-06 238 4.9626854E-06 239 3.0310466E-06 240 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-2.0041234E-06 295 -6.8230816E-06 296 -1.8902871E-06 297 5.0114617E-06 298 -1.8690942E-08 299 -1.9070124E-06 300 -1.8941091E-06 301 1.7729355E-06 302 9.7624814E-07 303 -3.7101673E-06 304 -1.6858532E-06 305 -3.6857228E-06 306 8.5871402E-07 307 -1.9511867E-06 308 -5.9564328E-07 309 1.7671034E-06 310 1.8723996E-06 311 1.7368957E-06 312 -5.0188820E-07 313 2.4993290E-09 314 -2.0173066E-06 315 -2.0083316E-06 316 -1.2820267E-08 317 -2.4593911E-07 318 -2.3646065E-07 319 2.0927804E-09 320 8.3629603E-07 321 8.4574078E-07 322 -1.2372508E-08 323 -2.0622088E-07 324 -1.9542436E-07 325 1.7640672E-06 326 8.6301082E-07 327 -3.8657041E-06 328 2.0603857E-06 329 1.7993324E-06 330 -8.0635055E-07 331 -1.7562968E-06 332 -4.6694072E-07 333 1.5138686E-06 334 -1.6885472E-06 335 -3.7693779E-06 336 7.1836719E-07 337 3.1605440E-05 338 1.5121649E-05 339 -1.5422489E-05 340 -2.9566337E-05 341 -1.4539196E-05 342 1.4041860E-05 343 -5.1703979E-06 344 2.8927962E-06 345 7.7818903E-06 346 4.8202127E-06 347 8.0900786E-06 348 3.5860364E-06 349 1.6887161E-08 350 -1.5719287E-05 351 -1.5937616E-05 352 2.2009220E-09 353 -6.3684254E-06 354 1.2466563E-05 355 1.8655470E-08 356 2.4900875E-06 357 4.3976570E-06 358 4.6595760E-09 359 1.2284878E-05 360 -4.6400010E-06 361 1.8444309E-06 362 -3.5518451E-06 363 1.3847667E-06 364 2.3409012E-06 365 -6.6574190E-07 366 2.5344776E-06 367 -1.4186979E-06 368 1.7320401E-06 369 4.7684287E-07 370 -1.5486490E-06 371 1.1585960E-06 372 -2.9671038E-06 373 7.7718619E-06 374 1.9100819E-06 375 1.9101722E-06 376 2.7762121E-06 377 -5.3835567E-06 378 -5.3833370E-06 379 -4.7709313E-06 380 1.8299695E-08 381 1.9108480E-08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA TELAPSE 597.08 TCPU 595.28 EIGENVECTORS IN FORTRAN UNIT 8 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 599.47 TCPU 597.66 EEEEEEEEEE TERMINATION DATE 10 06 2018 TIME 14:40:17.7 NODE 0 CPU TIME = 597.658 TOTAL CPU TIME = 28671.170 ------------------------------------------------------ MPPcrystal finished normally ------------------------------------------------------ SCF wavefunction fort.9 saved as /homeappl/home/anttikar/work/test/nacl/MPP/supercell-002.w Temporary directory /tmp/anttikar/CRY_10274 removed from node c719 Temporary directory /tmp/anttikar/CRY_10274 removed from node c718 Date: 2018-06-10 14:40:18 phonopy-2.13.1/example/NaCl-QE-q2r/000077500000000000000000000000001420207747400165565ustar00rootroot00000000000000phonopy-2.13.1/example/NaCl-QE-q2r/NaCl.in000066400000000000000000000014371420207747400177300ustar00rootroot00000000000000 &control calculation = 'scf' restart_mode='from_scratch', tprnfor = .true. tstress = .true. prefix='NaCl', pseudo_dir = '/home/togo/espresso/pseudo/' !outdir='/tmp/q888' / &system ibrav = 0 nat = 2 ntyp = 2 ecutwfc = 70.0 / &electrons diagonalization = 'david' !mixing_beta = 0.7 conv_thr = 1.0d-12 / ATOMIC_SPECIES Na 22.98976928 Na.pbe-spn-kjpaw_psl.0.2.UPF Cl 35.453 Cl.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal Na 0.0000000000000000 0.0000000000000000 0.0000000000000000 Cl 0.5000000000000000 0.5000000000000000 0.5000000000000000 CELL_PARAMETERS angstrom 0 2.8451507380878356 2.8451507380878356 2.8451507380878356 0 2.8451507380878356 2.8451507380878356 2.8451507380878356 0 K_POINTS automatic 8 8 8 0 0 0 phonopy-2.13.1/example/NaCl-QE-q2r/NaCl.ph-gamma.in000066400000000000000000000003331420207747400214100ustar00rootroot00000000000000phonons of NaCl &inputph tr2_ph=1.0d-16, prefix='NaCl', epsil=.false., !ldisp=.true., !nq1=8, nq2=8, nq3=8 amass(1)=22.98976928, amass(2)=35.453, !outdir='/tmp/q888' fildyn='NaCl.dyn', / 0.0 0.0 0.0 phonopy-2.13.1/example/NaCl-QE-q2r/NaCl.ph.in000066400000000000000000000003711420207747400203320ustar00rootroot00000000000000phonons of NaCl &inputph tr2_ph=1.0d-16, prefix='NaCl', !epsil=.false., ldisp=.true., nq1=8, nq2=8, nq3=8 amass(1)=22.98976928, amass(2)=35.453, !outdir='/tmp/q888', fildyn='NaCl.dyn', !start_q=num !last_q=num / !0.0 0.0 0.0 phonopy-2.13.1/example/NaCl-QE-q2r/README000066400000000000000000000044751420207747400174500ustar00rootroot00000000000000This is an NaCl example of parsing q2r.x output for creating phonopy readable force constants file. NaCl.dyn* and NaCl.fc are found in output888.tar.lzma. How to run QE codes --------------------- % mpirun -np 16 /home/togo/espresso/bin/pw.x -in NaCl.in|tee NaCl.out % mpirun -np 16 /home/togo/espresso/bin/ph.x -in NaCl.ph.in|tee NaCl.ph.out % mpirun -np 16 /home/togo/espresso/bin/ph.x -in NaCl.ph-gamma.in|tee NaCl.ph-gamma.out NaCl.dyn1 contains dielectric constant and Born effective charges. With this running q2r.x, force constants are corrected, but phonopy needs uncorrected force constants. So replace NaCl.dyn1 by NaCl.dyn calculated by NaCl.ph-gamma.in, though manually removing dielectric constant and Born effective charges from NaCl.dyn1 seems working. % cp NaCl.dyn1 NaCl.dyn1.bak % cp NaCl.dyn NaCl.dyn1 % mpirun -np 16 /home/togo/espresso/bin/q2r.x -in q2r.in|tee q2r.out By this, NaCl.fc is created. How to run phonopy q2r.x output parser --------------------------------------- % python make_fc_q2r.py NaCl.in NaCl.fc About make_fc_q2r.py, see https://phonopy.github.io/phonopy/qe.html. % phonopy --qe -c NaCl.in --dim="8 8 8" --band="0 0 0 1/2 0 0 1/2 1/2 0 0 0 0 1/2 1/2 1/2" --readfc --fc-symmetry --readfc-format=hdf5 How to obtain BORN ------------------- % cp NaCl.dyn1.bak NaCl.dyn1 % mpirun -np 16 /home/togo/espresso/bin/q2r.x -in q2r.in|tee q2r.out % cp NaCl.dyn NaCl.dyn1 NaCl.fc is created. The force constants in this NaCl.fc is not usable for phonopy if dielectric constants and Born effective charges are contained. This is because this force constants are partially corrected by QE's implemented NAC method. Phonopy needs uncorrected force constants. % python make_born_q2r.py NaCl.in NaCl.fc > BORN BORN is obtained as follows: default 2.47441330 0.00000000 0.00000000 0.00000000 2.47441330 0.00000000 0.00000000 0.00000000 2.47441330 1.10071230 0.00000000 0.00000000 0.00000000 1.10071230 0.00000000 0.00000000 0.00000000 1.10071230 -1.10071230 0.00000000 0.00000000 0.00000000 -1.10071230 0.00000000 0.00000000 0.00000000 -1.10071230 About make_born_q2r.py, see https://phonopy.github.io/phonopy/qe.html. % phonopy --qe -c NaCl.in --dim="8 8 8" --band="0 0 0 1/2 0 0 1/2 1/2 0 0 0 0 1/2 1/2 1/2" --readfc --fc-symmetry --readfc-format=hdf5 --nac phonopy-2.13.1/example/NaCl-QE-q2r/output888.tar.lzma000066400000000000000000001625051420207747400220510ustar00rootroot00000000000000]€ÿÿÿÿÿÿÿÿ7JÖGö&ÿ:M,¶`Ó¸~ž-ÈvOF,eÒX:>käR(nÆð(úÔ‹&°—é—ú¼Ÿg;œ÷Í »&0`éÔYn±VKó»ѳ3.¿uBàdÍ&æöú±æÄãß9 ÌBÛ%À#…€á­„ÀÏÊ—.[‡Œþ&­âUÙx¯-E@Çj Y¥™äÂÏÊ%¾27=S¤’Ü7jìèô"Þ“ÓÑä¸%£ºæíSÈSåT^Š`P¯!Ú6ð4‰ÖCÉî8òÒ­Õ3kYóCÀSª`jݺÌ2ë[¦̹s a#*ÑèvN³ 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disk_io = 'none' / &system ibrav = 0 nat = 64 ntyp = 2 ecutwfc = 70.0 / &electrons diagonalization = 'david' conv_thr = 1.0d-9 / K_POINTS automatic 2 2 2 1 1 1 ! ibrav = 0, nat = 64, ntyp = 2 CELL_PARAMETERS bohr 21.5062228544432017 0.0000000000000000 0.0000000000000000 0.0000000000000000 21.5062228544432017 0.0000000000000000 0.0000000000000000 0.0000000000000000 21.5062228544432017 ATOMIC_SPECIES Na 22.98977 Na.pbe-spn-kjpaw_psl.0.2.UPF Cl 35.45300 Cl.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal Na 0.0009299633941005 0.0000000000000000 0.0000000000000000 Na 0.5000000000000000 0.0000000000000000 0.0000000000000000 Na 0.0000000000000000 0.5000000000000000 0.0000000000000000 Na 0.5000000000000000 0.5000000000000000 0.0000000000000000 Na 0.0000000000000000 0.0000000000000000 0.5000000000000000 Na 0.5000000000000000 0.0000000000000000 0.5000000000000000 Na 0.0000000000000000 0.5000000000000000 0.5000000000000000 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000 Na 0.0000000000000000 0.2500000000000000 0.2500000000000000 Na 0.5000000000000000 0.2500000000000000 0.2500000000000000 Na 0.0000000000000000 0.7500000000000001 0.2500000000000000 Na 0.5000000000000000 0.7500000000000001 0.2500000000000000 Na 0.0000000000000000 0.2500000000000000 0.7500000000000001 Na 0.5000000000000000 0.2500000000000000 0.7500000000000001 Na 0.0000000000000000 0.7500000000000001 0.7500000000000001 Na 0.5000000000000000 0.7500000000000001 0.7500000000000001 Na 0.2500000000000000 0.0000000000000000 0.2500000000000000 Na 0.7500000000000001 0.0000000000000000 0.2500000000000000 Na 0.2500000000000000 0.5000000000000000 0.2500000000000000 Na 0.7500000000000001 0.5000000000000000 0.2500000000000000 Na 0.2500000000000000 0.0000000000000000 0.7500000000000001 Na 0.7500000000000001 0.0000000000000000 0.7500000000000001 Na 0.2500000000000000 0.5000000000000000 0.7500000000000001 Na 0.7500000000000001 0.5000000000000000 0.7500000000000001 Na 0.2500000000000000 0.2500000000000000 0.0000000000000000 Na 0.7500000000000001 0.2500000000000000 0.0000000000000000 Na 0.2500000000000000 0.7500000000000001 0.0000000000000000 Na 0.7500000000000001 0.7500000000000001 0.0000000000000000 Na 0.2500000000000000 0.2500000000000000 0.5000000000000000 Na 0.7500000000000001 0.2500000000000000 0.5000000000000000 Na 0.2500000000000000 0.7500000000000001 0.5000000000000000 Na 0.7500000000000001 0.7500000000000001 0.5000000000000000 Cl 0.2500000000000000 0.2500000000000000 0.2500000000000000 Cl 0.7500000000000001 0.2500000000000000 0.2500000000000000 Cl 0.2500000000000000 0.7500000000000001 0.2500000000000000 Cl 0.7500000000000001 0.7500000000000001 0.2500000000000000 Cl 0.2500000000000000 0.2500000000000000 0.7500000000000001 Cl 0.7500000000000001 0.2500000000000000 0.7500000000000001 Cl 0.2500000000000000 0.7500000000000001 0.7500000000000001 Cl 0.7500000000000001 0.7500000000000001 0.7500000000000001 Cl 0.2500000000000000 0.0000000000000000 0.0000000000000000 Cl 0.7500000000000001 0.0000000000000000 0.0000000000000000 Cl 0.2500000000000000 0.5000000000000000 0.0000000000000000 Cl 0.7500000000000001 0.5000000000000000 0.0000000000000000 Cl 0.2500000000000000 0.0000000000000000 0.5000000000000000 Cl 0.7500000000000001 0.0000000000000000 0.5000000000000000 Cl 0.2500000000000000 0.5000000000000000 0.5000000000000000 Cl 0.7500000000000001 0.5000000000000000 0.5000000000000000 Cl 0.0000000000000000 0.2500000000000000 0.0000000000000000 Cl 0.5000000000000000 0.2500000000000000 0.0000000000000000 Cl 0.0000000000000000 0.7500000000000001 0.0000000000000000 Cl 0.5000000000000000 0.7500000000000001 0.0000000000000000 Cl 0.0000000000000000 0.2500000000000000 0.5000000000000000 Cl 0.5000000000000000 0.2500000000000000 0.5000000000000000 Cl 0.0000000000000000 0.7500000000000001 0.5000000000000000 Cl 0.5000000000000000 0.7500000000000001 0.5000000000000000 Cl 0.0000000000000000 0.0000000000000000 0.2500000000000000 Cl 0.5000000000000000 0.0000000000000000 0.2500000000000000 Cl 0.0000000000000000 0.5000000000000000 0.2500000000000000 Cl 0.5000000000000000 0.5000000000000000 0.2500000000000000 Cl 0.0000000000000000 0.0000000000000000 0.7500000000000001 Cl 0.5000000000000000 0.0000000000000000 0.7500000000000001 Cl 0.0000000000000000 0.5000000000000000 0.7500000000000001 Cl 0.5000000000000000 0.5000000000000000 0.7500000000000001 phonopy-2.13.1/example/NaCl-QE/NaCl-001.out000066400000000000000000000601671420207747400177320ustar00rootroot00000000000000 Program PWSCF v.5.4.0 starts on 14Sep2016 at 16:22:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Reading input from NaCl-001.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Na.pbe-spn-kjpaw_psl.0.2.UPF: wavefunction(s) 2P 3P renormalized file Cl.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 644 644 165 49140 49140 6426 Max 645 645 167 49142 49142 6427 Sum 10309 10309 2661 786247 786247 102831 bravais-lattice index = 0 lattice parameter (alat) = 21.5062 a.u. unit-cell volume = 9947.0070 (a.u.)^3 number of atoms/cell = 64 number of atomic types = 2 number of electrons = 512.00 number of Kohn-Sham states= 256 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 280.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 21.506223 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Na read from file: /home/togo/espresso/pseudo/Na.pbe-spn-kjpaw_psl.0.2.UPF MD5 check sum: cc8f2dd74ffbe928f7b69cf99ba9b327 Pseudo is Projector augmented-wave, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1121 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /home/togo/espresso/pseudo/Cl.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: c57bcf6588f50c5ec919311ada3dc462 Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1157 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98977 Na( 1.00) Cl 7.00 35.45300 Cl( 1.00) 8 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Na tau( 1) = ( 0.0009300 0.0000000 0.0000000 ) 2 Na tau( 2) = ( 0.5000000 0.0000000 0.0000000 ) 3 Na tau( 3) = ( 0.0000000 0.5000000 0.0000000 ) 4 Na tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 Na tau( 5) = ( 0.0000000 0.0000000 0.5000000 ) 6 Na tau( 6) = ( 0.5000000 0.0000000 0.5000000 ) 7 Na tau( 7) = ( 0.0000000 0.5000000 0.5000000 ) 8 Na tau( 8) = ( 0.5000000 0.5000000 0.5000000 ) 9 Na tau( 9) = ( 0.0000000 0.2500000 0.2500000 ) 10 Na tau( 10) = ( 0.5000000 0.2500000 0.2500000 ) 11 Na tau( 11) = ( 0.0000000 0.7500000 0.2500000 ) 12 Na tau( 12) = ( 0.5000000 0.7500000 0.2500000 ) 13 Na tau( 13) = ( 0.0000000 0.2500000 0.7500000 ) 14 Na tau( 14) = ( 0.5000000 0.2500000 0.7500000 ) 15 Na tau( 15) = ( 0.0000000 0.7500000 0.7500000 ) 16 Na tau( 16) = ( 0.5000000 0.7500000 0.7500000 ) 17 Na tau( 17) = ( 0.2500000 0.0000000 0.2500000 ) 18 Na tau( 18) = ( 0.7500000 0.0000000 0.2500000 ) 19 Na tau( 19) = ( 0.2500000 0.5000000 0.2500000 ) 20 Na tau( 20) = ( 0.7500000 0.5000000 0.2500000 ) 21 Na tau( 21) = ( 0.2500000 0.0000000 0.7500000 ) 22 Na tau( 22) = ( 0.7500000 0.0000000 0.7500000 ) 23 Na tau( 23) = ( 0.2500000 0.5000000 0.7500000 ) 24 Na tau( 24) = ( 0.7500000 0.5000000 0.7500000 ) 25 Na tau( 25) = ( 0.2500000 0.2500000 0.0000000 ) 26 Na tau( 26) = ( 0.7500000 0.2500000 0.0000000 ) 27 Na tau( 27) = ( 0.2500000 0.7500000 0.0000000 ) 28 Na tau( 28) = ( 0.7500000 0.7500000 0.0000000 ) 29 Na tau( 29) = ( 0.2500000 0.2500000 0.5000000 ) 30 Na tau( 30) = ( 0.7500000 0.2500000 0.5000000 ) 31 Na tau( 31) = ( 0.2500000 0.7500000 0.5000000 ) 32 Na tau( 32) = ( 0.7500000 0.7500000 0.5000000 ) 33 Cl tau( 33) = ( 0.2500000 0.2500000 0.2500000 ) 34 Cl tau( 34) = ( 0.7500000 0.2500000 0.2500000 ) 35 Cl tau( 35) = ( 0.2500000 0.7500000 0.2500000 ) 36 Cl tau( 36) = ( 0.7500000 0.7500000 0.2500000 ) 37 Cl tau( 37) = ( 0.2500000 0.2500000 0.7500000 ) 38 Cl tau( 38) = ( 0.7500000 0.2500000 0.7500000 ) 39 Cl tau( 39) = ( 0.2500000 0.7500000 0.7500000 ) 40 Cl tau( 40) = ( 0.7500000 0.7500000 0.7500000 ) 41 Cl tau( 41) = ( 0.2500000 0.0000000 0.0000000 ) 42 Cl tau( 42) = ( 0.7500000 0.0000000 0.0000000 ) 43 Cl tau( 43) = ( 0.2500000 0.5000000 0.0000000 ) 44 Cl tau( 44) = ( 0.7500000 0.5000000 0.0000000 ) 45 Cl tau( 45) = ( 0.2500000 0.0000000 0.5000000 ) 46 Cl tau( 46) = ( 0.7500000 0.0000000 0.5000000 ) 47 Cl tau( 47) = ( 0.2500000 0.5000000 0.5000000 ) 48 Cl tau( 48) = ( 0.7500000 0.5000000 0.5000000 ) 49 Cl tau( 49) = ( 0.0000000 0.2500000 0.0000000 ) 50 Cl tau( 50) = ( 0.5000000 0.2500000 0.0000000 ) 51 Cl tau( 51) = ( 0.0000000 0.7500000 0.0000000 ) 52 Cl tau( 52) = ( 0.5000000 0.7500000 0.0000000 ) 53 Cl tau( 53) = ( 0.0000000 0.2500000 0.5000000 ) 54 Cl tau( 54) = ( 0.5000000 0.2500000 0.5000000 ) 55 Cl tau( 55) = ( 0.0000000 0.7500000 0.5000000 ) 56 Cl tau( 56) = ( 0.5000000 0.7500000 0.5000000 ) 57 Cl tau( 57) = ( 0.0000000 0.0000000 0.2500000 ) 58 Cl tau( 58) = ( 0.5000000 0.0000000 0.2500000 ) 59 Cl tau( 59) = ( 0.0000000 0.5000000 0.2500000 ) 60 Cl tau( 60) = ( 0.5000000 0.5000000 0.2500000 ) 61 Cl tau( 61) = ( 0.0000000 0.0000000 0.7500000 ) 62 Cl tau( 62) = ( 0.5000000 0.0000000 0.7500000 ) 63 Cl tau( 63) = ( 0.0000000 0.5000000 0.7500000 ) 64 Cl tau( 64) = ( 0.5000000 0.5000000 0.7500000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 2.0000000 Dense grid: 786247 G-vectors FFT dimensions: ( 120, 120, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 23.96 Mb ( 6134, 256) NL pseudopotentials 47.92 Mb ( 6134, 512) Each V/rho on FFT grid 1.76 Mb ( 115200) Each G-vector array 0.37 Mb ( 49142) G-vector shells 0.02 Mb ( 2669) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 95.84 Mb ( 6134, 1024) Each subspace H/S matrix 4.00 Mb ( 512, 512) Each matrix 2.00 Mb ( 512, 256) Arrays for rho mixing 14.06 Mb ( 115200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 495.97294, renormalised to 512.00000 Starting wfc are 384 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 4.7 secs per-process dynamical memory: 172.6 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 10.7 secs total energy = -6041.20603805 Ry Harris-Foulkes estimate = -6045.69337535 Ry estimated scf accuracy < 5.28645710 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.7 secs total energy = -6043.01689773 Ry Harris-Foulkes estimate = -6043.59224951 Ry estimated scf accuracy < 0.77895678 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 2.0 total cpu time spent up to now is 32.3 secs total energy = -6043.23571556 Ry Harris-Foulkes estimate = -6043.25444434 Ry estimated scf accuracy < 0.02147730 Ry iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-06, avg # of iterations = 4.0 total cpu time spent up to now is 44.8 secs total energy = -6043.24515439 Ry Harris-Foulkes estimate = -6043.24634462 Ry estimated scf accuracy < 0.00257225 Ry iteration # 5 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-07, avg # of iterations = 2.0 total cpu time spent up to now is 52.9 secs total energy = -6043.24549219 Ry Harris-Foulkes estimate = -6043.24548845 Ry estimated scf accuracy < 0.00002587 Ry iteration # 6 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 68.3 secs total energy = -6043.24556318 Ry Harris-Foulkes estimate = -6043.24556762 Ry estimated scf accuracy < 0.00000992 Ry iteration # 7 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 2.0 total cpu time spent up to now is 75.9 secs total energy = -6043.24556342 Ry Harris-Foulkes estimate = -6043.24556419 Ry estimated scf accuracy < 0.00000140 Ry iteration # 8 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 3.0 total cpu time spent up to now is 85.6 secs total energy = -6043.24556395 Ry Harris-Foulkes estimate = -6043.24556397 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 94.5 secs total energy = -6043.24556394 Ry Harris-Foulkes estimate = -6043.24556396 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-12, avg # of iterations = 3.0 total cpu time spent up to now is 103.6 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 98322 PWs) bands (ev): -48.1202 -48.1201 -48.1201 -48.1200 -48.1187 -48.1185 -48.1185 -48.1184 -48.1183 -48.1181 -48.1181 -48.1181 -48.1181 -48.1181 -48.1181 -48.1180 -48.1180 -48.1180 -48.1180 -48.1179 -48.1179 -48.1179 -48.1178 -48.1178 -48.1176 -48.1175 -48.1175 -48.1174 -48.1161 -48.1160 -48.1160 -48.1159 -20.0531 -20.0529 -20.0529 -20.0515 -20.0488 -20.0486 -20.0484 -20.0483 -20.0483 -20.0482 -20.0481 -20.0480 -20.0478 -20.0470 -20.0466 -20.0465 -20.0461 -20.0459 -20.0455 -20.0455 -20.0454 -20.0452 -20.0451 -20.0449 -20.0448 -20.0447 -20.0447 -20.0444 -20.0403 -20.0402 -20.0402 -20.0401 -20.0401 -20.0400 -20.0395 -20.0394 -20.0393 -20.0390 -20.0390 -20.0388 -20.0381 -20.0379 -20.0378 -20.0367 -20.0365 -20.0365 -20.0364 -20.0363 -20.0361 -20.0361 -20.0360 -20.0359 -20.0357 -20.0357 -20.0356 -20.0355 -20.0353 -20.0350 -20.0346 -20.0345 -20.0344 -20.0341 -20.0340 -20.0339 -20.0337 -20.0337 -20.0334 -20.0334 -20.0331 -20.0331 -20.0330 -20.0327 -20.0326 -20.0326 -20.0326 -20.0325 -20.0325 -20.0324 -20.0322 -20.0320 -20.0319 -20.0319 -20.0316 -20.0314 -20.0314 -20.0312 -20.0311 -20.0310 -20.0308 -20.0305 -20.0304 -20.0302 -20.0301 -20.0296 -20.0294 -20.0293 -11.7140 -11.6188 -11.6179 -11.6172 -11.5458 -11.5450 -11.5442 -11.4969 -11.4925 -11.4917 -11.4909 -11.4560 -11.4543 -11.4542 -11.4542 -11.4542 -11.4529 -11.4431 -11.4430 -11.4428 -11.4169 -11.4160 -11.4154 -11.4102 -11.4101 -11.4099 -11.4008 -11.3996 -11.3996 -11.3996 -11.3996 -11.3976 -0.8874 -0.8874 -0.8874 -0.7830 -0.6658 -0.6658 -0.6658 -0.6358 -0.6349 -0.6341 -0.6261 -0.6257 -0.6254 -0.6253 -0.6249 -0.6246 -0.5201 -0.5201 -0.5195 -0.5195 -0.5190 -0.5189 -0.4830 -0.4824 -0.4818 -0.4217 -0.4216 -0.4215 -0.1146 -0.1146 -0.1143 -0.1143 -0.1140 -0.1140 -0.0591 -0.0588 -0.0585 -0.0383 -0.0381 -0.0378 0.1489 0.1489 0.1489 0.1899 0.1901 0.1905 0.1905 0.1909 0.1911 0.2862 0.2864 0.2869 0.2869 0.2874 0.2876 0.3165 0.3165 0.3165 0.3739 0.3739 0.3739 0.4176 0.4176 0.4176 0.4490 0.4494 0.4499 0.4690 0.4696 0.4700 0.4839 0.4843 0.4847 0.4898 0.5020 0.5028 0.5030 0.5030 0.5031 0.5041 0.5436 0.5436 0.5436 0.6285 0.6285 0.6504 0.6509 0.6513 0.6599 0.6608 0.6616 0.6888 0.6892 0.6896 0.8041 0.8041 highest occupied level (ev): 0.8041 ! total energy = -6043.24556394 Ry Harris-Foulkes estimate = -6043.24556394 Ry estimated scf accuracy < 9.5E-10 Ry total all-electron energy = -39940.429322 Ry The total energy is the sum of the following terms: one-electron contribution = -2623.52269882 Ry hartree contribution = 1363.88574749 Ry xc contribution = -789.46164384 Ry ewald contribution = -2182.32845246 Ry one-center paw contrib. = -1811.81851631 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00075614 0.00000000 0.00000000 atom 2 type 1 force = 0.00012353 0.00000000 0.00000000 atom 3 type 1 force = -0.00000227 0.00000000 0.00000000 atom 4 type 1 force = 0.00000606 0.00000000 0.00000000 atom 5 type 1 force = -0.00000227 0.00000000 0.00000000 atom 6 type 1 force = 0.00000606 0.00000000 0.00000000 atom 7 type 1 force = -0.00000731 0.00000000 0.00000000 atom 8 type 1 force = 0.00000889 0.00000000 0.00000000 atom 9 type 1 force = -0.00002414 0.00000022 0.00000022 atom 10 type 1 force = 0.00001823 0.00000043 0.00000043 atom 11 type 1 force = -0.00002414 -0.00000022 0.00000022 atom 12 type 1 force = 0.00001823 -0.00000043 0.00000043 atom 13 type 1 force = -0.00002414 0.00000022 -0.00000022 atom 14 type 1 force = 0.00001823 0.00000043 -0.00000043 atom 15 type 1 force = -0.00002414 -0.00000022 -0.00000022 atom 16 type 1 force = 0.00001823 -0.00000043 -0.00000043 atom 17 type 1 force = 0.00002254 0.00000000 0.00008016 atom 18 type 1 force = 0.00001744 0.00000000 -0.00007766 atom 19 type 1 force = 0.00000180 0.00000000 -0.00000227 atom 20 type 1 force = -0.00000328 0.00000000 0.00000077 atom 21 type 1 force = 0.00002254 0.00000000 -0.00008016 atom 22 type 1 force = 0.00001744 0.00000000 0.00007766 atom 23 type 1 force = 0.00000180 -0.00000000 0.00000227 atom 24 type 1 force = -0.00000328 0.00000000 -0.00000077 atom 25 type 1 force = 0.00002254 0.00008016 0.00000000 atom 26 type 1 force = 0.00001744 -0.00007766 0.00000000 atom 27 type 1 force = 0.00002254 -0.00008016 0.00000000 atom 28 type 1 force = 0.00001744 0.00007766 0.00000000 atom 29 type 1 force = 0.00000180 -0.00000227 0.00000000 atom 30 type 1 force = -0.00000328 0.00000077 0.00000000 atom 31 type 1 force = 0.00000180 0.00000227 0.00000000 atom 32 type 1 force = -0.00000328 -0.00000077 0.00000000 atom 33 type 2 force = -0.00000254 -0.00001851 -0.00001851 atom 34 type 2 force = -0.00000258 0.00001785 0.00001785 atom 35 type 2 force = -0.00000254 0.00001851 -0.00001851 atom 36 type 2 force = -0.00000258 -0.00001785 0.00001785 atom 37 type 2 force = -0.00000254 -0.00001851 0.00001851 atom 38 type 2 force = -0.00000258 0.00001785 -0.00001785 atom 39 type 2 force = -0.00000254 0.00001851 0.00001851 atom 40 type 2 force = -0.00000258 -0.00001785 -0.00001785 atom 41 type 2 force = 0.00019700 0.00000000 0.00000000 atom 42 type 2 force = 0.00018109 0.00000000 0.00000000 atom 43 type 2 force = 0.00000157 0.00000000 0.00000000 atom 44 type 2 force = 0.00000249 0.00000000 0.00000000 atom 45 type 2 force = 0.00000157 0.00000000 0.00000000 atom 46 type 2 force = 0.00000249 0.00000000 0.00000000 atom 47 type 2 force = 0.00000058 0.00000000 0.00000000 atom 48 type 2 force = -0.00000004 0.00000000 0.00000000 atom 49 type 2 force = 0.00007050 -0.00000169 0.00000000 atom 50 type 2 force = -0.00003813 0.00000006 0.00000000 atom 51 type 2 force = 0.00007050 0.00000169 0.00000000 atom 52 type 2 force = -0.00003813 -0.00000006 0.00000000 atom 53 type 2 force = 0.00000672 -0.00000071 -0.00000000 atom 54 type 2 force = -0.00000738 -0.00000095 0.00000000 atom 55 type 2 force = 0.00000672 0.00000071 0.00000000 atom 56 type 2 force = -0.00000738 0.00000095 -0.00000000 atom 57 type 2 force = 0.00007050 0.00000000 -0.00000169 atom 58 type 2 force = -0.00003813 0.00000000 0.00000006 atom 59 type 2 force = 0.00000672 0.00000000 -0.00000071 atom 60 type 2 force = -0.00000738 -0.00000000 -0.00000095 atom 61 type 2 force = 0.00007050 -0.00000000 0.00000169 atom 62 type 2 force = -0.00003813 0.00000000 -0.00000006 atom 63 type 2 force = 0.00000672 0.00000000 0.00000071 atom 64 type 2 force = -0.00000738 0.00000000 0.00000095 Total force = 0.000864 Total SCF correction = 0.000043 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.63 0.00000428 0.00000000 0.00000000 0.63 0.00 0.00 0.00000000 0.00000427 0.00000000 0.00 0.63 0.00 0.00000000 0.00000000 0.00000427 0.00 0.00 0.63 init_run : 4.14s CPU 4.30s WALL ( 1 calls) electrons : 98.15s CPU 99.00s WALL ( 1 calls) forces : 1.60s CPU 1.65s WALL ( 1 calls) stress : 11.58s CPU 11.58s WALL ( 1 calls) Called by init_run: wfcinit : 3.20s CPU 3.26s WALL ( 1 calls) potinit : 0.31s CPU 0.32s WALL ( 1 calls) Called by electrons: c_bands : 84.89s CPU 85.71s WALL ( 10 calls) sum_band : 9.46s CPU 9.49s WALL ( 10 calls) v_of_rho : 1.01s CPU 1.02s WALL ( 11 calls) newd : 1.14s CPU 1.19s WALL ( 11 calls) PAW_pot : 1.73s CPU 1.73s WALL ( 11 calls) mix_rho : 0.20s CPU 0.20s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.41s WALL ( 21 calls) cegterg : 83.49s CPU 84.29s WALL ( 10 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 10 calls) addusdens : 1.50s CPU 1.51s WALL ( 10 calls) Called by *egterg: h_psi : 41.33s CPU 41.44s WALL ( 38 calls) s_psi : 5.69s CPU 5.69s WALL ( 38 calls) g_psi : 0.24s CPU 0.24s WALL ( 27 calls) cdiaghg : 15.26s CPU 15.27s WALL ( 37 calls) Called by h_psi: add_vuspsi : 5.67s CPU 5.68s WALL ( 38 calls) General routines calbec : 9.12s CPU 9.13s WALL ( 53 calls) fft : 0.73s CPU 0.77s WALL ( 167 calls) fftw : 30.10s CPU 30.19s WALL ( 17922 calls) Parallel routines fft_scatter : 10.96s CPU 10.94s WALL ( 18089 calls) PWSCF : 1m55.79s CPU 1m56.91s WALL This run was terminated on: 16:24:49 14Sep2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= phonopy-2.13.1/example/NaCl-QE/NaCl-002.in000066400000000000000000000114011420207747400175150ustar00rootroot00000000000000 &control calculation = 'scf' tprnfor = .true. tstress = .true. pseudo_dir = '/home/togo/espresso/pseudo/' disk_io = 'none' / &system ibrav = 0 nat = 64 ntyp = 2 ecutwfc = 70.0 / &electrons diagonalization = 'david' conv_thr = 1.0d-9 / K_POINTS automatic 2 2 2 1 1 1 ! ibrav = 0, nat = 64, ntyp = 2 CELL_PARAMETERS bohr 21.5062228544432017 0.0000000000000000 0.0000000000000000 0.0000000000000000 21.5062228544432017 0.0000000000000000 0.0000000000000000 0.0000000000000000 21.5062228544432017 ATOMIC_SPECIES Na 22.98977 Na.pbe-spn-kjpaw_psl.0.2.UPF Cl 35.45300 Cl.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal Na 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na 0.5000000000000000 0.0000000000000000 0.0000000000000000 Na 0.0000000000000000 0.5000000000000000 0.0000000000000000 Na 0.5000000000000000 0.5000000000000000 0.0000000000000000 Na 0.0000000000000000 0.0000000000000000 0.5000000000000000 Na 0.5000000000000000 0.0000000000000000 0.5000000000000000 Na 0.0000000000000000 0.5000000000000000 0.5000000000000000 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000 Na 0.0000000000000000 0.2500000000000000 0.2500000000000000 Na 0.5000000000000000 0.2500000000000000 0.2500000000000000 Na 0.0000000000000000 0.7500000000000001 0.2500000000000000 Na 0.5000000000000000 0.7500000000000001 0.2500000000000000 Na 0.0000000000000000 0.2500000000000000 0.7500000000000001 Na 0.5000000000000000 0.2500000000000000 0.7500000000000001 Na 0.0000000000000000 0.7500000000000001 0.7500000000000001 Na 0.5000000000000000 0.7500000000000001 0.7500000000000001 Na 0.2500000000000000 0.0000000000000000 0.2500000000000000 Na 0.7500000000000001 0.0000000000000000 0.2500000000000000 Na 0.2500000000000000 0.5000000000000000 0.2500000000000000 Na 0.7500000000000001 0.5000000000000000 0.2500000000000000 Na 0.2500000000000000 0.0000000000000000 0.7500000000000001 Na 0.7500000000000001 0.0000000000000000 0.7500000000000001 Na 0.2500000000000000 0.5000000000000000 0.7500000000000001 Na 0.7500000000000001 0.5000000000000000 0.7500000000000001 Na 0.2500000000000000 0.2500000000000000 0.0000000000000000 Na 0.7500000000000001 0.2500000000000000 0.0000000000000000 Na 0.2500000000000000 0.7500000000000001 0.0000000000000000 Na 0.7500000000000001 0.7500000000000001 0.0000000000000000 Na 0.2500000000000000 0.2500000000000000 0.5000000000000000 Na 0.7500000000000001 0.2500000000000000 0.5000000000000000 Na 0.2500000000000000 0.7500000000000001 0.5000000000000000 Na 0.7500000000000001 0.7500000000000001 0.5000000000000000 Cl 0.2509299633941005 0.2500000000000000 0.2500000000000000 Cl 0.7500000000000001 0.2500000000000000 0.2500000000000000 Cl 0.2500000000000000 0.7500000000000001 0.2500000000000000 Cl 0.7500000000000001 0.7500000000000001 0.2500000000000000 Cl 0.2500000000000000 0.2500000000000000 0.7500000000000001 Cl 0.7500000000000001 0.2500000000000000 0.7500000000000001 Cl 0.2500000000000000 0.7500000000000001 0.7500000000000001 Cl 0.7500000000000001 0.7500000000000001 0.7500000000000001 Cl 0.2500000000000000 0.0000000000000000 0.0000000000000000 Cl 0.7500000000000001 0.0000000000000000 0.0000000000000000 Cl 0.2500000000000000 0.5000000000000000 0.0000000000000000 Cl 0.7500000000000001 0.5000000000000000 0.0000000000000000 Cl 0.2500000000000000 0.0000000000000000 0.5000000000000000 Cl 0.7500000000000001 0.0000000000000000 0.5000000000000000 Cl 0.2500000000000000 0.5000000000000000 0.5000000000000000 Cl 0.7500000000000001 0.5000000000000000 0.5000000000000000 Cl 0.0000000000000000 0.2500000000000000 0.0000000000000000 Cl 0.5000000000000000 0.2500000000000000 0.0000000000000000 Cl 0.0000000000000000 0.7500000000000001 0.0000000000000000 Cl 0.5000000000000000 0.7500000000000001 0.0000000000000000 Cl 0.0000000000000000 0.2500000000000000 0.5000000000000000 Cl 0.5000000000000000 0.2500000000000000 0.5000000000000000 Cl 0.0000000000000000 0.7500000000000001 0.5000000000000000 Cl 0.5000000000000000 0.7500000000000001 0.5000000000000000 Cl 0.0000000000000000 0.0000000000000000 0.2500000000000000 Cl 0.5000000000000000 0.0000000000000000 0.2500000000000000 Cl 0.0000000000000000 0.5000000000000000 0.2500000000000000 Cl 0.5000000000000000 0.5000000000000000 0.2500000000000000 Cl 0.0000000000000000 0.0000000000000000 0.7500000000000001 Cl 0.5000000000000000 0.0000000000000000 0.7500000000000001 Cl 0.0000000000000000 0.5000000000000000 0.7500000000000001 Cl 0.5000000000000000 0.5000000000000000 0.7500000000000001 phonopy-2.13.1/example/NaCl-QE/NaCl-002.out000066400000000000000000000602301420207747400177220ustar00rootroot00000000000000 Program PWSCF v.5.4.0 starts on 14Sep2016 at 16:22:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Reading input from NaCl-002.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Na.pbe-spn-kjpaw_psl.0.2.UPF: wavefunction(s) 2P 3P renormalized file Cl.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 644 644 165 49140 49140 6426 Max 645 645 167 49142 49142 6427 Sum 10309 10309 2661 786247 786247 102831 bravais-lattice index = 0 lattice parameter (alat) = 21.5062 a.u. unit-cell volume = 9947.0070 (a.u.)^3 number of atoms/cell = 64 number of atomic types = 2 number of electrons = 512.00 number of Kohn-Sham states= 256 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 280.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 21.506223 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Na read from file: /home/togo/espresso/pseudo/Na.pbe-spn-kjpaw_psl.0.2.UPF MD5 check sum: cc8f2dd74ffbe928f7b69cf99ba9b327 Pseudo is Projector augmented-wave, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1121 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /home/togo/espresso/pseudo/Cl.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: c57bcf6588f50c5ec919311ada3dc462 Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1157 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98977 Na( 1.00) Cl 7.00 35.45300 Cl( 1.00) 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Na tau( 2) = ( 0.5000000 0.0000000 0.0000000 ) 3 Na tau( 3) = ( 0.0000000 0.5000000 0.0000000 ) 4 Na tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 Na tau( 5) = ( 0.0000000 0.0000000 0.5000000 ) 6 Na tau( 6) = ( 0.5000000 0.0000000 0.5000000 ) 7 Na tau( 7) = ( 0.0000000 0.5000000 0.5000000 ) 8 Na tau( 8) = ( 0.5000000 0.5000000 0.5000000 ) 9 Na tau( 9) = ( 0.0000000 0.2500000 0.2500000 ) 10 Na tau( 10) = ( 0.5000000 0.2500000 0.2500000 ) 11 Na tau( 11) = ( 0.0000000 0.7500000 0.2500000 ) 12 Na tau( 12) = ( 0.5000000 0.7500000 0.2500000 ) 13 Na tau( 13) = ( 0.0000000 0.2500000 0.7500000 ) 14 Na tau( 14) = ( 0.5000000 0.2500000 0.7500000 ) 15 Na tau( 15) = ( 0.0000000 0.7500000 0.7500000 ) 16 Na tau( 16) = ( 0.5000000 0.7500000 0.7500000 ) 17 Na tau( 17) = ( 0.2500000 0.0000000 0.2500000 ) 18 Na tau( 18) = ( 0.7500000 0.0000000 0.2500000 ) 19 Na tau( 19) = ( 0.2500000 0.5000000 0.2500000 ) 20 Na tau( 20) = ( 0.7500000 0.5000000 0.2500000 ) 21 Na tau( 21) = ( 0.2500000 0.0000000 0.7500000 ) 22 Na tau( 22) = ( 0.7500000 0.0000000 0.7500000 ) 23 Na tau( 23) = ( 0.2500000 0.5000000 0.7500000 ) 24 Na tau( 24) = ( 0.7500000 0.5000000 0.7500000 ) 25 Na tau( 25) = ( 0.2500000 0.2500000 0.0000000 ) 26 Na tau( 26) = ( 0.7500000 0.2500000 0.0000000 ) 27 Na tau( 27) = ( 0.2500000 0.7500000 0.0000000 ) 28 Na tau( 28) = ( 0.7500000 0.7500000 0.0000000 ) 29 Na tau( 29) = ( 0.2500000 0.2500000 0.5000000 ) 30 Na tau( 30) = ( 0.7500000 0.2500000 0.5000000 ) 31 Na tau( 31) = ( 0.2500000 0.7500000 0.5000000 ) 32 Na tau( 32) = ( 0.7500000 0.7500000 0.5000000 ) 33 Cl tau( 33) = ( 0.2509300 0.2500000 0.2500000 ) 34 Cl tau( 34) = ( 0.7500000 0.2500000 0.2500000 ) 35 Cl tau( 35) = ( 0.2500000 0.7500000 0.2500000 ) 36 Cl tau( 36) = ( 0.7500000 0.7500000 0.2500000 ) 37 Cl tau( 37) = ( 0.2500000 0.2500000 0.7500000 ) 38 Cl tau( 38) = ( 0.7500000 0.2500000 0.7500000 ) 39 Cl tau( 39) = ( 0.2500000 0.7500000 0.7500000 ) 40 Cl tau( 40) = ( 0.7500000 0.7500000 0.7500000 ) 41 Cl tau( 41) = ( 0.2500000 0.0000000 0.0000000 ) 42 Cl tau( 42) = ( 0.7500000 0.0000000 0.0000000 ) 43 Cl tau( 43) = ( 0.2500000 0.5000000 0.0000000 ) 44 Cl tau( 44) = ( 0.7500000 0.5000000 0.0000000 ) 45 Cl tau( 45) = ( 0.2500000 0.0000000 0.5000000 ) 46 Cl tau( 46) = ( 0.7500000 0.0000000 0.5000000 ) 47 Cl tau( 47) = ( 0.2500000 0.5000000 0.5000000 ) 48 Cl tau( 48) = ( 0.7500000 0.5000000 0.5000000 ) 49 Cl tau( 49) = ( 0.0000000 0.2500000 0.0000000 ) 50 Cl tau( 50) = ( 0.5000000 0.2500000 0.0000000 ) 51 Cl tau( 51) = ( 0.0000000 0.7500000 0.0000000 ) 52 Cl tau( 52) = ( 0.5000000 0.7500000 0.0000000 ) 53 Cl tau( 53) = ( 0.0000000 0.2500000 0.5000000 ) 54 Cl tau( 54) = ( 0.5000000 0.2500000 0.5000000 ) 55 Cl tau( 55) = ( 0.0000000 0.7500000 0.5000000 ) 56 Cl tau( 56) = ( 0.5000000 0.7500000 0.5000000 ) 57 Cl tau( 57) = ( 0.0000000 0.0000000 0.2500000 ) 58 Cl tau( 58) = ( 0.5000000 0.0000000 0.2500000 ) 59 Cl tau( 59) = ( 0.0000000 0.5000000 0.2500000 ) 60 Cl tau( 60) = ( 0.5000000 0.5000000 0.2500000 ) 61 Cl tau( 61) = ( 0.0000000 0.0000000 0.7500000 ) 62 Cl tau( 62) = ( 0.5000000 0.0000000 0.7500000 ) 63 Cl tau( 63) = ( 0.0000000 0.5000000 0.7500000 ) 64 Cl tau( 64) = ( 0.5000000 0.5000000 0.7500000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 2.0000000 Dense grid: 786247 G-vectors FFT dimensions: ( 120, 120, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 23.96 Mb ( 6134, 256) NL pseudopotentials 47.92 Mb ( 6134, 512) Each V/rho on FFT grid 1.76 Mb ( 115200) Each G-vector array 0.37 Mb ( 49142) G-vector shells 0.02 Mb ( 2669) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 95.84 Mb ( 6134, 1024) Each subspace H/S matrix 4.00 Mb ( 512, 512) Each matrix 2.00 Mb ( 512, 256) Arrays for rho mixing 14.06 Mb ( 115200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 495.97294, renormalised to 512.00000 Starting wfc are 384 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 4.6 secs per-process dynamical memory: 172.5 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 10.6 secs total energy = -6041.20603940 Ry Harris-Foulkes estimate = -6045.69347920 Ry estimated scf accuracy < 5.28645918 Ry iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.1 secs total energy = -6043.01422295 Ry Harris-Foulkes estimate = -6043.58710167 Ry estimated scf accuracy < 0.77475357 Ry iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 3.0 total cpu time spent up to now is 32.4 secs total energy = -6043.23506676 Ry Harris-Foulkes estimate = -6043.25424309 Ry estimated scf accuracy < 0.02206288 Ry iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-06, avg # of iterations = 4.0 total cpu time spent up to now is 44.5 secs total energy = -6043.24512100 Ry Harris-Foulkes estimate = -6043.24628095 Ry estimated scf accuracy < 0.00260512 Ry iteration # 5 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 52.4 secs total energy = -6043.24549542 Ry Harris-Foulkes estimate = -6043.24548448 Ry estimated scf accuracy < 0.00001912 Ry iteration # 6 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-09, avg # of iterations = 4.0 total cpu time spent up to now is 68.4 secs total energy = -6043.24556177 Ry Harris-Foulkes estimate = -6043.24556418 Ry estimated scf accuracy < 0.00000647 Ry iteration # 7 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 76.7 secs total energy = -6043.24556203 Ry Harris-Foulkes estimate = -6043.24556248 Ry estimated scf accuracy < 0.00000097 Ry iteration # 8 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 86.7 secs total energy = -6043.24556236 Ry Harris-Foulkes estimate = -6043.24556235 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-12, avg # of iterations = 3.0 total cpu time spent up to now is 95.1 secs total energy = -6043.24556235 Ry Harris-Foulkes estimate = -6043.24556236 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-12, avg # of iterations = 3.0 total cpu time spent up to now is 103.6 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 98322 PWs) bands (ev): -48.1264 -48.1193 -48.1193 -48.1191 -48.1191 -48.1191 -48.1190 -48.1185 -48.1183 -48.1182 -48.1182 -48.1182 -48.1181 -48.1181 -48.1181 -48.1181 -48.1180 -48.1180 -48.1180 -48.1180 -48.1180 -48.1180 -48.1179 -48.1178 -48.1176 -48.1170 -48.1170 -48.1170 -48.1170 -48.1168 -48.1168 -48.1097 -20.0538 -20.0536 -20.0532 -20.0521 -20.0499 -20.0499 -20.0495 -20.0485 -20.0482 -20.0482 -20.0481 -20.0479 -20.0476 -20.0474 -20.0469 -20.0465 -20.0462 -20.0461 -20.0456 -20.0455 -20.0454 -20.0452 -20.0451 -20.0449 -20.0448 -20.0448 -20.0443 -20.0441 -20.0412 -20.0410 -20.0405 -20.0401 -20.0401 -20.0400 -20.0397 -20.0397 -20.0393 -20.0391 -20.0388 -20.0387 -20.0385 -20.0380 -20.0379 -20.0372 -20.0372 -20.0366 -20.0364 -20.0364 -20.0362 -20.0360 -20.0360 -20.0360 -20.0358 -20.0357 -20.0356 -20.0355 -20.0352 -20.0348 -20.0348 -20.0346 -20.0345 -20.0342 -20.0342 -20.0339 -20.0337 -20.0337 -20.0334 -20.0334 -20.0332 -20.0331 -20.0331 -20.0327 -20.0327 -20.0326 -20.0326 -20.0325 -20.0325 -20.0324 -20.0323 -20.0320 -20.0318 -20.0317 -20.0317 -20.0314 -20.0312 -20.0312 -20.0310 -20.0309 -20.0307 -20.0306 -20.0302 -20.0299 -20.0296 -20.0269 -20.0266 -20.0266 -11.7140 -11.6182 -11.6179 -11.6177 -11.5453 -11.5450 -11.5447 -11.4967 -11.4920 -11.4917 -11.4914 -11.4551 -11.4544 -11.4543 -11.4543 -11.4541 -11.4536 -11.4431 -11.4430 -11.4428 -11.4163 -11.4160 -11.4156 -11.4103 -11.4102 -11.4101 -11.4002 -11.3996 -11.3996 -11.3996 -11.3995 -11.3987 -0.8875 -0.8874 -0.8873 -0.7830 -0.6659 -0.6658 -0.6657 -0.6350 -0.6349 -0.6348 -0.6256 -0.6255 -0.6253 -0.6253 -0.6252 -0.6251 -0.5198 -0.5197 -0.5195 -0.5195 -0.5194 -0.5193 -0.4825 -0.4824 -0.4823 -0.4216 -0.4216 -0.4216 -0.1148 -0.1147 -0.1143 -0.1143 -0.1139 -0.1138 -0.0592 -0.0588 -0.0584 -0.0383 -0.0381 -0.0378 0.1487 0.1489 0.1492 0.1897 0.1902 0.1905 0.1905 0.1908 0.1913 0.2865 0.2867 0.2869 0.2869 0.2872 0.2873 0.3165 0.3165 0.3165 0.3737 0.3739 0.3741 0.4174 0.4176 0.4179 0.4492 0.4495 0.4497 0.4695 0.4696 0.4696 0.4841 0.4843 0.4845 0.4898 0.5024 0.5025 0.5030 0.5030 0.5035 0.5036 0.5436 0.5436 0.5436 0.6285 0.6285 0.6506 0.6508 0.6510 0.6602 0.6608 0.6613 0.6890 0.6892 0.6894 0.8041 0.8041 highest occupied level (ev): 0.8041 ! total energy = -6043.24556235 Ry Harris-Foulkes estimate = -6043.24556235 Ry estimated scf accuracy < 5.5E-10 Ry total all-electron energy = -39940.429321 Ry The total energy is the sum of the following terms: one-electron contribution = -2623.52258957 Ry hartree contribution = 1363.88581367 Ry xc contribution = -789.46167808 Ry ewald contribution = -2182.32861956 Ry one-center paw contrib. = -1811.81848880 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000427 -0.00001780 -0.00001780 atom 2 type 1 force = -0.00000282 0.00001755 0.00001755 atom 3 type 1 force = -0.00000427 0.00001780 -0.00001780 atom 4 type 1 force = -0.00000282 -0.00001755 0.00001755 atom 5 type 1 force = -0.00000427 -0.00001780 0.00001780 atom 6 type 1 force = -0.00000282 0.00001755 -0.00001755 atom 7 type 1 force = -0.00000427 0.00001780 0.00001780 atom 8 type 1 force = -0.00000282 -0.00001755 -0.00001755 atom 9 type 1 force = 0.00018119 0.00000000 0.00000000 atom 10 type 1 force = 0.00019782 0.00000000 0.00000000 atom 11 type 1 force = 0.00000027 0.00000000 0.00000000 atom 12 type 1 force = 0.00000302 0.00000000 0.00000000 atom 13 type 1 force = 0.00000027 0.00000000 0.00000000 atom 14 type 1 force = 0.00000302 0.00000000 0.00000000 atom 15 type 1 force = -0.00000270 0.00000000 0.00000000 atom 16 type 1 force = -0.00000058 0.00000000 0.00000000 atom 17 type 1 force = 0.00007079 0.00000033 0.00000000 atom 18 type 1 force = -0.00004033 0.00000031 0.00000000 atom 19 type 1 force = 0.00007079 -0.00000033 0.00000000 atom 20 type 1 force = -0.00004033 -0.00000031 -0.00000000 atom 21 type 1 force = 0.00000796 0.00000015 -0.00000000 atom 22 type 1 force = -0.00000961 -0.00000030 0.00000000 atom 23 type 1 force = 0.00000796 -0.00000015 0.00000000 atom 24 type 1 force = -0.00000961 0.00000030 -0.00000000 atom 25 type 1 force = 0.00007079 0.00000000 0.00000033 atom 26 type 1 force = -0.00004033 -0.00000000 0.00000031 atom 27 type 1 force = 0.00000796 0.00000000 0.00000015 atom 28 type 1 force = -0.00000961 0.00000000 -0.00000030 atom 29 type 1 force = 0.00007079 0.00000000 -0.00000033 atom 30 type 1 force = -0.00004033 0.00000000 -0.00000031 atom 31 type 1 force = 0.00000796 0.00000000 -0.00000015 atom 32 type 1 force = -0.00000961 0.00000000 0.00000030 atom 33 type 2 force = -0.00091845 0.00000000 0.00000000 atom 34 type 2 force = 0.00005627 0.00000000 0.00000000 atom 35 type 2 force = -0.00002243 0.00000000 0.00000000 atom 36 type 2 force = 0.00002706 0.00000000 0.00000000 atom 37 type 2 force = -0.00002243 0.00000000 0.00000000 atom 38 type 2 force = 0.00002706 0.00000000 0.00000000 atom 39 type 2 force = -0.00000713 0.00000000 0.00000000 atom 40 type 2 force = 0.00000889 0.00000000 0.00000000 atom 41 type 2 force = -0.00003459 -0.00000016 -0.00000016 atom 42 type 2 force = 0.00002067 -0.00000054 -0.00000054 atom 43 type 2 force = -0.00003459 0.00000016 -0.00000016 atom 44 type 2 force = 0.00002067 0.00000054 -0.00000054 atom 45 type 2 force = -0.00003459 -0.00000016 0.00000016 atom 46 type 2 force = 0.00002067 -0.00000054 0.00000054 atom 47 type 2 force = -0.00003459 0.00000016 0.00000016 atom 48 type 2 force = 0.00002067 0.00000054 0.00000054 atom 49 type 2 force = 0.00005579 0.00000000 0.00008601 atom 50 type 2 force = 0.00005589 -0.00000000 -0.00008561 atom 51 type 2 force = -0.00000140 0.00000000 0.00000973 atom 52 type 2 force = -0.00000088 -0.00000000 -0.00000760 atom 53 type 2 force = 0.00005579 0.00000000 -0.00008601 atom 54 type 2 force = 0.00005589 0.00000000 0.00008561 atom 55 type 2 force = -0.00000140 0.00000000 -0.00000973 atom 56 type 2 force = -0.00000088 0.00000000 0.00000760 atom 57 type 2 force = 0.00005579 0.00008601 0.00000000 atom 58 type 2 force = 0.00005589 -0.00008561 0.00000000 atom 59 type 2 force = 0.00005579 -0.00008601 0.00000000 atom 60 type 2 force = 0.00005589 0.00008561 -0.00000000 atom 61 type 2 force = -0.00000140 0.00000973 0.00000000 atom 62 type 2 force = -0.00000088 -0.00000760 0.00000000 atom 63 type 2 force = -0.00000140 -0.00000973 0.00000000 atom 64 type 2 force = -0.00000088 0.00000760 0.00000000 Total force = 0.001022 Total SCF correction = 0.000021 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.65 0.00000441 0.00000000 0.00000000 0.65 0.00 0.00 0.00000000 0.00000440 0.00000000 0.00 0.65 0.00 0.00000000 0.00000000 0.00000440 0.00 0.00 0.65 init_run : 4.08s CPU 4.24s WALL ( 1 calls) electrons : 98.16s CPU 98.98s WALL ( 1 calls) forces : 1.55s CPU 1.59s WALL ( 1 calls) stress : 11.52s CPU 11.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.14s CPU 3.19s WALL ( 1 calls) potinit : 0.31s CPU 0.32s WALL ( 1 calls) Called by electrons: c_bands : 84.96s CPU 85.73s WALL ( 10 calls) sum_band : 9.45s CPU 9.48s WALL ( 10 calls) v_of_rho : 0.99s CPU 1.00s WALL ( 11 calls) newd : 1.14s CPU 1.17s WALL ( 11 calls) PAW_pot : 1.74s CPU 1.74s WALL ( 11 calls) mix_rho : 0.20s CPU 0.20s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.42s WALL ( 21 calls) cegterg : 83.61s CPU 84.37s WALL ( 10 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 10 calls) addusdens : 1.49s CPU 1.50s WALL ( 10 calls) Called by *egterg: h_psi : 41.51s CPU 41.58s WALL ( 40 calls) s_psi : 5.94s CPU 5.94s WALL ( 40 calls) g_psi : 0.24s CPU 0.24s WALL ( 29 calls) cdiaghg : 16.24s CPU 16.23s WALL ( 39 calls) Called by h_psi: add_vuspsi : 5.77s CPU 5.76s WALL ( 40 calls) General routines calbec : 8.78s CPU 8.78s WALL ( 55 calls) fft : 0.72s CPU 0.79s WALL ( 167 calls) fftw : 30.29s CPU 30.37s WALL ( 17986 calls) Parallel routines fft_scatter : 8.82s CPU 8.78s WALL ( 18153 calls) PWSCF : 1m55.67s CPU 1m56.72s WALL This run was terminated on: 16:24:49 14Sep2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= phonopy-2.13.1/example/NaCl-QE/NaCl.in000066400000000000000000000020221420207747400172150ustar00rootroot00000000000000 &control calculation = 'scf' tprnfor = .true. tstress = .true. pseudo_dir = '/home/togo/espresso/pseudo/' / &system ibrav = 0 nat = 8 ntyp = 2 ecutwfc = 70.0 / &electrons diagonalization = 'david' conv_thr = 1.0d-9 / ATOMIC_SPECIES Na 22.98976928 Na.pbe-spn-kjpaw_psl.0.2.UPF Cl 35.453 Cl.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal Na 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na 0.0000000000000000 0.5000000000000000 0.5000000000000000 Na 0.5000000000000000 0.0000000000000000 0.5000000000000000 Na 0.5000000000000000 0.5000000000000000 0.0000000000000000 Cl 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl 0.5000000000000000 0.0000000000000000 0.0000000000000000 Cl 0.0000000000000000 0.5000000000000000 0.0000000000000000 Cl 0.0000000000000000 0.0000000000000000 0.5000000000000000 CELL_PARAMETERS angstrom 5.6903014761756712 0 0 0 5.6903014761756712 0 0 0 5.6903014761756712 K_POINTS automatic 8 8 8 1 1 1 phonopy-2.13.1/example/NaCl-QE/NaCl.ph.in000066400000000000000000000000701420207747400176240ustar00rootroot00000000000000 &inputph tr2_ph = 1.0d-14, epsil = .true. / 0 0 0 phonopy-2.13.1/example/NaCl-QE/NaCl.ph.out000066400000000000000000000657371420207747400200520ustar00rootroot00000000000000 Program PHONON v.5.4.0 starts on 14Sep2016 at 14:55: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 12 processors R & G space division: proc/nbgrp/npool/nimage = 12 Title line not specified: using 'default'. Title line not specified: using 'default'. Title line not specified: using 'default'. Title line not specified: using 'default'. Title line not specified: using 'default'. Title line not specified: using 'default'. Title line not specified: using 'default'. Title line not specified: using 'default'. Title line not specified: using 'default'. Title line not specified: using 'default'. Title line not specified: using 'default'. Title line not specified: using 'default'. Reading data from directory: ./pwscf.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Na.pbe-spn-kjpaw_psl.0.2.UPF: wavefunction(s) 2P 3P renormalized file Cl.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S 3P renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 214 214 59 8198 8198 1195 Max 217 217 60 8200 8200 1198 Sum 2585 2585 717 98385 98385 14363 Check: negative/imaginary core charge= -0.000005 0.000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 0 lattice parameter (alat) = 10.7531 a.u. unit-cell volume = 1243.3759 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 kinetic-energy cut-off = 70.0000 Ry charge density cut-off = 280.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 10.75311 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Na 22.9898 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Na 22.9898 tau( 2) = ( 0.00000 0.50000 0.50000 ) 3 Na 22.9898 tau( 3) = ( 0.50000 0.00000 0.50000 ) 4 Na 22.9898 tau( 4) = ( 0.50000 0.50000 0.00000 ) 5 Cl 35.4530 tau( 5) = ( 0.50000 0.50000 0.50000 ) 6 Cl 35.4530 tau( 6) = ( 0.50000 0.00000 0.00000 ) 7 Cl 35.4530 tau( 7) = ( 0.00000 0.50000 0.00000 ) 8 Cl 35.4530 tau( 8) = ( 0.00000 0.00000 0.50000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 820.0996 ( 8200 G-vectors) FFT grid: ( 60, 60, 60) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0312500 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0937500 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0937500 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0937500 k( 5) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0937500 k( 6) = ( 0.0625000 0.1875000 0.3125000), wk = 0.1875000 k( 7) = ( 0.0625000 0.1875000 0.4375000), wk = 0.1875000 k( 8) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0937500 k( 9) = ( 0.0625000 0.3125000 0.4375000), wk = 0.1875000 k( 10) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0937500 k( 11) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0312500 k( 12) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0937500 k( 13) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0937500 k( 14) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0937500 k( 15) = ( 0.1875000 0.3125000 0.4375000), wk = 0.1875000 k( 16) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0937500 k( 17) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0312500 k( 18) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0937500 k( 19) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0937500 k( 20) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0312500 PseudoPot. # 1 for Na read from file: /home/togo/espresso/pseudo/Na.pbe-spn-kjpaw_psl.0.2.UPF MD5 check sum: cc8f2dd74ffbe928f7b69cf99ba9b327 Pseudo is Projector augmented-wave, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1121 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /home/togo/espresso/pseudo/Cl.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: c57bcf6588f50c5ec919311ada3dc462 Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1157 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, O_h (m-3m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 8 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Representation 3 3 modes -T_1u G_15 G_4- To be done Representation 4 3 modes -T_1u G_15 G_4- To be done Representation 5 3 modes -T_1u G_15 G_4- To be done Representation 6 3 modes -T_1u G_15 G_4- To be done Representation 7 3 modes -T_2u G_25 G_5- To be done Representation 8 3 modes -T_2u G_25 G_5- To be done Alpha used in Ewald sum = 2.5000 PHONON : 12.28s CPU 12.95s WALL Electric Fields Calculation iter # 1 total cpu time : 108.4 secs av.it.: 12.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.204E-08 iter # 2 total cpu time : 151.4 secs av.it.: 24.4 thresh= 2.281E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.829E-09 iter # 3 total cpu time : 190.3 secs av.it.: 23.3 thresh= 8.848E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.598E-10 iter # 4 total cpu time : 232.9 secs av.it.: 23.5 thresh= 2.144E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.687E-13 iter # 5 total cpu time : 273.5 secs av.it.: 24.5 thresh= 9.842E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.556E-15 End of electric fields calculation Dielectric constant in cartesian axis ( 2.472958201 0.000000000 0.000000000 ) ( 0.000000000 2.472958201 0.000000000 ) ( 0.000000000 0.000000000 2.472958201 ) Effective charges (d Force / dE) in cartesian axis atom 1 Na Ex ( 1.09924 0.00000 0.00000 ) Ey ( 0.00000 1.09924 0.00000 ) Ez ( 0.00000 0.00000 1.09924 ) atom 2 Na Ex ( 1.09924 0.00000 0.00000 ) Ey ( 0.00000 1.09922 0.00000 ) Ez ( 0.00000 0.00000 1.09922 ) atom 3 Na Ex ( 1.09922 0.00000 0.00000 ) Ey ( 0.00000 1.09924 0.00000 ) Ez ( 0.00000 0.00000 1.09922 ) atom 4 Na Ex ( 1.09922 0.00000 0.00000 ) Ey ( 0.00000 1.09922 0.00000 ) Ez ( 0.00000 0.00000 1.09924 ) atom 5 Cl Ex ( -1.11106 0.00000 0.00000 ) Ey ( 0.00000 -1.11106 0.00000 ) Ez ( 0.00000 0.00000 -1.11106 ) atom 6 Cl Ex ( -1.11114 0.00000 0.00000 ) Ey ( 0.00000 -1.11198 0.00000 ) Ez ( 0.00000 0.00000 -1.11198 ) atom 7 Cl Ex ( -1.11198 0.00000 0.00000 ) Ey ( 0.00000 -1.11114 0.00000 ) Ez ( 0.00000 0.00000 -1.11198 ) atom 8 Cl Ex ( -1.11198 0.00000 0.00000 ) Ey ( 0.00000 -1.11198 0.00000 ) Ez ( 0.00000 0.00000 -1.11114 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 352.0 secs av.it.: 13.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.759E-07 iter # 2 total cpu time : 398.9 secs av.it.: 26.7 thresh= 5.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.261E-08 iter # 3 total cpu time : 441.2 secs av.it.: 25.6 thresh= 2.874E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.041E-09 iter # 4 total cpu time : 484.8 secs av.it.: 26.5 thresh= 6.357E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.230E-11 iter # 5 total cpu time : 527.8 secs av.it.: 26.2 thresh= 8.503E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.638E-12 iter # 6 total cpu time : 570.1 secs av.it.: 25.9 thresh= 2.576E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.116E-13 iter # 7 total cpu time : 611.5 secs av.it.: 25.2 thresh= 5.582E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.884E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 631.6 secs av.it.: 9.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.455E-08 iter # 2 total cpu time : 674.9 secs av.it.: 25.5 thresh= 2.908E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.726E-08 iter # 3 total cpu time : 718.1 secs av.it.: 24.8 thresh= 1.930E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.278E-10 iter # 4 total cpu time : 761.8 secs av.it.: 26.0 thresh= 1.811E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.926E-11 iter # 5 total cpu time : 803.8 secs av.it.: 25.7 thresh= 4.389E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.582E-13 iter # 6 total cpu time : 847.2 secs av.it.: 25.6 thresh= 9.264E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.559E-14 iter # 7 total cpu time : 889.3 secs av.it.: 25.7 thresh= 1.600E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.400E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 7 8 9 Self-consistent Calculation iter # 1 total cpu time : 909.9 secs av.it.: 9.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.127E-07 iter # 2 total cpu time : 952.8 secs av.it.: 25.4 thresh= 3.357E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.904E-08 iter # 3 total cpu time : 993.6 secs av.it.: 24.5 thresh= 2.430E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.073E-10 iter # 4 total cpu time : 1036.1 secs av.it.: 25.8 thresh= 1.440E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.461E-11 iter # 5 total cpu time : 1078.6 secs av.it.: 25.3 thresh= 3.822E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.187E-13 iter # 6 total cpu time : 1120.6 secs av.it.: 25.2 thresh= 9.585E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.341E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 10 11 12 Self-consistent Calculation iter # 1 total cpu time : 1149.7 secs av.it.: 12.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-07 iter # 2 total cpu time : 1200.6 secs av.it.: 26.7 thresh= 3.969E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.291E-08 iter # 3 total cpu time : 1243.2 secs av.it.: 25.9 thresh= 1.814E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.829E-09 iter # 4 total cpu time : 1286.7 secs av.it.: 26.1 thresh= 6.188E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.449E-11 iter # 5 total cpu time : 1331.6 secs av.it.: 26.3 thresh= 8.631E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.951E-12 iter # 6 total cpu time : 1376.7 secs av.it.: 25.8 thresh= 2.439E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.562E-13 iter # 7 total cpu time : 1445.7 secs av.it.: 25.7 thresh= 5.062E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.169E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 13 14 15 Self-consistent Calculation iter # 1 total cpu time : 1479.0 secs av.it.: 9.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.663E-08 iter # 2 total cpu time : 1550.8 secs av.it.: 25.6 thresh= 3.109E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.491E-08 iter # 3 total cpu time : 1594.1 secs av.it.: 24.8 thresh= 2.119E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.124E-10 iter # 4 total cpu time : 1639.9 secs av.it.: 26.1 thresh= 1.768E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.901E-11 iter # 5 total cpu time : 1703.9 secs av.it.: 25.8 thresh= 4.360E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.656E-13 iter # 6 total cpu time : 1747.2 secs av.it.: 25.6 thresh= 9.826E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.189E-14 iter # 7 total cpu time : 1789.1 secs av.it.: 25.6 thresh= 1.480E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.157E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 16 17 18 Self-consistent Calculation iter # 1 total cpu time : 1813.7 secs av.it.: 13.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.558E-08 iter # 2 total cpu time : 1858.7 secs av.it.: 27.3 thresh= 3.092E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.124E-08 iter # 3 total cpu time : 1903.1 secs av.it.: 27.2 thresh= 1.060E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.281E-09 iter # 4 total cpu time : 1947.2 secs av.it.: 26.3 thresh= 5.728E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.124E-11 iter # 5 total cpu time : 1991.4 secs av.it.: 26.4 thresh= 7.158E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.286E-12 iter # 6 total cpu time : 2035.1 secs av.it.: 25.9 thresh= 2.070E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-13 iter # 7 total cpu time : 2078.9 secs av.it.: 26.3 thresh= 3.701E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.513E-15 End of self-consistent calculation Convergence has been achieved Representation # 7 modes # 19 20 21 Self-consistent Calculation iter # 1 total cpu time : 2098.3 secs av.it.: 9.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.437E-08 iter # 2 total cpu time : 2140.5 secs av.it.: 24.9 thresh= 2.106E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.860E-09 iter # 3 total cpu time : 2182.4 secs av.it.: 25.2 thresh= 8.866E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.780E-11 iter # 4 total cpu time : 2223.6 secs av.it.: 25.1 thresh= 8.234E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.351E-12 iter # 5 total cpu time : 2266.8 secs av.it.: 25.6 thresh= 1.162E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.758E-15 End of self-consistent calculation Convergence has been achieved Representation # 8 modes # 22 23 24 Self-consistent Calculation iter # 1 total cpu time : 2292.1 secs av.it.: 13.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.011E-07 iter # 2 total cpu time : 2338.3 secs av.it.: 26.7 thresh= 3.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-09 iter # 3 total cpu time : 2383.0 secs av.it.: 27.3 thresh= 7.075E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-09 iter # 4 total cpu time : 2426.4 secs av.it.: 26.6 thresh= 3.263E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.414E-11 iter # 5 total cpu time : 2468.5 secs av.it.: 25.9 thresh= 3.761E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.344E-13 iter # 6 total cpu time : 2512.7 secs av.it.: 26.8 thresh= 3.667E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.086E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 2.472958201 0.000000000 0.000000000 ) ( 0.000000000 2.472958201 0.000000000 ) ( 0.000000000 0.000000000 2.472958201 ) Effective charges (d Force / dE) in cartesian axis atom 1 Na Ex ( 1.09924 0.00000 0.00000 ) Ey ( 0.00000 1.09924 0.00000 ) Ez ( 0.00000 0.00000 1.09924 ) atom 2 Na Ex ( 1.09924 0.00000 0.00000 ) Ey ( 0.00000 1.09922 0.00000 ) Ez ( 0.00000 0.00000 1.09922 ) atom 3 Na Ex ( 1.09922 0.00000 0.00000 ) Ey ( 0.00000 1.09924 0.00000 ) Ez ( 0.00000 0.00000 1.09922 ) atom 4 Na Ex ( 1.09922 0.00000 0.00000 ) Ey ( 0.00000 1.09922 0.00000 ) Ez ( 0.00000 0.00000 1.09924 ) atom 5 Cl Ex ( -1.11106 0.00000 0.00000 ) Ey ( 0.00000 -1.11106 0.00000 ) Ez ( 0.00000 0.00000 -1.11106 ) atom 6 Cl Ex ( -1.11114 0.00000 0.00000 ) Ey ( 0.00000 -1.11198 0.00000 ) Ez ( 0.00000 0.00000 -1.11198 ) atom 7 Cl Ex ( -1.11198 0.00000 0.00000 ) Ey ( 0.00000 -1.11114 0.00000 ) Ez ( 0.00000 0.00000 -1.11198 ) atom 8 Cl Ex ( -1.11198 0.00000 0.00000 ) Ey ( 0.00000 -1.11198 0.00000 ) Ez ( 0.00000 0.00000 -1.11114 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 1.098704 [THz] = 36.648806 [cm-1] freq ( 2) = 1.098704 [THz] = 36.648806 [cm-1] freq ( 3) = 1.098704 [THz] = 36.648806 [cm-1] freq ( 4) = 2.708609 [THz] = 90.349460 [cm-1] freq ( 5) = 2.708609 [THz] = 90.349460 [cm-1] freq ( 6) = 2.708609 [THz] = 90.349460 [cm-1] freq ( 7) = 2.715042 [THz] = 90.564063 [cm-1] freq ( 8) = 2.715042 [THz] = 90.564063 [cm-1] freq ( 9) = 2.715042 [THz] = 90.564063 [cm-1] freq ( 10) = 4.355889 [THz] = 145.296826 [cm-1] freq ( 11) = 4.355889 [THz] = 145.296826 [cm-1] freq ( 12) = 4.355889 [THz] = 145.296826 [cm-1] freq ( 13) = 4.563478 [THz] = 152.221241 [cm-1] freq ( 14) = 4.563478 [THz] = 152.221241 [cm-1] freq ( 15) = 4.563478 [THz] = 152.221241 [cm-1] freq ( 16) = 4.684670 [THz] = 156.263775 [cm-1] freq ( 17) = 4.684670 [THz] = 156.263775 [cm-1] freq ( 18) = 4.684670 [THz] = 156.263775 [cm-1] freq ( 19) = 4.955017 [THz] = 165.281577 [cm-1] freq ( 20) = 4.955017 [THz] = 165.281577 [cm-1] freq ( 21) = 4.955017 [THz] = 165.281577 [cm-1] freq ( 22) = 5.095191 [THz] = 169.957274 [cm-1] freq ( 23) = 5.095191 [THz] = 169.957274 [cm-1] freq ( 24) = 5.095191 [THz] = 169.957274 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 36.6 [cm-1] --> T_1u G_15 G_4- I freq ( 4 - 6) = 90.3 [cm-1] --> T_2u G_25 G_5- freq ( 7 - 9) = 90.6 [cm-1] --> T_1u G_15 G_4- I freq ( 10 - 12) = 145.3 [cm-1] --> T_1u G_15 G_4- I freq ( 13 - 15) = 152.2 [cm-1] --> T_1u G_15 G_4- I freq ( 16 - 18) = 156.3 [cm-1] --> T_2u G_25 G_5- freq ( 19 - 21) = 165.3 [cm-1] --> T_1u G_15 G_4- I freq ( 22 - 24) = 170.0 [cm-1] --> T_1u G_15 G_4- I PHONON : 37m26.06s CPU 41m53.10s WALL INITIALIZATION: phq_setup : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 11.31s CPU 11.80s WALL ( 1 calls) phq_init : 11.31s CPU 11.80s WALL ( 1 calls) set_drhoc : 0.41s CPU 0.41s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) dvanqq : 0.79s CPU 0.79s WALL ( 1 calls) drho : 9.66s CPU 10.14s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 231.28s CPU 260.53s WALL ( 1 calls) dielec : 0.01s CPU 0.03s WALL ( 1 calls) zstar_eu : 45.23s CPU 48.31s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.50s CPU 0.52s WALL ( 1 calls) phqscf : 1957.25s CPU 2191.24s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 1957.25s CPU 2191.24s WALL ( 1 calls) solve_linter : 1954.55s CPU 2188.36s WALL ( 8 calls) drhodv : 2.69s CPU 2.76s WALL ( 8 calls) dynmat0 : 0.50s CPU 0.52s WALL ( 1 calls) dynmat_us : 0.19s CPU 0.19s WALL ( 1 calls) d2ionq : 0.03s CPU 0.03s WALL ( 1 calls) dynmatcc : 0.28s CPU 0.29s WALL ( 1 calls) dynmat_us : 0.19s CPU 0.19s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1957.25s CPU 2191.24s WALL ( 1 calls) solve_linter : 1954.55s CPU 2188.36s WALL ( 8 calls) solve_linter : 1954.55s CPU 2188.36s WALL ( 8 calls) dvqpsi_us : 21.65s CPU 23.86s WALL ( 960 calls) ortho : 8.57s CPU 9.23s WALL ( 3480 calls) cgsolve : 1933.54s CPU 2143.85s WALL ( 3480 calls) incdrhoscf : 65.39s CPU 75.73s WALL ( 3480 calls) addusddens : 2.03s CPU 2.11s WALL ( 60 calls) vpsifft : 45.19s CPU 50.36s WALL ( 2640 calls) dv_of_drho : 2.05s CPU 2.56s WALL ( 174 calls) mix_pot : 0.85s CPU 1.91s WALL ( 57 calls) psymdvscf : 53.13s CPU 54.34s WALL ( 52 calls) newdq : 4.06s CPU 4.12s WALL ( 57 calls) adddvscf : 4.46s CPU 4.63s WALL ( 2880 calls) drhodvus : 0.03s CPU 0.04s WALL ( 8 calls) dvqpsi_us : 21.65s CPU 23.86s WALL ( 960 calls) dvqpsi_us_on : 5.03s CPU 5.22s WALL ( 960 calls) cgsolve : 1933.54s CPU 2143.85s WALL ( 3480 calls) ch_psi : 1855.46s CPU 2067.24s WALL ( 107294 calls) ch_psi : 1855.46s CPU 2067.24s WALL ( 107294 calls) h_psiq : 1589.26s CPU 1774.95s WALL ( 107294 calls) last : 237.95s CPU 255.04s WALL ( 107294 calls) h_psiq : 1589.26s CPU 1774.95s WALL ( 107294 calls) firstfft : 703.09s CPU 762.54s WALL ( 2709650 calls) secondfft : 638.03s CPU 724.92s WALL ( 2709650 calls) add_vuspsi : 63.87s CPU 63.75s WALL ( 107294 calls) incdrhoscf : 65.39s CPU 75.73s WALL ( 3480 calls) addusdbec : 3.32s CPU 3.34s WALL ( 3960 calls) drhodvus : 0.03s CPU 0.04s WALL ( 8 calls) General routines calbec : 156.15s CPU 168.19s WALL ( 235788 calls) fft : 3.34s CPU 3.86s WALL ( 3904 calls) ffts : 0.66s CPU 0.82s WALL ( 1176 calls) fftw : 1426.30s CPU 1568.29s WALL ( 5903780 calls) davcio : 3.55s CPU 34.64s WALL ( 16934 calls) write_rec : 0.13s CPU 1.76s WALL ( 65 calls) PHONON : 37m26.06s CPU 41m53.10s WALL This run was terminated on: 15:37: 1 14Sep2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= phonopy-2.13.1/example/NaCl-QE/README000066400000000000000000000021211420207747400167300ustar00rootroot00000000000000This is an example of QE-PW interface. To create supercells with displacements: % phonopy --qe -c NaCl.in -d --dim="2 2 2" A perfect 2x2x2 supercell (supercell.in) and two 2x2x2 supercells (supercell-xxx.in) of the conventional unit cell written in NaCl.in are created. In addition, disp.yaml file is created. After force calculations with the crystal structures in supercell-xxx.in, it is needed to create FORCE_SETS file by % phonopy --qe -f NaCl-001.out NaCl-002.out Here .out files are the output of the PW calculations and are supposed to contain the forces on atoms calculated by PW. The disp.yaml file has to be put in the current directory. Now you can run phonon calculation, e.g., % phonopy --qe -c NaCl.in -p band.conf Non-analytical term correction can be applied using --nac option by % phonopy --qe --nac -c NaCl.in -p band.conf BORN file is created running DFPT calculation using ph.x (phonon) code in the quantum espresso package. The details of howto are found in the phonopy documentation. The input and output files of the ph.x DFPT calculation are NaCl.ph.in and NaCl.ph.out. phonopy-2.13.1/example/NaCl-QE/band.conf000066400000000000000000000002121420207747400176220ustar00rootroot00000000000000DIM = 2 2 2 PRIMITIVE_AXIS = 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5 phonopy-2.13.1/example/NaCl-QE/disp.yaml000066400000000000000000000173751420207747400177140ustar00rootroot00000000000000natom: 64 displacements: - atom: 1 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0200000000000000, 0.0000000000000000, 0.0000000000000000 ] - atom: 33 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0200000000000000, 0.0000000000000000, 0.0000000000000000 ] lattice: - [ 21.506222854443202, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.506222854443202, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.506222854443202 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 phonopy-2.13.1/example/NaCl-QE/header.in000066400000000000000000000004761420207747400176430ustar00rootroot00000000000000 &control calculation = 'scf' tprnfor = .true. tstress = .true. pseudo_dir = '/home/togo/espresso/pseudo/' disk_io = 'none' / &system ibrav = 0 nat = 64 ntyp = 2 ecutwfc = 70.0 / &electrons diagonalization = 'david' conv_thr = 1.0d-9 / K_POINTS automatic 2 2 2 1 1 1 phonopy-2.13.1/example/NaCl-VASPdfpt/000077500000000000000000000000001420207747400171765ustar00rootroot00000000000000phonopy-2.13.1/example/NaCl-VASPdfpt/FORCE_CONSTANTS000066400000000000000000032200051420207747400214150ustar00rootroot00000000000000 64 1 1 1.843366247800000 -0.000000000000000 -0.000000000000000 -0.000000000000000 1.843366247800000 -0.000000000000000 -0.000000000000000 -0.000000000000000 1.843366247800000 1 2 -0.304683481300000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.004622599300000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.004622599300000 1 3 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0.073001272300000 64 38 -0.131250551300000 0.192490290850000 -0.000000000000000 0.192490290850000 -0.131250551300000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.073001272300000 64 39 -0.131250551300000 0.192490290850000 -0.000000000000000 0.192490290850000 -0.131250551300000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.073001272300000 64 40 -0.131250551300000 -0.192490290850000 -0.000000000000000 -0.192490290850000 -0.131250551300000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.073001272300000 64 41 0.001021046400000 -0.000000000000000 0.016611503150000 -0.000000000000000 -0.046814977440000 -0.000000000000000 0.016611503150000 -0.000000000000000 0.001021046400000 64 42 0.001021046400000 -0.000000000000000 -0.016611503150000 -0.000000000000000 -0.046814977440000 -0.000000000000000 -0.016611503150000 -0.000000000000000 0.001021046400000 64 43 -0.131250551300000 -0.000000000000000 0.192490290850000 -0.000000000000000 0.073001272300000 -0.000000000000000 0.192490290850000 -0.000000000000000 -0.131250551300000 64 44 -0.131250551300000 -0.000000000000000 -0.192490290850000 -0.000000000000000 0.073001272300000 -0.000000000000000 -0.192490290850000 -0.000000000000000 -0.131250551300000 64 45 0.001021046400000 -0.000000000000000 -0.016611503150000 -0.000000000000000 -0.046814977440000 -0.000000000000000 -0.016611503150000 -0.000000000000000 0.001021046400000 64 46 0.001021046400000 -0.000000000000000 0.016611503150000 -0.000000000000000 -0.046814977440000 -0.000000000000000 0.016611503150000 -0.000000000000000 0.001021046400000 64 47 -0.131250551300000 -0.000000000000000 -0.192490290850000 -0.000000000000000 0.073001272300000 -0.000000000000000 -0.192490290850000 -0.000000000000000 -0.131250551300000 64 48 -0.131250551300000 -0.000000000000000 0.192490290850000 -0.000000000000000 0.073001272300000 -0.000000000000000 0.192490290850000 -0.000000000000000 -0.131250551300000 64 49 -0.046814977440000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.001021046400000 0.016611503150000 -0.000000000000000 0.016611503150000 0.001021046400000 64 50 0.073001272300000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.131250551300000 0.192490290850000 -0.000000000000000 0.192490290850000 -0.131250551300000 64 51 -0.046814977440000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.001021046400000 -0.016611503150000 -0.000000000000000 -0.016611503150000 0.001021046400000 64 52 0.073001272300000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.131250551300000 -0.192490290850000 -0.000000000000000 -0.192490290850000 -0.131250551300000 64 53 -0.046814977440000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.001021046400000 -0.016611503150000 -0.000000000000000 -0.016611503150000 0.001021046400000 64 54 0.073001272300000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.131250551300000 -0.192490290850000 -0.000000000000000 -0.192490290850000 -0.131250551300000 64 55 -0.046814977440000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.001021046400000 0.016611503150000 -0.000000000000000 0.016611503150000 0.001021046400000 64 56 0.073001272300000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.131250551300000 0.192490290850000 -0.000000000000000 0.192490290850000 -0.131250551300000 64 57 -0.015887907420000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.015887907420000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.015887907420000 64 58 0.015687952500000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.057823133940000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.057823133940000 64 59 -0.057823133940000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.015687952500000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.057823133940000 64 60 0.046590205420000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.046590205420000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.116279812990000 64 61 -0.057823133940000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.057823133940000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.015687952500000 64 62 0.046590205420000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.116279812990000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.046590205420000 64 63 -0.116279812990000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.046590205420000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.046590205420000 64 64 2.314421474200000 -0.000000000000000 -0.000000000000000 -0.000000000000000 2.314421474200000 -0.000000000000000 -0.000000000000000 -0.000000000000000 2.314421474200000 phonopy-2.13.1/example/NaCl-VASPdfpt/OUTCAR000066400000000000000000064302231420207747400201300ustar00rootroot00000000000000 vasp.5.2.11 25Nov10 complex executed on LinuxIFC date 2011.05.26 09:58:57 running on 8 nodes distr: one band on 1 nodes, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Na_pv 05Jan2001 POTCAR: PAW_PBE Cl 17Jan2003 POTCAR: PAW_PBE Na_pv 05Jan2001 VRHFIN =Na: p6s1 LEXCH = PE EATOM = 766.0439 eV, 56.3026 Ry TITEL = PAW_PBE Na_pv 05Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.800 partial core radius POMASS = 22.990; ZVAL = 7.000 mass and valenz RCORE = 2.200 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 259.561; ENMIN = 194.671 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 368.056 DEXC = -.009 RMAX = 2.862 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.259 radius for radial grids QCUT = -4.368; QGAM = 8.735 optimization parameters Description l E TYP RCUT TYP RCUT 1 .000 23 2.000 1 .500 23 2.000 0 .000 23 2.200 0 1.000 23 2.200 2 -.100 23 2.000 local pseudopotential read in partial core-charges read in atomic valenz-charges read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 17Jan2003 VRHFIN =Cl: s2p5 LEXCH = PE EATOM = 409.7259 eV, 30.1140 Ry TITEL = PAW_PBE Cl 17Jan2003 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 35.453; ZVAL = 7.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.100; RWIGS = 1.111 wigner-seitz radius (au A) ENMAX = 280.000; ENMIN = 196.854 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 356.192 DEXC = .000 RMAX = 2.846 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.020 radius for radial grids QCUT = -4.392; QGAM = 8.784 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.900 0 .000 23 1.900 1 .000 23 1.900 1 .000 23 1.900 2 .000 23 1.900 local pseudopotential read in partial core-charges read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- PAW_PBE Na_pv 05Jan2001 : energy of atom 1 EATOM= -766.0439 kinetic energy error for atom= 0.0201 (will be added to EATOM!!) PAW_PBE Cl 17Jan2003 : energy of atom 2 EATOM= -409.7259 kinetic energy error for atom= 0.0150 (will be added to EATOM!!) POSCAR: Na Cl positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.000- 2 0.500 0.000 0.000- 3 0.000 0.500 0.000- 4 0.500 0.500 0.000- 5 0.000 0.000 0.500- 6 0.500 0.000 0.500- 7 0.000 0.500 0.500- 8 0.500 0.500 0.500- 9 0.000 0.250 0.250- 10 0.500 0.250 0.250- 11 0.000 0.750 0.250- 12 0.500 0.750 0.250- 13 0.000 0.250 0.750- 14 0.500 0.250 0.750- 15 0.000 0.750 0.750- 16 0.500 0.750 0.750- 17 0.250 0.000 0.250- 18 0.750 0.000 0.250- 19 0.250 0.500 0.250- 20 0.750 0.500 0.250- 21 0.250 0.000 0.750- 22 0.750 0.000 0.750- 23 0.250 0.500 0.750- 24 0.750 0.500 0.750- 25 0.250 0.250 0.000- 26 0.750 0.250 0.000- 27 0.250 0.750 0.000- 28 0.750 0.750 0.000- 29 0.250 0.250 0.500- 30 0.750 0.250 0.500- 31 0.250 0.750 0.500- 32 0.750 0.750 0.500- 33 0.250 0.250 0.250- 34 0.750 0.250 0.250- 35 0.250 0.750 0.250- 36 0.750 0.750 0.250- 37 0.250 0.250 0.750- 38 0.750 0.250 0.750- 39 0.250 0.750 0.750- 40 0.750 0.750 0.750- 41 0.250 0.000 0.000- 42 0.750 0.000 0.000- 43 0.250 0.500 0.000- 44 0.750 0.500 0.000- 45 0.250 0.000 0.500- 46 0.750 0.000 0.500- 47 0.250 0.500 0.500- 48 0.750 0.500 0.500- 49 0.000 0.250 0.000- 50 0.500 0.250 0.000- 51 0.000 0.750 0.000- 52 0.500 0.750 0.000- 53 0.000 0.250 0.500- 54 0.500 0.250 0.500- 55 0.000 0.750 0.500- 56 0.500 0.750 0.500- 57 0.000 0.000 0.250- 58 0.500 0.000 0.250- 59 0.000 0.500 0.250- 60 0.500 0.500 0.250- 61 0.000 0.000 0.750- 62 0.500 0.000 0.750- 63 0.000 0.500 0.750- 64 0.500 0.500 0.750- LATTYP: Found a simple cubic cell. ALAT = 11.3806029524 Lattice vectors: A1 = ( 11.3806029524, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 11.3806029524, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 11.3806029524) Subroutine PRICEL returns following result: LATTYP: Found a face centered cubic cell. ALAT = 5.6903014762 Lattice vectors: A1 = ( 2.8451507381, 2.8451507381, 0.0000000000) A2 = ( 2.8451507381, 0.0000000000, -2.8451507381) A3 = ( 0.0000000000, 2.8451507381, -2.8451507381) 32 primitive cells build up your supercell. Analysis of symmetry for initial positions (statically): Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial space group operations (whereof 48 operations were pure point group operations) and found also 32 'primitive' translations The dynamic configuration has the point symmetry O_h . KPOINTS: Automatic mesh Automatic generation of k-mesh. Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.250000 0.250000 0.250000 8.000000 Following cartesian coordinates: Coordinates Weight 0.021967 0.021967 0.021967 8.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 8 k-points in 1st BZ the following 8 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.250000 0.250000 0.250000 1 -0.250000 -0.250000 -0.250000 1 -0.250000 0.250000 0.250000 1 0.250000 -0.250000 -0.250000 1 -0.250000 -0.250000 0.250000 1 0.250000 0.250000 -0.250000 1 0.250000 -0.250000 0.250000 1 -0.250000 0.250000 -0.250000 1 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 272 number of dos NEDOS = 301 number of ions NIONS = 64 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 262144 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 41096 dimension x,y,z NGX = 64 NGY = 64 NGZ = 64 dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 128 support grid NGXF= 256 NGYF= 256 NGZF= 256 ions per type = 32 32 NGX,Y,Z is equivalent to a cutoff of 9.35, 9.35, 9.35 a.u. NGXF,Y,Z is equivalent to a cutoff of 18.70, 18.70, 18.70 a.u. I would recommend the setting: dimension x,y,z NGX = 64 NGY = 64 NGZ = 64 SYSTEM = unknown system POSCAR = Na Cl Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 300.0 eV 22.05 Ry 4.70 a.u. 16.07 16.07 16.07*2*pi/ulx,y,z ENINI = 300.0 initial cutoff ENAUG = 368.1 eV augmentation charge cutoff NELM = 60; NELMIN= 5; NELMDL= -5 # of ELM steps EDIFF = 0.1E-07 stopping-criterion for ELM LREAL = F real-space projection LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-06 stopping-criterion for IOM NSW = 1 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = 8 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.296E-26a.u. NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 22.99 35.45 Ionic Valenz ZVAL = 7.00 7.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 448.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= T optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.93E-11 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 23.03 155.42 Fermi-wavevector in a.u.,A,eV,Ry = 1.100700 2.080021 16.484004 1.211540 Thomas-Fermi vector in A = 2.237115 Write flags LWAVE = F write WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT) Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 0 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency RTIME = 0.100 relaxation time in fs Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field -------------------------------------------------------------------------------------------------------- linear response using symmetry charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 48 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 300.00 volume of cell : 1473.99 direct lattice vectors reciprocal lattice vectors 11.380602952 0.000000000 0.000000000 0.087868807 0.000000000 0.000000000 0.000000000 11.380602952 0.000000000 0.000000000 0.087868807 0.000000000 0.000000000 0.000000000 11.380602952 0.000000000 0.000000000 0.087868807 length of vectors 11.380602952 11.380602952 11.380602952 0.087868807 0.087868807 0.087868807 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.02196720 0.02196720 0.02196720 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.25000000 0.25000000 0.25000000 1.000 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.00000000 0.50000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.00000000 0.25000000 0.25000000 0.50000000 0.25000000 0.25000000 0.00000000 0.75000000 0.25000000 0.50000000 0.75000000 0.25000000 0.00000000 0.25000000 0.75000000 0.50000000 0.25000000 0.75000000 0.00000000 0.75000000 0.75000000 0.50000000 0.75000000 0.75000000 0.25000000 0.00000000 0.25000000 0.75000000 0.00000000 0.25000000 0.25000000 0.50000000 0.25000000 0.75000000 0.50000000 0.25000000 0.25000000 0.00000000 0.75000000 0.75000000 0.00000000 0.75000000 0.25000000 0.50000000 0.75000000 0.75000000 0.50000000 0.75000000 0.25000000 0.25000000 0.00000000 0.75000000 0.25000000 0.00000000 0.25000000 0.75000000 0.00000000 0.75000000 0.75000000 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0.00000000 0.50000000 0.25000000 0.50000000 0.50000000 0.25000000 0.00000000 0.00000000 0.75000000 0.50000000 0.00000000 0.75000000 0.00000000 0.50000000 0.75000000 0.50000000 0.50000000 0.75000000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 5.69030148 0.00000000 0.00000000 0.00000000 5.69030148 0.00000000 5.69030148 5.69030148 0.00000000 0.00000000 0.00000000 5.69030148 5.69030148 0.00000000 5.69030148 0.00000000 5.69030148 5.69030148 5.69030148 5.69030148 5.69030148 0.00000000 2.84515074 2.84515074 5.69030148 2.84515074 2.84515074 0.00000000 8.53545221 2.84515074 5.69030148 8.53545221 2.84515074 0.00000000 2.84515074 8.53545221 5.69030148 2.84515074 8.53545221 0.00000000 8.53545221 8.53545221 5.69030148 8.53545221 8.53545221 2.84515074 0.00000000 2.84515074 8.53545221 0.00000000 2.84515074 2.84515074 5.69030148 2.84515074 8.53545221 5.69030148 2.84515074 2.84515074 0.00000000 8.53545221 8.53545221 0.00000000 8.53545221 2.84515074 5.69030148 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5.69030148 2.84515074 5.69030148 0.00000000 8.53545221 5.69030148 5.69030148 8.53545221 5.69030148 0.00000000 0.00000000 2.84515074 5.69030148 0.00000000 2.84515074 0.00000000 5.69030148 2.84515074 5.69030148 5.69030148 2.84515074 0.00000000 0.00000000 8.53545221 5.69030148 0.00000000 8.53545221 0.00000000 5.69030148 8.53545221 5.69030148 5.69030148 8.53545221 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.25000.25000.2500 plane waves: 17422 maximum and minimum number of plane-waves per node : 17422 17422 maximum number of plane-waves: 17422 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 15 IXMIN= -16 IYMIN= -16 IZMIN= -16 NGX is ok and might be reduce to 64 NGY is ok and might be reduce to 64 NGZ is ok and might be reduce to 64 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP on root node 124982. kBytes ======================================================================== base : 30000. kBytes nonl-proj : 20072. kBytes fftplans : 39562. kBytes grid : 25395. kBytes one-center: 196. kBytes wavefun : 9757. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =128 NGY =128 NGZ =128) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 448.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4993 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.156 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.02: real time 0.02 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.72: real time 0.73 SETDIJ: cpu time 0.48: real time 0.47 EDDAV: cpu time 7.52: real time 7.56 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 8.72: real time 8.78 eigenvalue-minimisations : 600 total energy-change (2. order) : 0.4081242E+04 (-0.1636403E+05) number of electron 448.0000000 magnetization augmentation part 448.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9185.63326179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1431.91611847 PAW double counting = 21065.31730818 -23903.28520446 entropy T*S EENTRO = -0.21481369 eigenvalues EBANDS = -1102.68485878 atomic energy EATOM = 37623.51160799 --------------------------------------------------- free energy TOTEN = 4081.24164692 eV energy without entropy = 4081.45646060 energy(sigma->0) = 4081.34905376 -------------------------------------------------------------------------------------------------------- E-fermi : 15.5570 XC(G=0): -8.3739 alpha+bet : -7.9814 k-point 1 : 0.2500 0.2500 0.2500 band No. band energies occupation 1 -16.7007 2.00000 2 -16.5045 2.00000 3 -16.3696 2.00000 4 -16.1517 2.00000 5 -16.1051 2.00000 6 -16.0673 2.00000 7 -15.9541 2.00000 8 -15.8718 2.00000 9 -15.7586 2.00000 10 -15.6526 2.00000 11 -15.5767 2.00000 12 -15.5308 2.00000 13 -15.4756 2.00000 14 -15.4204 2.00000 15 -15.3368 2.00000 16 -15.2668 2.00000 17 -15.1825 2.00000 18 -15.0934 2.00000 19 -15.0404 2.00000 20 -14.9916 2.00000 21 -14.9353 2.00000 22 -14.8033 2.00000 23 -14.7883 2.00000 24 -14.7139 2.00000 25 -14.6603 2.00000 26 -14.5919 2.00000 27 -14.4940 2.00000 28 -14.4725 2.00000 29 -14.4045 2.00000 30 -14.3019 2.00000 31 -14.2793 2.00000 32 -14.2449 2.00000 33 -14.1731 2.00000 34 -14.1575 2.00000 35 -14.0711 2.00000 36 -13.9730 2.00000 37 -13.9130 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18.7865 0.00000 242 18.9132 0.00000 243 19.2558 0.00000 244 19.6335 0.00000 245 19.8064 0.00000 246 19.9343 0.00000 247 20.1430 0.00000 248 20.6223 0.00000 249 20.9625 0.00000 250 21.4010 0.00000 251 21.6042 0.00000 252 22.1982 0.00000 253 22.4678 0.00000 254 22.7532 0.00000 255 23.5895 0.00000 256 24.0348 0.00000 257 24.2810 0.00000 258 24.8153 0.00000 259 25.4174 0.00000 260 25.7274 0.00000 261 26.1741 0.00000 262 26.5720 0.00000 263 27.1658 0.00000 264 28.2246 0.00000 265 29.1519 0.00000 266 30.1385 0.00000 267 30.3920 0.00000 268 31.2776 0.00000 269 32.3249 0.00000 270 33.6885 0.00000 271 34.3446 0.00000 272 35.4904 0.00000 ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 7.80: real time 7.84 DOS: cpu time 0.01: real time 0.00 -------------------------------------------- LOOP: cpu time 7.82: real time 7.85 eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3801645E+04 (-0.3667033E+04) number of electron 448.0000000 magnetization augmentation part 448.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9185.63326179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1431.91611847 PAW double counting = 21065.31730818 -23903.28520446 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -4904.54508908 atomic energy EATOM = 37623.51160799 --------------------------------------------------- free energy TOTEN = 279.59623030 eV energy without entropy = 279.59623030 energy(sigma->0) = 279.59623030 -------------------------------------------------------------------------------------------------------- E-fermi : 3.2610 XC(G=0): -8.3739 alpha+bet : -7.9814 k-point 1 : 0.2500 0.2500 0.2500 band No. band energies occupation 1 -20.7707 2.00000 2 -20.7616 2.00000 3 -20.7601 2.00000 4 -20.7532 2.00000 5 -20.7504 2.00000 6 -20.7416 2.00000 7 -20.7394 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258 11.6731 0.00000 259 11.8021 0.00000 260 11.9786 0.00000 261 12.0456 0.00000 262 12.3652 0.00000 263 12.5071 0.00000 264 13.0292 0.00000 265 13.1554 0.00000 266 13.3415 0.00000 267 13.6568 0.00000 268 13.8204 0.00000 269 14.1541 0.00000 270 14.8750 0.00000 271 15.1190 0.00000 272 15.4813 0.00000 ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 7.79: real time 7.83 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 7.79: real time 7.83 eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4823483E+03 (-0.4794872E+03) number of electron 448.0000000 magnetization augmentation part 448.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9185.63326179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1431.91611847 PAW 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----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 7.86: real time 7.91 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 7.87: real time 7.92 eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1963608E+02 (-0.1954831E+02) number of electron 448.0000000 magnetization augmentation part 448.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9185.63326179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1431.91611847 PAW double counting = 21065.31730818 -23903.28520446 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -5406.52945119 atomic energy EATOM = 37623.51160799 --------------------------------------------------- free energy TOTEN = -222.38813181 eV energy without entropy = -222.38813181 energy(sigma->0) = 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eigenvalue-minimisations : 816 total energy-change (2. order) :-0.9282608E+00 (-0.9281479E+00) number of electron 447.9999923 magnetization augmentation part 111.8540059 magnetization Broyden mixing: rms(total) = 0.10569E+01 rms(broyden)= 0.10565E+01 rms(prec ) = 0.15931E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9185.63326179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1431.91611847 PAW double counting = 21065.31730818 -23903.28520446 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -5407.45771200 atomic energy EATOM = 37623.51160799 --------------------------------------------------- free energy TOTEN = -223.31639262 eV energy without entropy = -223.31639262 energy(sigma->0) = -223.31639262 -------------------------------------------------------------------------------------------------------- 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order) : 0.6320661E+01 (-0.1521289E+01) number of electron 447.9999924 magnetization augmentation part 112.7066975 magnetization Broyden mixing: rms(total) = 0.47069E+00 rms(broyden)= 0.47054E+00 rms(prec ) = 0.67257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9282.79579574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1443.46952710 PAW double counting = 21459.12058427 -24296.43204403 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -5316.18436171 atomic energy EATOM = 37623.51160799 --------------------------------------------------- free energy TOTEN = -216.99573113 eV energy without entropy = -216.99573113 energy(sigma->0) = -216.99573113 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-------------------------------------------- LOOP: cpu time 10.36: real time 10.42 eigenvalue-minimisations : 656 total energy-change (2. order) : 0.3641354E+00 (-0.2961655E+00) number of electron 447.9999924 magnetization augmentation part 113.0662167 magnetization Broyden mixing: rms(total) = 0.25982E+00 rms(broyden)= 0.25974E+00 rms(prec ) = 0.32157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0455 1.4018 2.6893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9318.36726352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1449.87287294 PAW double counting = 21631.05634590 -24472.67628558 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -5282.34362443 atomic energy EATOM = 37623.51160799 --------------------------------------------------- free energy TOTEN = -216.63159571 eV energy without entropy = -216.63159571 energy(sigma->0) = -216.63159571 -------------------------------------------------------------------------------------------------------- E-fermi : 0.1168 XC(G=0): -8.1485 alpha+bet : -7.9814 k-point 1 : 0.2500 0.2500 0.2500 band No. band energies occupation 1 -21.5175 2.00000 2 -21.5175 2.00000 3 -21.5175 2.00000 4 -21.5159 2.00000 5 -21.5129 2.00000 6 -21.5129 2.00000 7 -21.5129 2.00000 8 -21.5125 2.00000 9 -21.5125 2.00000 10 -21.5125 2.00000 11 -21.5125 2.00000 12 -21.5125 2.00000 13 -21.5125 2.00000 14 -21.5107 2.00000 15 -21.5107 2.00000 16 -21.5107 2.00000 17 -21.5098 2.00000 18 -21.5098 2.00000 19 -21.5098 2.00000 20 -21.5098 2.00000 21 -21.5098 2.00000 22 -21.5098 2.00000 23 -21.5096 2.00000 24 -21.5096 2.00000 25 -21.5096 2.00000 26 -21.5090 2.00000 27 -21.5090 2.00000 28 -21.5090 2.00000 29 -21.5041 2.00000 30 -21.5041 2.00000 31 -21.5041 2.00000 32 -21.5041 2.00000 33 -21.5041 2.00000 34 -21.5041 2.00000 35 -21.5035 2.00000 36 -21.5035 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MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 9.71: real time 9.76 eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1886510E+00 (-0.3237876E-01) number of electron 447.9999924 magnetization augmentation part 113.0466808 magnetization Broyden mixing: rms(total) = 0.24973E-01 rms(broyden)= 0.24969E-01 rms(prec ) = 0.30634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5998 2.6912 1.3888 0.7193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9309.17972447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1452.79651873 PAW double counting = 21642.27941831 -24490.83984251 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -5287.70297576 atomic energy EATOM = 37623.51160799 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9.03: real time 9.07 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.07: real time 1.07 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 11.30: real time 11.36 eigenvalue-minimisations : 768 total energy-change (2. order) :-0.3856762E-02 (-0.1318245E-02) number of electron 447.9999924 magnetization augmentation part 113.0551671 magnetization Broyden mixing: rms(total) = 0.17176E-01 rms(broyden)= 0.17174E-01 rms(prec ) = 0.20112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8908 1.1443 1.3338 2.8175 2.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9309.68744335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1452.87602787 PAW double counting = 21640.84812625 -24489.21857815 entropy T*S EENTRO = 0.00000000 eigenvalues 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SETDIJ: cpu time 0.48: real time 0.48 EDDAV: cpu time 7.73: real time 7.75 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.07: real time 1.07 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 10.00: real time 10.05 eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4080947E-02 (-0.6721526E-03) number of electron 447.9999924 magnetization augmentation part 113.0690780 magnetization Broyden mixing: rms(total) = 0.38122E-02 rms(broyden)= 0.38088E-02 rms(prec ) = 0.47603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7761 2.9946 2.5387 1.2754 1.1454 0.9262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9309.51218142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1452.89325613 PAW double counting = 21629.96698023 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--------------------------------------- POTLOK: cpu time 0.71: real time 0.72 SETDIJ: cpu time 0.47: real time 0.47 EDDAV: cpu time 8.61: real time 8.64 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.07: real time 1.07 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 10.87: real time 10.92 eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1043778E-03 (-0.2840770E-04) number of electron 447.9999924 magnetization augmentation part 113.0665644 magnetization Broyden mixing: rms(total) = 0.65532E-03 rms(broyden)= 0.65528E-03 rms(prec ) = 0.81273E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8328 3.0874 2.5131 1.9597 1.2495 1.2495 0.9373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9309.10291405 -exchange EXHF = 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0.00000 ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.71: real time 0.72 SETDIJ: cpu time 0.48: real time 0.47 EDDAV: cpu time 8.60: real time 8.64 DOS: cpu time 0.01: real time 0.00 CHARGE: cpu time 1.05: real time 1.07 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 10.86: real time 10.93 eigenvalue-minimisations : 712 total energy-change (2. order) :-0.6714312E-05 (-0.2507136E-05) number of electron 447.9999924 magnetization augmentation part 113.0653980 magnetization Broyden mixing: rms(total) = 0.23822E-03 rms(broyden)= 0.23806E-03 rms(prec ) = 0.29226E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9290 3.2638 2.9671 2.1984 1.6382 1.3249 0.9591 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9309.18938453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1452.87060336 PAW double counting = 21627.91979199 -24476.39300190 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -5287.86266342 atomic energy EATOM = 37623.51160799 --------------------------------------------------- free energy TOTEN = -216.82829551 eV energy without entropy = -216.82829551 energy(sigma->0) = -216.82829551 -------------------------------------------------------------------------------------------------------- E-fermi : 0.1317 XC(G=0): -8.0555 alpha+bet : -7.9814 k-point 1 : 0.2500 0.2500 0.2500 band No. band energies occupation 1 -21.6486 2.00000 2 -21.6486 2.00000 3 -21.6486 2.00000 4 -21.6470 2.00000 5 -21.6441 2.00000 6 -21.6441 2.00000 7 -21.6441 2.00000 8 -21.6438 2.00000 9 -21.6438 2.00000 10 -21.6438 2.00000 11 -21.6438 2.00000 12 -21.6438 2.00000 13 -21.6438 2.00000 14 -21.6421 2.00000 15 -21.6421 2.00000 16 -21.6421 2.00000 17 -21.6412 2.00000 18 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0.00000 269 8.5319 0.00000 270 8.5487 0.00000 271 8.6036 0.00000 272 8.6474 0.00000 ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.72: real time 0.72 SETDIJ: cpu time 0.47: real time 0.47 EDDAV: cpu time 8.32: real time 8.35 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 1.06: real time 1.07 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 10.59: real time 10.64 eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3906847E-05 (-0.4620716E-06) number of electron 447.9999924 magnetization augmentation part 113.0658671 magnetization Broyden mixing: rms(total) = 0.25721E-03 rms(broyden)= 0.25717E-03 rms(prec ) = 0.31165E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8167 3.2456 2.8663 2.4920 1.5826 1.2379 1.2379 0.9867 0.8843 Free energy of the ion-electron system (eV) 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447.9999924 magnetization augmentation part 113.0656126 magnetization Broyden mixing: rms(total) = 0.16247E-05 rms(broyden)= 0.16237E-05 rms(prec ) = 0.19056E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8062 3.2715 2.7624 2.7624 2.7193 2.4265 1.5257 1.2279 1.2279 0.9918 0.9417 0.9417 0.8751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 668.86209959 Ewald energy TEWEN = -22516.54734859 -1/2 Hartree DENC = -9309.23151712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1452.87043466 PAW double counting = 21628.01129743 -24476.46288576 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -5287.84198519 atomic energy EATOM = 37623.51160799 --------------------------------------------------- free energy TOTEN = -216.82829700 eV energy without entropy = -216.82829700 energy(sigma->0) = -216.82829700 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-.103E-12 0.248E-12 0.135E-12 -.302E-12 -.274E-11 0.905E-13 0.698E-14 0.285E-13 0.394E-24 0.580E-24 0.775E-25 -.528E-13 -.931E-13 0.223E-12 ----------------------------------------------------------------------------------------------- 0.148E-10 0.401E-10 0.533E-10 0.522E-13 0.639E-13 0.350E-13 0.352E-22 -.366E-22 0.126E-22 -.574E-12 0.599E-13 0.262E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 5.69030 0.00000 0.00000 0.000000 0.000000 0.000000 0.00000 5.69030 0.00000 0.000000 0.000000 0.000000 5.69030 5.69030 0.00000 0.000000 0.000000 0.000000 0.00000 0.00000 5.69030 0.000000 0.000000 0.000000 5.69030 0.00000 5.69030 0.000000 0.000000 0.000000 0.00000 5.69030 5.69030 0.000000 0.000000 0.000000 5.69030 5.69030 5.69030 0.000000 0.000000 0.000000 0.00000 2.84515 2.84515 0.000000 0.000000 0.000000 5.69030 2.84515 2.84515 0.000000 0.000000 0.000000 0.00000 8.53545 2.84515 0.000000 0.000000 0.000000 5.69030 8.53545 2.84515 0.000000 0.000000 0.000000 0.00000 2.84515 8.53545 0.000000 0.000000 0.000000 5.69030 2.84515 8.53545 0.000000 0.000000 0.000000 0.00000 8.53545 8.53545 0.000000 0.000000 0.000000 5.69030 8.53545 8.53545 0.000000 0.000000 0.000000 2.84515 0.00000 2.84515 0.000000 0.000000 0.000000 8.53545 0.00000 2.84515 0.000000 0.000000 0.000000 2.84515 5.69030 2.84515 0.000000 0.000000 0.000000 8.53545 5.69030 2.84515 0.000000 0.000000 0.000000 2.84515 0.00000 8.53545 0.000000 0.000000 0.000000 8.53545 0.00000 8.53545 0.000000 0.000000 0.000000 2.84515 5.69030 8.53545 0.000000 0.000000 0.000000 8.53545 5.69030 8.53545 0.000000 0.000000 0.000000 2.84515 2.84515 0.00000 0.000000 0.000000 0.000000 8.53545 2.84515 0.00000 0.000000 0.000000 0.000000 2.84515 8.53545 0.00000 0.000000 0.000000 0.000000 8.53545 8.53545 0.00000 0.000000 0.000000 0.000000 2.84515 2.84515 5.69030 0.000000 0.000000 0.000000 8.53545 2.84515 5.69030 0.000000 0.000000 0.000000 2.84515 8.53545 5.69030 0.000000 0.000000 0.000000 8.53545 8.53545 5.69030 0.000000 0.000000 0.000000 2.84515 2.84515 2.84515 0.000000 0.000000 0.000000 8.53545 2.84515 2.84515 0.000000 0.000000 0.000000 2.84515 8.53545 2.84515 0.000000 0.000000 0.000000 8.53545 8.53545 2.84515 0.000000 0.000000 0.000000 2.84515 2.84515 8.53545 0.000000 0.000000 0.000000 8.53545 2.84515 8.53545 0.000000 0.000000 0.000000 2.84515 8.53545 8.53545 0.000000 0.000000 0.000000 8.53545 8.53545 8.53545 0.000000 0.000000 0.000000 2.84515 0.00000 0.00000 0.000000 0.000000 0.000000 8.53545 0.00000 0.00000 0.000000 0.000000 0.000000 2.84515 5.69030 0.00000 0.000000 0.000000 0.000000 8.53545 5.69030 0.00000 0.000000 0.000000 0.000000 2.84515 0.00000 5.69030 0.000000 0.000000 0.000000 8.53545 0.00000 5.69030 0.000000 0.000000 0.000000 2.84515 5.69030 5.69030 0.000000 0.000000 0.000000 8.53545 5.69030 5.69030 0.000000 0.000000 0.000000 0.00000 2.84515 0.00000 0.000000 0.000000 0.000000 5.69030 2.84515 0.00000 0.000000 0.000000 0.000000 0.00000 8.53545 0.00000 0.000000 0.000000 0.000000 5.69030 8.53545 0.00000 0.000000 0.000000 0.000000 0.00000 2.84515 5.69030 0.000000 0.000000 0.000000 5.69030 2.84515 5.69030 0.000000 0.000000 0.000000 0.00000 8.53545 5.69030 0.000000 0.000000 0.000000 5.69030 8.53545 5.69030 0.000000 0.000000 0.000000 0.00000 0.00000 2.84515 0.000000 0.000000 0.000000 5.69030 0.00000 2.84515 0.000000 0.000000 0.000000 0.00000 5.69030 2.84515 0.000000 0.000000 0.000000 5.69030 5.69030 2.84515 0.000000 0.000000 0.000000 0.00000 0.00000 8.53545 0.000000 0.000000 0.000000 5.69030 0.00000 8.53545 0.000000 0.000000 0.000000 0.00000 5.69030 8.53545 0.000000 0.000000 0.000000 5.69030 5.69030 8.53545 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -216.828297 eV energy without entropy= -216.828297 energy(sigma->0) = -216.828297 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 1.20: real time 1.21 -------------------------------------------------------------------------------------------------------- Found 2 degrees of freedom: ---------------------------------------------- directions for atom 1: x directions for atom 33: x Linear response reoptimize wavefunctions Linear response: Degrees of freedom DOF = 2 Linear response progress: Degree of freedom: 1/ 2 LATTYP: Found a simple cubic cell. ALAT = 11.3806029524 Lattice vectors: A1 = ( 11.3806029524, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 11.3806029524, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 11.3806029524) Subroutine PRICEL returns following result: LATTYP: Found a face centered cubic cell. ALAT = 5.6903014762 Lattice vectors: A1 = ( 2.8451507381, 2.8451507381, 0.0000000000) A2 = ( 2.8451507381, 0.0000000000, -2.8451507381) A3 = ( 0.0000000000, 2.8451507381, -2.8451507381) 32 primitive cells build up your supercell. Analysis of symmetry for initial positions (statically): Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 8 space group operations (whereof 8 operations were pure point group operations) out of a pool of 48 trial space group operations (whereof 48 operations were pure point group operations) and found also 1 'primitive' translations The dynamic configuration has the point symmetry C_4v. ----------------------------------------- Iteration 4( 1) --------------------------------------- POT+DIJ: cpu time 2.59: real time 2.60 HAMIL1: cpu time 1.04: real time 1.04 LRDIAG: cpu time 1.58: real time 1.59 LRDIIS: cpu time 3.54: real time 3.55 LRDIAG: cpu time 1.50: real time 1.51 -------------------------------------------- LOOP: cpu time 10.25: real time 10.29 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.00555251 -V(xc)+E(xc) XCENC = 0.00733194 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.13119705 --------------------------------------------------- free energy TOTEN = -0.12941762 eV energy without entropy = -0.12941762 ----------------------------------------- Iteration 4( 2) --------------------------------------- POT+DIJ: cpu time 2.57: real time 2.59 HAMIL1: cpu time 1.06: real time 1.05 LRDIAG: cpu time 1.58: real time 1.59 LRDIIS: cpu time 4.74: real time 4.75 LRDIAG: cpu time 1.51: real time 1.51 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 13.43: real time 13.48 Broyden mixing: rms(total) = 0.20125E+00 rms(broyden)= 0.19943E+00 rms(prec ) = 0.23736E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.00555251 -V(xc)+E(xc) XCENC = 0.00733194 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.13884245 --------------------------------------------------- free energy TOTEN = -0.13706303 eV energy without entropy = -0.13706303 ----------------------------------------- Iteration 4( 3) --------------------------------------- POT+DIJ: cpu time 2.58: real time 2.59 HAMIL1: cpu time 1.03: real time 1.04 LRDIAG: cpu time 1.60: real time 1.59 LRDIIS: cpu time 5.59: real time 5.62 LRDIAG: cpu time 1.48: real time 1.48 MIXING: cpu time 0.02: real time 0.02 -------------------------------------------- LOOP: cpu time 14.23: real time 14.29 Broyden mixing: rms(total) = 0.55673E-01 rms(broyden)= 0.55204E-01 rms(prec ) = 0.84582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9194 0.9194 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.00550204 -V(xc)+E(xc) XCENC = 0.00724351 PAW double counting = 0.00000328 -0.00000379 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.13909469 --------------------------------------------------- free energy TOTEN = -0.13735373 eV energy without entropy = -0.13735373 ----------------------------------------- Iteration 4( 4) --------------------------------------- POT+DIJ: cpu time 2.58: real time 2.59 HAMIL1: cpu time 1.03: real time 1.03 LRDIAG: cpu time 1.60: real time 1.60 LRDIIS: cpu time 6.46: real time 6.49 LRDIAG: cpu time 1.48: real time 1.48 MIXING: cpu time 0.01: real time 0.02 -------------------------------------------- LOOP: cpu time 15.12: real time 15.17 Broyden mixing: rms(total) = 0.37611E-01 rms(broyden)= 0.37559E-01 rms(prec ) = 0.58123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 1.1598 1.6760 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.00549998 -V(xc)+E(xc) XCENC = 0.00724932 PAW double counting = 0.00000265 -0.00000309 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.13909415 --------------------------------------------------- free energy TOTEN = -0.13734526 eV energy without entropy = -0.13734526 ----------------------------------------- Iteration 4( 5) --------------------------------------- POT+DIJ: cpu time 2.58: real time 2.59 HAMIL1: cpu time 1.03: real time 1.04 LRDIAG: cpu time 1.60: real time 1.59 LRDIIS: cpu time 6.48: real time 6.51 LRDIAG: cpu time 1.48: real time 1.48 MIXING: cpu time 0.02: real time 0.02 -------------------------------------------- LOOP: cpu time 15.12: real time 15.19 Broyden mixing: rms(total) = 0.11702E-01 rms(broyden)= 0.11697E-01 rms(prec ) = 0.25448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6803 2.7581 1.1414 1.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.00547922 -V(xc)+E(xc) XCENC = 0.00726014 PAW double counting = 0.00000418 -0.00000430 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.13911481 --------------------------------------------------- free energy TOTEN = -0.13733401 eV energy without entropy = -0.13733401 ----------------------------------------- Iteration 4( 6) --------------------------------------- POT+DIJ: cpu time 2.59: real time 2.59 HAMIL1: cpu time 1.01: real time 1.02 LRDIAG: cpu time 1.60: real time 1.60 LRDIIS: cpu time 6.66: real time 6.70 LRDIAG: cpu time 1.47: real time 1.48 MIXING: cpu time 0.02: real time 0.02 -------------------------------------------- LOOP: cpu time 15.31: real time 15.37 Broyden mixing: rms(total) = 0.93143E-02 rms(broyden)= 0.93132E-02 rms(prec ) = 0.12244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0253 3.6590 2.2875 1.0154 1.1394 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.00545122 -V(xc)+E(xc) XCENC = 0.00726255 PAW double counting = 0.00000776 -0.00000770 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.13914457 --------------------------------------------------- free energy TOTEN = -0.13733318 eV energy without entropy = -0.13733318 ----------------------------------------- Iteration 4( 7) --------------------------------------- POT+DIJ: cpu time 2.58: real time 2.60 HAMIL1: cpu time 1.04: real time 1.04 LRDIAG: cpu time 1.58: real time 1.60 LRDIIS: cpu time 7.35: real time 7.38 LRDIAG: cpu time 1.48: real time 1.48 MIXING: cpu time 0.02: real time 0.02 -------------------------------------------- LOOP: cpu time 15.99: real time 16.05 Broyden mixing: rms(total) = 0.29271E-02 rms(broyden)= 0.29237E-02 rms(prec ) = 0.40393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9972 3.6253 2.1252 2.1252 0.9619 1.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.00543271 -V(xc)+E(xc) XCENC = 0.00725258 PAW double counting = 0.00000860 -0.00000869 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.13916516 --------------------------------------------------- free energy TOTEN = -0.13734538 eV energy without entropy = -0.13734538 ----------------------------------------- Iteration 4( 8) --------------------------------------- POT+DIJ: cpu time 2.57: real time 2.59 HAMIL1: cpu time 1.05: real time 1.05 LRDIAG: cpu time 1.60: real time 1.60 LRDIIS: cpu time 7.41: real time 7.44 LRDIAG: cpu time 1.47: real time 1.48 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 16.05: real time 16.12 Broyden mixing: rms(total) = 0.89927E-03 rms(broyden)= 0.89876E-03 rms(prec ) = 0.15566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9116 4.0629 2.5342 0.9758 1.1140 1.3912 1.3912 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.00543488 -V(xc)+E(xc) XCENC = 0.00725413 PAW double counting = 0.00000873 -0.00000879 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.13916159 --------------------------------------------------- free energy TOTEN = -0.13734241 eV energy without entropy = -0.13734241 ----------------------------------------- Iteration 4( 9) --------------------------------------- POT+DIJ: cpu time 2.58: real time 2.59 HAMIL1: cpu time 1.04: real time 1.05 LRDIAG: cpu time 1.59: real time 1.60 LRDIIS: cpu time 7.58: real time 7.61 LRDIAG: cpu time 1.48: real time 1.48 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 16.22: real time 16.29 Broyden mixing: rms(total) = 0.71749E-03 rms(broyden)= 0.71693E-03 rms(prec ) = 0.10654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8051 4.2119 2.5310 1.6105 0.9168 1.2280 1.0689 1.0689 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.00543345 -V(xc)+E(xc) XCENC = 0.00725353 PAW double counting = 0.00000870 -0.00000878 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.13916287 --------------------------------------------------- free energy TOTEN = -0.13734286 eV energy without entropy = -0.13734286 ----------------------------------------- Iteration 4( 10) --------------------------------------- POT+DIJ: cpu time 2.57: real time 2.58 HAMIL1: cpu time 1.02: real time 1.02 LRDIAG: cpu time 1.59: real time 1.60 LRDIIS: cpu time 7.35: real time 7.38 LRDIAG: cpu time 1.47: real time 1.48 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 15.96: real time 16.02 Broyden mixing: rms(total) = 0.39850E-03 rms(broyden)= 0.39794E-03 rms(prec ) = 0.58343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8789 4.3390 3.0133 2.3751 1.4635 1.1842 0.9747 0.9747 0.7064 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.00543456 -V(xc)+E(xc) XCENC = 0.00725426 PAW double counting = 0.00000865 -0.00000871 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.13916198 --------------------------------------------------- free energy TOTEN = -0.13734235 eV energy without entropy = -0.13734235 ----------------------------------------- Iteration 4( 11) --------------------------------------- POT+DIJ: cpu time 2.57: real time 2.59 HAMIL1: cpu time 1.03: real time 1.03 LRDIAG: cpu time 1.58: real time 1.59 LRDIIS: cpu time 7.63: real time 7.66 LRDIAG: cpu time 1.48: real time 1.48 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 16.23: real time 16.30 Broyden mixing: rms(total) = 0.30304E-03 rms(broyden)= 0.30291E-03 rms(prec ) = 0.34899E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7756 4.3998 3.1193 2.3896 1.4155 1.2166 0.9698 0.9698 0.7502 0.7502 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.00543489 -V(xc)+E(xc) XCENC = 0.00725451 PAW double counting = 0.00000859 -0.00000866 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.13916161 --------------------------------------------------- free energy TOTEN = -0.13734204 eV energy without entropy = -0.13734204 k-point 1 : 0.2500 0.2500 0.2500 band No. band energies occupation 1 -0.0001 0.00000 2 0.0000 0.00000 3 0.0001 0.00000 4 0.0000 0.00000 5 -0.0327 0.00000 6 -0.0249 0.00000 7 -0.0151 0.00000 8 -0.0007 0.00000 9 0.0000 0.00000 10 0.0007 0.00000 11 0.0152 0.00000 12 0.0249 0.00000 13 0.0327 0.00000 14 -0.0916 0.00000 15 -0.0579 0.00000 16 -0.0567 0.00000 17 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0.00000 228 0.0434 0.00000 229 -0.0635 0.00000 230 0.0000 0.00000 231 0.0000 0.00000 232 0.0635 0.00000 233 -0.0036 0.00000 234 0.0000 0.00000 235 0.0036 0.00000 236 -0.0426 0.00000 237 0.0000 0.00000 238 0.0426 0.00000 239 -0.0026 0.00000 240 0.0000 0.00000 241 0.0026 0.00000 242 -0.0498 0.00000 243 -0.0495 0.00000 244 0.0000 0.00000 245 0.0000 0.00000 246 0.0495 0.00000 247 0.0498 0.00000 248 -0.0917 0.00000 249 -0.0267 0.00000 250 -0.0011 0.00000 251 0.0011 0.00000 252 0.0267 0.00000 253 0.0917 0.00000 254 -0.0618 0.00000 255 -0.0331 0.00000 256 0.0000 0.00000 257 0.0000 0.00000 258 0.0331 0.00000 259 0.0618 0.00000 260 -0.0478 0.00000 261 0.0000 0.00000 262 0.0478 0.00000 263 -0.0678 0.00000 264 -0.0443 0.00000 265 -0.0004 0.00000 266 0.0005 0.00000 267 0.0447 0.00000 268 0.0678 0.00000 269 -0.0155 0.00000 270 0.0030 0.00000 271 0.0193 0.00000 272 0.0141 0.00000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORLOC: cpu time 0.08: real time 0.08 FORNL : cpu time 4.52: real time 4.54 STRESS: cpu time 8.40: real time 8.44 FORCOR: cpu time 0.69: real time 0.69 FORLOC: cpu time 0.08: real time 0.08 FORNL : cpu time 4.54: real time 4.55 STRESS: cpu time 8.38: real time 8.43 FORCOR: cpu time 0.69: real time 0.69 INTERNAL STRAIN TENSOR FOR ION 1 DIRECTION 1 (eV/Angst): ----------------------------------------------------------------------------- -0.81239 0.00000 0.00000 0.00000 -1.16525 0.00000 0.00000 0.00000 -1.16525 POSITION FORCE-CONSTANT FOR ION 1 DIRECTION 1 (eV/Angst/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -1.843366 0.000000 0.000000 5.69030 0.00000 0.00000 0.304684 0.000000 0.000000 0.00000 5.69030 0.00000 -0.004623 0.000000 0.000000 5.69030 5.69030 0.00000 0.012284 0.000000 0.000000 0.00000 0.00000 5.69030 -0.004623 0.000000 0.000000 5.69030 0.00000 5.69030 0.012284 0.000000 0.000000 0.00000 5.69030 5.69030 -0.015474 0.000000 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2.84515 8.53545 0.00000 0.049527 -0.190673 0.000000 8.53545 8.53545 0.00000 0.048804 0.189051 0.000000 2.84515 2.84515 5.69030 -0.000804 -0.001707 0.000000 8.53545 2.84515 5.69030 -0.001020 0.001851 0.000000 2.84515 8.53545 5.69030 -0.000804 0.001707 0.000000 8.53545 8.53545 5.69030 -0.001020 -0.001851 0.000000 2.84515 2.84515 2.84515 -0.006922 -0.042722 -0.042722 8.53545 2.84515 2.84515 -0.007535 0.042764 0.042764 2.84515 8.53545 2.84515 -0.006922 0.042722 -0.042722 8.53545 8.53545 2.84515 -0.007535 -0.042764 0.042764 2.84515 2.84515 8.53545 -0.006922 -0.042722 0.042722 8.53545 2.84515 8.53545 -0.007535 0.042764 -0.042764 2.84515 8.53545 8.53545 -0.006922 0.042722 0.042722 8.53545 8.53545 8.53545 -0.007535 -0.042764 -0.042764 2.84515 0.00000 0.00000 0.469916 0.000000 0.000000 8.53545 0.00000 0.00000 0.470434 0.000000 0.000000 2.84515 5.69030 0.00000 0.005363 0.000000 0.000000 8.53545 5.69030 0.00000 0.004357 0.000000 0.000000 2.84515 0.00000 5.69030 0.005363 0.000000 0.000000 8.53545 0.00000 5.69030 0.004357 0.000000 0.000000 2.84515 5.69030 5.69030 0.000603 0.000000 0.000000 8.53545 5.69030 5.69030 -0.000983 0.000000 0.000000 0.00000 2.84515 0.00000 0.174439 0.000033 0.000000 5.69030 2.84515 0.00000 -0.095419 -0.000016 0.000000 0.00000 8.53545 0.00000 0.174439 -0.000033 0.000000 5.69030 8.53545 0.00000 -0.095419 0.000016 0.000000 0.00000 2.84515 5.69030 0.020118 0.000048 0.000000 5.69030 2.84515 5.69030 -0.022644 -0.000164 0.000000 0.00000 8.53545 5.69030 0.020118 -0.000048 0.000000 5.69030 8.53545 5.69030 -0.022644 0.000164 0.000000 0.00000 0.00000 2.84515 0.174439 0.000000 0.000033 5.69030 0.00000 2.84515 -0.095419 0.000000 -0.000016 0.00000 5.69030 2.84515 0.020118 0.000000 0.000048 5.69030 5.69030 2.84515 -0.022644 0.000000 -0.000164 0.00000 0.00000 8.53545 0.174439 0.000000 -0.000033 5.69030 0.00000 8.53545 -0.095419 0.000000 0.000016 0.00000 5.69030 8.53545 0.020118 0.000000 -0.000048 5.69030 5.69030 8.53545 -0.022644 0.000000 0.000164 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- Linear response progress: Degree of freedom: 2/ 2 LATTYP: Found a simple cubic cell. ALAT = 11.3806029524 Lattice vectors: A1 = ( 11.3806029524, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 11.3806029524, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 11.3806029524) Subroutine PRICEL returns following result: LATTYP: Found a face centered cubic cell. ALAT = 5.6903014762 Lattice vectors: A1 = ( 2.8451507381, 2.8451507381, 0.0000000000) A2 = ( 2.8451507381, 0.0000000000, -2.8451507381) A3 = ( 0.0000000000, 2.8451507381, -2.8451507381) 32 primitive cells build up your supercell. Analysis of symmetry for initial positions (statically): Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 48 trial space group operations (whereof 48 operations were pure point group operations) and found also 1 'primitive' translations The dynamic configuration has the point symmetry C_1h. ----------------------------------------- Iteration 100( 1) --------------------------------------- POT+DIJ: cpu time 2.59: real time 2.60 HAMIL1: cpu time 3.07: real time 3.08 LRDIAG: cpu time 4.54: real time 4.56 LRDIIS: cpu time 18.01: real time 18.08 LRDIAG: cpu time 4.49: real time 4.51 -------------------------------------------- LOOP: cpu time 32.70: real time 32.84 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.11400542 -V(xc)+E(xc) XCENC = 0.04205569 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.09575561 --------------------------------------------------- free energy TOTEN = -0.16770533 eV energy without entropy = -0.16770533 ----------------------------------------- Iteration 100( 2) --------------------------------------- POT+DIJ: cpu time 2.58: real time 2.59 HAMIL1: cpu time 3.07: real time 3.09 LRDIAG: cpu time 4.54: real time 4.55 LRDIIS: cpu time 14.97: real time 15.03 LRDIAG: cpu time 4.50: real time 4.52 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 32.47: real time 32.60 Broyden mixing: rms(total) = 0.24609E+00 rms(broyden)= 0.24412E+00 rms(prec ) = 0.40107E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.11400542 -V(xc)+E(xc) XCENC = 0.04205569 PAW double counting = 0.00000000 0.00000000 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.09597323 --------------------------------------------------- free energy TOTEN = -0.16792296 eV energy without entropy = -0.16792296 ----------------------------------------- Iteration 100( 3) --------------------------------------- POT+DIJ: cpu time 2.59: real time 2.59 HAMIL1: cpu time 3.05: real time 3.07 LRDIAG: cpu time 4.55: real time 4.56 LRDIIS: cpu time 15.05: real time 15.11 LRDIAG: cpu time 4.43: real time 4.45 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 32.48: real time 32.60 Broyden mixing: rms(total) = 0.13806E+00 rms(broyden)= 0.13789E+00 rms(prec ) = 0.22518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8912 1.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.11746268 -V(xc)+E(xc) XCENC = 0.04336553 PAW double counting = 0.00000103 -0.00000113 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.09309576 --------------------------------------------------- free energy TOTEN = -0.16719301 eV energy without entropy = -0.16719301 ----------------------------------------- Iteration 100( 4) --------------------------------------- POT+DIJ: cpu time 2.58: real time 2.59 HAMIL1: cpu time 3.09: real time 3.10 LRDIAG: cpu time 4.53: real time 4.55 LRDIIS: cpu time 17.08: real time 17.15 LRDIAG: cpu time 4.44: real time 4.45 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 34.52: real time 34.66 Broyden mixing: rms(total) = 0.56292E-01 rms(broyden)= 0.56226E-01 rms(prec ) = 0.77381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3121 1.9447 2.6796 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.12058263 -V(xc)+E(xc) XCENC = 0.04453579 PAW double counting = 0.00000447 -0.00000478 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.09064601 --------------------------------------------------- free energy TOTEN = -0.16669315 eV energy without entropy = -0.16669315 ----------------------------------------- Iteration 100( 5) --------------------------------------- POT+DIJ: cpu time 2.57: real time 2.59 HAMIL1: cpu time 3.09: real time 3.09 LRDIAG: cpu time 4.53: real time 4.56 LRDIIS: cpu time 20.05: real time 20.13 LRDIAG: cpu time 4.44: real time 4.45 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 37.49: real time 37.63 Broyden mixing: rms(total) = 0.24237E-01 rms(broyden)= 0.24233E-01 rms(prec ) = 0.33586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6645 0.8502 2.1942 1.9492 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.11978089 -V(xc)+E(xc) XCENC = 0.04417102 PAW double counting = 0.00000461 -0.00000464 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.09130110 --------------------------------------------------- free energy TOTEN = -0.16691101 eV energy without entropy = -0.16691101 ----------------------------------------- Iteration 100( 6) --------------------------------------- POT+DIJ: cpu time 2.58: real time 2.59 HAMIL1: cpu time 3.08: real time 3.09 LRDIAG: cpu time 4.55: real time 4.56 LRDIIS: cpu time 21.15: real time 21.25 LRDIAG: cpu time 4.45: real time 4.46 MIXING: cpu time 0.02: real time 0.01 -------------------------------------------- LOOP: cpu time 38.62: real time 38.78 Broyden mixing: rms(total) = 0.12189E-01 rms(broyden)= 0.12187E-01 rms(prec ) = 0.19362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9528 0.9911 2.6409 2.6409 1.5384 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.12006986 -V(xc)+E(xc) XCENC = 0.04427433 PAW double counting = 0.00000462 -0.00000467 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.09115082 --------------------------------------------------- free energy TOTEN = -0.16694640 eV energy without entropy = -0.16694640 ----------------------------------------- Iteration 100( 7) --------------------------------------- POT+DIJ: cpu time 2.58: real time 2.59 HAMIL1: cpu time 3.09: real time 3.10 LRDIAG: cpu time 4.54: real time 4.55 LRDIIS: cpu time 21.58: real time 21.67 LRDIAG: cpu time 4.43: real time 4.44 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 39.02: real time 39.18 Broyden mixing: rms(total) = 0.35642E-02 rms(broyden)= 0.35609E-02 rms(prec ) = 0.68947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7552 3.0085 2.5433 1.5529 0.9684 0.7031 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.12019072 -V(xc)+E(xc) XCENC = 0.04428012 PAW double counting = 0.00000469 -0.00000468 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.09102658 --------------------------------------------------- free energy TOTEN = -0.16693717 eV energy without entropy = -0.16693717 ----------------------------------------- Iteration 100( 8) --------------------------------------- POT+DIJ: cpu time 2.59: real time 2.59 HAMIL1: cpu time 2.99: real time 3.02 LRDIAG: cpu time 4.54: real time 4.55 LRDIIS: cpu time 21.91: real time 21.99 LRDIAG: cpu time 4.41: real time 4.44 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 39.24: real time 39.39 Broyden mixing: rms(total) = 0.26512E-02 rms(broyden)= 0.26505E-02 rms(prec ) = 0.46741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7568 3.0552 2.7321 1.5367 1.3665 0.9634 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.12019584 -V(xc)+E(xc) XCENC = 0.04427549 PAW double counting = 0.00000474 -0.00000473 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.09094857 --------------------------------------------------- free energy TOTEN = -0.16686891 eV energy without entropy = -0.16686891 ----------------------------------------- Iteration 100( 9) --------------------------------------- POT+DIJ: cpu time 2.58: real time 2.59 HAMIL1: cpu time 3.00: real time 3.01 LRDIAG: cpu time 4.54: real time 4.56 LRDIIS: cpu time 21.84: real time 21.93 LRDIAG: cpu time 4.43: real time 4.44 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 39.18: real time 39.34 Broyden mixing: rms(total) = 0.11908E-02 rms(broyden)= 0.11892E-02 rms(prec ) = 0.16665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8324 3.8227 2.7964 2.0891 1.4776 1.0650 0.7882 0.7882 Free energy of the ion-electron system (eV) --------------------------------------------------- -1/2 Hartree DENC = -0.12019204 -V(xc)+E(xc) XCENC = 0.04426836 PAW double counting = 0.00000469 -0.00000469 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -0.09101175 --------------------------------------------------- free energy TOTEN = -0.16693542 eV energy without entropy = -0.16693542 ----------------------------------------- Iteration 100( 10) --------------------------------------- POT+DIJ: cpu time 2.58: real time 2.59 HAMIL1: cpu time 3.02: real time 3.03 LRDIAG: cpu time 4.53: real time 4.55 LRDIIS: cpu time 22.00: real time 22.08 LRDIAG: cpu time 4.41: real time 4.44 MIXING: cpu time 0.01: real time 0.01 -------------------------------------------- LOOP: cpu time 39.35: real time 39.50 Broyden mixing: rms(total) = 0.10629E-02 rms(broyden)= 0.10624E-02 rms(prec ) = 0.13157E-02 weight 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2.84515 -0.091203 -0.002420 0.000780 2.84515 5.69030 2.84515 0.180745 0.000816 0.000714 8.53545 5.69030 2.84515 -0.091106 0.001262 -0.000137 2.84515 0.00000 8.53545 0.021309 -0.000110 0.000522 8.53545 0.00000 8.53545 -0.022060 -0.000731 -0.000402 2.84515 5.69030 8.53545 0.020846 -0.000120 -0.000080 8.53545 5.69030 8.53545 -0.021898 0.000223 -0.000077 2.84515 2.84515 0.00000 0.180032 -0.000723 -0.000845 8.53545 2.84515 0.00000 -0.091203 0.000780 -0.002420 2.84515 8.53545 0.00000 0.021309 0.000522 -0.000110 8.53545 8.53545 0.00000 -0.022060 -0.000402 -0.000731 2.84515 2.84515 5.69030 0.180745 0.000714 0.000816 8.53545 2.84515 5.69030 -0.091106 -0.000137 0.001262 2.84515 8.53545 5.69030 0.020846 -0.000080 -0.000120 8.53545 8.53545 5.69030 -0.021898 -0.000077 0.000223 2.84515 2.84515 2.84515 -2.314422 0.001486 0.001486 8.53545 2.84515 2.84515 0.116280 0.000001 0.000001 2.84515 8.53545 2.84515 -0.046590 0.000052 0.000021 8.53545 8.53545 2.84515 0.057823 -0.000032 -0.000006 2.84515 2.84515 8.53545 -0.046590 0.000021 0.000052 8.53545 2.84515 8.53545 0.057823 -0.000006 -0.000032 2.84515 8.53545 8.53545 -0.015688 0.000000 0.000000 8.53545 8.53545 8.53545 0.015888 0.000006 0.000006 2.84515 0.00000 0.00000 -0.073157 -0.000096 -0.000096 8.53545 0.00000 0.00000 0.046890 -0.000082 -0.000082 2.84515 5.69030 0.00000 -0.073010 0.000041 -0.000114 8.53545 5.69030 0.00000 0.046755 -0.000140 0.000053 2.84515 0.00000 5.69030 -0.073010 -0.000114 0.000041 8.53545 0.00000 5.69030 0.046755 0.000053 -0.000140 2.84515 5.69030 5.69030 -0.072828 0.000033 0.000033 8.53545 5.69030 5.69030 0.046859 0.000036 0.000036 0.00000 2.84515 0.00000 0.131269 -0.000033 0.192509 5.69030 2.84515 0.00000 0.131132 -0.000146 -0.192489 0.00000 8.53545 0.00000 -0.000735 0.000079 0.016740 5.69030 8.53545 0.00000 -0.001199 -0.000084 -0.016845 0.00000 2.84515 5.69030 0.131406 -0.000087 -0.192581 5.69030 2.84515 5.69030 0.131195 -0.000077 0.192383 0.00000 8.53545 5.69030 -0.000823 0.000041 -0.016391 5.69030 8.53545 5.69030 -0.001327 -0.000127 0.016469 0.00000 0.00000 2.84515 0.131269 0.192509 -0.000033 5.69030 0.00000 2.84515 0.131132 -0.192489 -0.000146 0.00000 5.69030 2.84515 0.131406 -0.192581 -0.000087 5.69030 5.69030 2.84515 0.131195 0.192383 -0.000077 0.00000 0.00000 8.53545 -0.000735 0.016740 0.000079 5.69030 0.00000 8.53545 -0.001199 -0.016845 -0.000084 0.00000 5.69030 8.53545 -0.000823 -0.016391 0.000041 5.69030 5.69030 8.53545 -0.001327 0.016469 -0.000127 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- LATTYP: Found a simple cubic cell. ALAT = 11.3806029524 Lattice vectors: A1 = ( 11.3806029524, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 11.3806029524, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 11.3806029524) Subroutine PRICEL returns following result: LATTYP: Found a face centered cubic cell. ALAT = 5.6903014762 Lattice vectors: A1 = ( 2.8451507381, 2.8451507381, 0.0000000000) A2 = ( 2.8451507381, 0.0000000000, -2.8451507381) A3 = ( 0.0000000000, 2.8451507381, -2.8451507381) 32 primitive cells build up your supercell. Analysis of symmetry for initial positions (statically): Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial space group operations (whereof 48 operations were pure point group operations) and found also 32 'primitive' translations The dynamic configuration has the point symmetry O_h . -------------------------------------------------------------------------------------------------------- INTERNAL STRAIN TENSOR FOR ION 1 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 2 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 3 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 4 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 5 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 6 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 7 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 8 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 9 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 10 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 11 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 12 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 13 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 14 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 15 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 16 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 17 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 18 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 19 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 20 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 21 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 22 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 23 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 24 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 25 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 26 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 27 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 28 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 29 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 30 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 31 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 32 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 33 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 34 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 35 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 36 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 37 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 38 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 39 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 40 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 41 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 42 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 43 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 44 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 45 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 46 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 47 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 48 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 49 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 50 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 51 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 52 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 53 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 54 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 55 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 56 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 57 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 58 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 59 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 60 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 61 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 62 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 63 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 INTERNAL STRAIN TENSOR FOR ION 64 for displacements in x,y,z (eV/Angst): X Y Z XY YZ ZX -------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------------------------------------------------------- SECOND DERIVATIVES (NOT SYMMETRIZED) ------------------------------------ 1X 1Y 1Z 2X 2Y 2Z 3X 3Y 3Z 4X 4Y 4Z 5X 5Y 5Z 6X 6Y 6Z 7X 7Y 7Z 8X 8Y 8Z 9X 9Y 9Z 10X 10Y 10Z 11X 11Y 11Z 12X 12Y 12Z 13X 13Y 13Z 14X 14Y 14Z 15X 15Y 15Z 16X 16Y 16Z 17X 17Y 17Z 18X 18Y 18Z 19X 19Y 19Z 20X 20Y 20Z 21X 21Y 21Z 22X 22Y 22Z 23X 23Y 23Z 24X 24Y 24Z 25X 25Y 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0.140590 8.535452 8.535452 5.690301 -0.119733 -0.062979 -0.140590 2.845151 2.845151 2.845151 0.000000 0.000000 0.000000 8.535452 2.845151 2.845151 0.000000 0.000000 0.000000 2.845151 8.535452 2.845151 0.000000 0.000000 0.000000 8.535452 8.535452 2.845151 0.000000 0.000000 0.000000 2.845151 2.845151 8.535452 0.000000 0.000000 0.000000 8.535452 2.845151 8.535452 0.000000 0.000000 0.000000 2.845151 8.535452 8.535452 0.000000 0.000000 0.000000 8.535452 8.535452 8.535452 0.000000 0.000000 0.000000 2.845151 0.000000 0.000000 0.000000 0.000000 0.000000 8.535452 0.000000 0.000000 0.000000 0.000000 0.000000 2.845151 5.690301 0.000000 0.000000 0.000000 0.000000 8.535452 5.690301 0.000000 0.000000 0.000000 0.000000 2.845151 0.000000 5.690301 0.000000 0.000000 0.000000 8.535452 0.000000 5.690301 0.000000 0.000000 0.000000 2.845151 5.690301 5.690301 0.000000 0.000000 0.000000 8.535452 5.690301 5.690301 0.000000 0.000000 0.000000 0.000000 2.845151 0.000000 0.000000 0.000000 0.000000 5.690301 2.845151 0.000000 0.000000 0.000000 0.000000 0.000000 8.535452 0.000000 0.000000 0.000000 0.000000 5.690301 8.535452 0.000000 0.000000 0.000000 0.000000 0.000000 2.845151 5.690301 0.000000 0.000000 0.000000 5.690301 2.845151 5.690301 0.000000 0.000000 0.000000 0.000000 8.535452 5.690301 0.000000 0.000000 0.000000 5.690301 8.535452 5.690301 0.000000 0.000000 0.000000 0.000000 0.000000 2.845151 0.000000 0.000000 0.000000 5.690301 0.000000 2.845151 0.000000 0.000000 0.000000 0.000000 5.690301 2.845151 0.000000 0.000000 0.000000 5.690301 5.690301 2.845151 0.000000 0.000000 0.000000 0.000000 0.000000 8.535452 0.000000 0.000000 0.000000 5.690301 0.000000 8.535452 0.000000 0.000000 0.000000 0.000000 5.690301 8.535452 0.000000 0.000000 0.000000 5.690301 5.690301 8.535452 0.000000 0.000000 0.000000 3 f = 6.252562 THz 39.286005 2PiTHz 208.563008 cm-1 25.858527 meV X Y Z dx dy dz 0.000000 0.000000 0.000000 0.095848 0.027966 0.177805 5.690301 0.000000 0.000000 -0.095848 -0.027966 -0.177805 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8.535452 -0.004064 0.007977 0.151579 5.690301 0.000000 8.535452 0.004064 0.007977 0.151579 0.000000 5.690301 8.535452 -0.004064 -0.007977 0.151579 5.690301 5.690301 8.535452 0.004064 -0.007977 0.151579 10 f = 5.979719 THz 37.571684 2PiTHz 199.461957 cm-1 24.730140 meV X Y Z dx dy dz 0.000000 0.000000 0.000000 0.020444 0.009677 0.048786 5.690301 0.000000 0.000000 -0.020444 0.009677 0.048786 0.000000 5.690301 0.000000 0.020444 -0.009677 0.048786 5.690301 5.690301 0.000000 -0.020444 -0.009677 0.048786 0.000000 0.000000 5.690301 0.020444 0.009677 -0.048786 5.690301 0.000000 5.690301 -0.020444 0.009677 -0.048786 0.000000 5.690301 5.690301 0.020444 -0.009677 -0.048786 5.690301 5.690301 5.690301 -0.020444 -0.009677 -0.048786 0.000000 2.845151 2.845151 0.020444 0.149045 0.000000 5.690301 2.845151 2.845151 -0.020444 0.149045 0.000000 0.000000 8.535452 2.845151 0.020444 -0.149045 0.000000 5.690301 8.535452 2.845151 -0.020444 -0.149045 0.000000 0.000000 2.845151 8.535452 0.020444 0.149045 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-0.048786 8.535452 8.535452 5.690301 -0.119685 -0.149045 -0.048786 2.845151 2.845151 2.845151 -0.091547 -0.114004 0.000000 8.535452 2.845151 2.845151 0.091547 -0.114004 0.000000 2.845151 8.535452 2.845151 -0.091547 0.114004 0.000000 8.535452 8.535452 2.845151 0.091547 0.114004 0.000000 2.845151 2.845151 8.535452 -0.091547 -0.114004 0.000000 8.535452 2.845151 8.535452 0.091547 -0.114004 0.000000 2.845151 8.535452 8.535452 -0.091547 0.114004 0.000000 8.535452 8.535452 8.535452 0.091547 0.114004 0.000000 2.845151 0.000000 0.000000 -0.091547 -0.007402 -0.037316 8.535452 0.000000 0.000000 0.091547 -0.007402 -0.037316 2.845151 5.690301 0.000000 -0.091547 0.007402 -0.037316 8.535452 5.690301 0.000000 0.091547 0.007402 -0.037316 2.845151 0.000000 5.690301 -0.091547 -0.007402 0.037316 8.535452 0.000000 5.690301 0.091547 -0.007402 0.037316 2.845151 5.690301 5.690301 -0.091547 0.007402 0.037316 8.535452 5.690301 5.690301 0.091547 0.007402 0.037316 0.000000 2.845151 0.000000 -0.015637 -0.114004 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-0.000277 -0.085240 0.002117 0.000000 0.000000 2.845151 0.005137 0.000338 -0.173378 5.690301 0.000000 2.845151 -0.005137 0.006697 0.002345 0.000000 5.690301 2.845151 0.003366 -0.000338 -0.002345 5.690301 5.690301 2.845151 -0.003366 -0.006697 0.173378 0.000000 0.000000 8.535452 -0.003366 -0.006697 0.173378 5.690301 0.000000 8.535452 0.003366 -0.000338 -0.002345 0.000000 5.690301 8.535452 -0.005137 0.006697 0.002345 5.690301 5.690301 8.535452 0.005137 0.000338 -0.173378 12 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV X Y Z dx dy dz 0.000000 0.000000 0.000000 0.160806 -0.012968 -0.034471 5.690301 0.000000 0.000000 -0.160806 0.019959 -0.022591 0.000000 5.690301 0.000000 0.100588 0.012968 0.022591 5.690301 5.690301 0.000000 -0.100588 -0.019959 0.034471 0.000000 0.000000 5.690301 -0.100588 -0.019959 0.034471 5.690301 0.000000 5.690301 0.100588 0.012968 0.022591 0.000000 5.690301 5.690301 -0.160806 0.019959 -0.022591 5.690301 5.690301 5.690301 0.160806 -0.012968 -0.034471 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8.535452 5.690301 0.055914 0.173533 -0.079260 0.000000 0.000000 2.845151 0.046311 0.079260 -0.173533 5.690301 0.000000 2.845151 -0.046311 -0.079260 0.173533 0.000000 5.690301 2.845151 -0.046311 -0.079260 0.173533 5.690301 5.690301 2.845151 0.046311 0.079260 -0.173533 0.000000 0.000000 8.535452 -0.046311 -0.079260 0.173533 5.690301 0.000000 8.535452 0.046311 0.079260 -0.173533 0.000000 5.690301 8.535452 0.046311 0.079260 -0.173533 5.690301 5.690301 8.535452 -0.046311 -0.079260 0.173533 28 f = 5.023350 THz 31.562638 2PiTHz 167.560908 cm-1 20.774912 meV X Y Z dx dy dz 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5.690301 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5.690301 0.000000 0.000000 0.000000 0.000000 5.690301 5.690301 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5.690301 0.000000 0.000000 0.000000 5.690301 0.000000 5.690301 0.000000 0.000000 0.000000 0.000000 5.690301 5.690301 0.000000 0.000000 0.000000 5.690301 5.690301 5.690301 0.000000 0.000000 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8.535452 5.690301 5.690301 0.089300 -0.000055 0.001516 0.000000 2.845151 0.000000 0.094532 -0.110467 -0.001516 5.690301 2.845151 0.000000 0.094532 -0.110467 -0.001516 0.000000 8.535452 0.000000 0.094532 -0.110467 -0.001516 5.690301 8.535452 0.000000 0.094532 -0.110467 -0.001516 0.000000 2.845151 5.690301 0.094532 -0.110467 -0.001516 5.690301 2.845151 5.690301 0.094532 -0.110467 -0.001516 0.000000 8.535452 5.690301 0.094532 -0.110467 -0.001516 5.690301 8.535452 5.690301 0.094532 -0.110467 -0.001516 0.000000 0.000000 2.845151 -0.094532 0.000055 0.000000 5.690301 0.000000 2.845151 -0.094532 0.000055 0.000000 0.000000 5.690301 2.845151 -0.094532 0.000055 0.000000 5.690301 5.690301 2.845151 -0.094532 0.000055 0.000000 0.000000 0.000000 8.535452 -0.094532 0.000055 0.000000 5.690301 0.000000 8.535452 -0.094532 0.000055 0.000000 0.000000 5.690301 8.535452 -0.094532 0.000055 0.000000 5.690301 5.690301 8.535452 -0.094532 0.000055 0.000000 57 f = 4.856473 THz 30.514123 2PiTHz 161.994512 cm-1 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-------------------------------------------------------------------------------- XX 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 YY 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ZZ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 XY 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 YZ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ZX 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 831.14: real time 834.64 4ORBIT: cpu time 0.00: real time 0.00 total amount of memory used by VASP on root node 124982. kBytes ======================================================================== base : 30000. kBytes nonl-proj : 20072. kBytes fftplans : 39562. kBytes grid : 25395. kBytes one-center: 196. kBytes wavefun : 9757. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 836.740 User time (sec): 614.120 System time (sec): 222.620 Elapsed time (sec): 842.903 Maximum memory used (kb): 299276. Average memory used (kb): 0. Minor page faults: 115043 Major page faults: 29 Voluntary context switches: 785 phonopy-2.13.1/example/NaCl-VASPdfpt/POSCAR000066400000000000000000000100511420207747400201050ustar00rootroot00000000000000Na Cl 1.0 11.3806029523513423 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.3806029523513423 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.3806029523513423 32 32 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.2500000000000000 0.2500000000000000 0.5000000000000000 0.2500000000000000 0.2500000000000000 0.0000000000000000 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phonopy-2.13.1/example/NaCl-VASPdfpt/README000066400000000000000000000011621420207747400200560ustar00rootroot00000000000000This is the README file for NaCl phonon calculation with DFPT functional of VASP code. POSCAR in this directory is created as SPOSCAR using the unit cell POSCAR by % phonopy -d --dim="2 2 2" This command may be ran in the other directory. Be careful that POSCAR in this direcotry is the supercell, not a unit cell. To obtain FORCE_CONSTANTS % phonopy --fc vasprun.xml Phonon analysis is done such as % phonopy -c POSCAR-unitcell -p band.conf Here you can not use POSCAR in this directory. Instead you have to use POSCAR-unitcell that is the original unit cell POSCAR used to create supercell POSCAR at the first step. phonopy-2.13.1/example/NaCl-VASPdfpt/band.conf000066400000000000000000000002631420207747400207520ustar00rootroot00000000000000ATOM_NAME = Na Cl DIM = 2 2 2 PRIMITIVE_AXIS = 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5 FORCE_CONSTANTS = READ phonopy-2.13.1/example/NaCl-VASPdfpt/vasprun.xml000066400000000000000000047471341420207747400214420ustar00rootroot00000000000000 vasp 5.2.11 25Nov10 complex parallel LinuxIFC 2011 05 26 09:58:57 accurate 38 T 5 8 0.00000001 1 300.00000000 F 0 0.20000000 F F F F F 0.00000000 0.00000000 0.00000000 F F -- 0 2 2 2 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.25000000 0.25000000 0.25000000 1.00000000 unknown system F accura 300.00000000 368.05600000 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0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 chkprim 0 phonopy-2.13.1/example/NaCl-abinit/README000066400000000000000000000015371420207747400177030ustar00rootroot00000000000000This is an example of Abinit interface. To create supercells with displacements: % phonopy --abinit -c NaCl.in -d --dim="2 2 2" --amplitude=0.05 A perfect 2x2x2 supercell (supercell.in) and two 2x2x2 supercells (supercell-xxx.in) of the conventional unit cell written in NaCl.in are created. In addition, disp.yaml file is created. The 'amplitude' option is optionally specified for atomic displacement distance in Bohr. After force calculations with the crystal structures in supercell-xxx.in, it is needed to create FORCE_SETS file by % phonopy --abinit -f supercell-001.out supercell-002.out Here .out files are supposed to contain the forces on atoms calculated by Abinit and filenames can be chosen freely. The disp.yaml file has to be put in the current directory. Now you can run phonon calculation, e.g., % phonopy --abinit -c NaCl.in -p band.conf phonopy-2.13.1/example/NaCl-abinit/band.conf000066400000000000000000000002121420207747400205630ustar00rootroot00000000000000DIM = 2 2 2 PRIMITIVE_AXIS = 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5 phonopy-2.13.1/example/NaCl-abinit/disp.yaml000066400000000000000000000144411420207747400206440ustar00rootroot00000000000000natom: 64 displacements: - atom: 1 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0500000000000000, 0.0000000000000000, 0.0000000000000000 ] - atom: 33 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0500000000000000, 0.0000000000000000, 0.0000000000000000 ] lattice: - [ 21.506222854443202, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 21.506222854443202, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 21.506222854443202 ] atoms: - symbol: Na # 1 position: [ 0.00000000000000, 0.00000000000000, 0.00000000000000 ] - symbol: Na # 2 position: [ 0.50000000000000, 0.00000000000000, 0.00000000000000 ] - symbol: Na # 3 position: [ 0.00000000000000, 0.50000000000000, 0.00000000000000 ] - symbol: Na # 4 position: [ 0.50000000000000, 0.50000000000000, 0.00000000000000 ] - symbol: Na # 5 position: [ 0.00000000000000, 0.00000000000000, 0.50000000000000 ] - symbol: Na # 6 position: [ 0.50000000000000, 0.00000000000000, 0.50000000000000 ] - symbol: Na # 7 position: [ 0.00000000000000, 0.50000000000000, 0.50000000000000 ] - symbol: Na # 8 position: [ 0.50000000000000, 0.50000000000000, 0.50000000000000 ] - symbol: Na # 9 position: [ 0.00000000000000, 0.25000000000000, 0.25000000000000 ] - symbol: Na # 10 position: [ 0.50000000000000, 0.25000000000000, 0.25000000000000 ] - symbol: Na # 11 position: [ 0.00000000000000, 0.75000000000000, 0.25000000000000 ] - symbol: Na # 12 position: [ 0.50000000000000, 0.75000000000000, 0.25000000000000 ] - symbol: Na # 13 position: [ 0.00000000000000, 0.25000000000000, 0.75000000000000 ] - symbol: Na # 14 position: [ 0.50000000000000, 0.25000000000000, 0.75000000000000 ] - symbol: Na # 15 position: [ 0.00000000000000, 0.75000000000000, 0.75000000000000 ] - symbol: Na # 16 position: [ 0.50000000000000, 0.75000000000000, 0.75000000000000 ] - symbol: Na # 17 position: [ 0.25000000000000, 0.00000000000000, 0.25000000000000 ] - symbol: Na # 18 position: [ 0.75000000000000, 0.00000000000000, 0.25000000000000 ] - symbol: Na # 19 position: [ 0.25000000000000, 0.50000000000000, 0.25000000000000 ] - symbol: Na # 20 position: [ 0.75000000000000, 0.50000000000000, 0.25000000000000 ] - symbol: Na # 21 position: [ 0.25000000000000, 0.00000000000000, 0.75000000000000 ] - symbol: Na # 22 position: [ 0.75000000000000, 0.00000000000000, 0.75000000000000 ] - symbol: Na # 23 position: [ 0.25000000000000, 0.50000000000000, 0.75000000000000 ] - symbol: Na # 24 position: [ 0.75000000000000, 0.50000000000000, 0.75000000000000 ] - symbol: Na # 25 position: [ 0.25000000000000, 0.25000000000000, 0.00000000000000 ] - symbol: Na # 26 position: [ 0.75000000000000, 0.25000000000000, 0.00000000000000 ] - symbol: Na # 27 position: [ 0.25000000000000, 0.75000000000000, 0.00000000000000 ] - symbol: Na # 28 position: [ 0.75000000000000, 0.75000000000000, 0.00000000000000 ] - symbol: Na # 29 position: [ 0.25000000000000, 0.25000000000000, 0.50000000000000 ] - symbol: Na # 30 position: [ 0.75000000000000, 0.25000000000000, 0.50000000000000 ] - symbol: Na # 31 position: [ 0.25000000000000, 0.75000000000000, 0.50000000000000 ] - symbol: Na # 32 position: [ 0.75000000000000, 0.75000000000000, 0.50000000000000 ] - symbol: Cl # 33 position: [ 0.25000000000000, 0.25000000000000, 0.25000000000000 ] - symbol: Cl # 34 position: [ 0.75000000000000, 0.25000000000000, 0.25000000000000 ] - symbol: Cl # 35 position: [ 0.25000000000000, 0.75000000000000, 0.25000000000000 ] - symbol: Cl # 36 position: [ 0.75000000000000, 0.75000000000000, 0.25000000000000 ] - symbol: Cl # 37 position: [ 0.25000000000000, 0.25000000000000, 0.75000000000000 ] - symbol: Cl # 38 position: [ 0.75000000000000, 0.25000000000000, 0.75000000000000 ] - symbol: Cl # 39 position: [ 0.25000000000000, 0.75000000000000, 0.75000000000000 ] - symbol: Cl # 40 position: [ 0.75000000000000, 0.75000000000000, 0.75000000000000 ] - symbol: Cl # 41 position: [ 0.25000000000000, 0.00000000000000, 0.00000000000000 ] - symbol: Cl # 42 position: [ 0.75000000000000, 0.00000000000000, 0.00000000000000 ] - symbol: Cl # 43 position: [ 0.25000000000000, 0.50000000000000, 0.00000000000000 ] - symbol: Cl # 44 position: [ 0.75000000000000, 0.50000000000000, 0.00000000000000 ] - symbol: Cl # 45 position: [ 0.25000000000000, 0.00000000000000, 0.50000000000000 ] - symbol: Cl # 46 position: [ 0.75000000000000, 0.00000000000000, 0.50000000000000 ] - symbol: Cl # 47 position: [ 0.25000000000000, 0.50000000000000, 0.50000000000000 ] - symbol: Cl # 48 position: [ 0.75000000000000, 0.50000000000000, 0.50000000000000 ] - symbol: Cl # 49 position: [ 0.00000000000000, 0.25000000000000, 0.00000000000000 ] - symbol: Cl # 50 position: [ 0.50000000000000, 0.25000000000000, 0.00000000000000 ] - symbol: Cl # 51 position: [ 0.00000000000000, 0.75000000000000, 0.00000000000000 ] - symbol: Cl # 52 position: [ 0.50000000000000, 0.75000000000000, 0.00000000000000 ] - symbol: Cl # 53 position: [ 0.00000000000000, 0.25000000000000, 0.50000000000000 ] - symbol: Cl # 54 position: [ 0.50000000000000, 0.25000000000000, 0.50000000000000 ] - symbol: Cl # 55 position: [ 0.00000000000000, 0.75000000000000, 0.50000000000000 ] - symbol: Cl # 56 position: [ 0.50000000000000, 0.75000000000000, 0.50000000000000 ] - symbol: Cl # 57 position: [ 0.00000000000000, 0.00000000000000, 0.25000000000000 ] - symbol: Cl # 58 position: [ 0.50000000000000, 0.00000000000000, 0.25000000000000 ] - symbol: Cl # 59 position: [ 0.00000000000000, 0.50000000000000, 0.25000000000000 ] - symbol: Cl # 60 position: [ 0.50000000000000, 0.50000000000000, 0.25000000000000 ] - symbol: Cl # 61 position: [ 0.00000000000000, 0.00000000000000, 0.75000000000000 ] - symbol: Cl # 62 position: [ 0.50000000000000, 0.00000000000000, 0.75000000000000 ] - symbol: Cl # 63 position: [ 0.00000000000000, 0.50000000000000, 0.75000000000000 ] - symbol: Cl # 64 position: [ 0.50000000000000, 0.50000000000000, 0.75000000000000 ] phonopy-2.13.1/example/NaCl-abinit/supercell-001.out000066400000000000000000002724111420207747400220510ustar00rootroot00000000000000 .Version 7.8.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu4.8 computer) .Copyright (C) 1998-2014 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Thu 30 Oct 2014. - ( at 09h13 ) - input file -> NaCl.in - output file -> NaCl.out - root for input files -> NaCli - root for output files -> NaClo - inpspheads : Reading pseudopotential header in XML form from Na.GGA_PBE-JTH.xml - inpspheads : Reading pseudopotential header in XML form from Cl.GGA_PBE-JTH.xml Symmetries : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 17 xclevel = 2 lmnmax = 8 lnmax = 4 mband = 288 mffmem = 1 P mgfft = 108 mkmem = 1 mpssoang= 2 mpw = 4301 mqgrid = 8300 natom = 64 nfft = 1259712 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 2 occopt = 7 Pmy_natom= 4 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 180 nfftf = 5832000 ================================================================================ P This job should need less than 1706.192 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 18.903 Mbytes ; DEN or POT disk file : 44.497 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- accesswff 1 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 2.29897680E+01 3.54527000E+01 ecut 2.75619940E+01 Hartree - fftalg 112 fft_opt_lob 2 iprcch 6 ixc -101130 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 4.30124457E+01 P mkmem 1 natom 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0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 tolvrs 1.00000000E-12 tsmear 1.00000000E-02 Hartree typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 useylm 1 wfoptalg 14 xangst 2.6458860430E-02 0.0000000000E+00 0.0000000000E+00 5.6903014887E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.6903014887E+00 0.0000000000E+00 5.6903014887E+00 5.6903014887E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.6903014887E+00 5.6903014887E+00 0.0000000000E+00 5.6903014887E+00 0.0000000000E+00 5.6903014887E+00 5.6903014887E+00 5.6903014887E+00 5.6903014887E+00 5.6903014887E+00 0.0000000000E+00 2.8451507444E+00 2.8451507444E+00 5.6903014887E+00 2.8451507444E+00 2.8451507444E+00 0.0000000000E+00 8.5354522331E+00 2.8451507444E+00 5.6903014887E+00 8.5354522331E+00 2.8451507444E+00 0.0000000000E+00 2.8451507444E+00 8.5354522331E+00 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7.5000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 7.5000000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 0.0000000000E+00 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 7.5000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 znucl 11.00000 17.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 16 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 21.5062229 0.0000000 0.0000000 G(1)= 0.0464982 0.0000000 0.0000000 R(2)= 0.0000000 21.5062229 0.0000000 G(2)= 0.0000000 0.0464982 0.0000000 R(3)= 0.0000000 0.0000000 21.5062229 G(3)= 0.0000000 0.0000000 0.0464982 Unit cell volume ucvol= 9.9470070E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 108 ecut(hartree)= 27.562 => boxcut(ratio)= 2.12490 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 180 180 180 ecut(hartree)= 73.499 => boxcut(ratio)= 2.16872 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is Na.GGA_PBE-JTH.xml - pspatm: opening atomic psp file Na.GGA_PBE-JTH.xml - pspatm : Reading pseudopotential header in XML form from Na.GGA_PBE-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.60198715 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.54109E-03 BB= 0.59520E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60198715 mmax= 1349 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 pawpsp_calc: WARNING - Max. radius for Vloc was too large (> 20.00 a.u.) ! Numeric noise was possible. Mesh size for Vloc has been set to 1768. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is Cl.GGA_PBE-JTH.xml - pspatm: opening atomic psp file Cl.GGA_PBE-JTH.xml - pspatm : Reading pseudopotential header in XML form from Cl.GGA_PBE-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.80315674 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1400 , AA= 0.50355E-03 BB= 0.85603E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.61320365 mmax= 962 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 pawpsp_calc: WARNING - Max. radius for Vloc was too large (> 20.00 a.u.) ! Numeric noise was possible. Mesh size for Vloc has been set to 1238. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 1.87439218E+05 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 288 bands with npw= 4301 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 4301.000 4301.000 ================================================================================ iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2027.9696665543 -2.028E+03 1.027E-03 1.021E+02 ETOT 2 -2027.8025511978 1.671E-01 2.598E-04 1.719E+01 ETOT 3 -2027.8064336455 -3.882E-03 6.769E-05 5.342E+00 ETOT 4 -2027.8130475521 -6.614E-03 2.633E-05 1.274E-01 ETOT 5 -2027.8137114359 -6.639E-04 1.571E-05 2.614E-03 ETOT 6 -2027.8137636196 -5.218E-05 8.115E-06 4.514E-04 ETOT 7 -2027.8137674235 -3.804E-06 8.610E-06 8.951E-05 ETOT 8 -2027.8137711698 -3.746E-06 5.361E-06 1.576E-05 ETOT 9 -2027.8137698647 1.305E-06 5.284E-06 7.058E-06 ETOT 10 -2027.8137717041 -1.839E-06 2.998E-06 2.504E-06 ETOT 11 -2027.8137716005 1.036E-07 2.387E-06 7.673E-07 ETOT 12 -2027.8137717172 -1.167E-07 1.479E-06 6.906E-07 ETOT 13 -2027.8137716199 9.737E-08 1.342E-06 3.610E-07 ETOT 14 -2027.8137717152 -9.537E-08 8.982E-07 3.315E-07 ETOT 15 -2027.8137716415 7.374E-08 8.080E-07 2.512E-07 ETOT 16 -2027.8137717123 -7.086E-08 5.488E-07 1.740E-07 ETOT 17 -2027.8137714928 2.196E-07 4.468E-07 5.717E-07 ETOT 18 -2027.8137717108 -2.180E-07 2.742E-07 9.421E-08 ETOT 19 -2027.8137717109 -1.075E-10 2.612E-07 8.209E-08 ETOT 20 -2027.8137716539 5.703E-08 1.631E-07 5.038E-07 ETOT 21 -2027.8137717102 -5.635E-08 1.158E-07 5.861E-08 ETOT 22 -2027.8137716380 7.226E-08 8.725E-08 3.179E-07 ETOT 23 -2027.8137717096 -7.159E-08 4.866E-08 4.047E-08 ETOT 24 -2027.8137717012 8.375E-09 4.047E-08 6.764E-08 ETOT 25 -2027.8137717092 -8.019E-09 3.286E-08 5.231E-08 ETOT 26 -2027.8137714618 2.474E-07 1.895E-08 4.811E-07 ETOT 27 -2027.8137717088 -2.470E-07 1.657E-08 3.292E-08 ETOT 28 -2027.8137717096 -7.283E-10 1.254E-08 1.538E-08 ETOT 29 -2027.8137716965 1.302E-08 9.951E-09 5.669E-08 ETOT 30 -2027.8137717096 -1.303E-08 5.895E-09 1.450E-08 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.65437743E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.67343275E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.67343275E-06 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 30 was not enough SCF cycles to converge; density residual= 1.450E-08 exceeds tolvrs= 1.000E-12 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 98.360895018358860 Compensation charge over fine fft grid = 98.360872779544493 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 -0.66271 0.07435 0.00000 0.00000 0.00006 0.00000 0.00000 -0.00001 0.07435 0.00222 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.90408 0.00000 0.00000 0.05571 0.00000 0.00000 0.00000 0.00000 0.00000 -0.90408 0.00000 0.00000 0.05571 0.00000 0.00006 -0.00001 0.00000 0.00000 -0.90408 0.00000 0.00000 0.05571 0.00000 0.00000 0.05571 0.00000 0.00000 -0.00052 0.00000 0.00000 0.00000 0.00000 0.00000 0.05571 0.00000 0.00000 -0.00052 0.00000 -0.00001 0.00000 0.00000 0.00000 0.05571 0.00000 0.00000 -0.00052 Atom # 64 2.53556 0.10026 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.10026 11.96174 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.50111 0.00000 0.00000 0.01328 0.00000 0.00000 0.00000 -0.00000 0.00000 0.50111 0.00000 0.00000 0.01328 -0.00000 0.00000 0.00000 0.00000 0.00000 0.50111 0.00000 -0.00000 0.01328 0.00000 0.00000 0.01328 0.00000 0.00000 -29.41030 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.01328 -0.00000 0.00000 -29.41030 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.01328 0.00000 -0.00000 -29.41030 Augmentation waves occupancies Rhoij: Atom # 1 2.00025 -0.00474 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00474 0.32460 0.00000 0.00000 -0.00024 0.00000 0.00000 0.01272 0.00000 0.00000 2.00118 0.00000 0.00000 -0.00395 0.00000 0.00000 0.00000 0.00000 0.00000 2.00118 0.00000 0.00000 -0.00395 0.00000 -0.00001 -0.00024 0.00000 0.00000 2.00118 0.00000 0.00000 -0.00398 0.00000 0.00000 -0.00395 0.00000 0.00000 0.50641 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00395 0.00000 0.00000 0.50641 0.00000 -0.00005 0.01272 0.00000 0.00000 -0.00398 0.00000 0.00000 0.50797 Atom # 64 1.91011 0.00260 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00000 0.00260 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.73229 0.00000 0.00000 0.00195 0.00000 0.00000 -0.00000 0.00000 0.00000 1.73229 -0.00000 0.00000 0.00195 0.00000 0.00003 -0.00000 0.00000 -0.00000 1.73229 0.00000 0.00000 0.00195 0.00000 0.00000 0.00195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00195 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00195 0.00000 0.00000 0.00000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.7788E-11; max= 5.8949E-09 0.2500 0.2500 0.2500 1 5.89491E-09 kpt; spin; max resid(k); each band: 5.16E-18 9.10E-18 1.66E-17 5.63E-17 1.32E-15 1.10E-16 3.05E-16 1.25E-15 1.27E-14 1.12E-14 7.22E-15 7.82E-15 1.61E-14 2.02E-14 3.39E-15 2.00E-14 4.43E-16 8.01E-16 2.55E-16 6.68E-16 7.26E-16 1.53E-15 4.53E-16 1.15E-15 3.83E-16 1.32E-16 1.21E-16 4.39E-17 1.42E-18 2.21E-19 3.05E-19 2.82E-19 2.19E-14 4.73E-14 3.02E-14 2.69E-14 6.96E-14 5.19E-14 6.25E-14 6.06E-14 6.03E-14 7.46E-14 3.78E-14 2.03E-14 3.09E-14 4.86E-14 4.41E-14 7.52E-14 2.84E-14 2.15E-14 4.90E-14 3.29E-14 2.82E-14 3.07E-14 2.69E-14 3.18E-14 1.77E-14 2.06E-14 2.26E-14 2.57E-14 7.94E-14 7.80E-14 7.20E-14 7.20E-14 2.78E-14 1.49E-14 3.26E-14 3.00E-14 2.08E-14 4.51E-14 2.22E-14 3.80E-14 2.84E-14 3.12E-14 7.53E-14 8.14E-15 4.33E-14 4.31E-14 4.69E-14 1.34E-14 3.42E-14 4.87E-15 7.33E-15 1.52E-14 1.53E-14 1.43E-14 2.32E-14 7.44E-15 1.69E-14 3.02E-14 8.12E-15 2.97E-14 2.19E-14 3.88E-14 1.45E-14 1.37E-14 1.42E-14 2.90E-14 1.91E-14 1.03E-14 7.63E-15 1.01E-14 9.26E-15 1.50E-14 1.16E-14 8.63E-15 8.31E-15 7.31E-15 4.10E-15 9.94E-15 1.73E-14 4.57E-15 1.44E-15 1.06E-15 8.05E-16 1.53E-15 2.67E-15 1.05E-15 8.82E-16 8.17E-16 9.84E-16 8.97E-16 1.53E-15 5.14E-16 3.42E-16 7.40E-16 6.39E-16 6.17E-16 3.78E-16 1.39E-15 1.03E-15 1.27E-15 2.24E-15 1.90E-15 2.38E-15 1.99E-15 2.11E-15 2.19E-15 2.01E-15 3.27E-15 3.77E-15 2.48E-15 3.28E-15 2.53E-15 1.70E-15 2.33E-15 2.06E-15 4.01E-15 2.63E-15 2.35E-15 2.04E-15 1.16E-15 9.17E-16 1.25E-15 1.20E-15 1.51E-15 1.52E-15 1.16E-15 1.40E-15 1.14E-15 2.14E-15 1.94E-15 1.84E-15 1.19E-15 6.07E-15 8.33E-15 5.85E-15 5.15E-15 3.31E-15 2.82E-15 2.63E-15 2.35E-15 2.29E-15 2.94E-15 1.84E-15 2.66E-15 5.26E-15 1.05E-14 5.54E-15 5.90E-15 4.89E-15 9.47E-15 2.25E-15 2.49E-15 2.50E-15 1.09E-15 1.76E-15 1.68E-15 4.88E-15 6.53E-15 3.95E-15 3.00E-15 4.61E-15 4.67E-15 2.40E-15 5.27E-15 4.75E-15 1.54E-15 7.81E-16 1.27E-15 4.11E-15 3.33E-15 3.65E-15 2.14E-15 3.44E-15 3.59E-15 2.43E-15 5.13E-15 2.48E-15 1.46E-15 2.43E-15 1.76E-15 2.32E-15 1.79E-15 1.49E-15 3.04E-15 3.55E-15 1.88E-15 2.02E-15 3.67E-15 2.40E-15 2.66E-15 1.76E-15 1.53E-15 2.05E-15 1.71E-15 1.72E-15 1.75E-15 1.19E-15 1.82E-15 1.45E-15 7.92E-16 1.08E-15 1.24E-15 1.44E-15 1.25E-15 1.84E-15 1.41E-15 1.18E-15 1.50E-15 4.21E-16 3.04E-16 8.55E-16 1.27E-15 3.14E-16 6.74E-16 1.42E-15 7.05E-16 1.21E-15 7.90E-16 9.93E-16 7.62E-16 1.24E-15 8.08E-16 6.41E-16 1.22E-15 1.15E-15 6.81E-16 1.57E-15 2.07E-15 1.15E-15 1.38E-15 2.39E-15 1.64E-15 1.89E-15 1.28E-15 1.68E-15 1.97E-15 1.80E-15 1.91E-15 7.23E-16 1.50E-15 6.07E-16 3.00E-15 3.91E-15 4.57E-15 5.10E-15 3.15E-15 2.86E-15 1.02E-09 5.89E-09 2.68E-09 1.90E-09 7.43E-11 9.45E-10 1.06E-09 5.38E-09 5.68E-10 reduced coordinates (array xred) for 64 atoms 0.002324908485 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.250000000000 0.250000000000 0.500000000000 0.250000000000 0.250000000000 0.000000000000 0.750000000000 0.250000000000 0.500000000000 0.750000000000 0.250000000000 0.000000000000 0.250000000000 0.750000000000 0.500000000000 0.250000000000 0.750000000000 0.000000000000 0.750000000000 0.750000000000 0.500000000000 0.750000000000 0.750000000000 0.250000000000 0.000000000000 0.250000000000 0.750000000000 0.000000000000 0.250000000000 0.250000000000 0.500000000000 0.250000000000 0.750000000000 0.500000000000 0.250000000000 0.250000000000 0.000000000000 0.750000000000 0.750000000000 0.000000000000 0.750000000000 0.250000000000 0.500000000000 0.750000000000 0.750000000000 0.500000000000 0.750000000000 0.250000000000 0.250000000000 0.000000000000 0.750000000000 0.250000000000 0.000000000000 0.250000000000 0.750000000000 0.000000000000 0.750000000000 0.750000000000 0.000000000000 0.250000000000 0.250000000000 0.500000000000 0.750000000000 0.250000000000 0.500000000000 0.250000000000 0.750000000000 0.500000000000 0.750000000000 0.750000000000 0.500000000000 0.250000000000 0.250000000000 0.250000000000 0.750000000000 0.250000000000 0.250000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.750000000000 0.250000000000 0.250000000000 0.250000000000 0.750000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.750000000000 0.750000000000 0.750000000000 0.750000000000 0.250000000000 0.000000000000 0.000000000000 0.750000000000 0.000000000000 0.000000000000 0.250000000000 0.500000000000 0.000000000000 0.750000000000 0.500000000000 0.000000000000 0.250000000000 0.000000000000 0.500000000000 0.750000000000 0.000000000000 0.500000000000 0.250000000000 0.500000000000 0.500000000000 0.750000000000 0.500000000000 0.500000000000 0.000000000000 0.250000000000 0.000000000000 0.500000000000 0.250000000000 0.000000000000 0.000000000000 0.750000000000 0.000000000000 0.500000000000 0.750000000000 0.000000000000 0.000000000000 0.250000000000 0.500000000000 0.500000000000 0.250000000000 0.500000000000 0.000000000000 0.750000000000 0.500000000000 0.500000000000 0.750000000000 0.500000000000 0.000000000000 0.000000000000 0.250000000000 0.500000000000 0.000000000000 0.250000000000 0.000000000000 0.500000000000 0.250000000000 0.500000000000 0.500000000000 0.250000000000 0.000000000000 0.000000000000 0.750000000000 0.500000000000 0.000000000000 0.750000000000 0.000000000000 0.500000000000 0.750000000000 0.500000000000 0.500000000000 0.750000000000 rms dE/dt= 1.6692E-03; max dE/dt= 2.0145E-02; dE/dt below (all hartree) 1 0.020145198419 0.000000000000 0.000000000000 2 -0.003321147471 0.000000000000 0.000000000000 3 0.000039770831 0.000000000000 0.000000000000 4 -0.000136450104 0.000000000000 0.000000000000 5 0.000039770831 0.000000000000 0.000000000000 6 -0.000136450104 0.000000000000 0.000000000000 7 0.000169631194 0.000000000000 0.000000000000 8 -0.000168508868 0.000000000000 0.000000000000 9 0.000629498932 0.000006008356 0.000006008356 10 -0.000449826955 -0.000001407526 -0.000001407526 11 0.000629498932 -0.000006008356 0.000006008356 12 -0.000449826955 0.000001407526 -0.000001407526 13 0.000629498932 0.000006008356 -0.000006008356 14 -0.000449826955 -0.000001407526 0.000001407526 15 0.000629498932 -0.000006008356 -0.000006008356 16 -0.000449826955 0.000001407526 0.000001407526 17 -0.000550652521 -0.000000000000 -0.002170409599 18 -0.000548637732 0.000000000000 0.002121926971 19 0.000007573448 -0.000000000000 0.000023113017 20 0.000004678916 0.000000000000 -0.000021289393 21 -0.000550652521 0.000000000000 0.002170409599 22 -0.000548637732 0.000000000000 -0.002121926971 23 0.000007573448 -0.000000000000 -0.000023113017 24 0.000004678916 0.000000000000 0.000021289393 25 -0.000550652521 -0.002170409599 -0.000000000000 26 -0.000548637732 0.002121926971 0.000000000000 27 -0.000550652521 0.002170409599 0.000000000000 28 -0.000548637732 -0.002121926971 0.000000000000 29 0.000007573448 0.000023113017 -0.000000000000 30 0.000004678916 -0.000021289393 0.000000000000 31 0.000007573448 -0.000023113017 -0.000000000000 32 0.000004678916 0.000021289393 0.000000000000 33 0.000074164864 0.000480346233 0.000480346233 34 0.000080103871 -0.000472712982 -0.000472712982 35 0.000074164864 -0.000480346233 0.000480346233 36 0.000080103871 0.000472712982 -0.000472712982 37 0.000074164864 0.000480346233 -0.000480346233 38 0.000080103871 -0.000472712982 0.000472712982 39 0.000074164864 -0.000480346233 -0.000480346233 40 0.000080103871 0.000472712982 0.000472712982 41 -0.005671453560 0.000000000000 0.000000000000 42 -0.004542675862 0.000000000000 0.000000000000 43 -0.000060242880 0.000000000000 0.000000000000 44 -0.000052757427 0.000000000000 0.000000000000 45 -0.000060242880 0.000000000000 0.000000000000 46 -0.000052757427 0.000000000000 0.000000000000 47 -0.000001838318 0.000000000000 0.000000000000 48 0.000001993920 0.000000000000 0.000000000000 49 -0.001927337740 0.000033553784 -0.000000000000 50 0.001060003135 0.000004636256 0.000000000000 51 -0.001927337740 -0.000033553784 -0.000000000000 52 0.001060003135 -0.000004636256 0.000000000000 53 -0.000231697354 -0.000002673881 0.000000000000 54 0.000251004081 0.000000404247 0.000000000000 55 -0.000231697354 0.000002673881 0.000000000000 56 0.000251004081 -0.000000404247 0.000000000000 57 -0.001927337740 -0.000000000000 0.000033553784 58 0.001060003135 0.000000000000 0.000004636256 59 -0.000231697354 0.000000000000 -0.000002673881 60 0.000251004081 0.000000000000 0.000000404247 61 -0.001927337740 -0.000000000000 -0.000033553784 62 0.001060003135 0.000000000000 -0.000004636256 63 -0.000231697354 0.000000000000 0.000002673881 64 0.000251004081 0.000000000000 -0.000000404247 cartesian coordinates (angstrom) at end: 1 0.02645886042950 0.00000000000000 0.00000000000000 2 5.69030148871436 0.00000000000000 0.00000000000000 3 0.00000000000000 5.69030148871436 0.00000000000000 4 5.69030148871436 5.69030148871436 0.00000000000000 5 0.00000000000000 0.00000000000000 5.69030148871436 6 5.69030148871436 0.00000000000000 5.69030148871436 7 0.00000000000000 5.69030148871436 5.69030148871436 8 5.69030148871436 5.69030148871436 5.69030148871436 9 0.00000000000000 2.84515074435718 2.84515074435718 10 5.69030148871436 2.84515074435718 2.84515074435718 11 0.00000000000000 8.53545223307154 2.84515074435718 12 5.69030148871436 8.53545223307154 2.84515074435718 13 0.00000000000000 2.84515074435718 8.53545223307154 14 5.69030148871436 2.84515074435718 8.53545223307154 15 0.00000000000000 8.53545223307154 8.53545223307154 16 5.69030148871436 8.53545223307154 8.53545223307154 17 2.84515074435718 0.00000000000000 2.84515074435718 18 8.53545223307154 0.00000000000000 2.84515074435718 19 2.84515074435718 5.69030148871436 2.84515074435718 20 8.53545223307154 5.69030148871436 2.84515074435718 21 2.84515074435718 0.00000000000000 8.53545223307154 22 8.53545223307154 0.00000000000000 8.53545223307154 23 2.84515074435718 5.69030148871436 8.53545223307154 24 8.53545223307154 5.69030148871436 8.53545223307154 25 2.84515074435718 2.84515074435718 0.00000000000000 26 8.53545223307154 2.84515074435718 0.00000000000000 27 2.84515074435718 8.53545223307154 0.00000000000000 28 8.53545223307154 8.53545223307154 0.00000000000000 29 2.84515074435718 2.84515074435718 5.69030148871436 30 8.53545223307154 2.84515074435718 5.69030148871436 31 2.84515074435718 8.53545223307154 5.69030148871436 32 8.53545223307154 8.53545223307154 5.69030148871436 33 2.84515074435718 2.84515074435718 2.84515074435718 34 8.53545223307154 2.84515074435718 2.84515074435718 35 2.84515074435718 8.53545223307154 2.84515074435718 36 8.53545223307154 8.53545223307154 2.84515074435718 37 2.84515074435718 2.84515074435718 8.53545223307154 38 8.53545223307154 2.84515074435718 8.53545223307154 39 2.84515074435718 8.53545223307154 8.53545223307154 40 8.53545223307154 8.53545223307154 8.53545223307154 41 2.84515074435718 0.00000000000000 0.00000000000000 42 8.53545223307154 0.00000000000000 0.00000000000000 43 2.84515074435718 5.69030148871436 0.00000000000000 44 8.53545223307154 5.69030148871436 0.00000000000000 45 2.84515074435718 0.00000000000000 5.69030148871436 46 8.53545223307154 0.00000000000000 5.69030148871436 47 2.84515074435718 5.69030148871436 5.69030148871436 48 8.53545223307154 5.69030148871436 5.69030148871436 49 0.00000000000000 2.84515074435718 0.00000000000000 50 5.69030148871436 2.84515074435718 0.00000000000000 51 0.00000000000000 8.53545223307154 0.00000000000000 52 5.69030148871436 8.53545223307154 0.00000000000000 53 0.00000000000000 2.84515074435718 5.69030148871436 54 5.69030148871436 2.84515074435718 5.69030148871436 55 0.00000000000000 8.53545223307154 5.69030148871436 56 5.69030148871436 8.53545223307154 5.69030148871436 57 0.00000000000000 0.00000000000000 2.84515074435718 58 5.69030148871436 0.00000000000000 2.84515074435718 59 0.00000000000000 5.69030148871436 2.84515074435718 60 5.69030148871436 5.69030148871436 2.84515074435718 61 0.00000000000000 0.00000000000000 8.53545223307154 62 5.69030148871436 0.00000000000000 8.53545223307154 63 0.00000000000000 5.69030148871436 8.53545223307154 64 5.69030148871436 5.69030148871436 8.53545223307154 cartesian forces (hartree/bohr) at end: 1 -0.00093686935947 -0.00000000000000 -0.00000000000000 2 0.00015427277409 -0.00000000000000 -0.00000000000000 3 -0.00000200377550 -0.00000000000000 -0.00000000000000 4 0.00000619017547 -0.00000000000000 -0.00000000000000 5 -0.00000200377550 -0.00000000000000 -0.00000000000000 6 0.00000619017547 -0.00000000000000 -0.00000000000000 7 -0.00000804204471 -0.00000000000000 -0.00000000000000 8 0.00000768084928 -0.00000000000000 -0.00000000000000 9 -0.00002942505281 -0.00000027937756 -0.00000027937756 10 0.00002076162542 0.00000006544739 0.00000006544739 11 -0.00002942505281 0.00000027937756 -0.00000027937756 12 0.00002076162542 -0.00000006544739 0.00000006544739 13 -0.00002942505281 -0.00000027937756 0.00000027937756 14 0.00002076162542 0.00000006544739 -0.00000006544739 15 -0.00002942505281 0.00000027937756 0.00000027937756 16 0.00002076162542 -0.00000006544739 -0.00000006544739 17 0.00002544982973 -0.00000000000000 0.00010092007386 18 0.00002535614572 -0.00000000000000 -0.00009866572039 19 -0.00000050665613 -0.00000000000000 -0.00000107471298 20 -0.00000037206569 -0.00000000000000 0.00000098991779 21 0.00002544982973 -0.00000000000000 -0.00010092007386 22 0.00002535614572 -0.00000000000000 0.00009866572039 23 -0.00000050665613 -0.00000000000000 0.00000107471298 24 -0.00000037206569 -0.00000000000000 -0.00000098991779 25 0.00002544982973 0.00010092007386 -0.00000000000000 26 0.00002535614572 -0.00009866572039 -0.00000000000000 27 0.00002544982973 -0.00010092007386 -0.00000000000000 28 0.00002535614572 0.00009866572039 -0.00000000000000 29 -0.00000050665613 -0.00000107471298 -0.00000000000000 30 -0.00000037206569 0.00000098991779 -0.00000000000000 31 -0.00000050665613 0.00000107471298 -0.00000000000000 32 -0.00000037206569 -0.00000098991779 -0.00000000000000 33 -0.00000360303508 -0.00002233522065 -0.00002233522065 34 -0.00000387918803 0.00002198028846 0.00002198028846 35 -0.00000360303508 0.00002233522065 -0.00002233522065 36 -0.00000387918803 -0.00002198028846 0.00002198028846 37 -0.00000360303508 -0.00002233522065 0.00002233522065 38 -0.00000387918803 0.00002198028846 -0.00002198028846 39 -0.00000360303508 0.00002233522065 0.00002233522065 40 -0.00000387918803 -0.00002198028846 -0.00002198028846 41 0.00026355770546 -0.00000000000000 -0.00000000000000 42 0.00021107160850 -0.00000000000000 -0.00000000000000 43 0.00000264667903 -0.00000000000000 -0.00000000000000 44 0.00000229861913 -0.00000000000000 -0.00000000000000 45 0.00000264667903 -0.00000000000000 -0.00000000000000 46 0.00000229861913 -0.00000000000000 -0.00000000000000 47 -0.00000006902624 -0.00000000000000 -0.00000000000000 48 -0.00000024721825 -0.00000000000000 -0.00000000000000 49 0.00008946317266 -0.00000156018955 -0.00000000000000 50 -0.00004944271030 -0.00000021557740 -0.00000000000000 51 0.00008946317266 0.00000156018955 -0.00000000000000 52 -0.00004944271030 0.00000021557740 -0.00000000000000 53 0.00001061899826 0.00000012433057 -0.00000000000000 54 -0.00001182573498 -0.00000001879673 -0.00000000000000 55 0.00001061899826 -0.00000012433057 -0.00000000000000 56 -0.00001182573498 0.00000001879673 -0.00000000000000 57 0.00008946317266 -0.00000000000000 -0.00000156018955 58 -0.00004944271030 -0.00000000000000 -0.00000021557740 59 0.00001061899826 -0.00000000000000 0.00000012433057 60 -0.00001182573498 -0.00000000000000 -0.00000001879673 61 0.00008946317266 -0.00000000000000 0.00000156018955 62 -0.00004944271030 -0.00000000000000 0.00000021557740 63 0.00001061899826 -0.00000000000000 -0.00000012433057 64 -0.00001182573498 -0.00000000000000 0.00000001879673 frms,max,avg= 7.7613914E-05 9.3686936E-04 1.545E-07 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.04817575540567 -0.00000000000000 -0.00000000000000 2 0.00793302433827 -0.00000000000000 -0.00000000000000 3 -0.00010303827032 -0.00000000000000 -0.00000000000000 4 0.00031831159394 -0.00000000000000 -0.00000000000000 5 -0.00010303827032 -0.00000000000000 -0.00000000000000 6 0.00031831159394 -0.00000000000000 -0.00000000000000 7 -0.00041353853139 -0.00000000000000 -0.00000000000000 8 0.00039496511694 -0.00000000000000 -0.00000000000000 9 -0.00151309692523 -0.00001436617041 -0.00001436617041 10 0.00106760561448 0.00000336543984 0.00000336543984 11 -0.00151309692523 0.00001436617041 -0.00001436617041 12 0.00106760561448 -0.00000336543984 0.00000336543984 13 -0.00151309692523 -0.00001436617041 0.00001436617041 14 0.00106760561448 0.00000336543984 -0.00000336543984 15 -0.00151309692523 0.00001436617041 0.00001436617041 16 0.00106760561448 -0.00000336543984 -0.00000336543984 17 0.00130868275242 -0.00000000000000 0.00518951841540 18 0.00130386532766 -0.00000000000000 -0.00507359490866 19 -0.00002605330344 -0.00000000000000 -0.00005526395857 20 -0.00001913238520 -0.00000000000000 0.00005090361496 21 0.00130868275242 -0.00000000000000 -0.00518951841540 22 0.00130386532766 -0.00000000000000 0.00507359490866 23 -0.00002605330344 -0.00000000000000 0.00005526395857 24 -0.00001913238520 -0.00000000000000 -0.00005090361496 25 0.00130868275242 0.00518951841540 -0.00000000000000 26 0.00130386532766 -0.00507359490866 -0.00000000000000 27 0.00130868275242 -0.00518951841540 -0.00000000000000 28 0.00130386532766 0.00507359490866 -0.00000000000000 29 -0.00002605330344 -0.00005526395857 -0.00000000000000 30 -0.00001913238520 0.00005090361496 -0.00000000000000 31 -0.00002605330344 0.00005526395857 -0.00000000000000 32 -0.00001913238520 -0.00005090361496 -0.00000000000000 33 -0.00018527549737 -0.00114852312790 -0.00114852312790 34 -0.00019947585187 0.00113027178196 0.00113027178196 35 -0.00018527549737 0.00114852312790 -0.00114852312790 36 -0.00019947585187 -0.00113027178196 0.00113027178196 37 -0.00018527549737 -0.00114852312790 0.00114852312790 38 -0.00019947585187 0.00113027178196 -0.00113027178196 39 -0.00018527549737 0.00114852312790 0.00114852312790 40 -0.00019947585187 -0.00113027178196 -0.00113027178196 41 0.01355268098496 -0.00000000000000 -0.00000000000000 42 0.01085373759012 -0.00000000000000 -0.00000000000000 43 0.00013609769630 -0.00000000000000 -0.00000000000000 44 0.00011819973795 -0.00000000000000 -0.00000000000000 45 0.00013609769630 -0.00000000000000 -0.00000000000000 46 0.00011819973795 -0.00000000000000 -0.00000000000000 47 -0.00000354947157 -0.00000000000000 -0.00000000000000 48 -0.00001271247266 -0.00000000000000 -0.00000000000000 49 0.00460038091792 -0.00008022816558 -0.00000000000000 50 -0.00254244617348 -0.00001108543481 -0.00000000000000 51 0.00460038091792 0.00008022816558 -0.00000000000000 52 -0.00254244617348 0.00001108543481 -0.00000000000000 53 0.00054605079944 0.00000639333458 -0.00000000000000 54 -0.00060810369152 -0.00000096656648 -0.00000000000000 55 0.00054605079944 -0.00000639333458 -0.00000000000000 56 -0.00060810369152 0.00000096656648 -0.00000000000000 57 0.00460038091792 -0.00000000000000 -0.00008022816558 58 -0.00254244617348 -0.00000000000000 -0.00001108543481 59 0.00054605079944 -0.00000000000000 0.00000639333458 60 -0.00060810369152 -0.00000000000000 -0.00000096656648 61 0.00460038091792 -0.00000000000000 0.00008022816558 62 -0.00254244617348 -0.00000000000000 0.00001108543481 63 0.00054605079944 -0.00000000000000 -0.00000639333458 64 -0.00060810369152 -0.00000000000000 0.00000096656648 frms,max,avg= 3.9910676E-03 4.8175755E-02 7.945E-06 0.000E+00 0.000E+00 e/A length scales= 1.000000000000 1.000000000000 1.000000000000 bohr = 0.529177208590 0.529177208590 0.529177208590 angstroms prteigrs : about to open file NaClo_EIG Fermi (or HOMO) energy (hartree) = 0.05370 Average Vxc (hartree)= -0.29273 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband=288, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -1.79805 -1.79805 -1.79805 -1.79804 -1.79791 -1.79790 -1.79790 -1.79790 -1.79787 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79785 -1.79785 -1.79785 -1.79782 -1.79782 -1.79782 -1.79781 -1.79768 -1.79767 -1.79767 -1.79767 -0.76650 -0.76648 -0.76646 -0.76642 -0.76634 -0.76633 -0.76632 -0.76630 -0.76630 -0.76629 -0.76629 -0.76626 -0.76626 -0.76625 -0.76624 -0.76623 -0.76622 -0.76621 -0.76618 -0.76618 -0.76617 -0.76616 -0.76615 -0.76613 -0.76613 -0.76612 -0.76611 -0.76610 -0.76601 -0.76601 -0.76600 -0.76599 -0.76598 -0.76597 -0.76597 -0.76596 -0.76595 -0.76595 -0.76594 -0.76593 -0.76593 -0.76591 -0.76589 -0.76589 -0.76587 -0.76586 -0.76586 -0.76585 -0.76584 -0.76583 -0.76583 -0.76582 -0.76582 -0.76582 -0.76581 -0.76579 -0.76579 -0.76579 -0.76578 -0.76578 -0.76576 -0.76576 -0.76576 -0.76575 -0.76574 -0.76574 -0.76572 -0.76572 -0.76572 -0.76571 -0.76571 -0.76570 -0.76570 -0.76569 -0.76568 -0.76568 -0.76568 -0.76568 -0.76567 -0.76566 -0.76566 -0.76565 -0.76564 -0.76564 -0.76563 -0.76561 -0.76561 -0.76560 -0.76560 -0.76557 -0.76557 -0.76555 -0.76553 -0.76553 -0.76551 -0.76551 -0.45988 -0.45642 -0.45634 -0.45628 -0.45374 -0.45365 -0.45359 -0.45192 -0.45176 -0.45170 -0.45163 -0.45050 -0.45032 -0.45032 -0.45032 -0.45032 -0.45022 -0.44991 -0.44990 -0.44986 -0.44901 -0.44891 -0.44887 -0.44871 -0.44870 -0.44866 -0.44838 -0.44831 -0.44831 -0.44831 -0.44831 -0.44806 -0.06206 -0.06206 -0.06205 -0.05822 -0.05390 -0.05389 -0.05389 -0.05286 -0.05277 -0.05270 -0.05249 -0.05246 -0.05242 -0.05242 -0.05238 -0.05236 -0.04858 -0.04858 -0.04852 -0.04852 -0.04847 -0.04847 -0.04721 -0.04717 -0.04711 -0.04495 -0.04494 -0.04493 -0.03367 -0.03366 -0.03363 -0.03363 -0.03360 -0.03360 -0.03162 -0.03160 -0.03157 -0.03086 -0.03084 -0.03082 -0.02397 -0.02396 -0.02396 -0.02249 -0.02247 -0.02243 -0.02243 -0.02240 -0.02238 -0.01896 -0.01894 -0.01890 -0.01889 -0.01885 -0.01884 -0.01780 -0.01780 -0.01779 -0.01570 -0.01569 -0.01569 -0.01410 -0.01409 -0.01409 -0.01295 -0.01293 -0.01288 -0.01223 -0.01218 -0.01214 -0.01168 -0.01163 -0.01160 -0.01145 -0.01103 -0.01097 -0.01095 -0.01095 -0.01094 -0.01083 -0.00946 -0.00946 -0.00946 -0.00635 -0.00634 -0.00555 -0.00551 -0.00548 -0.00523 -0.00515 -0.00507 -0.00415 -0.00410 -0.00407 0.00012 0.00012 0.20327 0.23935 0.23939 0.23944 0.26206 0.26225 0.26228 0.26233 0.28017 0.28017 0.28017 0.28070 0.28074 0.28078 0.28541 0.28541 0.28541 0.29733 0.29733 0.29738 0.29738 0.29743 0.29743 0.30947 0.30948 0.30949 0.30977 0.30981 0.30987 0.31309 0.31311 0.31315 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] , Maximum= 2.1462E+00 at reduced coord. 0.2500 0.0000 0.7500 ,Next maximum= 2.1462E+00 at reduced coord. 0.2500 0.0000 0.2500 , Minimum= -2.3781E-03 at reduced coord. 0.2500 0.0000 0.0000 ,Next minimum= -2.3518E-03 at reduced coord. 0.7500 0.2500 0.2500 , Integrated= 5.1200E+02 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.57719683580316E+02 Hartree energy = 5.70440147564828E+02 XC energy = -1.96550107753438E+02 Ewald energy = -1.09116222428546E+03 PspCore energy = 1.88437805668699E+01 Loc. psp. energy= -1.82290310499328E+03 Spherical terms = 3.57980495482306E+01 >>>>> Internal E= -2.02781377577194E+03 -kT*entropy = -4.10490061055712E-15 >>>>>>>>> Etotal= -2.02781377577194E+03 "Double-counting" decomposition of free energy: Band energy = -2.96120681024432E+02 Ewald energy = -1.09116222428546E+03 PspCore energy = 1.88437805668699E+01 Dble-C XC-energy= -5.15818478269332E+02 Spherical terms = -1.43556168697215E+02 >>>>> Internal E= -2.02781377170957E+03 -kT*entropy = -4.10490061055712E-15 >>>> Etotal (DC)= -2.02781377170957E+03 >Total energy in eV = -5.51796190491261E+04 >Total DC energy in eV = -5.51796189385836E+04 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.65437743E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.67343275E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.67343275E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.8468E-02 GPa] - sigma(1 1)= 7.80944671E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.86550939E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.86550939E-02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- accesswff 1 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 2.29897680E+01 3.54527000E+01 ecut 2.75619940E+01 Hartree etotal -2.0278137717E+03 fcart -9.3686935947E-04 -1.5840508729E-22 -1.0174321534E-22 1.5427277409E-04 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2.5449829726E-05 -1.5840508729E-22 -1.0092007386E-04 2.5356145723E-05 -1.5840508729E-22 9.8665720387E-05 -5.0665612827E-07 -1.5840508611E-22 1.0747129760E-06 -3.7206568576E-07 -1.5840508729E-22 -9.8991778616E-07 2.5449829726E-05 1.0092007386E-04 -1.0174321476E-22 2.5356145723E-05 -9.8665720387E-05 -1.0174321534E-22 2.5449829726E-05 -1.0092007386E-04 -1.0174321534E-22 2.5356145723E-05 9.8665720387E-05 -1.0174321534E-22 -5.0665612827E-07 -1.0747129760E-06 -1.0174321300E-22 -3.7206568576E-07 9.8991778616E-07 -1.0174321534E-22 -5.0665612827E-07 1.0747129760E-06 -1.0174321300E-22 -3.7206568576E-07 -9.8991778616E-07 -1.0174321534E-22 -3.6030350761E-06 -2.2335220654E-05 -2.2335220654E-05 -3.8791880272E-06 2.1980288456E-05 2.1980288456E-05 -3.6030350761E-06 2.2335220654E-05 -2.2335220654E-05 -3.8791880272E-06 -2.1980288456E-05 2.1980288456E-05 -3.6030350761E-06 -2.2335220654E-05 2.2335220654E-05 -3.8791880272E-06 2.1980288456E-05 -2.1980288456E-05 -3.6030350761E-06 2.2335220654E-05 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-1.5840508758E-22 -2.1557740233E-07 1.0618998258E-05 -1.5840508787E-22 1.2433057303E-07 -1.1825734982E-05 -1.5840508729E-22 -1.8796726974E-08 8.9463172660E-05 -1.5840508699E-22 1.5601895490E-06 -4.9442710301E-05 -1.5840508758E-22 2.1557740233E-07 1.0618998258E-05 -1.5840508787E-22 -1.2433057303E-07 -1.1825734982E-05 -1.5840508729E-22 1.8796726974E-08 - fftalg 112 fft_opt_lob 2 iprcch 6 ixc -101130 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 4.30124457E+01 P mkmem 1 natom 64 nband 288 ngfft 108 108 108 ngfftdg 180 180 180 nkpt 1 - npband 16 nsym 8 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 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2.8451507444E+00 5.6903014887E+00 5.6903014887E+00 2.8451507444E+00 0.0000000000E+00 0.0000000000E+00 8.5354522331E+00 5.6903014887E+00 0.0000000000E+00 8.5354522331E+00 0.0000000000E+00 5.6903014887E+00 8.5354522331E+00 5.6903014887E+00 5.6903014887E+00 8.5354522331E+00 xcart 5.0000000000E-02 0.0000000000E+00 0.0000000000E+00 1.0753111427E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0753111427E+01 0.0000000000E+00 1.0753111427E+01 1.0753111427E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0753111427E+01 1.0753111427E+01 0.0000000000E+00 1.0753111427E+01 0.0000000000E+00 1.0753111427E+01 1.0753111427E+01 1.0753111427E+01 1.0753111427E+01 1.0753111427E+01 0.0000000000E+00 5.3765557136E+00 5.3765557136E+00 1.0753111427E+01 5.3765557136E+00 5.3765557136E+00 0.0000000000E+00 1.6129667141E+01 5.3765557136E+00 1.0753111427E+01 1.6129667141E+01 5.3765557136E+00 0.0000000000E+00 5.3765557136E+00 1.6129667141E+01 1.0753111427E+01 5.3765557136E+00 1.6129667141E+01 0.0000000000E+00 1.6129667141E+01 1.6129667141E+01 1.0753111427E+01 1.6129667141E+01 1.6129667141E+01 5.3765557136E+00 0.0000000000E+00 5.3765557136E+00 1.6129667141E+01 0.0000000000E+00 5.3765557136E+00 5.3765557136E+00 1.0753111427E+01 5.3765557136E+00 1.6129667141E+01 1.0753111427E+01 5.3765557136E+00 5.3765557136E+00 0.0000000000E+00 1.6129667141E+01 1.6129667141E+01 0.0000000000E+00 1.6129667141E+01 5.3765557136E+00 1.0753111427E+01 1.6129667141E+01 1.6129667141E+01 1.0753111427E+01 1.6129667141E+01 5.3765557136E+00 5.3765557136E+00 0.0000000000E+00 1.6129667141E+01 5.3765557136E+00 0.0000000000E+00 5.3765557136E+00 1.6129667141E+01 0.0000000000E+00 1.6129667141E+01 1.6129667141E+01 0.0000000000E+00 5.3765557136E+00 5.3765557136E+00 1.0753111427E+01 1.6129667141E+01 5.3765557136E+00 1.0753111427E+01 5.3765557136E+00 1.6129667141E+01 1.0753111427E+01 1.6129667141E+01 1.6129667141E+01 1.0753111427E+01 5.3765557136E+00 5.3765557136E+00 5.3765557136E+00 1.6129667141E+01 5.3765557136E+00 5.3765557136E+00 5.3765557136E+00 1.6129667141E+01 5.3765557136E+00 1.6129667141E+01 1.6129667141E+01 5.3765557136E+00 5.3765557136E+00 5.3765557136E+00 1.6129667141E+01 1.6129667141E+01 5.3765557136E+00 1.6129667141E+01 5.3765557136E+00 1.6129667141E+01 1.6129667141E+01 1.6129667141E+01 1.6129667141E+01 1.6129667141E+01 5.3765557136E+00 0.0000000000E+00 0.0000000000E+00 1.6129667141E+01 0.0000000000E+00 0.0000000000E+00 5.3765557136E+00 1.0753111427E+01 0.0000000000E+00 1.6129667141E+01 1.0753111427E+01 0.0000000000E+00 5.3765557136E+00 0.0000000000E+00 1.0753111427E+01 1.6129667141E+01 0.0000000000E+00 1.0753111427E+01 5.3765557136E+00 1.0753111427E+01 1.0753111427E+01 1.6129667141E+01 1.0753111427E+01 1.0753111427E+01 0.0000000000E+00 5.3765557136E+00 0.0000000000E+00 1.0753111427E+01 5.3765557136E+00 0.0000000000E+00 0.0000000000E+00 1.6129667141E+01 0.0000000000E+00 1.0753111427E+01 1.6129667141E+01 0.0000000000E+00 0.0000000000E+00 5.3765557136E+00 1.0753111427E+01 1.0753111427E+01 5.3765557136E+00 1.0753111427E+01 0.0000000000E+00 1.6129667141E+01 1.0753111427E+01 1.0753111427E+01 1.6129667141E+01 1.0753111427E+01 0.0000000000E+00 0.0000000000E+00 5.3765557136E+00 1.0753111427E+01 0.0000000000E+00 5.3765557136E+00 0.0000000000E+00 1.0753111427E+01 5.3765557136E+00 1.0753111427E+01 1.0753111427E+01 5.3765557136E+00 0.0000000000E+00 0.0000000000E+00 1.6129667141E+01 1.0753111427E+01 0.0000000000E+00 1.6129667141E+01 0.0000000000E+00 1.0753111427E+01 1.6129667141E+01 1.0753111427E+01 1.0753111427E+01 1.6129667141E+01 xred 2.3249084853E-03 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 5.0000000000E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 7.5000000000E-01 2.5000000000E-01 5.0000000000E-01 7.5000000000E-01 2.5000000000E-01 0.0000000000E+00 2.5000000000E-01 7.5000000000E-01 5.0000000000E-01 2.5000000000E-01 7.5000000000E-01 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 0.0000000000E+00 2.5000000000E-01 7.5000000000E-01 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 5.0000000000E-01 2.5000000000E-01 7.5000000000E-01 5.0000000000E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01 0.0000000000E+00 7.5000000000E-01 2.5000000000E-01 5.0000000000E-01 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 7.5000000000E-01 2.5000000000E-01 0.0000000000E+00 2.5000000000E-01 7.5000000000E-01 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 5.0000000000E-01 7.5000000000E-01 2.5000000000E-01 5.0000000000E-01 2.5000000000E-01 7.5000000000E-01 5.0000000000E-01 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 7.5000000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 0.0000000000E+00 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 7.5000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 znucl 11.00000 17.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also http://www.abinit.org/about/?text=acknowledgments. [1] Large scale ab initio calculations based on three levels of parallelization F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008). Comment : in case paral_kgb is non-zero. Strong suggestion to cite this paper in your publications. This paper is also available at http://www.arxiv.org/abs/0707.3405 [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code. M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). Comment : PAW calculations. Strong suggestion to cite this paper. [3] Libxc: A library of exchange and correlation functionals for density functional theory. M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). Comment : to be cited when LibXC is used (negative value of ixc) Strong suggestion to cite this paper. [4] ABINIT : First-principles approach of materials and nanosystem properties. X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger Computer Phys. Comm. 180, 2582-2615 (2009). Comment : the third generic paper describing the ABINIT project. Note that a version of this paper, that is not formatted for Computer Phys. Comm. is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf . The licence allows the authors to put it on the Web. [5] A brief introduction to the ABINIT software package. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Z. Kristallogr. 220, 558-562 (2005). Comment : the second generic paper describing the ABINIT project. Note that this paper should be cited especially if you are using the GW part of ABINIT, as several authors of this part are not in the list of authors of the first or third paper. The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf. Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, the licence allows the authors to put it on the Web). - - Proc. 0 individual time (sec): cpu= 1999.0 wall= 2005.1 ================================================================================ Calculation completed. .Delivered 3 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 32047.5 wall= 32082.2 phonopy-2.13.1/example/NaCl-abinit/supercell-002.out000066400000000000000000002737411420207747400220610ustar00rootroot00000000000000 .Version 7.8.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu4.8 computer) .Copyright (C) 1998-2014 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Thu 30 Oct 2014. - ( at 09h47 ) - input file -> NaCl.in - output file -> NaCl.out - root for input files -> NaCli - root for output files -> NaClo - inpspheads : Reading pseudopotential header in XML form from Na.GGA_PBE-JTH.xml - inpspheads : Reading pseudopotential header in XML form from Cl.GGA_PBE-JTH.xml Symmetries : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 17 xclevel = 2 lmnmax = 8 lnmax = 4 mband = 288 mffmem = 1 P mgfft = 108 mkmem = 1 mpssoang= 2 mpw = 4301 mqgrid = 8300 natom = 64 nfft = 1259712 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 2 occopt = 7 Pmy_natom= 4 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 180 nfftf = 5832000 ================================================================================ P This job should need less than 1706.192 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 18.903 Mbytes ; DEN or POT disk file : 44.497 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- accesswff 1 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 2.29897680E+01 3.54527000E+01 ecut 2.75619940E+01 Hartree - fftalg 112 fft_opt_lob 2 iprcch 6 ixc -101130 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 4.30124457E+01 P mkmem 1 natom 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7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 0.0000000000E+00 2.5000000000E-01 7.5000000000E-01 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 5.0000000000E-01 2.5000000000E-01 7.5000000000E-01 5.0000000000E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01 0.0000000000E+00 7.5000000000E-01 2.5000000000E-01 5.0000000000E-01 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 7.5000000000E-01 2.5000000000E-01 0.0000000000E+00 2.5000000000E-01 7.5000000000E-01 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 5.0000000000E-01 7.5000000000E-01 2.5000000000E-01 5.0000000000E-01 2.5000000000E-01 7.5000000000E-01 5.0000000000E-01 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01 2.5232490849E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 7.5000000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 0.0000000000E+00 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 7.5000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 znucl 11.00000 17.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 16 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 21.5062229 0.0000000 0.0000000 G(1)= 0.0464982 0.0000000 0.0000000 R(2)= 0.0000000 21.5062229 0.0000000 G(2)= 0.0000000 0.0464982 0.0000000 R(3)= 0.0000000 0.0000000 21.5062229 G(3)= 0.0000000 0.0000000 0.0464982 Unit cell volume ucvol= 9.9470070E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 108 ecut(hartree)= 27.562 => boxcut(ratio)= 2.12490 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 180 180 180 ecut(hartree)= 73.499 => boxcut(ratio)= 2.16872 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is Na.GGA_PBE-JTH.xml - pspatm: opening atomic psp file Na.GGA_PBE-JTH.xml - pspatm : Reading pseudopotential header in XML form from Na.GGA_PBE-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.60198715 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.54109E-03 BB= 0.59520E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60198715 mmax= 1349 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 pawpsp_calc: WARNING - Max. radius for Vloc was too large (> 20.00 a.u.) ! Numeric noise was possible. Mesh size for Vloc has been set to 1768. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is Cl.GGA_PBE-JTH.xml - pspatm: opening atomic psp file Cl.GGA_PBE-JTH.xml - pspatm : Reading pseudopotential header in XML form from Cl.GGA_PBE-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.80315674 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1400 , AA= 0.50355E-03 BB= 0.85603E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.61320365 mmax= 962 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 pawpsp_calc: WARNING - Max. radius for Vloc was too large (> 20.00 a.u.) ! Numeric noise was possible. Mesh size for Vloc has been set to 1238. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 1.87439218E+05 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 288 bands with npw= 4301 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 4301.000 4301.000 ================================================================================ iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2027.9669886163 -2.028E+03 1.141E-03 1.021E+02 ETOT 2 -2027.8025496763 1.644E-01 2.204E-04 1.722E+01 ETOT 3 -2027.8064622792 -3.913E-03 7.336E-05 5.356E+00 ETOT 4 -2027.8130635300 -6.601E-03 3.240E-05 1.231E-01 ETOT 5 -2027.8137562682 -6.927E-04 1.627E-05 2.842E-03 ETOT 6 -2027.8137641487 -7.881E-06 1.005E-05 2.687E-04 ETOT 7 -2027.8137640795 6.924E-08 1.135E-05 3.380E-05 ETOT 8 -2027.8137658070 -1.727E-06 9.725E-06 1.312E-05 ETOT 9 -2027.8137656652 1.418E-07 9.845E-06 3.539E-06 ETOT 10 -2027.8137659217 -2.565E-07 7.623E-06 3.223E-06 ETOT 11 -2027.8137659025 1.916E-08 7.011E-06 1.415E-06 ETOT 12 -2027.8137659671 -6.453E-08 4.351E-06 1.200E-06 ETOT 13 -2027.8137659069 6.014E-08 2.615E-06 1.003E-06 ETOT 14 -2027.8137659529 -4.598E-08 1.956E-06 6.343E-07 ETOT 15 -2027.8137659346 1.830E-08 1.412E-06 5.405E-07 ETOT 16 -2027.8137659046 2.996E-08 1.064E-06 5.864E-07 ETOT 17 -2027.8137659472 -4.257E-08 4.350E-07 1.452E-07 ETOT 18 -2027.8137659023 4.488E-08 3.583E-07 2.620E-07 ETOT 19 -2027.8137659536 -5.130E-08 1.803E-07 6.016E-08 ETOT 20 -2027.8137659534 2.269E-10 1.854E-07 6.993E-08 ETOT 21 -2027.8137659535 -1.189E-10 1.083E-07 6.368E-08 ETOT 22 -2027.8137659166 3.696E-08 9.738E-08 7.456E-08 ETOT 23 -2027.8137659508 -3.419E-08 6.423E-08 1.224E-07 ETOT 24 -2027.8137659536 -2.887E-09 2.844E-08 7.733E-08 ETOT 25 -2027.8137659433 1.036E-08 3.474E-08 1.539E-07 ETOT 26 -2027.8137659535 -1.021E-08 2.877E-08 7.246E-08 ETOT 27 -2027.8137659202 3.332E-08 2.954E-08 9.516E-08 ETOT 28 -2027.8137659500 -2.980E-08 3.990E-08 6.212E-08 ETOT 29 -2027.8137659529 -2.952E-09 2.708E-08 2.931E-08 ETOT 30 -2027.8137659388 1.418E-08 5.305E-08 1.390E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.64797298E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.67209169E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.67209169E-06 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 30 was not enough SCF cycles to converge; density residual= 1.390E-07 exceeds tolvrs= 1.000E-12 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 98.360898080822722 Compensation charge over fine fft grid = 98.360797997004539 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 -0.66274 0.07436 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.07436 0.00222 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.90413 -0.00000 -0.00000 0.05572 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.90413 -0.00000 0.00000 0.05572 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.90413 0.00000 0.00000 0.05572 0.00000 -0.00000 0.05572 0.00000 0.00000 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.05572 0.00000 -0.00000 -0.00053 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.05572 -0.00000 -0.00000 -0.00053 Atom # 64 2.53554 0.10025 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.10025 11.96168 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.50110 0.00000 0.00000 0.01329 0.00000 -0.00000 0.00000 0.00000 0.00000 0.50110 0.00000 0.00000 0.01329 0.00000 0.00000 0.00000 0.00000 0.00000 0.50110 -0.00000 0.00000 0.01329 -0.00000 -0.00000 0.01329 0.00000 -0.00000 -29.41035 0.00000 -0.00000 0.00000 0.00000 0.00000 0.01329 0.00000 0.00000 -29.41035 0.00000 0.00000 0.00000 -0.00000 0.00000 0.01329 -0.00000 0.00000 -29.41036 Augmentation waves occupancies Rhoij: Atom # 1 2.00025 -0.00474 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00474 0.32440 0.00003 0.00003 0.00000 -0.00004 -0.00004 0.00002 0.00000 0.00003 2.00119 0.00000 0.00000 -0.00391 0.00000 0.00000 0.00000 0.00003 0.00000 2.00119 0.00000 0.00000 -0.00391 0.00000 0.00000 0.00000 0.00000 0.00000 2.00118 0.00000 0.00000 -0.00395 0.00003 -0.00004 -0.00391 0.00000 0.00000 0.50643 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00391 0.00000 0.00002 0.50643 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00395 0.00001 0.00001 0.50675 Atom # 64 1.91011 0.00260 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00260 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 1.73231 0.00000 -0.00000 0.00195 0.00000 0.00000 0.00000 0.00000 0.00000 1.73231 0.00000 0.00000 0.00195 0.00000 0.00000 -0.00000 -0.00000 0.00000 1.73225 0.00000 0.00000 0.00195 0.00000 0.00000 0.00195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00195 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00195 0.00000 0.00000 0.00000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.9942E-10; max= 5.3047E-08 0.2500 0.2500 0.2500 1 5.30472E-08 kpt; spin; max resid(k); each band: 6.42E-16 1.96E-14 1.34E-14 2.58E-14 2.95E-14 6.74E-14 1.36E-15 1.68E-13 3.42E-13 3.38E-13 6.43E-14 1.21E-13 2.87E-13 4.57E-14 9.22E-14 2.18E-15 1.21E-15 8.88E-16 2.29E-16 2.85E-17 9.80E-16 3.07E-16 3.79E-17 2.23E-17 1.52E-14 2.79E-15 1.46E-15 2.80E-16 1.07E-15 5.29E-16 2.24E-16 2.22E-17 7.73E-12 1.25E-12 1.58E-12 2.45E-11 1.83E-11 1.62E-11 1.15E-11 3.05E-11 2.98E-11 4.01E-11 3.10E-11 8.85E-12 2.83E-11 2.23E-11 4.82E-11 1.28E-11 1.34E-11 9.25E-12 2.52E-11 1.78E-11 2.05E-11 1.18E-11 3.20E-11 3.19E-11 2.66E-11 2.65E-11 1.60E-11 2.60E-11 2.30E-11 1.63E-11 1.00E-11 4.14E-11 2.52E-11 2.55E-11 3.29E-12 2.00E-11 2.93E-11 2.40E-11 2.29E-11 1.97E-11 3.17E-11 1.42E-11 1.02E-11 4.20E-11 2.85E-11 2.38E-11 4.30E-11 1.52E-11 2.01E-11 1.85E-12 2.77E-11 6.18E-12 1.62E-11 3.19E-11 2.30E-11 1.05E-11 2.04E-11 1.73E-11 8.29E-12 1.10E-11 8.05E-12 3.31E-11 1.12E-11 4.31E-11 1.57E-11 2.21E-12 7.95E-12 2.30E-12 3.18E-12 1.35E-12 7.01E-12 3.64E-12 8.89E-12 1.92E-13 2.79E-12 4.89E-12 1.29E-11 6.60E-13 1.08E-11 3.14E-12 5.22E-14 6.98E-14 2.71E-14 7.20E-14 7.69E-14 4.85E-14 7.52E-14 8.35E-14 4.56E-14 4.42E-14 6.48E-14 8.00E-14 2.65E-14 6.63E-15 6.72E-15 1.18E-14 9.81E-13 7.36E-13 6.88E-13 8.80E-13 2.27E-12 2.41E-12 2.13E-12 4.03E-12 2.86E-12 6.35E-12 2.64E-12 2.83E-11 3.46E-12 5.31E-12 1.81E-12 3.91E-12 6.25E-13 6.52E-13 7.97E-13 4.35E-13 8.94E-13 4.81E-13 7.14E-13 2.11E-12 1.42E-13 6.93E-13 6.09E-13 4.16E-13 5.30E-13 4.49E-13 6.50E-13 5.89E-13 3.48E-13 4.85E-13 3.74E-13 3.52E-13 1.62E-12 1.08E-12 1.76E-12 9.59E-13 1.79E-12 7.91E-13 1.04E-12 1.16E-12 6.54E-13 5.99E-13 1.06E-12 9.77E-13 7.18E-13 6.61E-13 6.21E-13 5.96E-13 5.51E-13 7.57E-13 3.85E-13 3.73E-13 4.75E-13 2.51E-13 4.75E-13 3.35E-13 8.33E-13 1.13E-12 6.14E-13 9.61E-13 9.37E-13 5.44E-13 6.51E-13 1.09E-12 6.74E-13 2.96E-13 3.50E-13 3.50E-13 6.80E-13 3.45E-12 6.52E-13 1.25E-12 1.06E-12 1.30E-12 6.18E-13 1.08E-12 7.51E-13 7.43E-13 8.81E-13 9.53E-13 1.28E-12 7.40E-13 8.20E-13 1.83E-12 2.00E-13 5.40E-13 1.37E-12 1.59E-12 1.38E-12 1.55E-12 9.55E-12 1.38E-12 1.10E-12 4.06E-13 5.66E-13 1.21E-12 1.39E-12 9.69E-13 3.43E-12 1.74E-13 2.73E-12 1.63E-12 1.35E-12 5.97E-13 7.30E-13 4.94E-13 6.24E-13 1.45E-12 1.47E-13 9.47E-14 3.90E-13 7.22E-14 1.45E-13 1.40E-13 4.74E-13 9.62E-14 2.61E-13 2.81E-13 3.04E-13 2.77E-13 1.60E-13 2.15E-13 5.06E-13 1.30E-13 2.71E-13 2.62E-13 2.07E-13 2.24E-13 2.39E-13 1.68E-13 2.41E-13 2.65E-13 1.45E-13 1.13E-12 2.24E-13 4.75E-13 3.35E-13 4.73E-13 2.07E-13 1.86E-13 1.96E-13 2.32E-13 4.84E-13 2.08E-13 4.06E-13 5.73E-13 2.26E-13 3.84E-09 3.09E-09 2.69E-09 5.61E-10 6.66E-10 1.17E-09 4.79E-08 4.17E-10 5.30E-08 reduced coordinates (array xred) for 64 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.250000000000 0.250000000000 0.500000000000 0.250000000000 0.250000000000 0.000000000000 0.750000000000 0.250000000000 0.500000000000 0.750000000000 0.250000000000 0.000000000000 0.250000000000 0.750000000000 0.500000000000 0.250000000000 0.750000000000 0.000000000000 0.750000000000 0.750000000000 0.500000000000 0.750000000000 0.750000000000 0.250000000000 0.000000000000 0.250000000000 0.750000000000 0.000000000000 0.250000000000 0.250000000000 0.500000000000 0.250000000000 0.750000000000 0.500000000000 0.250000000000 0.250000000000 0.000000000000 0.750000000000 0.750000000000 0.000000000000 0.750000000000 0.250000000000 0.500000000000 0.750000000000 0.750000000000 0.500000000000 0.750000000000 0.250000000000 0.250000000000 0.000000000000 0.750000000000 0.250000000000 0.000000000000 0.250000000000 0.750000000000 0.000000000000 0.750000000000 0.750000000000 0.000000000000 0.250000000000 0.250000000000 0.500000000000 0.750000000000 0.250000000000 0.500000000000 0.250000000000 0.750000000000 0.500000000000 0.750000000000 0.750000000000 0.500000000000 0.252324908485 0.250000000000 0.250000000000 0.750000000000 0.250000000000 0.250000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.750000000000 0.250000000000 0.250000000000 0.250000000000 0.750000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.750000000000 0.750000000000 0.750000000000 0.750000000000 0.250000000000 0.000000000000 0.000000000000 0.750000000000 0.000000000000 0.000000000000 0.250000000000 0.500000000000 0.000000000000 0.750000000000 0.500000000000 0.000000000000 0.250000000000 0.000000000000 0.500000000000 0.750000000000 0.000000000000 0.500000000000 0.250000000000 0.500000000000 0.500000000000 0.750000000000 0.500000000000 0.500000000000 0.000000000000 0.250000000000 0.000000000000 0.500000000000 0.250000000000 0.000000000000 0.000000000000 0.750000000000 0.000000000000 0.500000000000 0.750000000000 0.000000000000 0.000000000000 0.250000000000 0.500000000000 0.500000000000 0.250000000000 0.500000000000 0.000000000000 0.750000000000 0.500000000000 0.500000000000 0.750000000000 0.500000000000 0.000000000000 0.000000000000 0.250000000000 0.500000000000 0.000000000000 0.250000000000 0.000000000000 0.500000000000 0.250000000000 0.500000000000 0.500000000000 0.250000000000 0.000000000000 0.000000000000 0.750000000000 0.500000000000 0.000000000000 0.750000000000 0.000000000000 0.500000000000 0.750000000000 0.500000000000 0.500000000000 0.750000000000 rms dE/dt= 2.0746E-03; max dE/dt= 2.6027E-02; dE/dt below (all hartree) 1 0.000081706131 0.000513008775 0.000513008775 2 0.000073452300 -0.000500577305 -0.000500577305 3 0.000081706131 -0.000513008775 0.000513008775 4 0.000073452300 0.000500577305 -0.000500577305 5 0.000081706131 0.000513008775 -0.000513008775 6 0.000073452300 -0.000500577305 0.000500577305 7 0.000081706131 -0.000513008775 -0.000513008775 8 0.000073452300 0.000500577305 0.000500577305 9 -0.004494073355 0.000000000000 0.000000000000 10 -0.005681758452 0.000000000000 0.000000000000 11 -0.000054966486 0.000000000000 0.000000000000 12 -0.000062460721 0.000000000000 0.000000000000 13 -0.000054966486 0.000000000000 0.000000000000 14 -0.000062460721 0.000000000000 0.000000000000 15 -0.000003385188 0.000000000000 0.000000000000 16 0.000002567461 0.000000000000 0.000000000000 17 -0.001941627117 -0.000015033531 0.000000000000 18 0.001081300666 -0.000005390907 0.000000000000 19 -0.001941627117 0.000015033531 0.000000000000 20 0.001081300666 0.000005390907 0.000000000000 21 -0.000171577720 -0.000007087153 -0.000000000000 22 0.000192123354 -0.000007430985 0.000000000000 23 -0.000171577720 0.000007087153 -0.000000000000 24 0.000192123354 0.000007430985 0.000000000000 25 -0.001941627117 0.000000000000 -0.000015033531 26 0.001081300666 0.000000000000 -0.000005390907 27 -0.000171577720 -0.000000000000 -0.000007087153 28 0.000192123354 -0.000000000000 -0.000007430985 29 -0.001941627117 0.000000000000 0.000015033531 30 0.001081300666 0.000000000000 0.000005390907 31 -0.000171577720 -0.000000000000 0.000007087153 32 0.000192123354 0.000000000000 0.000007430985 33 0.026027096033 0.000000000000 0.000000000000 34 -0.001463535874 0.000000000000 0.000000000000 35 0.000596495431 0.000000000000 0.000000000000 36 -0.000740379690 0.000000000000 0.000000000000 37 0.000596495431 0.000000000000 0.000000000000 38 -0.000740379690 0.000000000000 0.000000000000 39 0.000199331376 0.000000000000 0.000000000000 40 -0.000204981821 0.000000000000 0.000000000000 41 0.000925110928 -0.000014792009 -0.000014792009 42 -0.000596580792 0.000003539765 0.000003539765 43 0.000925110928 0.000014792009 -0.000014792009 44 -0.000596580792 -0.000003539765 0.000003539765 45 0.000925110928 -0.000014792009 0.000014792009 46 -0.000596580792 0.000003539765 -0.000003539765 47 0.000925110928 0.000014792009 0.000014792009 48 -0.000596580792 -0.000003539765 -0.000003539765 49 -0.001560343589 0.000000000000 -0.002288483020 50 -0.001580552174 -0.000000000000 0.002361153887 51 0.000019983622 0.000000000000 -0.000216340960 52 0.000022469225 0.000000000000 0.000217603771 53 -0.001560343589 0.000000000000 0.002288483020 54 -0.001580552174 -0.000000000000 -0.002361153887 55 0.000019983622 0.000000000000 0.000216340960 56 0.000022469225 0.000000000000 -0.000217603771 57 -0.001560343589 -0.002288483020 0.000000000000 58 -0.001580552174 0.002361153887 0.000000000000 59 -0.001560343589 0.002288483020 0.000000000000 60 -0.001580552174 -0.002361153887 0.000000000000 61 0.000019983622 -0.000216340960 0.000000000000 62 0.000022469225 0.000217603771 0.000000000000 63 0.000019983622 0.000216340960 0.000000000000 64 0.000022469225 -0.000217603771 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 5.69030148871436 0.00000000000000 0.00000000000000 3 0.00000000000000 5.69030148871436 0.00000000000000 4 5.69030148871436 5.69030148871436 0.00000000000000 5 0.00000000000000 0.00000000000000 5.69030148871436 6 5.69030148871436 0.00000000000000 5.69030148871436 7 0.00000000000000 5.69030148871436 5.69030148871436 8 5.69030148871436 5.69030148871436 5.69030148871436 9 0.00000000000000 2.84515074435718 2.84515074435718 10 5.69030148871436 2.84515074435718 2.84515074435718 11 0.00000000000000 8.53545223307154 2.84515074435718 12 5.69030148871436 8.53545223307154 2.84515074435718 13 0.00000000000000 2.84515074435718 8.53545223307154 14 5.69030148871436 2.84515074435718 8.53545223307154 15 0.00000000000000 8.53545223307154 8.53545223307154 16 5.69030148871436 8.53545223307154 8.53545223307154 17 2.84515074435718 0.00000000000000 2.84515074435718 18 8.53545223307154 0.00000000000000 2.84515074435718 19 2.84515074435718 5.69030148871436 2.84515074435718 20 8.53545223307154 5.69030148871436 2.84515074435718 21 2.84515074435718 0.00000000000000 8.53545223307154 22 8.53545223307154 0.00000000000000 8.53545223307154 23 2.84515074435718 5.69030148871436 8.53545223307154 24 8.53545223307154 5.69030148871436 8.53545223307154 25 2.84515074435718 2.84515074435718 0.00000000000000 26 8.53545223307154 2.84515074435718 0.00000000000000 27 2.84515074435718 8.53545223307154 0.00000000000000 28 8.53545223307154 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5.69030148871436 47 2.84515074435718 5.69030148871436 5.69030148871436 48 8.53545223307154 5.69030148871436 5.69030148871436 49 0.00000000000000 2.84515074435718 0.00000000000000 50 5.69030148871436 2.84515074435718 0.00000000000000 51 0.00000000000000 8.53545223307154 0.00000000000000 52 5.69030148871436 8.53545223307154 0.00000000000000 53 0.00000000000000 2.84515074435718 5.69030148871436 54 5.69030148871436 2.84515074435718 5.69030148871436 55 0.00000000000000 8.53545223307154 5.69030148871436 56 5.69030148871436 8.53545223307154 5.69030148871436 57 0.00000000000000 0.00000000000000 2.84515074435718 58 5.69030148871436 0.00000000000000 2.84515074435718 59 0.00000000000000 5.69030148871436 2.84515074435718 60 5.69030148871436 5.69030148871436 2.84515074435718 61 0.00000000000000 0.00000000000000 8.53545223307154 62 5.69030148871436 0.00000000000000 8.53545223307154 63 0.00000000000000 5.69030148871436 8.53545223307154 64 5.69030148871436 5.69030148871436 8.53545223307154 cartesian forces (hartree/bohr) at end: 1 -0.00000376976340 -0.00002385396907 -0.00002385396907 2 -0.00000338597537 0.00002327592848 0.00002327592848 3 -0.00000376976340 0.00002385396907 -0.00002385396907 4 -0.00000338597537 -0.00002327592848 0.00002327592848 5 -0.00000376976340 -0.00002385396907 0.00002385396907 6 -0.00000338597537 0.00002327592848 -0.00002327592848 7 -0.00000376976340 0.00002385396907 0.00002385396907 8 -0.00000338597537 -0.00002327592848 -0.00002327592848 9 0.00020899560767 -0.00000000000000 0.00000000000000 10 0.00026422079088 -0.00000000000000 0.00000000000000 11 0.00000258526314 -0.00000000000000 0.00000000000000 12 0.00000293373136 -0.00000000000000 0.00000000000000 13 0.00000258526314 -0.00000000000000 0.00000000000000 14 0.00000293373136 -0.00000000000000 0.00000000000000 15 0.00000018682718 -0.00000000000000 0.00000000000000 16 -0.00000008996009 -0.00000000000000 0.00000000000000 17 0.00009031152931 0.00000069903170 0.00000000000000 18 -0.00005024907971 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0.00000000000000 0.00010978933412 55 -0.00000089977969 -0.00000000000000 -0.00001005945866 56 -0.00000101535568 -0.00000000000000 0.00001011817705 57 0.00007258254313 0.00010641027182 0.00000000000000 58 0.00007352220535 -0.00010978933412 0.00000000000000 59 0.00007258254313 -0.00010641027182 0.00000000000000 60 0.00007352220535 0.00010978933412 0.00000000000000 61 -0.00000089977969 0.00001005945866 0.00000000000000 62 -0.00000101535568 -0.00001011817705 0.00000000000000 63 -0.00000089977969 -0.00001005945866 0.00000000000000 64 -0.00000101535568 0.00001011817705 0.00000000000000 frms,max,avg= 9.6462987E-05 1.2101829E-03 -2.942E-08 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00019384901202 -0.00122662030508 -0.00122662030508 2 -0.00017411383957 0.00119689626511 0.00119689626511 3 -0.00019384901202 0.00122662030508 -0.00122662030508 4 -0.00017411383957 -0.00119689626511 0.00119689626511 5 -0.00019384901202 -0.00122662030508 0.00122662030508 6 -0.00017411383957 0.00119689626511 -0.00119689626511 7 -0.00019384901202 0.00122662030508 0.00122662030508 8 -0.00017411383957 -0.00119689626511 -0.00119689626511 9 0.01074698534440 -0.00000000000000 0.00000000000000 10 0.01358677820535 -0.00000000000000 0.00000000000000 11 0.00013293956478 -0.00000000000000 0.00000000000000 12 0.00015085851918 -0.00000000000000 0.00000000000000 13 0.00013293956478 -0.00000000000000 0.00000000000000 14 0.00015085851918 -0.00000000000000 0.00000000000000 15 0.00000960703896 -0.00000000000000 0.00000000000000 16 -0.00000462593345 -0.00000000000000 0.00000000000000 17 0.00464400516717 0.00003594565215 0.00000000000000 18 -0.00258391135243 0.00001288982990 0.00000000000000 19 0.00464400516717 -0.00003594565215 0.00000000000000 20 -0.00258391135243 -0.00001288982990 0.00000000000000 21 0.00041176073440 0.00001694560931 0.00000000000000 22 -0.00045786010607 0.00001776772106 0.00000000000000 23 0.00041176073440 -0.00001694560931 0.00000000000000 24 -0.00045786010607 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-0.00000846369026 -0.00000846369026 43 -0.00221045671990 -0.00003536816358 0.00003536816358 44 0.00142795660504 0.00000846369026 -0.00000846369026 45 -0.00221045671990 0.00003536816358 -0.00003536816358 46 0.00142795660504 -0.00000846369026 0.00000846369026 47 -0.00221045671990 -0.00003536816358 -0.00003536816358 48 0.00142795660504 0.00000846369026 0.00000846369026 49 0.00373234411968 -0.00000000000000 0.00547183572167 50 0.00378066348957 0.00000000000000 -0.00564559407690 51 -0.00004626852794 -0.00000000000000 0.00051727811887 52 -0.00005221168374 -0.00000000000000 -0.00052029753989 53 0.00373234411968 -0.00000000000000 -0.00547183572167 54 0.00378066348957 0.00000000000000 0.00564559407690 55 -0.00004626852794 -0.00000000000000 -0.00051727811887 56 -0.00005221168374 -0.00000000000000 0.00052029753989 57 0.00373234411968 0.00547183572167 0.00000000000000 58 0.00378066348957 -0.00564559407690 0.00000000000000 59 0.00373234411968 -0.00547183572167 0.00000000000000 60 0.00378066348957 0.00564559407690 0.00000000000000 61 -0.00004626852794 0.00051727811887 0.00000000000000 62 -0.00005221168374 -0.00052029753989 0.00000000000000 63 -0.00004626852794 -0.00051727811887 0.00000000000000 64 -0.00005221168374 0.00052029753989 0.00000000000000 frms,max,avg= 4.9603258E-03 6.2230102E-02 -1.513E-06 0.000E+00 0.000E+00 e/A length scales= 1.000000000000 1.000000000000 1.000000000000 bohr = 0.529177208590 0.529177208590 0.529177208590 angstroms prteigrs : about to open file NaClo_EIG Fermi (or HOMO) energy (hartree) = 0.05370 Average Vxc (hartree)= -0.29273 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband=288, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -1.79862 -1.79797 -1.79796 -1.79795 -1.79795 -1.79795 -1.79795 -1.79789 -1.79787 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79785 -1.79785 -1.79783 -1.79776 -1.79776 -1.79776 -1.79776 -1.79775 -1.79775 -1.79708 -0.76676 -0.76675 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0.20327 0.23930 0.23939 0.23948 0.26202 0.26222 0.26228 0.26239 0.28016 0.28016 0.28017 0.28064 0.28075 0.28085 0.28539 0.28541 0.28543 0.29726 0.29729 0.29738 0.29738 0.29746 0.29749 0.30943 0.30947 0.30953 0.30974 0.30983 0.30988 0.31307 0.31312 0.31319 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] , Maximum= 2.1462E+00 at reduced coord. 0.5000 0.2500 0.2500 ,Next maximum= 2.1462E+00 at reduced coord. 0.0000 0.7500 0.7500 , Minimum= -2.3526E-03 at reduced coord. 0.0000 0.7500 0.0000 ,Next minimum= -2.3526E-03 at reduced coord. 0.0000 0.7500 0.5000 , Integrated= 5.1200E+02 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.57719676853751E+02 Hartree energy = 5.70439849614718E+02 XC energy = -1.96550108744882E+02 Ewald energy = -1.09116274645201E+03 PspCore energy = 1.88437805668699E+01 Loc. psp. energy= -1.82290229504496E+03 Spherical terms = 3.57980674801547E+01 >>>>> Internal E= -2.02781377572636E+03 -kT*entropy = -4.10214115241102E-15 >>>>>>>>> Etotal= -2.02781377572636E+03 "Double-counting" decomposition of free energy: Band energy = -2.96120440912816E+02 Ewald energy = -1.09116274645201E+03 PspCore energy = 1.88437805668699E+01 Dble-C XC-energy= -5.15818178591538E+02 Spherical terms = -1.43556180549252E+02 >>>>> Internal E= -2.02781376593875E+03 -kT*entropy = -4.10214115241102E-15 >>>> Etotal (DC)= -2.02781376593875E+03 >Total energy in eV = -5.51796190478860E+04 >Total DC energy in eV = -5.51796187815516E+04 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.64797298E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.67209169E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.67209169E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.8379E-02 GPa] - sigma(1 1)= 7.79060417E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.86156384E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.86156384E-02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- accesswff 1 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 2.29897680E+01 3.54527000E+01 ecut 2.75619940E+01 Hartree etotal -2.0278137659E+03 fcart -3.7697634047E-06 -2.3853969073E-05 -2.3853969073E-05 -3.3859753725E-06 2.3275928479E-05 2.3275928479E-05 -3.7697634047E-06 2.3853969073E-05 -2.3853969073E-05 -3.3859753725E-06 -2.3275928479E-05 2.3275928479E-05 -3.7697634047E-06 -2.3853969073E-05 2.3853969073E-05 -3.3859753725E-06 2.3275928479E-05 -2.3275928479E-05 -3.7697634047E-06 2.3853969073E-05 2.3853969073E-05 -3.3859753725E-06 -2.3275928479E-05 -2.3275928479E-05 2.0899560767E-04 -0.0000000000E+00 5.2939559203E-23 2.6422079088E-04 -0.0000000000E+00 5.2939559203E-23 2.5852631444E-06 -0.0000000000E+00 5.2939559203E-23 2.9337313560E-06 -0.0000000000E+00 5.2939559203E-23 2.5852631444E-06 -0.0000000000E+00 5.2939559203E-23 2.9337313560E-06 -0.0000000000E+00 5.2939559203E-23 1.8682717807E-07 -0.0000000000E+00 5.2939559203E-23 -8.9960090320E-08 -0.0000000000E+00 5.2939559203E-23 9.0311529310E-05 6.9903169799E-07 5.2939559203E-23 -5.0249079714E-05 2.5066730310E-07 5.2939559203E-23 9.0311529310E-05 -6.9903169799E-07 5.2939559203E-23 -5.0249079714E-05 -2.5066730310E-07 5.2939559203E-23 8.0074720624E-06 3.2953966166E-07 5.2939560377E-23 -8.9039621837E-06 3.4552719114E-07 5.2939559203E-23 8.0074720624E-06 -3.2953966166E-07 5.2939560377E-23 -8.9039621837E-06 -3.4552719114E-07 5.2939559203E-23 9.0311529310E-05 -0.0000000000E+00 6.9903169799E-07 -5.0249079714E-05 -0.0000000000E+00 2.5066730310E-07 8.0074720624E-06 1.1737788238E-30 3.2953966166E-07 -8.9039621837E-06 5.8688941191E-31 3.4552719114E-07 9.0311529310E-05 -0.0000000000E+00 -6.9903169799E-07 -5.0249079714E-05 -0.0000000000E+00 -2.5066730310E-07 8.0074720624E-06 1.1737788238E-30 -3.2953966166E-07 -8.9039621837E-06 -0.0000000000E+00 -3.4552719114E-07 -1.2101829061E-03 -0.0000000000E+00 5.2939559203E-23 6.8081161589E-05 -0.0000000000E+00 5.2939559203E-23 -2.7706523645E-05 -0.0000000000E+00 5.2939559203E-23 3.4455722616E-05 -0.0000000000E+00 5.2939559203E-23 -2.7706523645E-05 -0.0000000000E+00 5.2939559203E-23 3.4455722616E-05 -0.0000000000E+00 5.2939559203E-23 -9.2391220144E-06 -0.0000000000E+00 5.2939559203E-23 9.5607016486E-06 -0.0000000000E+00 5.2939559203E-23 -4.2986542793E-05 6.8780133246E-07 6.8780133246E-07 2.7769337059E-05 -1.6459258410E-07 -1.6459258410E-07 -4.2986542793E-05 -6.8780133246E-07 6.8780133246E-07 2.7769337059E-05 1.6459258410E-07 -1.6459258410E-07 -4.2986542793E-05 6.8780133246E-07 -6.8780133246E-07 2.7769337059E-05 -1.6459258410E-07 1.6459258410E-07 -4.2986542793E-05 -6.8780133246E-07 -6.8780133246E-07 2.7769337059E-05 1.6459258410E-07 1.6459258410E-07 7.2582543134E-05 -0.0000000000E+00 1.0641027182E-04 7.3522205351E-05 2.9344470596E-31 -1.0978933412E-04 -8.9977968727E-07 -0.0000000000E+00 1.0059458660E-05 -1.0153556761E-06 -0.0000000000E+00 -1.0118177055E-05 7.2582543134E-05 -0.0000000000E+00 -1.0641027182E-04 7.3522205351E-05 2.9344470596E-31 1.0978933412E-04 -8.9977968727E-07 -0.0000000000E+00 -1.0059458660E-05 -1.0153556761E-06 -0.0000000000E+00 1.0118177055E-05 7.2582543134E-05 1.0641027182E-04 5.2939559203E-23 7.3522205351E-05 -1.0978933412E-04 5.2939559203E-23 7.2582543134E-05 -1.0641027182E-04 5.2939559203E-23 7.3522205351E-05 1.0978933412E-04 5.2939559203E-23 -8.9977968727E-07 1.0059458660E-05 5.2939559203E-23 -1.0153556761E-06 -1.0118177055E-05 5.2939559203E-23 -8.9977968727E-07 -1.0059458660E-05 5.2939559203E-23 -1.0153556761E-06 1.0118177055E-05 5.2939559203E-23 - fftalg 112 fft_opt_lob 2 iprcch 6 ixc -101130 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 4.30124457E+01 P mkmem 1 natom 64 nband 288 ngfft 108 108 108 ngfftdg 180 180 180 nkpt 1 - npband 16 nsym 8 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 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0.000000 0.000000 0.000000 occopt 7 paral_kgb 1 pawecutdg 7.34986508E+01 Hartree rprim 2.1506222854E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.1506222854E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.1506222854E+01 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 99 strten 2.6479729804E-06 2.6720916874E-06 2.6720916874E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 tolvrs 1.00000000E-12 tsmear 1.00000000E-02 Hartree typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 useylm 1 wfoptalg 14 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.6903014887E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.6903014887E+00 0.0000000000E+00 5.6903014887E+00 5.6903014887E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.6903014887E+00 5.6903014887E+00 0.0000000000E+00 5.6903014887E+00 0.0000000000E+00 5.6903014887E+00 5.6903014887E+00 5.6903014887E+00 5.6903014887E+00 5.6903014887E+00 0.0000000000E+00 2.8451507444E+00 2.8451507444E+00 5.6903014887E+00 2.8451507444E+00 2.8451507444E+00 0.0000000000E+00 8.5354522331E+00 2.8451507444E+00 5.6903014887E+00 8.5354522331E+00 2.8451507444E+00 0.0000000000E+00 2.8451507444E+00 8.5354522331E+00 5.6903014887E+00 2.8451507444E+00 8.5354522331E+00 0.0000000000E+00 8.5354522331E+00 8.5354522331E+00 5.6903014887E+00 8.5354522331E+00 8.5354522331E+00 2.8451507444E+00 0.0000000000E+00 2.8451507444E+00 8.5354522331E+00 0.0000000000E+00 2.8451507444E+00 2.8451507444E+00 5.6903014887E+00 2.8451507444E+00 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2.8451507444E+00 0.0000000000E+00 5.6903014887E+00 2.8451507444E+00 5.6903014887E+00 5.6903014887E+00 2.8451507444E+00 0.0000000000E+00 0.0000000000E+00 8.5354522331E+00 5.6903014887E+00 0.0000000000E+00 8.5354522331E+00 0.0000000000E+00 5.6903014887E+00 8.5354522331E+00 5.6903014887E+00 5.6903014887E+00 8.5354522331E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0753111427E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0753111427E+01 0.0000000000E+00 1.0753111427E+01 1.0753111427E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0753111427E+01 1.0753111427E+01 0.0000000000E+00 1.0753111427E+01 0.0000000000E+00 1.0753111427E+01 1.0753111427E+01 1.0753111427E+01 1.0753111427E+01 1.0753111427E+01 0.0000000000E+00 5.3765557136E+00 5.3765557136E+00 1.0753111427E+01 5.3765557136E+00 5.3765557136E+00 0.0000000000E+00 1.6129667141E+01 5.3765557136E+00 1.0753111427E+01 1.6129667141E+01 5.3765557136E+00 0.0000000000E+00 5.3765557136E+00 1.6129667141E+01 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================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also http://www.abinit.org/about/?text=acknowledgments. [1] Large scale ab initio calculations based on three levels of parallelization F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008). Comment : in case paral_kgb is non-zero. Strong suggestion to cite this paper in your publications. This paper is also available at http://www.arxiv.org/abs/0707.3405 [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code. M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). Comment : PAW calculations. Strong suggestion to cite this paper. [3] Libxc: A library of exchange and correlation functionals for density functional theory. M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). Comment : to be cited when LibXC is used (negative value of ixc) Strong suggestion to cite this paper. [4] ABINIT : First-principles approach of materials and nanosystem properties. X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger Computer Phys. Comm. 180, 2582-2615 (2009). Comment : the third generic paper describing the ABINIT project. Note that a version of this paper, that is not formatted for Computer Phys. Comm. is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf . The licence allows the authors to put it on the Web. [5] A brief introduction to the ABINIT software package. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Z. Kristallogr. 220, 558-562 (2005). Comment : the second generic paper describing the ABINIT project. Note that this paper should be cited especially if you are using the GW part of ABINIT, as several authors of this part are not in the list of authors of the first or third paper. The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf. Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, the licence allows the authors to put it on the Web). - - Proc. 0 individual time (sec): cpu= 2000.2 wall= 2002.2 ================================================================================ Calculation completed. .Delivered 3 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 32005.1 wall= 32035.3 phonopy-2.13.1/example/NaCl-castep/000077500000000000000000000000001420207747400170265ustar00rootroot00000000000000phonopy-2.13.1/example/NaCl-castep/BORN000066400000000000000000000001771420207747400175160ustar00rootroot0000000000000014.400 2.43533967 0 0 0 2.43533967 0 0 0 2.43533967 1.08703 0 0 0 1.08703 0 0 0 1.08703 -1.08672 0 0 0 -1.08672 0 0 0 -1.08672 phonopy-2.13.1/example/NaCl-castep/FORCE_SETS000066400000000000000000000142121420207747400204450ustar00rootroot0000000000000064 2 1 0.0100000000000000 -0.0000000000000000 0.0000000000000000 -0.0209792188 0.0000001562 -0.0000001563 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-0.0000006250 0.0012395312 -0.0018800000 -0.0000106250 0.0012695313 0.0019100000 -0.0000006250 -0.0000004687 0.0002100000 0.0000093750 -0.0000204687 -0.0002000000 -0.0000006250 -0.0000204687 -0.0002200000 -0.0000006250 -0.0000104687 0.0002100000 -0.0000006250 phonopy-2.13.1/example/NaCl-castep/README000066400000000000000000000021041420207747400177030ustar00rootroot00000000000000This is step-by-step example how to calculate phonon dispertion with CASTEP. 1. Generate supercell based on structrural parameters given in unitcell.cell file by running: % phonopy -d --dim="2 2 2" --castep -c unitcell.cell In this example file unitcell.cell contains initial spin values in positions_frac BLOCK. As well as the value of the U parameter in LDA+U approximation. 2. Use make_displ_dirs.sh bash script to make directories with input files needed to calculate FORCES for supercells. % make_displ_dirs.sh supercell.param tail.cell Please note file supercell.param is the standart CASTEP file with paremeters (convergence criteria, Ecut, functional name etc.). The file with name tail.cell contains k-mesh description, U parameter value, symmetry operation E, and name of pseudopotential. 3. Run CASTEP calculation in displ-001 directory 4. Generate FORCE_SETS file by running: % phonopy --castep -f displ-001/supercell.castep displ-002/supercell.castep 5. Finally plot phonon bandstructure by running the following command: % phonopy --castep -c unitcell.cell -p band.conf phonopy-2.13.1/example/NaCl-castep/band.conf000066400000000000000000000002271420207747400206020ustar00rootroot00000000000000DIM = 2 2 2 PRIMITIVE_AXIS = 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5 NAC = .TRUE. phonopy-2.13.1/example/NaCl-castep/make_displ_dirs.sh000066400000000000000000000012041420207747400225100ustar00rootroot00000000000000#!/bin/bash PARAM=$1 TAIL=$2 CWD=`pwd` if [[ ! -f $PARAM ]]; then echo "Error param file does not exist." echo "Usage $0 param_file tail.cell" exit 1 fi if [[ ! -f $TAIL ]]; then echo "Error Tail file does not exist." echo "Usage $0 param_file tail.cell" exit 1 fi for file in supercell-*; do fn=${file%.cell} num=${fn##*-} if [[ -d "displ-$num" ]]; then echo "Error directory displ-$num already exist" exit 1 fi echo "Making displ-$num directory" mkdir displ-$num cp $file displ-$num/supercell.cell cp $PARAM displ-$num/supercell.param cat $TAIL >> "displ-$num"/supercell.cell done phonopy-2.13.1/example/NaCl-castep/supercell.param000066400000000000000000000015231420207747400220470ustar00rootroot00000000000000task : Single Point comment : CASTEP calculation from PHONOPY xc_functional : LDA FINITE_BASIS_CORR : 0 WRITE_CHECKPOINT : NONE spin_polarized : false opt_strategy : Speed page_wvfns : 0 cut_off_energy : 750.000000000000000 grid_scale : 1.750000000000000 fine_grid_scale : 3.00000000000000 elec_energy_tol : 1.000000000000000e-010 elec_eigenvalue_tol : 1.000000000000000e-007 max_scf_cycles : 120 fix_occupancy : true metals_method : dm mixing_scheme : Pulay mix_charge_amp : 0.500000000000000 mix_charge_gmax : 1.500000000000000 mix_history_length : 20 nextra_bands : 5 num_dump_cycles : 0 geom_modulus_est : 500.000000000000000 GPa calculate_ELF : false calculate_stress : false popn_calculate : false calculate_hirshfeld : false calculate_densdiff : false pdos_calculate_weights : false phonopy-2.13.1/example/NaCl-castep/tail.cell000066400000000000000000000011071420207747400206170ustar00rootroot00000000000000 kpoint_mp_grid : 4 4 4 KPOINT_MP_OFFSET 0. 0. 0. FIX_COM : true #symmetry_generate #snap_to_symmetry SYMMETRY_TOL : 0.000001 %BLOCK SYMMETRY_OPS # Symm. op. 1 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 %ENDBLOCK SYMMETRY_OPS %BLOCK SPECIES_POT Na ../Na.upf Cl ../Cl.upf %ENDBLOCK SPECIES_POT phonopy-2.13.1/example/NaCl-castep/unitcell.cell000066400000000000000000001750701420207747400215200ustar00rootroot00000000000000# CELL file written 00:41:34 (GMT+3.0) 25th June 2020 from run opt %BLOCK lattice_cart ANG 5.55590303034721 -0.230202827763682E-54 0.230202827763682E-54 -0.230202827763682E-54 5.55590303034721 0.230202827763682E-54 0.230202827763682E-54 0.230202827763682E-54 5.55590303034721 %ENDBLOCK lattice_cart %BLOCK cell_constraints 1 1 1 0 0 0 %ENDBLOCK cell_constraints %BLOCK positions_frac Na 0.000000000000000 0.000000000000000 0.000000000000000 Na 0.000000000000000 0.500000000000000 0.500000000000000 Na 0.500000000000000 0.000000000000000 0.500000000000000 Na 0.500000000000000 0.500000000000000 0.000000000000000 Cl 0.500000000000000 0.500000000000000 0.500000000000000 Cl 0.500000000000000 0.000000000000000 0.000000000000000 Cl 0.000000000000000 0.500000000000000 0.000000000000000 Cl 0.000000000000000 0.000000000000000 0.500000000000000 %ENDBLOCK positions_frac FIX_ALL_IONS : true FIX_COM : true %BLOCK species_pot Na ../Na.upf Cl ../Cl.upf %ENDBLOCK species_pot SYMMETRY_TOL : 0.001000 %BLOCK symmetry_ops # Symm. op. 1 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 2 I -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 3 4 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 4 -4 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 5 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 6 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 7 4 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 8 -4 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 9 2 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 10 m -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 11 2 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 12 m 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 13 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 14 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 15 2 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 16 m 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 17 3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 18 -3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 19 2 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 20 m 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 21 3 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 22 -3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 23 4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 24 -4 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 25 3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 26 -3 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 27 2 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 28 m 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 29 3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 30 -3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 31 4 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 32 -4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 33 3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 34 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 35 4 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 36 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 37 3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 38 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 39 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 40 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 41 3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 42 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 43 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 44 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 45 3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 46 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 47 4 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 48 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 49 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 50 I -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 51 4_1 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 52 -4 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 53 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 54 a 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 55 4_1 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 56 -4 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 57 2_1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 58 b -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 59 2_1 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 60 m 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 61 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 62 n 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 63 2_1 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 64 m 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 65 3_1 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 66 -3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 67 2_1 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 68 m 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 69 3_1 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 70 -3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 71 4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 72 -4 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 73 3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 74 -3 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 75 2 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 76 n 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 77 3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 78 -3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 79 4 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 80 -4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 81 3_1 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 82 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 83 4_1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 84 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 85 3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 86 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 87 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 88 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 89 3_1 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 90 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 91 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 92 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 93 3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 94 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 95 4_1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 96 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 97 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 98 I -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 99 4 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 100 -4 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 101 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 102 n 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 103 4 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 104 -4 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 105 2_1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 106 c -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 107 2_1 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 108 m 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 109 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 110 a 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 111 2 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 112 n 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 113 3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 114 -3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 115 2_1 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 116 m 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 117 3_1 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 118 -3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 119 4_1 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 120 -4 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 121 3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 122 -3 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 123 2_1 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 124 m 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 125 3_1 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 126 -3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 127 4_1 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 128 -4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 129 3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 130 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 131 4_1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 132 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 133 3_1 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 134 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 135 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 136 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 137 3_1 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 138 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 139 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 140 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 141 3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 142 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 143 4_1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 144 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 145 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 146 I -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 147 4_1 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 148 -4 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 149 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 150 c 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 151 4_1 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 152 -4 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 153 2 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 154 n -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 155 2_1 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 156 m 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 157 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 158 b 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 159 2_1 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 160 m 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 161 3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 162 -3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 163 2_1 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 164 m 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 165 3_1 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 166 -3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 167 4_1 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 168 -4 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 169 3_1 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 170 -3 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 171 2_1 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 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Symm. op. 176 -4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 177 3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 178 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 179 4 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 180 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 181 3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 182 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 183 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 184 n 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 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0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 189 3_1 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 190 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 191 4 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 192 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 %ENDBLOCK symmetry_ops kpoint_mp_grid : 6 6 6 kpoint_mp_offset : 0.500000000000000 0.500000000000000 0.500000000000000 phonopy-2.13.1/example/NaCl-gruneisen/000077500000000000000000000000001420207747400175465ustar00rootroot00000000000000phonopy-2.13.1/example/NaCl-gruneisen/NaCl-0.995/000077500000000000000000000000001420207747400210455ustar00rootroot00000000000000phonopy-2.13.1/example/NaCl-gruneisen/NaCl-0.995/BORN000066400000000000000000000006001420207747400215240ustar00rootroot00000000000000# epsilon and Z* of atoms 1 5 2.48825992 0.00000000 0.00000000 0.00000000 2.48825992 0.00000000 0.00000000 0.00000000 2.48825992 1.10127737 0.00000000 0.00000000 0.00000000 1.10127737 0.00000000 0.00000000 0.00000000 1.10127737 -1.10127737 0.00000000 0.00000000 0.00000000 -1.10127737 0.00000000 0.00000000 0.00000000 -1.10127737 phonopy-2.13.1/example/NaCl-gruneisen/NaCl-0.995/FORCE_SETS000066400000000000000000000142121420207747400224640ustar00rootroot0000000000000064 2 1 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phonopy-2.13.1/example/NaCl-gruneisen/README000066400000000000000000000006231420207747400204270ustar00rootroot00000000000000For band structure type calculation: % phonopy-gruneisen NaCl-1.00 NaCl-1.005 NaCl-0.995 --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/4 3/4 0 0 0 1/2 1/2 1/2 1/2 0.0 1/2" -p -c POSCAR-unitcell --nac For mesh sampling calculation: % phonopy-gruneisen NaCl-1.00 NaCl-1.005 NaCl-0.995 --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="20 20 20" -p -c POSCAR-unitcell --nac phonopy-2.13.1/example/NaCl-wien2k-P1/000077500000000000000000000000001420207747400172245ustar00rootroot00000000000000phonopy-2.13.1/example/NaCl-wien2k-P1/NaCl-001.scf000066400000000000000000116613561420207747400210570ustar00rootroot00000000000000 :LABEL1: Calculations in /home/togo/research/wien2k/NaCl/no-sym/NaCl-001 :LABEL2: on hahn at Fri May 27 18:02:41 JST 2011 :LABEL3: using WIEN2k_11.1 (Release 5/4/2011) in /usr/local/calc/WIEN2k_11 --------- :ITE030: 30. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00053 *10**21 V / m**2 V20 TOT/SRF= 0.00034 -0.00001 V22 TOT/SRF= -0.00033 0.00002 V22M TOT/SRF= -0.00003 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00053 -0.00003 0.00000 -0.00053 0.00000 0.00000 -0.00003 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 0.00040 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0463 0.0000 0.0463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.6 :ETA001: ASYMM. ETA = 0.49537 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9639 0.0000 -0.9639 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 43.9 :ETA002: ASYMM. ETA = 0.01221 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16082E+00 :EFG003: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0186 0.0000 -0.0186 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.05918 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.3 :ETA004: ASYMM. ETA = 0.01797 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00017 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0451 0.0000 0.0451 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 2.6 :ETA005: ASYMM. ETA = 0.00451 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0030 -0.0030 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.2 :ETA006: ASYMM. ETA = 0.00988 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0312 0.0000 0.0312 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 1.8 :ETA007: ASYMM. ETA = 0.00853 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0008 0.0000 0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00529 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 -0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4246 -0.7498 0.8861 0.1526 1.0000 0.2894 1.0000 -0.4709 :ANG009: ANGLE WITH OLD X-AXIS = 40.8 :ETA009: ASYMM. ETA = 0.95591 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 0.0879 -0.9350 1.0000 0.0079 -0.0805 -0.0895 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.0 :ETA010: ASYMM. ETA = 0.26043 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 -0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 0.7502 -0.8864 -0.1528 1.0000 0.2891 1.0000 0.4712 :ANG011: ANGLE WITH OLD X-AXIS = 40.8 :ETA011: ASYMM. ETA = 0.95741 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 0.0880 0.9351 1.0000 -0.0080 -0.0805 0.0896 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 43.0 :ETA012: ASYMM. ETA = 0.26164 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16082E+00 :EFG013: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4246 -0.7498 0.8861 -0.1526 1.0000 -0.2894 1.0000 0.4709 :ANG013: ANGLE WITH OLD X-AXIS = 40.8 :ETA013: ASYMM. ETA = 0.95591 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16082E+00 :EFG014: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0879 -0.9350 1.0000 -0.0079 0.0805 0.0895 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 43.0 :ETA014: ASYMM. ETA = 0.26043 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16082E+00 :EFG015: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 0.7502 -0.8864 0.1528 1.0000 -0.2891 1.0000 -0.4712 :ANG015: ANGLE WITH OLD X-AXIS = 40.8 :ETA015: ASYMM. ETA = 0.95741 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16082E+00 :EFG016: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 -0.0880 0.9351 1.0000 0.0080 0.0805 -0.0896 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 43.0 :ETA016: ASYMM. ETA = 0.26164 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16067E+00 :EFG017: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.1034 0.0001 -0.0001 0.0000 1.0000 -0.1034 1.0000 0.0000 :ANG017: ANGLE WITH OLD X-AXIS = 5.9 :ETA017: ASYMM. ETA = 0.30617 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16098E+00 :EFG018: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1270 -0.0001 0.0001 0.0000 1.0000 0.1270 1.0000 0.0000 :ANG018: ANGLE WITH OLD X-AXIS = 7.2 :ETA018: ASYMM. ETA = 0.38998 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16079E+00 :EFG019: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0007 0.0000 0.0000 0.0000 1.0000 0.0007 1.0000 0.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.36542 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16086E+00 :EFG020: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0056 0.0000 0.0000 0.0000 1.0000 0.0056 1.0000 0.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.3 :ETA020: ASYMM. ETA = 0.10057 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16067E+00 :EFG021: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 -0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 -0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1034 0.0001 -0.0001 0.0000 1.0000 0.1034 1.0000 0.0000 :ANG021: ANGLE WITH OLD X-AXIS = 5.9 :ETA021: ASYMM. ETA = 0.30617 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16098E+00 :EFG022: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 -0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 -0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 0.1270 -0.0001 0.0001 0.0000 1.0000 -0.1270 1.0000 0.0000 :ANG022: ANGLE WITH OLD X-AXIS = 7.2 :ETA022: ASYMM. ETA = 0.38998 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16079E+00 :EFG023: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 0.0000 0.0000 1.0000 -0.0007 1.0000 0.0000 :ANG023: ANGLE WITH OLD X-AXIS = 0.0 :ETA023: ASYMM. ETA = 0.36542 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16086E+00 :EFG024: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 0.0000 0.0000 1.0000 -0.0056 1.0000 0.0000 :ANG024: ANGLE WITH OLD X-AXIS = 0.3 :ETA024: ASYMM. ETA = 0.10057 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16067E+00 :EFG025: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00029 0.00000 -0.00113 0.00000 0.00000 0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.1143 0.0000 -0.1143 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG025: ANGLE WITH OLD X-AXIS = 6.5 :ETA025: ASYMM. ETA = 0.54586 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16098E+00 :EFG026: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00029 0.00000 0.00094 0.00000 0.00000 0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG026: ANGLE WITH OLD X-AXIS = 6.5 :ETA026: ASYMM. ETA = 0.16021 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16067E+00 :EFG027: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 -0.00029 0.00000 -0.00113 0.00000 0.00000 -0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG027: ANGLE WITH OLD X-AXIS = 6.5 :ETA027: ASYMM. ETA = 0.54640 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16098E+00 :EFG028: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 -0.00029 0.00000 0.00094 0.00000 0.00000 -0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 0.1138 0.0000 -0.1138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG028: ANGLE WITH OLD X-AXIS = 6.5 :ETA028: ASYMM. ETA = 0.16053 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16079E+00 :EFG029: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0013 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG029: ANGLE WITH OLD X-AXIS = 0.1 :ETA029: ASYMM. ETA = 0.43166 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16086E+00 :EFG030: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG030: ANGLE WITH OLD X-AXIS = 0.1 :ETA030: ASYMM. ETA = 0.68673 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16079E+00 :EFG031: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG031: ANGLE WITH OLD X-AXIS = 0.1 :ETA031: ASYMM. ETA = 0.43174 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16086E+00 :EFG032: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0012 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG032: ANGLE WITH OLD X-AXIS = 0.1 :ETA032: ASYMM. ETA = 0.68630 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24795E+00 :EFG033: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 0.00053 0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1680 0.1149 -0.1516 0.8190 1.0000 -0.0438 1.0000 -0.8383 :ANG033: ANGLE WITH OLD X-AXIS = 11.5 :ETA033: ASYMM. ETA = 0.23509 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24810E+00 :EFG034: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 0.00053 0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 0.4106 0.3391 1.0000 -0.7336 -0.1619 0.8184 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 24.7 :ETA034: ASYMM. ETA = 0.07676 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24795E+00 :EFG035: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 -0.00053 0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1679 -0.1150 0.1517 -0.8190 1.0000 -0.0437 1.0000 0.8383 :ANG035: ANGLE WITH OLD X-AXIS = 11.5 :ETA035: ASYMM. ETA = 0.23516 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24810E+00 :EFG036: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 -0.00053 0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 0.4092 -0.3383 1.0000 0.7340 -0.1609 -0.8185 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 24.6 :ETA036: ASYMM. ETA = 0.07675 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24795E+00 :EFG037: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 0.00053 -0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 -0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1680 0.1149 -0.1516 -0.8190 1.0000 0.0438 1.0000 0.8383 :ANG037: ANGLE WITH OLD X-AXIS = 11.5 :ETA037: ASYMM. ETA = 0.23509 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24810E+00 :EFG038: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 0.00053 -0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 -0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 -0.4106 0.3391 1.0000 0.7336 0.1619 -0.8184 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 24.7 :ETA038: ASYMM. ETA = 0.07676 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24795E+00 :EFG039: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 -0.00053 -0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 -0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1679 -0.1150 0.1517 0.8190 1.0000 0.0437 1.0000 -0.8383 :ANG039: ANGLE WITH OLD X-AXIS = 11.5 :ETA039: ASYMM. ETA = 0.23516 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24810E+00 :EFG040: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 -0.00053 -0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 -0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 -0.4092 -0.3383 1.0000 -0.7340 0.1609 0.8185 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 24.6 :ETA040: ASYMM. ETA = 0.07675 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24722E+00 :EFG041: EFG = -0.00288 *10**21 V / m**2 V20 TOT/SRF= 0.00167 -0.00051 V22 TOT/SRF= -0.00191 0.00088 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00288 0.00000 0.00000 -0.00288 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 0.00193 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 0.00094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 -0.0001 0.0001 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG041: ANGLE WITH OLD X-AXIS = 0.0 :ETA041: ASYMM. ETA = 0.34278 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24883E+00 :EFG042: EFG = 0.00124 *10**21 V / m**2 V20 TOT/SRF= -0.00011 0.00050 V22 TOT/SRF= 0.00117 -0.00086 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00124 -0.00001 0.00000 0.00124 0.00000 0.00000 -0.00001 -0.00111 0.00000 0.00000 -0.00111 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0024 0.0000 -0.0024 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG042: ANGLE WITH OLD X-AXIS = 0.1 :ETA042: ASYMM. ETA = 0.78605 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24800E+00 :EFG043: EFG = -0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00085 0.00000 V22 TOT/SRF= -0.00100 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 0.00098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG043: ANGLE WITH OLD X-AXIS = 0.0 :ETA043: ASYMM. ETA = 0.31212 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24805E+00 :EFG044: EFG = -0.00108 *10**21 V / m**2 V20 TOT/SRF= 0.00026 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 -0.00108 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG044: ANGLE WITH OLD X-AXIS = 0.0 :ETA044: ASYMM. ETA = 0.44985 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24800E+00 :EFG045: EFG = 0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00129 0.00001 V22 TOT/SRF= -0.00074 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG045: ANGLE WITH OLD X-AXIS = 0.0 :ETA045: ASYMM. ETA = 0.99519 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24805E+00 :EFG046: EFG = 0.00078 *10**21 V / m**2 V20 TOT/SRF= -0.00008 -0.00002 V22 TOT/SRF= 0.00073 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG046: ANGLE WITH OLD X-AXIS = 0.0 :ETA046: ASYMM. ETA = 0.75158 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24800E+00 :EFG047: EFG = -0.00113 *10**21 V / m**2 V20 TOT/SRF= 0.00091 0.00000 V22 TOT/SRF= -0.00060 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 0.00106 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG047: ANGLE WITH OLD X-AXIS = 0.0 :ETA047: ASYMM. ETA = 0.86804 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24805E+00 :EFG048: EFG = -0.00072 *10**21 V / m**2 V20 TOT/SRF= 0.00022 -0.00001 V22 TOT/SRF= 0.00060 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00047 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 -0.00072 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG048: ANGLE WITH OLD X-AXIS = 0.0 :ETA048: ASYMM. ETA = 0.29118 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24803E+00 :EFG049: EFG = -0.01445 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= -0.01414 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 -0.01414 0.00000 -0.01445 0.00000 0.00000 -0.01414 -0.00038 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 0.9948 1.0000 0.0000 1.0000 -0.9948 0.0000 0.0000 0.0000 1.0000 :ANG049: ANGLE WITH OLD X-AXIS = 45.2 :ETA049: ASYMM. ETA = 0.91447 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24803E+00 :EFG050: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00377 0.00000 -0.00408 0.00000 0.00000 0.00377 -0.00035 0.00000 0.00000 0.00346 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG -0.9915 1.0000 0.0000 1.0000 0.9915 0.0000 0.0000 0.0000 1.0000 :ANG050: ANGLE WITH OLD X-AXIS = 134.8 :ETA050: ASYMM. ETA = 0.69170 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24803E+00 :EFG051: EFG = -0.01452 *10**21 V / m**2 V20 TOT/SRF= 0.00053 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= 0.01421 0.00041 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.01421 0.00000 -0.01452 0.00000 0.00000 0.01421 -0.00038 0.00000 0.00000 0.01391 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG -0.9948 1.0000 0.0000 1.0000 0.9948 0.0000 0.0000 0.0000 1.0000 :ANG051: ANGLE WITH OLD X-AXIS = 134.9 :ETA051: ASYMM. ETA = 0.91509 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24803E+00 :EFG052: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00377 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00377 0.00000 -0.00408 0.00000 0.00000 -0.00377 -0.00035 0.00000 0.00000 0.00345 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 0.9915 1.0000 0.0000 1.0000 -0.9915 0.0000 0.0000 0.0000 1.0000 :ANG052: ANGLE WITH OLD X-AXIS = 45.2 :ETA052: ASYMM. ETA = 0.69159 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24803E+00 :EFG053: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00014 0.00000 -0.00046 0.00000 0.00000 0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG -0.9600 1.0000 0.0000 1.0000 0.9600 0.0000 0.0000 0.0000 1.0000 :ANG053: ANGLE WITH OLD X-AXIS = 133.8 :ETA053: ASYMM. ETA = 0.41501 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24803E+00 :EFG054: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 -0.00006 0.00000 -0.00039 0.00000 0.00000 -0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9857 0.0000 0.9857 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG054: ANGLE WITH OLD X-AXIS = 44.6 :ETA054: ASYMM. ETA = 0.19668 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24803E+00 :EFG055: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= -0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 -0.00014 0.00000 -0.00046 0.00000 0.00000 -0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 0.9601 1.0000 0.0000 1.0000 -0.9601 0.0000 0.0000 0.0000 1.0000 :ANG055: ANGLE WITH OLD X-AXIS = 46.2 :ETA055: ASYMM. ETA = 0.41563 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24803E+00 :EFG056: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00006 0.00000 -0.00039 0.00000 0.00000 0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 0.9856 0.0000 -0.9856 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG056: ANGLE WITH OLD X-AXIS = 44.6 :ETA056: ASYMM. ETA = 0.19659 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24803E+00 :EFG057: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.01416 -0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 -0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 -0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG -0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 0.9711 0.0000 :ANG057: ANGLE WITH OLD X-AXIS = 134.2 :ETA057: ASYMM. ETA = 0.94943 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24803E+00 :EFG058: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00377 0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG 0.8858 1.0000 0.0000 0.0001 -0.0002 1.0000 1.0000 -0.8858 -0.0001 :ANG058: ANGLE WITH OLD X-AXIS = 48.5 :ETA058: ASYMM. ETA = 0.82310 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24803E+00 :EFG059: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 0.1369 1.0000 -0.0308 0.0000 0.0313 1.0000 1.0000 -0.1369 0.0043 :ANG059: ANGLE WITH OLD X-AXIS = 82.2 :ETA059: ASYMM. ETA = 0.01451 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24803E+00 :EFG060: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 -0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 -0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0653 0.0054 -0.0054 0.0000 1.0000 0.0653 1.0000 0.0004 :ANG060: ANGLE WITH OLD X-AXIS = 3.7 :ETA060: ASYMM. ETA = 0.01214 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24803E+00 :EFG061: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.01416 0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG 0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 -0.9711 0.0000 :ANG061: ANGLE WITH OLD X-AXIS = 45.8 :ETA061: ASYMM. ETA = 0.94943 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24803E+00 :EFG062: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00377 -0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 -0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 -0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG -0.8858 1.0000 0.0000 -0.0001 -0.0002 1.0000 1.0000 0.8858 0.0001 :ANG062: ANGLE WITH OLD X-AXIS = 131.5 :ETA062: ASYMM. ETA = 0.82310 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24803E+00 :EFG063: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 -0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 -0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG -0.1369 1.0000 -0.0308 0.0000 0.0313 1.0000 1.0000 0.1369 -0.0043 :ANG063: ANGLE WITH OLD X-AXIS = 97.8 :ETA063: ASYMM. ETA = 0.01451 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24803E+00 :EFG064: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0653 0.0054 -0.0054 0.0000 1.0000 -0.0653 1.0000 -0.0004 :ANG064: ANGLE WITH OLD X-AXIS = 3.7 :ETA064: ASYMM. ETA = 0.01214 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.598 1.598 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.406 1.405 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.060 -0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.060 0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.180 -0.178 0.028 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.181 -0.178 0.030 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.180 -0.178 0.028 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.181 -0.178 0.030 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.704 0.097 0.029 0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.700 0.098 0.029 -0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.030 -0.002 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.030 -0.001 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.704 0.097 0.029 -0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.700 0.098 0.029 0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.030 -0.002 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.030 -0.001 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.732 0.097 0.725 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.671 0.098 -0.664 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.675 0.096 -0.668 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.727 0.097 0.721 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.020 -0.002 0.019 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.037 -0.001 0.037 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.038 -0.002 0.038 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.020 -0.001 0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 0.190 0.025 0.125 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.211 0.026 -0.156 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.212 0.025 -0.157 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.189 0.026 0.124 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.190 0.025 0.125 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.211 0.026 -0.156 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.212 0.025 -0.157 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.189 0.026 0.124 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 1.884 1.884 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 1.881 1.881 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.896 -0.896 -0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.305 0.305 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.897 -0.897 -0.012 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.067 -0.066 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.896 -0.896 -0.016 -0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.896 -0.896 -0.016 0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.074 0.072 -0.016 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986244E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986244E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211480E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211480E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214006E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214006E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211480E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211480E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212727E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212727E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212611E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212611E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212551E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212551E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212862E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212862E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212581E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212581E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212581E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212581E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212581E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212581E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212858E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212858E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212581E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212581E-04 :DEN : DENSITY INTEGRAL = -17782.19947537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372675 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 :EIG00011: -3.7371422 -3.7371418 -3.7371369 -3.7371364 -3.7371357 :EIG00016: -3.7371338 -3.7371317 -3.7371309 -3.7371289 -3.7371287 :EIG00021: -3.7371272 -3.7371271 -3.7371201 -3.7371196 -3.7371039 :EIG00026: -3.7371006 -3.7371001 -3.7370942 -3.7369711 -3.7369633 :EIG00031: -3.7369628 -3.7369554 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:EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 :EIG00766: 1.9244052 1.9244162 1.9244211 1.9323588 1.9323875 :EIG00771: 1.9324050 1.9341708 1.9341870 1.9355141 1.9355929 :EIG00776: 1.9356069 1.9356175 1.9356315 1.9357070 1.9548808 :EIG00781: 1.9549032 1.9549486 1.9549500 1.9549978 1.9550199 :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 :EIG00816: 2.0735491 2.0735710 2.0778366 2.0778443 2.0778555 :EIG00821: 2.0797683 2.0798229 2.0798658 2.0812044 2.0812446 :EIG00826: 2.0812859 2.0910643 2.0910779 2.0911242 2.0911319 :EIG00831: 2.0911782 2.0911935 2.1074457 2.1074579 2.1074742 :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 :EIG00866: 2.1817554 2.1817812 2.1919942 2.1920055 2.1920226 :EIG00871: 2.1920272 2.1920429 2.1920552 2.2029699 2.2029952 :EIG00876: 2.2030305 2.2053693 2.2054318 2.2054895 2.2203274 :EIG00881: 2.2203372 2.2203446 2.2334998 2.2335035 2.2335049 :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 :EIG00916: 2.3001176 2.3001679 2.3001722 2.3001734 2.3001795 :EIG00921: 2.3002413 2.3094622 2.3094724 2.3094850 2.3274057 :EIG00926: 2.3274816 2.3275567 2.3439081 2.3439979 2.3440880 :EIG00931: 2.3707874 2.3707933 2.3707999 2.3756440 2.3756799 :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 :EIG00966: 2.4238277 2.4312168 2.4313075 2.4313224 2.4313342 :EIG00971: 2.4313496 2.4314475 2.4375710 2.4376661 2.4376784 :EIG00976: 2.4376816 2.4376898 2.4377822 2.4382988 2.4383443 :EIG00981: 2.4383953 2.4694056 2.4694312 2.4694900 2.4694938 :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154550 -0.154550 2.00000000 :BAN00247: 247 -0.154520 -0.154520 2.00000000 :BAN00248: 248 -0.154491 -0.154491 2.00000000 :BAN00249: 249 -0.153861 -0.153861 2.00000000 :BAN00250: 250 -0.153800 -0.153800 2.00000000 :BAN00251: 251 -0.153736 -0.153736 2.00000000 :BAN00252: 252 -0.151693 -0.151693 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151633 -0.151633 2.00000000 :BAN00255: 255 -0.143226 -0.143226 2.00000000 :BAN00256: 256 -0.143225 -0.143225 2.00000000 :BAN00257: 257 0.263327 0.263327 0.00000000 :BAN00258: 258 0.335853 0.335853 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335921 0.335921 0.00000000 :BAN00261: 261 0.381414 0.381414 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00058 -0.00003 0.00015 0.00042 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00009 0.00000 -0.00010 0.00018 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ004: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00009 0.00000 -0.00009 0.00017 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ006: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ014: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ016: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ018: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00035 0.00000 0.00022 0.00013 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ020: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00035 0.00000 0.00022 0.00013 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00100 0.00022 0.00125 -0.00025 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ026: 0.00082 0.00021 -0.00142 0.00061 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00100 -0.00021 0.00125 -0.00025 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ028: 0.00082 -0.00021 -0.00142 0.00061 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ030: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ032: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00209 0.00052 0.00055 0.00154 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00209 0.00052 0.00055 0.00154 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00424 0.00000 0.00162 0.00261 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R :VZZ042: 0.00257 -0.00001 -0.00178 -0.00080 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00147 0.00000 0.00049 0.00098 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: 0.00076 0.00000 -0.00106 0.00030 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00147 0.00000 -0.00001 0.00148 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: 0.00076 0.00000 -0.00068 -0.00008 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00112 0.00000 0.00007 0.00105 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: 0.00045 0.00000 -0.00072 0.00027 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00024 -0.01367 -0.00038 0.00062 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: -0.00028 0.00370 -0.00035 0.00063 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00024 0.01374 -0.00038 0.00062 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: -0.00028 -0.00370 -0.00035 0.00063 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00032 0.00013 -0.00033 0.00066 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: -0.00033 -0.00006 -0.00033 0.00066 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00032 -0.00013 -0.00033 0.00066 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: -0.00033 0.00006 -0.00033 0.00066 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: -0.00033 0.00000 -0.00033 0.00066 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.210595519 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.065 -1.065 -0.003 0.000 :1S 001: 1S -75.535215520 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.417 -0.417 -0.003 0.000 :1S 002: 1S -75.535217546 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.003 -0.001 -0.003 0.000 :1S 003: 1S -75.535216861 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.010 -0.010 -0.003 0.000 :1S 004: 1S -75.535217179 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.003 -0.001 -0.003 0.000 :1S 005: 1S -75.535216856 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.010 -0.010 -0.003 0.000 :1S 006: 1S -75.535217178 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.015 0.015 -0.003 0.000 :1S 007: 1S -75.535217017 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.015 -0.015 -0.003 0.000 :1S 008: 1S -75.535217321 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.048 0.048 -0.003 0.000 :1S 009: 1S -75.535216890 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.040 -0.040 -0.003 0.000 :1S 010: 1S -75.535217296 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.048 0.048 -0.003 0.000 :1S 011: 1S -75.535216889 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.040 -0.040 -0.003 0.000 :1S 012: 1S -75.535217296 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.048 0.048 -0.003 0.000 :1S 013: 1S -75.535216890 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.040 -0.040 -0.003 0.000 :1S 014: 1S -75.535217296 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.048 0.048 -0.003 0.000 :1S 015: 1S -75.535216889 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.040 -0.040 -0.003 0.000 :1S 016: 1S -75.535217296 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.195 -0.021 -0.003 -0.194 :1S 017: 1S -75.535336255 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.194 -0.021 -0.003 0.193 :1S 018: 1S -75.534999373 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.004 0.000 -0.003 0.003 :1S 019: 1S -75.535243470 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.004 0.000 -0.003 -0.003 :1S 020: 1S -75.535190979 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.195 -0.021 -0.003 0.194 :1S 021: 1S -75.535336255 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.194 -0.021 -0.003 -0.193 :1S 022: 1S -75.534999373 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.004 0.000 -0.003 -0.003 :1S 023: 1S -75.535243470 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.004 0.000 -0.003 0.003 :1S 024: 1S -75.535190979 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.198 -0.021 -0.197 0.000 :1S 025: 1S -75.535336270 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.191 -0.021 0.190 0.000 :1S 026: 1S -75.534999364 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.192 -0.020 0.191 0.000 :1S 027: 1S -75.535336241 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.197 -0.021 -0.196 0.000 :1S 028: 1S -75.534999386 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.001 0.000 -0.001 0.000 :1S 029: 1S -75.535243471 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.006 0.000 -0.006 0.000 :1S 030: 1S -75.535190977 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.006 0.000 -0.006 0.000 :1S 031: 1S -75.535243468 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.001 0.000 -0.001 0.000 :1S 032: 1S -75.535190980 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 0.201 -0.027 -0.128 -0.153 :1S 033: 1S -201.646144531 Ry :2S 033: 2S -18.028714532 Ry :2PP033: 2P* -13.622333940 Ry :2P 033: 2P -13.497663860 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.233 -0.028 0.176 0.151 :1S 034: 1S -201.646007023 Ry :2S 034: 2S -18.028575306 Ry :2PP034: 2P* -13.622194891 Ry :2P 034: 2P -13.497524801 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.236 -0.027 0.178 -0.153 :1S 035: 1S -201.646144516 Ry :2S 035: 2S -18.028714517 Ry :2PP035: 2P* -13.622333925 Ry :2P 035: 2P -13.497663846 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.198 -0.028 -0.126 0.151 :1S 036: 1S -201.646007037 Ry :2S 036: 2S -18.028575320 Ry :2PP036: 2P* -13.622194905 Ry :2P 036: 2P -13.497524815 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.201 -0.027 -0.128 0.153 :1S 037: 1S -201.646144531 Ry :2S 037: 2S -18.028714532 Ry :2PP037: 2P* -13.622333940 Ry :2P 037: 2P -13.497663860 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.233 -0.028 0.176 -0.151 :1S 038: 1S -201.646007023 Ry :2S 038: 2S -18.028575306 Ry :2PP038: 2P* -13.622194891 Ry :2P 038: 2P -13.497524801 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.236 -0.027 0.178 0.153 :1S 039: 1S -201.646144516 Ry :2S 039: 2S -18.028714517 Ry :2PP039: 2P* -13.622333925 Ry :2P 039: 2P -13.497663846 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.198 -0.028 -0.126 -0.151 :1S 040: 1S -201.646007037 Ry :2S 040: 2S -18.028575320 Ry :2PP040: 2P* -13.622194905 Ry :2P 040: 2P -13.497524815 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 1.490 -1.490 0.025 0.000 :1S 041: 1S -201.646613208 Ry :2S 041: 2S -18.029214681 Ry :2PP041: 2P* -13.622830676 Ry :2P 041: 2P -13.498160796 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 1.510 -1.510 0.025 0.000 :1S 042: 1S -201.645539232 Ry :2S 042: 2S -18.028076821 Ry :2PP042: 2P* -13.621699735 Ry :2P 042: 2P -13.497029451 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.030 0.018 0.025 0.000 :1S 043: 1S -201.646097980 Ry :2S 043: 2S -18.028667456 Ry :2PP043: 2P* -13.622286918 Ry :2P 043: 2P -13.497616835 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.030 0.016 0.025 0.000 :1S 044: 1S -201.646053262 Ry :2S 044: 2S -18.028622068 Ry :2PP044: 2P* -13.622241599 Ry :2P 044: 2P -13.497571513 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.030 0.018 0.025 0.000 :1S 045: 1S -201.646097979 Ry :2S 045: 2S -18.028667455 Ry :2PP045: 2P* -13.622286917 Ry :2P 045: 2P -13.497616834 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.030 0.016 0.025 0.000 :1S 046: 1S -201.646053258 Ry :2S 046: 2S -18.028622064 Ry :2PP046: 2P* -13.622241595 Ry :2P 046: 2P -13.497571509 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.025 0.001 0.025 0.000 :1S 047: 1S -201.646100512 Ry :2S 047: 2S -18.028669957 Ry :2PP047: 2P* -13.622289421 Ry :2P 047: 2P -13.497619338 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.025 0.001 0.025 0.000 :1S 048: 1S -201.646050567 Ry :2S 048: 2S -18.028619459 Ry :2PP048: 2P* -13.622238982 Ry :2P 048: 2P -13.497568895 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.919 0.919 0.028 0.000 :1S 049: 1S -201.646074929 Ry :2S 049: 2S -18.028644005 Ry :2PP049: 2P* -13.622263508 Ry :2P 049: 2P -13.497593423 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.332 -0.331 0.024 0.000 :1S 050: 1S -201.646075919 Ry :2S 050: 2S -18.028645063 Ry :2PP050: 2P* -13.622264559 Ry :2P 050: 2P -13.497594475 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.921 0.921 0.022 0.000 :1S 051: 1S -201.646074934 Ry :2S 051: 2S -18.028644008 Ry :2PP051: 2P* -13.622263512 Ry :2P 051: 2P -13.497593427 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.332 -0.331 0.025 0.000 :1S 052: 1S -201.646075917 Ry :2S 052: 2S -18.028645061 Ry :2PP052: 2P* -13.622264557 Ry :2P 052: 2P -13.497594473 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.076 0.071 0.025 0.000 :1S 053: 1S -201.646075321 Ry :2S 053: 2S -18.028644487 Ry :2PP053: 2P* -13.622263980 Ry :2P 053: 2P -13.497593896 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.082 -0.078 0.025 0.000 :1S 054: 1S -201.646075582 Ry :2S 054: 2S -18.028644751 Ry :2PP054: 2P* -13.622264244 Ry :2P 054: 2P -13.497594160 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.075 0.071 0.024 0.000 :1S 055: 1S -201.646075321 Ry :2S 055: 2S -18.028644487 Ry :2PP055: 2P* -13.622263980 Ry :2P 055: 2P -13.497593896 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.082 -0.078 0.025 0.000 :1S 056: 1S -201.646075581 Ry :2S 056: 2S -18.028644750 Ry :2PP056: 2P* -13.622264244 Ry :2P 056: 2P -13.497594159 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.920 0.920 0.025 0.003 :1S 057: 1S -201.646074918 Ry :2S 057: 2S -18.028643994 Ry :2PP057: 2P* -13.622263497 Ry :2P 057: 2P -13.497593412 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.332 -0.331 0.025 0.000 :1S 058: 1S -201.646075918 Ry :2S 058: 2S -18.028645062 Ry :2PP058: 2P* -13.622264558 Ry :2P 058: 2P -13.497594473 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.075 0.071 0.025 0.000 :1S 059: 1S -201.646075322 Ry :2S 059: 2S -18.028644488 Ry :2PP059: 2P* -13.622263982 Ry :2P 059: 2P -13.497593898 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.082 -0.078 0.025 0.000 :1S 060: 1S -201.646075582 Ry :2S 060: 2S -18.028644751 Ry :2PP060: 2P* -13.622264244 Ry :2P 060: 2P -13.497594160 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.920 0.920 0.025 -0.003 :1S 061: 1S -201.646074918 Ry :2S 061: 2S -18.028643994 Ry :2PP061: 2P* -13.622263497 Ry :2P 061: 2P -13.497593412 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.332 -0.331 0.025 0.000 :1S 062: 1S -201.646075918 Ry :2S 062: 2S -18.028645062 Ry :2PP062: 2P* -13.622264558 Ry :2P 062: 2P -13.497594473 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.075 0.071 0.025 0.000 :1S 063: 1S -201.646075322 Ry :2S 063: 2S -18.028644488 Ry :2PP063: 2P* -13.622263982 Ry :2P 063: 2P -13.497593898 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.082 -0.078 0.025 0.000 :1S 064: 1S -201.646075582 Ry :2S 064: 2S -18.028644751 Ry :2PP064: 2P* -13.622264244 Ry :2P 064: 2P -13.497594160 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044218 0.000000 823.018046 873.062264 :RTO002: 2 50.044198 0.000000 823.018048 873.062247 :RTO003: 3 50.044192 0.000000 823.018049 873.062241 :RTO004: 4 50.044196 0.000000 823.018048 873.062245 :RTO005: 5 50.044192 0.000000 823.018049 873.062241 :RTO006: 6 50.044196 0.000000 823.018049 873.062245 :RTO007: 7 50.044195 0.000000 823.018049 873.062244 :RTO008: 8 50.044196 0.000000 823.018048 873.062244 :RTO009: 9 50.044193 0.000000 823.018049 873.062241 :RTO010: 10 50.044197 0.000000 823.018048 873.062245 :RTO011: 11 50.044193 0.000000 823.018049 873.062241 :RTO012: 12 50.044197 0.000000 823.018048 873.062245 :RTO013: 13 50.044193 0.000000 823.018049 873.062241 :RTO014: 14 50.044197 0.000000 823.018048 873.062245 :RTO015: 15 50.044193 0.000000 823.018049 873.062241 :RTO016: 16 50.044197 0.000000 823.018048 873.062245 :RTO017: 17 50.045338 0.000000 823.017981 873.063319 :RTO018: 18 50.046774 0.000000 823.017898 873.064672 :RTO019: 19 50.044435 0.000000 823.018035 873.062470 :RTO020: 20 50.043956 0.000000 823.018062 873.062019 :RTO021: 21 50.045338 0.000000 823.017981 873.063319 :RTO022: 22 50.046774 0.000000 823.017898 873.064673 :RTO023: 23 50.044435 0.000000 823.018034 873.062470 :RTO024: 24 50.043956 0.000000 823.018062 873.062019 :RTO025: 25 50.045338 0.000000 823.017981 873.063319 :RTO026: 26 50.046774 0.000000 823.017898 873.064672 :RTO027: 27 50.045338 0.000000 823.017981 873.063319 :RTO028: 28 50.046775 0.000000 823.017898 873.064673 :RTO029: 29 50.044435 0.000000 823.018035 873.062470 :RTO030: 30 50.043956 0.000000 823.018062 873.062019 :RTO031: 31 50.044435 0.000000 823.018035 873.062470 :RTO032: 32 50.043956 0.000000 823.018062 873.062019 :RTO033: 33 25.473590 0.000000 3536.577559 3562.051149 :RTO034: 34 25.473582 0.000000 3536.577579 3562.051161 :RTO035: 35 25.473590 0.000000 3536.577559 3562.051149 :RTO036: 36 25.473582 0.000000 3536.577579 3562.051161 :RTO037: 37 25.473590 0.000000 3536.577559 3562.051149 :RTO038: 38 25.473582 0.000000 3536.577579 3562.051161 :RTO039: 39 25.473590 0.000000 3536.577559 3562.051149 :RTO040: 40 25.473582 0.000000 3536.577579 3562.051161 :RTO041: 41 25.472845 0.000000 3536.577214 3562.050058 :RTO042: 42 25.474319 0.000000 3536.577915 3562.052235 :RTO043: 43 25.473590 0.000000 3536.577565 3562.051155 :RTO044: 44 25.473582 0.000000 3536.577573 3562.051154 :RTO045: 45 25.473590 0.000000 3536.577565 3562.051155 :RTO046: 46 25.473582 0.000000 3536.577573 3562.051155 :RTO047: 47 25.473581 0.000000 3536.577565 3562.051147 :RTO048: 48 25.473589 0.000000 3536.577572 3562.051160 :RTO049: 49 25.473588 0.000000 3536.577569 3562.051157 :RTO050: 50 25.473586 0.000000 3536.577569 3562.051155 :RTO051: 51 25.473588 0.000000 3536.577570 3562.051157 :RTO052: 52 25.473586 0.000000 3536.577569 3562.051155 :RTO053: 53 25.473585 0.000000 3536.577568 3562.051154 :RTO054: 54 25.473585 0.000000 3536.577569 3562.051154 :RTO055: 55 25.473585 0.000000 3536.577569 3562.051154 :RTO056: 56 25.473585 0.000000 3536.577569 3562.051154 :RTO057: 57 25.473588 0.000000 3536.577570 3562.051157 :RTO058: 58 25.473586 0.000000 3536.577569 3562.051155 :RTO059: 59 25.473585 0.000000 3536.577569 3562.051154 :RTO060: 60 25.473585 0.000000 3536.577569 3562.051154 :RTO061: 61 25.473588 0.000000 3536.577570 3562.051157 :RTO062: 62 25.473586 0.000000 3536.577569 3562.051155 :RTO063: 63 25.473585 0.000000 3536.577568 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640653 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640653 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003172 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003172 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 22 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.641D-08 0.811D-08 0.108D-07 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 3.473E-07 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.700E-08 % :MIX : PRATT REGULARIZATION: 3.50E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640882 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003172 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36224643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.534 0.533 0.025 0.000 partial forces :FOR002: 2.ATOM 0.988 0.988 0.026 0.000 partial forces :FOR003: 3.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR004: 4.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR005: 5.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR006: 6.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR007: 7.ATOM 0.046 -0.038 0.026 0.000 partial forces :FOR008: 8.ATOM 0.046 0.038 0.026 0.000 partial forces :FOR009: 9.ATOM 0.132 -0.130 0.025 -0.001 partial forces :FOR010: 10.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR011: 11.ATOM 0.133 -0.130 0.027 -0.001 partial forces :FOR012: 12.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR013: 13.ATOM 0.132 -0.130 0.025 0.001 partial forces :FOR014: 14.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR015: 15.ATOM 0.133 -0.130 0.027 0.001 partial forces :FOR016: 16.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR017: 17.ATOM 0.509 0.076 0.026 0.503 partial forces :FOR018: 18.ATOM 0.506 0.077 0.026 -0.499 partial forces :FOR019: 19.ATOM 0.027 -0.002 0.026 -0.006 partial forces :FOR020: 20.ATOM 0.027 -0.001 0.026 0.006 partial forces :FOR021: 21.ATOM 0.509 0.076 0.026 -0.503 partial forces :FOR022: 22.ATOM 0.506 0.077 0.026 0.499 partial forces :FOR023: 23.ATOM 0.027 -0.002 0.026 0.006 partial forces :FOR024: 24.ATOM 0.027 -0.001 0.026 -0.006 partial forces :FOR025: 25.ATOM 0.533 0.076 0.528 0.000 partial forces :FOR026: 26.ATOM 0.480 0.077 -0.474 0.000 partial forces :FOR027: 27.ATOM 0.483 0.076 -0.477 0.000 partial forces :FOR028: 28.ATOM 0.530 0.076 0.525 0.000 partial forces :FOR029: 29.ATOM 0.018 -0.002 0.018 0.000 partial forces :FOR030: 30.ATOM 0.031 -0.001 0.031 0.000 partial forces :FOR031: 31.ATOM 0.032 -0.002 0.032 0.000 partial forces :FOR032: 32.ATOM 0.019 -0.001 0.019 0.000 partial forces :FOR033: 33.ATOM 0.013 -0.002 -0.003 -0.012 partial forces :FOR034: 34.ATOM 0.023 -0.002 0.020 0.011 partial forces :FOR035: 35.ATOM 0.024 -0.002 0.021 -0.012 partial forces :FOR036: 36.ATOM 0.011 -0.002 -0.002 0.011 partial forces :FOR037: 37.ATOM 0.013 -0.002 -0.003 0.012 partial forces :FOR038: 38.ATOM 0.023 -0.002 0.020 -0.011 partial forces :FOR039: 39.ATOM 0.024 -0.002 0.021 0.012 partial forces :FOR040: 40.ATOM 0.011 -0.002 -0.002 -0.011 partial forces :FOR041: 41.ATOM 0.394 0.394 0.009 0.000 partial forces :FOR042: 42.ATOM 0.371 0.371 0.009 0.000 partial forces :FOR043: 43.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR044: 44.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR045: 45.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR046: 46.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR047: 47.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR048: 48.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR049: 49.ATOM 0.024 0.023 0.008 0.000 partial forces :FOR050: 50.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR051: 51.ATOM 0.026 0.024 0.010 0.000 partial forces :FOR052: 52.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR053: 53.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR054: 54.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR055: 55.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR056: 56.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR057: 57.ATOM 0.026 0.024 0.009 -0.001 partial forces :FOR058: 58.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR059: 59.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR060: 60.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR061: 61.ATOM 0.026 0.024 0.009 0.001 partial forces :FOR062: 62.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR063: 63.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR064: 64.ATOM 0.011 -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.533 0.025 0.000 partial forces :FCA002: 2.ATOM 0.988 0.026 0.000 partial forces :FCA003: 3.ATOM 0.000 0.026 0.000 partial forces :FCA004: 4.ATOM 0.026 0.026 0.000 partial forces :FCA005: 5.ATOM 0.000 0.026 0.000 partial forces :FCA006: 6.ATOM 0.026 0.026 0.000 partial forces :FCA007: 7.ATOM -0.038 0.026 0.000 partial forces :FCA008: 8.ATOM 0.038 0.026 0.000 partial forces :FCA009: 9.ATOM -0.130 0.025 -0.001 partial forces :FCA010: 10.ATOM 0.104 0.026 0.000 partial forces :FCA011: 11.ATOM -0.130 0.027 -0.001 partial forces :FCA012: 12.ATOM 0.104 0.025 0.000 partial forces :FCA013: 13.ATOM -0.130 0.025 0.001 partial forces :FCA014: 14.ATOM 0.104 0.026 0.000 partial forces :FCA015: 15.ATOM -0.130 0.027 0.001 partial forces :FCA016: 16.ATOM 0.104 0.025 0.000 partial forces :FCA017: 17.ATOM 0.076 0.026 0.503 partial forces :FCA018: 18.ATOM 0.077 0.026 -0.499 partial forces :FCA019: 19.ATOM -0.002 0.026 -0.006 partial forces :FCA020: 20.ATOM -0.001 0.026 0.006 partial forces :FCA021: 21.ATOM 0.076 0.026 -0.503 partial forces :FCA022: 22.ATOM 0.077 0.026 0.499 partial forces :FCA023: 23.ATOM -0.002 0.026 0.006 partial forces :FCA024: 24.ATOM -0.001 0.026 -0.006 partial forces :FCA025: 25.ATOM 0.076 0.528 0.000 partial forces :FCA026: 26.ATOM 0.077 -0.474 0.000 partial forces :FCA027: 27.ATOM 0.076 -0.477 0.000 partial forces :FCA028: 28.ATOM 0.076 0.525 0.000 partial forces :FCA029: 29.ATOM -0.002 0.018 0.000 partial forces :FCA030: 30.ATOM -0.001 0.031 0.000 partial forces :FCA031: 31.ATOM -0.002 0.032 0.000 partial forces :FCA032: 32.ATOM -0.001 0.019 0.000 partial forces :FCA033: 33.ATOM -0.002 -0.003 -0.012 partial forces :FCA034: 34.ATOM -0.002 0.020 0.011 partial forces :FCA035: 35.ATOM -0.002 0.021 -0.012 partial forces :FCA036: 36.ATOM -0.002 -0.002 0.011 partial forces :FCA037: 37.ATOM -0.002 -0.003 0.012 partial forces :FCA038: 38.ATOM -0.002 0.020 -0.011 partial forces :FCA039: 39.ATOM -0.002 0.021 0.012 partial forces :FCA040: 40.ATOM -0.002 -0.002 -0.011 partial forces :FCA041: 41.ATOM 0.394 0.009 0.000 partial forces :FCA042: 42.ATOM 0.371 0.009 0.000 partial forces :FCA043: 43.ATOM 0.002 0.009 0.000 partial forces :FCA044: 44.ATOM 0.001 0.009 0.000 partial forces :FCA045: 45.ATOM 0.002 0.009 0.000 partial forces :FCA046: 46.ATOM 0.001 0.009 0.000 partial forces :FCA047: 47.ATOM 0.000 0.009 0.000 partial forces :FCA048: 48.ATOM 0.000 0.009 0.000 partial forces :FCA049: 49.ATOM 0.023 0.008 0.000 partial forces :FCA050: 50.ATOM -0.026 0.009 0.000 partial forces :FCA051: 51.ATOM 0.024 0.010 0.000 partial forces :FCA052: 52.ATOM -0.026 0.009 0.000 partial forces :FCA053: 53.ATOM 0.005 0.009 0.000 partial forces :FCA054: 54.ATOM -0.006 0.009 0.000 partial forces :FCA055: 55.ATOM 0.005 0.009 0.000 partial forces :FCA056: 56.ATOM -0.006 0.009 0.000 partial forces :FCA057: 57.ATOM 0.024 0.009 -0.001 partial forces :FCA058: 58.ATOM -0.026 0.009 0.000 partial forces :FCA059: 59.ATOM 0.005 0.009 0.000 partial forces :FCA060: 60.ATOM -0.006 0.009 0.000 partial forces :FCA061: 61.ATOM 0.024 0.009 0.001 partial forces :FCA062: 62.ATOM -0.026 0.009 0.000 partial forces :FCA063: 63.ATOM 0.005 0.009 0.000 partial forces :FCA064: 64.ATOM -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.533000000 0.025000000 0.000000000 partial forces :FGL002: 2.ATOM 0.988000000 0.026000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL004: 4.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL005: 5.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL006: 6.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL007: 7.ATOM -0.038000000 0.026000000 0.000000000 partial forces :FGL008: 8.ATOM 0.038000000 0.026000000 0.000000000 partial forces :FGL009: 9.ATOM -0.130000000 0.025000000 -0.001000000 partial forces :FGL010: 10.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL011: 11.ATOM -0.130000000 0.027000000 -0.001000000 partial forces :FGL012: 12.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL013: 13.ATOM -0.130000000 0.025000000 0.001000000 partial forces :FGL014: 14.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL015: 15.ATOM -0.130000000 0.027000000 0.001000000 partial forces :FGL016: 16.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL017: 17.ATOM 0.076000000 0.026000000 0.503000000 partial forces :FGL018: 18.ATOM 0.077000000 0.026000000 -0.499000000 partial forces :FGL019: 19.ATOM -0.002000000 0.026000000 -0.006000000 partial forces :FGL020: 20.ATOM -0.001000000 0.026000000 0.006000000 partial forces :FGL021: 21.ATOM 0.076000000 0.026000000 -0.503000000 partial forces :FGL022: 22.ATOM 0.077000000 0.026000000 0.499000000 partial forces :FGL023: 23.ATOM -0.002000000 0.026000000 0.006000000 partial forces :FGL024: 24.ATOM -0.001000000 0.026000000 -0.006000000 partial forces :FGL025: 25.ATOM 0.076000000 0.528000000 0.000000000 partial forces :FGL026: 26.ATOM 0.077000000 -0.474000000 0.000000000 partial forces :FGL027: 27.ATOM 0.076000000 -0.477000000 0.000000000 partial forces :FGL028: 28.ATOM 0.076000000 0.525000000 0.000000000 partial forces :FGL029: 29.ATOM -0.002000000 0.018000000 0.000000000 partial forces :FGL030: 30.ATOM -0.001000000 0.031000000 0.000000000 partial forces :FGL031: 31.ATOM -0.002000000 0.032000000 0.000000000 partial forces :FGL032: 32.ATOM -0.001000000 0.019000000 0.000000000 partial forces :FGL033: 33.ATOM -0.002000000 -0.003000000 -0.012000000 partial forces :FGL034: 34.ATOM -0.002000000 0.020000000 0.011000000 partial forces :FGL035: 35.ATOM -0.002000000 0.021000000 -0.012000000 partial forces :FGL036: 36.ATOM -0.002000000 -0.002000000 0.011000000 partial forces :FGL037: 37.ATOM -0.002000000 -0.003000000 0.012000000 partial forces :FGL038: 38.ATOM -0.002000000 0.020000000 -0.011000000 partial forces :FGL039: 39.ATOM -0.002000000 0.021000000 0.012000000 partial forces :FGL040: 40.ATOM -0.002000000 -0.002000000 -0.011000000 partial forces :FGL041: 41.ATOM 0.394000000 0.009000000 0.000000000 partial forces :FGL042: 42.ATOM 0.371000000 0.009000000 0.000000000 partial forces :FGL043: 43.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL044: 44.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL045: 45.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL046: 46.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL047: 47.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL048: 48.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL049: 49.ATOM 0.023000000 0.008000000 0.000000000 partial forces :FGL050: 50.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL051: 51.ATOM 0.024000000 0.010000000 0.000000000 partial forces :FGL052: 52.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL053: 53.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL054: 54.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL055: 55.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL056: 56.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL057: 57.ATOM 0.024000000 0.009000000 -0.001000000 partial forces :FGL058: 58.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL059: 59.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL060: 60.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL061: 61.ATOM 0.024000000 0.009000000 0.001000000 partial forces :FGL062: 62.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL063: 63.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL064: 64.ATOM -0.006000000 0.009000000 0.000000000 partial forces --------- :ITE031: 31. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00053 *10**21 V / m**2 V20 TOT/SRF= 0.00034 -0.00001 V22 TOT/SRF= -0.00033 0.00002 V22M TOT/SRF= -0.00003 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00053 -0.00003 0.00000 -0.00053 0.00000 0.00000 -0.00003 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 0.00040 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0463 0.0000 0.0463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.6 :ETA001: ASYMM. ETA = 0.49537 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9638 0.0000 -0.9638 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 43.9 :ETA002: ASYMM. ETA = 0.01221 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16082E+00 :EFG003: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0186 0.0000 -0.0186 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.05918 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.3 :ETA004: ASYMM. ETA = 0.01797 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00017 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0451 0.0000 0.0451 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 2.6 :ETA005: ASYMM. ETA = 0.00451 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0030 -0.0030 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.2 :ETA006: ASYMM. ETA = 0.00988 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0312 0.0000 0.0312 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 1.8 :ETA007: ASYMM. ETA = 0.00853 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0008 0.0000 0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00529 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 -0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4246 -0.7498 0.8861 0.1526 1.0000 0.2894 1.0000 -0.4709 :ANG009: ANGLE WITH OLD X-AXIS = 40.8 :ETA009: ASYMM. ETA = 0.95591 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 0.0879 -0.9350 1.0000 0.0079 -0.0805 -0.0895 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.0 :ETA010: ASYMM. ETA = 0.26043 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 -0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 0.7502 -0.8864 -0.1528 1.0000 0.2891 1.0000 0.4712 :ANG011: ANGLE WITH OLD X-AXIS = 40.8 :ETA011: ASYMM. ETA = 0.95741 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 0.0880 0.9351 1.0000 -0.0080 -0.0805 0.0896 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 43.0 :ETA012: ASYMM. ETA = 0.26164 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16082E+00 :EFG013: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4246 -0.7498 0.8861 -0.1526 1.0000 -0.2894 1.0000 0.4709 :ANG013: ANGLE WITH OLD X-AXIS = 40.8 :ETA013: ASYMM. ETA = 0.95591 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16082E+00 :EFG014: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0879 -0.9350 1.0000 -0.0079 0.0805 0.0895 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 43.0 :ETA014: ASYMM. ETA = 0.26043 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16082E+00 :EFG015: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 0.7502 -0.8864 0.1528 1.0000 -0.2891 1.0000 -0.4712 :ANG015: ANGLE WITH OLD X-AXIS = 40.8 :ETA015: ASYMM. ETA = 0.95741 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16082E+00 :EFG016: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 -0.0880 0.9351 1.0000 0.0080 0.0805 -0.0896 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 43.0 :ETA016: ASYMM. ETA = 0.26164 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16067E+00 :EFG017: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.1034 0.0001 -0.0001 0.0000 1.0000 -0.1034 1.0000 0.0000 :ANG017: ANGLE WITH OLD X-AXIS = 5.9 :ETA017: ASYMM. ETA = 0.30617 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16098E+00 :EFG018: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1270 -0.0001 0.0001 0.0000 1.0000 0.1270 1.0000 0.0000 :ANG018: ANGLE WITH OLD X-AXIS = 7.2 :ETA018: ASYMM. ETA = 0.38998 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16079E+00 :EFG019: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0007 0.0000 0.0000 0.0000 1.0000 0.0007 1.0000 0.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.36542 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16086E+00 :EFG020: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0056 0.0000 0.0000 0.0000 1.0000 0.0056 1.0000 0.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.3 :ETA020: ASYMM. ETA = 0.10058 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16067E+00 :EFG021: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 -0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 -0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1034 0.0001 -0.0001 0.0000 1.0000 0.1034 1.0000 0.0000 :ANG021: ANGLE WITH OLD X-AXIS = 5.9 :ETA021: ASYMM. ETA = 0.30617 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16098E+00 :EFG022: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 -0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 -0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 0.1270 -0.0001 0.0001 0.0000 1.0000 -0.1270 1.0000 0.0000 :ANG022: ANGLE WITH OLD X-AXIS = 7.2 :ETA022: ASYMM. ETA = 0.38998 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16079E+00 :EFG023: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 0.0000 0.0000 1.0000 -0.0007 1.0000 0.0000 :ANG023: ANGLE WITH OLD X-AXIS = 0.0 :ETA023: ASYMM. ETA = 0.36542 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16086E+00 :EFG024: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 0.0000 0.0000 1.0000 -0.0056 1.0000 0.0000 :ANG024: ANGLE WITH OLD X-AXIS = 0.3 :ETA024: ASYMM. ETA = 0.10058 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16067E+00 :EFG025: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00029 0.00000 -0.00113 0.00000 0.00000 0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.1143 0.0000 -0.1143 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG025: ANGLE WITH OLD X-AXIS = 6.5 :ETA025: ASYMM. ETA = 0.54586 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16098E+00 :EFG026: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00029 0.00000 0.00094 0.00000 0.00000 0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG026: ANGLE WITH OLD X-AXIS = 6.5 :ETA026: ASYMM. ETA = 0.16021 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16067E+00 :EFG027: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 -0.00029 0.00000 -0.00113 0.00000 0.00000 -0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG027: ANGLE WITH OLD X-AXIS = 6.5 :ETA027: ASYMM. ETA = 0.54639 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16098E+00 :EFG028: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 -0.00029 0.00000 0.00094 0.00000 0.00000 -0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 0.1138 0.0000 -0.1138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG028: ANGLE WITH OLD X-AXIS = 6.5 :ETA028: ASYMM. ETA = 0.16052 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16079E+00 :EFG029: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0013 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG029: ANGLE WITH OLD X-AXIS = 0.1 :ETA029: ASYMM. ETA = 0.43166 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16086E+00 :EFG030: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG030: ANGLE WITH OLD X-AXIS = 0.1 :ETA030: ASYMM. ETA = 0.68673 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16079E+00 :EFG031: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG031: ANGLE WITH OLD X-AXIS = 0.1 :ETA031: ASYMM. ETA = 0.43174 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16086E+00 :EFG032: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0012 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG032: ANGLE WITH OLD X-AXIS = 0.1 :ETA032: ASYMM. ETA = 0.68630 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24795E+00 :EFG033: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 0.00053 0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1680 0.1149 -0.1516 0.8190 1.0000 -0.0438 1.0000 -0.8383 :ANG033: ANGLE WITH OLD X-AXIS = 11.5 :ETA033: ASYMM. ETA = 0.23509 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24810E+00 :EFG034: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 0.00053 0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 0.4106 0.3391 1.0000 -0.7336 -0.1619 0.8184 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 24.7 :ETA034: ASYMM. ETA = 0.07676 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24795E+00 :EFG035: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 -0.00053 0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1679 -0.1150 0.1517 -0.8190 1.0000 -0.0437 1.0000 0.8383 :ANG035: ANGLE WITH OLD X-AXIS = 11.5 :ETA035: ASYMM. ETA = 0.23516 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24810E+00 :EFG036: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 -0.00053 0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 0.4092 -0.3383 1.0000 0.7340 -0.1609 -0.8185 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 24.6 :ETA036: ASYMM. ETA = 0.07675 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24795E+00 :EFG037: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 0.00053 -0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 -0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1680 0.1149 -0.1516 -0.8190 1.0000 0.0438 1.0000 0.8383 :ANG037: ANGLE WITH OLD X-AXIS = 11.5 :ETA037: ASYMM. ETA = 0.23509 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24810E+00 :EFG038: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 0.00053 -0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 -0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 -0.4106 0.3391 1.0000 0.7336 0.1619 -0.8184 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 24.7 :ETA038: ASYMM. ETA = 0.07676 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24795E+00 :EFG039: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 -0.00053 -0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 -0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1679 -0.1150 0.1517 0.8190 1.0000 0.0437 1.0000 -0.8383 :ANG039: ANGLE WITH OLD X-AXIS = 11.5 :ETA039: ASYMM. ETA = 0.23516 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24810E+00 :EFG040: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 -0.00053 -0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 -0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 -0.4092 -0.3383 1.0000 -0.7340 0.1609 0.8185 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 24.6 :ETA040: ASYMM. ETA = 0.07675 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24722E+00 :EFG041: EFG = -0.00288 *10**21 V / m**2 V20 TOT/SRF= 0.00167 -0.00051 V22 TOT/SRF= -0.00191 0.00088 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00288 0.00000 0.00000 -0.00288 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 0.00094 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 0.00193 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG041: ANGLE WITH OLD X-AXIS = 0.0 :ETA041: ASYMM. ETA = 0.34278 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24883E+00 :EFG042: EFG = 0.00124 *10**21 V / m**2 V20 TOT/SRF= -0.00011 0.00050 V22 TOT/SRF= 0.00117 -0.00086 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00124 -0.00001 0.00000 0.00124 0.00000 0.00000 -0.00001 -0.00111 0.00000 0.00000 -0.00111 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0024 0.0000 -0.0024 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG042: ANGLE WITH OLD X-AXIS = 0.1 :ETA042: ASYMM. ETA = 0.78605 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24800E+00 :EFG043: EFG = -0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00085 0.00000 V22 TOT/SRF= -0.00100 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 0.00098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG043: ANGLE WITH OLD X-AXIS = 0.0 :ETA043: ASYMM. ETA = 0.31212 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24805E+00 :EFG044: EFG = -0.00108 *10**21 V / m**2 V20 TOT/SRF= 0.00026 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 -0.00108 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG044: ANGLE WITH OLD X-AXIS = 0.0 :ETA044: ASYMM. ETA = 0.44985 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24800E+00 :EFG045: EFG = 0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00129 0.00001 V22 TOT/SRF= -0.00074 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG045: ANGLE WITH OLD X-AXIS = 0.0 :ETA045: ASYMM. ETA = 0.99519 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24805E+00 :EFG046: EFG = 0.00078 *10**21 V / m**2 V20 TOT/SRF= -0.00008 -0.00002 V22 TOT/SRF= 0.00073 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG046: ANGLE WITH OLD X-AXIS = 0.0 :ETA046: ASYMM. ETA = 0.75158 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24800E+00 :EFG047: EFG = -0.00113 *10**21 V / m**2 V20 TOT/SRF= 0.00091 0.00000 V22 TOT/SRF= -0.00060 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 0.00106 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG047: ANGLE WITH OLD X-AXIS = 0.0 :ETA047: ASYMM. ETA = 0.86804 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24805E+00 :EFG048: EFG = -0.00072 *10**21 V / m**2 V20 TOT/SRF= 0.00022 -0.00001 V22 TOT/SRF= 0.00060 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00047 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 -0.00072 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG048: ANGLE WITH OLD X-AXIS = 0.0 :ETA048: ASYMM. ETA = 0.29117 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24803E+00 :EFG049: EFG = -0.01445 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= -0.01414 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 -0.01414 0.00000 -0.01445 0.00000 0.00000 -0.01414 -0.00038 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 0.9948 1.0000 0.0000 1.0000 -0.9948 0.0000 0.0000 0.0000 1.0000 :ANG049: ANGLE WITH OLD X-AXIS = 45.2 :ETA049: ASYMM. ETA = 0.91447 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24803E+00 :EFG050: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00377 0.00000 -0.00408 0.00000 0.00000 0.00377 -0.00035 0.00000 0.00000 0.00346 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG -0.9915 1.0000 0.0000 1.0000 0.9915 0.0000 0.0000 0.0000 1.0000 :ANG050: ANGLE WITH OLD X-AXIS = 134.8 :ETA050: ASYMM. ETA = 0.69170 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24803E+00 :EFG051: EFG = -0.01452 *10**21 V / m**2 V20 TOT/SRF= 0.00053 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= 0.01421 0.00041 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.01421 0.00000 -0.01452 0.00000 0.00000 0.01421 -0.00038 0.00000 0.00000 0.01391 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG -0.9948 1.0000 0.0000 1.0000 0.9948 0.0000 0.0000 0.0000 1.0000 :ANG051: ANGLE WITH OLD X-AXIS = 134.9 :ETA051: ASYMM. ETA = 0.91509 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24803E+00 :EFG052: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00377 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00377 0.00000 -0.00408 0.00000 0.00000 -0.00377 -0.00035 0.00000 0.00000 0.00345 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 0.9915 1.0000 0.0000 1.0000 -0.9915 0.0000 0.0000 0.0000 1.0000 :ANG052: ANGLE WITH OLD X-AXIS = 45.2 :ETA052: ASYMM. ETA = 0.69159 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24803E+00 :EFG053: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00014 0.00000 -0.00046 0.00000 0.00000 0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG -0.9600 1.0000 0.0000 1.0000 0.9600 0.0000 0.0000 0.0000 1.0000 :ANG053: ANGLE WITH OLD X-AXIS = 133.8 :ETA053: ASYMM. ETA = 0.41501 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24803E+00 :EFG054: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 -0.00006 0.00000 -0.00039 0.00000 0.00000 -0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9857 0.0000 0.9857 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG054: ANGLE WITH OLD X-AXIS = 44.6 :ETA054: ASYMM. ETA = 0.19668 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24803E+00 :EFG055: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= -0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 -0.00014 0.00000 -0.00046 0.00000 0.00000 -0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 0.9601 1.0000 0.0000 1.0000 -0.9601 0.0000 0.0000 0.0000 1.0000 :ANG055: ANGLE WITH OLD X-AXIS = 46.2 :ETA055: ASYMM. ETA = 0.41563 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24803E+00 :EFG056: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00006 0.00000 -0.00039 0.00000 0.00000 0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 0.9856 0.0000 -0.9856 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG056: ANGLE WITH OLD X-AXIS = 44.6 :ETA056: ASYMM. ETA = 0.19659 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24803E+00 :EFG057: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.01416 -0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 -0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 -0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG -0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 0.9711 0.0000 :ANG057: ANGLE WITH OLD X-AXIS = 134.2 :ETA057: ASYMM. ETA = 0.94943 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24803E+00 :EFG058: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00377 0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG 0.8858 1.0000 0.0000 0.0001 -0.0002 1.0000 1.0000 -0.8858 -0.0001 :ANG058: ANGLE WITH OLD X-AXIS = 48.5 :ETA058: ASYMM. ETA = 0.82310 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24803E+00 :EFG059: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 0.1369 1.0000 -0.0308 0.0000 0.0313 1.0000 1.0000 -0.1369 0.0043 :ANG059: ANGLE WITH OLD X-AXIS = 82.2 :ETA059: ASYMM. ETA = 0.01451 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24803E+00 :EFG060: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 -0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 -0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0653 0.0054 -0.0054 0.0000 1.0000 0.0653 1.0000 0.0004 :ANG060: ANGLE WITH OLD X-AXIS = 3.7 :ETA060: ASYMM. ETA = 0.01214 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24803E+00 :EFG061: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.01416 0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG 0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 -0.9711 0.0000 :ANG061: ANGLE WITH OLD X-AXIS = 45.8 :ETA061: ASYMM. ETA = 0.94943 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24803E+00 :EFG062: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00377 -0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 -0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 -0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG -0.8858 1.0000 0.0000 -0.0001 -0.0002 1.0000 1.0000 0.8858 0.0001 :ANG062: ANGLE WITH OLD X-AXIS = 131.5 :ETA062: ASYMM. ETA = 0.82310 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24803E+00 :EFG063: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 -0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 -0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG -0.1369 1.0000 -0.0308 0.0000 0.0313 1.0000 1.0000 0.1369 -0.0043 :ANG063: ANGLE WITH OLD X-AXIS = 97.8 :ETA063: ASYMM. ETA = 0.01451 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24803E+00 :EFG064: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0653 0.0054 -0.0054 0.0000 1.0000 -0.0653 1.0000 -0.0004 :ANG064: ANGLE WITH OLD X-AXIS = 3.7 :ETA064: ASYMM. ETA = 0.01214 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.598 1.598 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.406 1.405 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.060 -0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.060 0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.180 -0.178 0.028 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.181 -0.178 0.030 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.180 -0.178 0.028 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.181 -0.178 0.030 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.704 0.097 0.029 0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.700 0.098 0.029 -0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.030 -0.002 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.030 -0.001 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.704 0.097 0.029 -0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.700 0.098 0.029 0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.030 -0.002 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.030 -0.001 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.732 0.097 0.725 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.671 0.098 -0.664 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.675 0.096 -0.668 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.727 0.097 0.721 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.020 -0.002 0.019 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.037 -0.001 0.037 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.038 -0.002 0.038 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.020 -0.001 0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 0.190 0.025 0.125 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.211 0.026 -0.156 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.212 0.025 -0.157 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.189 0.026 0.124 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.190 0.025 0.125 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.211 0.026 -0.156 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.212 0.025 -0.157 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.189 0.026 0.124 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 1.884 1.884 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 1.881 1.881 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.896 -0.896 -0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.305 0.305 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.897 -0.897 -0.012 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.067 -0.066 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.896 -0.896 -0.016 -0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.896 -0.896 -0.016 0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.074 0.072 -0.016 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986244E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986244E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211480E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211480E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214006E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214006E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211480E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211480E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212727E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212727E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212611E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212611E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212551E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212551E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212862E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212862E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212581E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212581E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212581E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212581E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212581E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212581E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212858E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212858E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212581E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212581E-04 :DEN : DENSITY INTEGRAL = -17782.19947530 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372675 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 :EIG00011: -3.7371422 -3.7371418 -3.7371369 -3.7371364 -3.7371357 :EIG00016: -3.7371338 -3.7371317 -3.7371309 -3.7371289 -3.7371287 :EIG00021: -3.7371272 -3.7371271 -3.7371201 -3.7371196 -3.7371039 :EIG00026: -3.7371006 -3.7371001 -3.7370942 -3.7369711 -3.7369633 :EIG00031: -3.7369628 -3.7369554 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-1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 :EIG00116: -1.6727471 -1.6727429 -1.6727239 -1.6727203 -1.6727138 :EIG00121: -1.6726874 -1.6726781 -1.6726665 -1.6726416 -1.6726333 :EIG00126: -1.6725919 -1.6725884 -1.6725797 -1.0635827 -1.0565656 :EIG00131: -1.0565039 -1.0564493 -1.0511841 -1.0511226 -1.0510680 :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 :EIG00166: -0.2512558 -0.2512540 -0.2491983 -0.2491336 -0.2490732 :EIG00171: -0.2484871 -0.2484637 -0.2484356 -0.2484337 -0.2484028 :EIG00176: -0.2483826 -0.2406019 -0.2406001 -0.2405581 -0.2405562 :EIG00181: -0.2405155 -0.2405139 -0.2379202 -0.2378805 -0.2378379 :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 :EIG00216: -0.1791621 -0.1791615 -0.1791599 -0.1749148 -0.1749129 :EIG00221: -0.1749118 -0.1717405 -0.1717381 -0.1717375 -0.1693715 :EIG00226: -0.1693446 -0.1693102 -0.1678547 -0.1678144 -0.1677786 :EIG00231: -0.1667660 -0.1667312 -0.1667043 -0.1664305 -0.1654850 :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 :EIG00266: 0.4179002 0.4179031 0.4186762 0.4187121 0.4187435 :EIG00271: 0.4272719 0.4272745 0.4272857 0.4525940 0.4525996 :EIG00276: 0.4526354 0.4526390 0.4526754 0.4526811 0.4770384 :EIG00281: 0.4770433 0.4770608 0.4775417 0.4775860 0.4776282 :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289141 0.5289475 0.5289522 0.5289875 0.5290070 :EIG00301: 0.5470184 0.5470366 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 :EIG00316: 0.5848912 0.5849107 0.5849379 0.5849422 0.5849690 :EIG00321: 0.5849874 0.5938239 0.5938357 0.5938484 0.5957997 :EIG00326: 0.5958114 0.5958446 0.5958517 0.5958854 0.5958970 :EIG00331: 0.6022382 0.6022680 0.6023005 0.6044950 0.6123083 :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 :EIG00366: 0.7269786 0.7269804 0.7269976 0.7270209 0.7292374 :EIG00371: 0.7292574 0.7292775 0.7378810 0.7378931 0.7378984 :EIG00376: 0.7379050 0.7379129 0.7379253 0.7613244 0.7613595 :EIG00381: 0.7613982 0.7764079 0.7764300 0.7764552 0.7941742 :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 :EIG00416: 0.9049856 0.9231119 0.9231312 0.9272029 0.9272076 :EIG00421: 0.9272252 0.9273783 0.9274224 0.9274692 0.9396275 :EIG00426: 0.9396394 0.9396506 0.9530221 0.9530630 0.9531078 :EIG00431: 0.9582221 1.0124866 1.0198867 1.0199158 1.0199321 :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 :EIG00466: 1.0701420 1.0701599 1.0701621 1.0803983 1.0804709 :EIG00471: 1.0805401 1.0931006 1.0931031 1.0931091 1.0951185 :EIG00476: 1.0999072 1.0999099 1.0999130 1.1062906 1.1062967 :EIG00481: 1.1063024 1.1287276 1.1287492 1.1287689 1.1318573 :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 :EIG00516: 1.2182400 1.2182515 1.2185931 1.2186038 1.2186180 :EIG00521: 1.2397407 1.2397770 1.2398109 1.2454130 1.2454408 :EIG00526: 1.2454696 1.2484263 1.2484491 1.2484700 1.2614940 :EIG00531: 1.2615096 1.2615480 1.2615491 1.2615930 1.2616082 :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376476 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 :EIG00566: 1.3436207 1.3436274 1.3513689 1.3514023 1.3514414 :EIG00571: 1.3559552 1.3559899 1.3560276 1.3747905 1.3748165 :EIG00576: 1.3748434 1.4031669 1.4031708 1.4032000 1.4032019 :EIG00581: 1.4032271 1.4032385 1.4033972 1.4034431 1.4034941 :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 :EIG00616: 1.4963844 1.4963984 1.4964060 1.5147519 1.5147718 :EIG00621: 1.5147974 1.5179064 1.5179325 1.5179510 1.5184173 :EIG00626: 1.5184424 1.5184496 1.5365714 1.5365771 1.5366201 :EIG00631: 1.5366258 1.5366738 1.5366821 1.5596839 1.5597097 :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 :EIG00666: 1.6484367 1.6484641 1.6502069 1.6502104 1.6502186 :EIG00671: 1.6703411 1.6703511 1.6703593 1.6726171 1.6726724 :EIG00676: 1.6726907 1.6727002 1.6727137 1.6727664 1.6894605 :EIG00681: 1.6998756 1.6998969 1.7093100 1.7093283 1.7093740 :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 :EIG00716: 1.8154775 1.8154912 1.8155113 1.8161040 1.8161476 :EIG00721: 1.8161836 1.8229705 1.8229991 1.8230234 1.8245379 :EIG00726: 1.8246468 1.8247525 1.8287494 1.8287700 1.8287926 :EIG00731: 1.8288100 1.8288206 1.8288436 1.8385566 1.8385697 :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 :EIG00766: 1.9244052 1.9244162 1.9244211 1.9323588 1.9323875 :EIG00771: 1.9324050 1.9341708 1.9341870 1.9355141 1.9355929 :EIG00776: 1.9356069 1.9356175 1.9356315 1.9357070 1.9548808 :EIG00781: 1.9549032 1.9549486 1.9549500 1.9549978 1.9550199 :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 :EIG00816: 2.0735491 2.0735710 2.0778366 2.0778443 2.0778555 :EIG00821: 2.0797683 2.0798229 2.0798658 2.0812044 2.0812446 :EIG00826: 2.0812859 2.0910643 2.0910779 2.0911242 2.0911319 :EIG00831: 2.0911782 2.0911935 2.1074457 2.1074579 2.1074742 :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 :EIG00866: 2.1817554 2.1817812 2.1919942 2.1920055 2.1920226 :EIG00871: 2.1920272 2.1920429 2.1920552 2.2029699 2.2029952 :EIG00876: 2.2030305 2.2053693 2.2054318 2.2054895 2.2203274 :EIG00881: 2.2203372 2.2203446 2.2334998 2.2335035 2.2335049 :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 :EIG00916: 2.3001176 2.3001679 2.3001722 2.3001734 2.3001795 :EIG00921: 2.3002413 2.3094622 2.3094724 2.3094850 2.3274057 :EIG00926: 2.3274816 2.3275567 2.3439081 2.3439979 2.3440880 :EIG00931: 2.3707874 2.3707933 2.3707999 2.3756440 2.3756799 :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 :EIG00966: 2.4238277 2.4312168 2.4313075 2.4313224 2.4313342 :EIG00971: 2.4313496 2.4314475 2.4375710 2.4376661 2.4376784 :EIG00976: 2.4376816 2.4376898 2.4377822 2.4382988 2.4383443 :EIG00981: 2.4383953 2.4694056 2.4694312 2.4694900 2.4694938 :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154550 -0.154550 2.00000000 :BAN00247: 247 -0.154520 -0.154520 2.00000000 :BAN00248: 248 -0.154491 -0.154491 2.00000000 :BAN00249: 249 -0.153861 -0.153861 2.00000000 :BAN00250: 250 -0.153800 -0.153800 2.00000000 :BAN00251: 251 -0.153736 -0.153736 2.00000000 :BAN00252: 252 -0.151693 -0.151693 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151633 -0.151633 2.00000000 :BAN00255: 255 -0.143226 -0.143226 2.00000000 :BAN00256: 256 -0.143225 -0.143225 2.00000000 :BAN00257: 257 0.263327 0.263327 0.00000000 :BAN00258: 258 0.335853 0.335853 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335921 0.335921 0.00000000 :BAN00261: 261 0.381414 0.381414 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00058 -0.00003 0.00015 0.00042 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00009 0.00000 -0.00010 0.00018 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ004: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00009 0.00000 -0.00009 0.00017 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ006: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ014: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ016: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ018: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00035 0.00000 0.00022 0.00013 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ020: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00035 0.00000 0.00022 0.00013 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00100 0.00022 0.00125 -0.00025 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ026: 0.00082 0.00021 -0.00142 0.00061 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00100 -0.00021 0.00125 -0.00025 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ028: 0.00082 -0.00021 -0.00142 0.00061 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ030: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ032: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00209 0.00052 0.00055 0.00154 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00209 0.00052 0.00055 0.00154 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00424 0.00000 0.00162 0.00261 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R :VZZ042: 0.00257 -0.00001 -0.00178 -0.00080 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00147 0.00000 0.00049 0.00098 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: 0.00076 0.00000 -0.00106 0.00030 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00147 0.00000 -0.00001 0.00148 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: 0.00076 0.00000 -0.00068 -0.00008 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00112 0.00000 0.00007 0.00105 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: 0.00045 0.00000 -0.00072 0.00027 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00024 -0.01367 -0.00038 0.00062 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: -0.00028 0.00370 -0.00035 0.00063 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00024 0.01374 -0.00038 0.00062 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: -0.00028 -0.00370 -0.00035 0.00063 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00032 0.00013 -0.00033 0.00066 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: -0.00033 -0.00006 -0.00033 0.00066 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00032 -0.00013 -0.00033 0.00066 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: -0.00033 0.00006 -0.00033 0.00066 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: -0.00033 0.00000 -0.00033 0.00066 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.210595533 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.065 -1.065 -0.003 0.000 :1S 001: 1S -75.535215520 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.417 -0.417 -0.003 0.000 :1S 002: 1S -75.535217546 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.003 -0.001 -0.003 0.000 :1S 003: 1S -75.535216862 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.010 -0.010 -0.003 0.000 :1S 004: 1S -75.535217179 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.003 -0.001 -0.003 0.000 :1S 005: 1S -75.535216856 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.010 -0.010 -0.003 0.000 :1S 006: 1S -75.535217178 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.015 0.015 -0.003 0.000 :1S 007: 1S -75.535217017 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.015 -0.015 -0.003 0.000 :1S 008: 1S -75.535217322 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.048 0.048 -0.003 0.000 :1S 009: 1S -75.535216890 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.040 -0.040 -0.003 0.000 :1S 010: 1S -75.535217296 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.048 0.048 -0.003 0.000 :1S 011: 1S -75.535216889 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.040 -0.040 -0.003 0.000 :1S 012: 1S -75.535217296 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.048 0.048 -0.003 0.000 :1S 013: 1S -75.535216890 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.040 -0.040 -0.003 0.000 :1S 014: 1S -75.535217296 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.048 0.048 -0.003 0.000 :1S 015: 1S -75.535216889 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.040 -0.040 -0.003 0.000 :1S 016: 1S -75.535217296 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.195 -0.021 -0.003 -0.194 :1S 017: 1S -75.535336257 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.194 -0.021 -0.003 0.193 :1S 018: 1S -75.534999370 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.004 0.000 -0.003 0.003 :1S 019: 1S -75.535243471 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.004 0.000 -0.003 -0.003 :1S 020: 1S -75.535190979 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.195 -0.021 -0.003 0.194 :1S 021: 1S -75.535336257 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.194 -0.021 -0.003 -0.193 :1S 022: 1S -75.534999370 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.004 0.000 -0.003 -0.003 :1S 023: 1S -75.535243471 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.004 0.000 -0.003 0.003 :1S 024: 1S -75.535190979 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.198 -0.021 -0.197 0.000 :1S 025: 1S -75.535336271 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.191 -0.021 0.190 0.000 :1S 026: 1S -75.534999362 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.192 -0.020 0.191 0.000 :1S 027: 1S -75.535336243 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.197 -0.021 -0.196 0.000 :1S 028: 1S -75.534999384 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.001 0.000 -0.001 0.000 :1S 029: 1S -75.535243473 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.006 0.000 -0.006 0.000 :1S 030: 1S -75.535190976 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.006 0.000 -0.006 0.000 :1S 031: 1S -75.535243469 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.001 0.000 -0.001 0.000 :1S 032: 1S -75.535190980 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 0.201 -0.027 -0.128 -0.153 :1S 033: 1S -201.646144532 Ry :2S 033: 2S -18.028714533 Ry :2PP033: 2P* -13.622333940 Ry :2P 033: 2P -13.497663861 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.233 -0.028 0.176 0.151 :1S 034: 1S -201.646007022 Ry :2S 034: 2S -18.028575305 Ry :2PP034: 2P* -13.622194890 Ry :2P 034: 2P -13.497524800 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.236 -0.027 0.178 -0.153 :1S 035: 1S -201.646144517 Ry :2S 035: 2S -18.028714518 Ry :2PP035: 2P* -13.622333926 Ry :2P 035: 2P -13.497663847 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.198 -0.028 -0.126 0.151 :1S 036: 1S -201.646007036 Ry :2S 036: 2S -18.028575319 Ry :2PP036: 2P* -13.622194904 Ry :2P 036: 2P -13.497524814 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.201 -0.027 -0.128 0.153 :1S 037: 1S -201.646144532 Ry :2S 037: 2S -18.028714533 Ry :2PP037: 2P* -13.622333940 Ry :2P 037: 2P -13.497663861 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.233 -0.028 0.176 -0.151 :1S 038: 1S -201.646007022 Ry :2S 038: 2S -18.028575305 Ry :2PP038: 2P* -13.622194890 Ry :2P 038: 2P -13.497524800 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.236 -0.027 0.178 0.153 :1S 039: 1S -201.646144517 Ry :2S 039: 2S -18.028714518 Ry :2PP039: 2P* -13.622333926 Ry :2P 039: 2P -13.497663847 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.198 -0.028 -0.126 -0.151 :1S 040: 1S -201.646007036 Ry :2S 040: 2S -18.028575319 Ry :2PP040: 2P* -13.622194904 Ry :2P 040: 2P -13.497524814 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 1.490 -1.490 0.025 0.000 :1S 041: 1S -201.646613210 Ry :2S 041: 2S -18.029214682 Ry :2PP041: 2P* -13.622830678 Ry :2P 041: 2P -13.498160797 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 1.510 -1.510 0.025 0.000 :1S 042: 1S -201.645539231 Ry :2S 042: 2S -18.028076820 Ry :2PP042: 2P* -13.621699734 Ry :2P 042: 2P -13.497029450 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.030 0.018 0.025 0.000 :1S 043: 1S -201.646097982 Ry :2S 043: 2S -18.028667457 Ry :2PP043: 2P* -13.622286919 Ry :2P 043: 2P -13.497616836 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.030 0.016 0.025 0.000 :1S 044: 1S -201.646053261 Ry :2S 044: 2S -18.028622068 Ry :2PP044: 2P* -13.622241598 Ry :2P 044: 2P -13.497571512 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.030 0.018 0.025 0.000 :1S 045: 1S -201.646097980 Ry :2S 045: 2S -18.028667456 Ry :2PP045: 2P* -13.622286918 Ry :2P 045: 2P -13.497616835 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.030 0.016 0.025 0.000 :1S 046: 1S -201.646053257 Ry :2S 046: 2S -18.028622064 Ry :2PP046: 2P* -13.622241595 Ry :2P 046: 2P -13.497571508 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.025 0.001 0.025 0.000 :1S 047: 1S -201.646100513 Ry :2S 047: 2S -18.028669957 Ry :2PP047: 2P* -13.622289422 Ry :2P 047: 2P -13.497619339 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.025 0.001 0.025 0.000 :1S 048: 1S -201.646050567 Ry :2S 048: 2S -18.028619459 Ry :2PP048: 2P* -13.622238981 Ry :2P 048: 2P -13.497568895 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.919 0.919 0.028 0.000 :1S 049: 1S -201.646074930 Ry :2S 049: 2S -18.028644005 Ry :2PP049: 2P* -13.622263508 Ry :2P 049: 2P -13.497593424 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.332 -0.331 0.024 0.000 :1S 050: 1S -201.646075919 Ry :2S 050: 2S -18.028645063 Ry :2PP050: 2P* -13.622264559 Ry :2P 050: 2P -13.497594475 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.921 0.921 0.022 0.000 :1S 051: 1S -201.646074934 Ry :2S 051: 2S -18.028644008 Ry :2PP051: 2P* -13.622263512 Ry :2P 051: 2P -13.497593427 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.332 -0.331 0.025 0.000 :1S 052: 1S -201.646075918 Ry :2S 052: 2S -18.028645061 Ry :2PP052: 2P* -13.622264557 Ry :2P 052: 2P -13.497594473 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.076 0.071 0.025 0.000 :1S 053: 1S -201.646075321 Ry :2S 053: 2S -18.028644487 Ry :2PP053: 2P* -13.622263980 Ry :2P 053: 2P -13.497593896 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.082 -0.078 0.025 0.000 :1S 054: 1S -201.646075582 Ry :2S 054: 2S -18.028644751 Ry :2PP054: 2P* -13.622264244 Ry :2P 054: 2P -13.497594160 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.075 0.071 0.024 0.000 :1S 055: 1S -201.646075321 Ry :2S 055: 2S -18.028644487 Ry :2PP055: 2P* -13.622263980 Ry :2P 055: 2P -13.497593896 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.082 -0.078 0.025 0.000 :1S 056: 1S -201.646075582 Ry :2S 056: 2S -18.028644751 Ry :2PP056: 2P* -13.622264244 Ry :2P 056: 2P -13.497594160 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.920 0.920 0.025 0.003 :1S 057: 1S -201.646074918 Ry :2S 057: 2S -18.028643994 Ry :2PP057: 2P* -13.622263497 Ry :2P 057: 2P -13.497593412 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.332 -0.331 0.025 0.000 :1S 058: 1S -201.646075918 Ry :2S 058: 2S -18.028645062 Ry :2PP058: 2P* -13.622264558 Ry :2P 058: 2P -13.497594473 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.075 0.071 0.025 0.000 :1S 059: 1S -201.646075323 Ry :2S 059: 2S -18.028644489 Ry :2PP059: 2P* -13.622263982 Ry :2P 059: 2P -13.497593898 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.082 -0.078 0.025 0.000 :1S 060: 1S -201.646075582 Ry :2S 060: 2S -18.028644751 Ry :2PP060: 2P* -13.622264244 Ry :2P 060: 2P -13.497594160 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.920 0.920 0.025 -0.003 :1S 061: 1S -201.646074918 Ry :2S 061: 2S -18.028643994 Ry :2PP061: 2P* -13.622263497 Ry :2P 061: 2P -13.497593412 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.332 -0.331 0.025 0.000 :1S 062: 1S -201.646075918 Ry :2S 062: 2S -18.028645062 Ry :2PP062: 2P* -13.622264558 Ry :2P 062: 2P -13.497594473 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.075 0.071 0.025 0.000 :1S 063: 1S -201.646075323 Ry :2S 063: 2S -18.028644489 Ry :2PP063: 2P* -13.622263982 Ry :2P 063: 2P -13.497593898 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.082 -0.078 0.025 0.000 :1S 064: 1S -201.646075582 Ry :2S 064: 2S -18.028644751 Ry :2PP064: 2P* -13.622264244 Ry :2P 064: 2P -13.497594160 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044218 0.000000 823.018046 873.062264 :RTO002: 2 50.044198 0.000000 823.018048 873.062247 :RTO003: 3 50.044192 0.000000 823.018049 873.062241 :RTO004: 4 50.044196 0.000000 823.018048 873.062245 :RTO005: 5 50.044192 0.000000 823.018049 873.062241 :RTO006: 6 50.044196 0.000000 823.018049 873.062245 :RTO007: 7 50.044195 0.000000 823.018049 873.062243 :RTO008: 8 50.044196 0.000000 823.018048 873.062244 :RTO009: 9 50.044193 0.000000 823.018049 873.062241 :RTO010: 10 50.044197 0.000000 823.018048 873.062245 :RTO011: 11 50.044193 0.000000 823.018049 873.062241 :RTO012: 12 50.044197 0.000000 823.018048 873.062245 :RTO013: 13 50.044193 0.000000 823.018049 873.062241 :RTO014: 14 50.044197 0.000000 823.018048 873.062245 :RTO015: 15 50.044193 0.000000 823.018049 873.062241 :RTO016: 16 50.044197 0.000000 823.018048 873.062245 :RTO017: 17 50.045338 0.000000 823.017981 873.063319 :RTO018: 18 50.046774 0.000000 823.017898 873.064672 :RTO019: 19 50.044435 0.000000 823.018035 873.062470 :RTO020: 20 50.043956 0.000000 823.018062 873.062019 :RTO021: 21 50.045338 0.000000 823.017981 873.063319 :RTO022: 22 50.046774 0.000000 823.017898 873.064673 :RTO023: 23 50.044435 0.000000 823.018034 873.062470 :RTO024: 24 50.043956 0.000000 823.018062 873.062019 :RTO025: 25 50.045338 0.000000 823.017981 873.063319 :RTO026: 26 50.046774 0.000000 823.017898 873.064672 :RTO027: 27 50.045338 0.000000 823.017981 873.063319 :RTO028: 28 50.046775 0.000000 823.017898 873.064673 :RTO029: 29 50.044435 0.000000 823.018035 873.062470 :RTO030: 30 50.043956 0.000000 823.018062 873.062019 :RTO031: 31 50.044435 0.000000 823.018035 873.062470 :RTO032: 32 50.043956 0.000000 823.018062 873.062019 :RTO033: 33 25.473590 0.000000 3536.577559 3562.051149 :RTO034: 34 25.473582 0.000000 3536.577579 3562.051161 :RTO035: 35 25.473590 0.000000 3536.577559 3562.051149 :RTO036: 36 25.473582 0.000000 3536.577579 3562.051161 :RTO037: 37 25.473590 0.000000 3536.577559 3562.051149 :RTO038: 38 25.473582 0.000000 3536.577579 3562.051161 :RTO039: 39 25.473590 0.000000 3536.577559 3562.051149 :RTO040: 40 25.473582 0.000000 3536.577579 3562.051161 :RTO041: 41 25.472845 0.000000 3536.577213 3562.050058 :RTO042: 42 25.474319 0.000000 3536.577915 3562.052235 :RTO043: 43 25.473590 0.000000 3536.577565 3562.051155 :RTO044: 44 25.473582 0.000000 3536.577573 3562.051154 :RTO045: 45 25.473590 0.000000 3536.577565 3562.051155 :RTO046: 46 25.473582 0.000000 3536.577573 3562.051155 :RTO047: 47 25.473581 0.000000 3536.577565 3562.051147 :RTO048: 48 25.473589 0.000000 3536.577572 3562.051160 :RTO049: 49 25.473588 0.000000 3536.577570 3562.051157 :RTO050: 50 25.473586 0.000000 3536.577569 3562.051155 :RTO051: 51 25.473588 0.000000 3536.577570 3562.051157 :RTO052: 52 25.473586 0.000000 3536.577569 3562.051155 :RTO053: 53 25.473585 0.000000 3536.577568 3562.051154 :RTO054: 54 25.473585 0.000000 3536.577569 3562.051154 :RTO055: 55 25.473585 0.000000 3536.577569 3562.051154 :RTO056: 56 25.473585 0.000000 3536.577569 3562.051154 :RTO057: 57 25.473588 0.000000 3536.577570 3562.051157 :RTO058: 58 25.473586 0.000000 3536.577569 3562.051155 :RTO059: 59 25.473585 0.000000 3536.577569 3562.051154 :RTO060: 60 25.473585 0.000000 3536.577569 3562.051154 :RTO061: 61 25.473588 0.000000 3536.577570 3562.051157 :RTO062: 62 25.473586 0.000000 3536.577569 3562.051155 :RTO063: 63 25.473585 0.000000 3536.577568 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640653 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640653 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003172 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003172 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 22 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.585D-08 0.762D-08 0.102D-07 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 3.214E-07 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.275E-08 % :INFO : Dynamic rescale 2.257E+01 1.000E-01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.378D-01 0.200D+00 0.286D+00 0.378D-01 :DIRM : MEMORY 1/8 RESCALE 22.57 RED 0.925 PRED 1.000 NEXT 0.350 COND 1.00E+00 :DIRP : |BROYD|= 1.076E-07 |PRATT|= 9.723E-09 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 1.522E-07 |PRATT|= 1.375E-08 ANGLE= 0.4 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003172 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36224642 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.534 0.533 0.025 0.000 partial forces :FOR002: 2.ATOM 0.988 0.988 0.026 0.000 partial forces :FOR003: 3.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR004: 4.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR005: 5.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR006: 6.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR007: 7.ATOM 0.046 -0.038 0.026 0.000 partial forces :FOR008: 8.ATOM 0.046 0.038 0.026 0.000 partial forces :FOR009: 9.ATOM 0.132 -0.130 0.025 -0.001 partial forces :FOR010: 10.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR011: 11.ATOM 0.133 -0.130 0.027 -0.001 partial forces :FOR012: 12.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR013: 13.ATOM 0.132 -0.130 0.025 0.001 partial forces :FOR014: 14.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR015: 15.ATOM 0.133 -0.130 0.027 0.001 partial forces :FOR016: 16.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR017: 17.ATOM 0.509 0.076 0.026 0.503 partial forces :FOR018: 18.ATOM 0.506 0.077 0.026 -0.499 partial forces :FOR019: 19.ATOM 0.027 -0.002 0.026 -0.006 partial forces :FOR020: 20.ATOM 0.027 -0.001 0.026 0.006 partial forces :FOR021: 21.ATOM 0.509 0.076 0.026 -0.503 partial forces :FOR022: 22.ATOM 0.506 0.077 0.026 0.499 partial forces :FOR023: 23.ATOM 0.027 -0.002 0.026 0.006 partial forces :FOR024: 24.ATOM 0.027 -0.001 0.026 -0.006 partial forces :FOR025: 25.ATOM 0.533 0.076 0.528 0.000 partial forces :FOR026: 26.ATOM 0.480 0.077 -0.474 0.000 partial forces :FOR027: 27.ATOM 0.483 0.076 -0.477 0.000 partial forces :FOR028: 28.ATOM 0.530 0.076 0.525 0.000 partial forces :FOR029: 29.ATOM 0.018 -0.002 0.018 0.000 partial forces :FOR030: 30.ATOM 0.031 -0.001 0.031 0.000 partial forces :FOR031: 31.ATOM 0.032 -0.002 0.032 0.000 partial forces :FOR032: 32.ATOM 0.019 -0.001 0.019 0.000 partial forces :FOR033: 33.ATOM 0.013 -0.002 -0.003 -0.012 partial forces :FOR034: 34.ATOM 0.023 -0.002 0.020 0.011 partial forces :FOR035: 35.ATOM 0.024 -0.002 0.021 -0.012 partial forces :FOR036: 36.ATOM 0.011 -0.002 -0.002 0.011 partial forces :FOR037: 37.ATOM 0.013 -0.002 -0.003 0.012 partial forces :FOR038: 38.ATOM 0.023 -0.002 0.020 -0.011 partial forces :FOR039: 39.ATOM 0.024 -0.002 0.021 0.012 partial forces :FOR040: 40.ATOM 0.011 -0.002 -0.002 -0.011 partial forces :FOR041: 41.ATOM 0.394 0.394 0.009 0.000 partial forces :FOR042: 42.ATOM 0.371 0.371 0.009 0.000 partial forces :FOR043: 43.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR044: 44.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR045: 45.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR046: 46.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR047: 47.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR048: 48.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR049: 49.ATOM 0.024 0.023 0.008 0.000 partial forces :FOR050: 50.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR051: 51.ATOM 0.026 0.024 0.010 0.000 partial forces :FOR052: 52.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR053: 53.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR054: 54.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR055: 55.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR056: 56.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR057: 57.ATOM 0.026 0.024 0.009 -0.001 partial forces :FOR058: 58.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR059: 59.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR060: 60.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR061: 61.ATOM 0.026 0.024 0.009 0.001 partial forces :FOR062: 62.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR063: 63.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR064: 64.ATOM 0.011 -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.533 0.025 0.000 partial forces :FCA002: 2.ATOM 0.988 0.026 0.000 partial forces :FCA003: 3.ATOM 0.000 0.026 0.000 partial forces :FCA004: 4.ATOM 0.026 0.026 0.000 partial forces :FCA005: 5.ATOM 0.000 0.026 0.000 partial forces :FCA006: 6.ATOM 0.026 0.026 0.000 partial forces :FCA007: 7.ATOM -0.038 0.026 0.000 partial forces :FCA008: 8.ATOM 0.038 0.026 0.000 partial forces :FCA009: 9.ATOM -0.130 0.025 -0.001 partial forces :FCA010: 10.ATOM 0.104 0.026 0.000 partial forces :FCA011: 11.ATOM -0.130 0.027 -0.001 partial forces :FCA012: 12.ATOM 0.104 0.025 0.000 partial forces :FCA013: 13.ATOM -0.130 0.025 0.001 partial forces :FCA014: 14.ATOM 0.104 0.026 0.000 partial forces :FCA015: 15.ATOM -0.130 0.027 0.001 partial forces :FCA016: 16.ATOM 0.104 0.025 0.000 partial forces :FCA017: 17.ATOM 0.076 0.026 0.503 partial forces :FCA018: 18.ATOM 0.077 0.026 -0.499 partial forces :FCA019: 19.ATOM -0.002 0.026 -0.006 partial forces :FCA020: 20.ATOM -0.001 0.026 0.006 partial forces :FCA021: 21.ATOM 0.076 0.026 -0.503 partial forces :FCA022: 22.ATOM 0.077 0.026 0.499 partial forces :FCA023: 23.ATOM -0.002 0.026 0.006 partial forces :FCA024: 24.ATOM -0.001 0.026 -0.006 partial forces :FCA025: 25.ATOM 0.076 0.528 0.000 partial forces :FCA026: 26.ATOM 0.077 -0.474 0.000 partial forces :FCA027: 27.ATOM 0.076 -0.477 0.000 partial forces :FCA028: 28.ATOM 0.076 0.525 0.000 partial forces :FCA029: 29.ATOM -0.002 0.018 0.000 partial forces :FCA030: 30.ATOM -0.001 0.031 0.000 partial forces :FCA031: 31.ATOM -0.002 0.032 0.000 partial forces :FCA032: 32.ATOM -0.001 0.019 0.000 partial forces :FCA033: 33.ATOM -0.002 -0.003 -0.012 partial forces :FCA034: 34.ATOM -0.002 0.020 0.011 partial forces :FCA035: 35.ATOM -0.002 0.021 -0.012 partial forces :FCA036: 36.ATOM -0.002 -0.002 0.011 partial forces :FCA037: 37.ATOM -0.002 -0.003 0.012 partial forces :FCA038: 38.ATOM -0.002 0.020 -0.011 partial forces :FCA039: 39.ATOM -0.002 0.021 0.012 partial forces :FCA040: 40.ATOM -0.002 -0.002 -0.011 partial forces :FCA041: 41.ATOM 0.394 0.009 0.000 partial forces :FCA042: 42.ATOM 0.371 0.009 0.000 partial forces :FCA043: 43.ATOM 0.002 0.009 0.000 partial forces :FCA044: 44.ATOM 0.001 0.009 0.000 partial forces :FCA045: 45.ATOM 0.002 0.009 0.000 partial forces :FCA046: 46.ATOM 0.001 0.009 0.000 partial forces :FCA047: 47.ATOM 0.000 0.009 0.000 partial forces :FCA048: 48.ATOM 0.000 0.009 0.000 partial forces :FCA049: 49.ATOM 0.023 0.008 0.000 partial forces :FCA050: 50.ATOM -0.026 0.009 0.000 partial forces :FCA051: 51.ATOM 0.024 0.010 0.000 partial forces :FCA052: 52.ATOM -0.026 0.009 0.000 partial forces :FCA053: 53.ATOM 0.005 0.009 0.000 partial forces :FCA054: 54.ATOM -0.006 0.009 0.000 partial forces :FCA055: 55.ATOM 0.005 0.009 0.000 partial forces :FCA056: 56.ATOM -0.006 0.009 0.000 partial forces :FCA057: 57.ATOM 0.024 0.009 -0.001 partial forces :FCA058: 58.ATOM -0.026 0.009 0.000 partial forces :FCA059: 59.ATOM 0.005 0.009 0.000 partial forces :FCA060: 60.ATOM -0.006 0.009 0.000 partial forces :FCA061: 61.ATOM 0.024 0.009 0.001 partial forces :FCA062: 62.ATOM -0.026 0.009 0.000 partial forces :FCA063: 63.ATOM 0.005 0.009 0.000 partial forces :FCA064: 64.ATOM -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.533000000 0.025000000 0.000000000 partial forces :FGL002: 2.ATOM 0.988000000 0.026000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL004: 4.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL005: 5.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL006: 6.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL007: 7.ATOM -0.038000000 0.026000000 0.000000000 partial forces :FGL008: 8.ATOM 0.038000000 0.026000000 0.000000000 partial forces :FGL009: 9.ATOM -0.130000000 0.025000000 -0.001000000 partial forces :FGL010: 10.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL011: 11.ATOM -0.130000000 0.027000000 -0.001000000 partial forces :FGL012: 12.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL013: 13.ATOM -0.130000000 0.025000000 0.001000000 partial forces :FGL014: 14.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL015: 15.ATOM -0.130000000 0.027000000 0.001000000 partial forces :FGL016: 16.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL017: 17.ATOM 0.076000000 0.026000000 0.503000000 partial forces :FGL018: 18.ATOM 0.077000000 0.026000000 -0.499000000 partial forces :FGL019: 19.ATOM -0.002000000 0.026000000 -0.006000000 partial forces :FGL020: 20.ATOM -0.001000000 0.026000000 0.006000000 partial forces :FGL021: 21.ATOM 0.076000000 0.026000000 -0.503000000 partial forces :FGL022: 22.ATOM 0.077000000 0.026000000 0.499000000 partial forces :FGL023: 23.ATOM -0.002000000 0.026000000 0.006000000 partial forces :FGL024: 24.ATOM -0.001000000 0.026000000 -0.006000000 partial forces :FGL025: 25.ATOM 0.076000000 0.528000000 0.000000000 partial forces :FGL026: 26.ATOM 0.077000000 -0.474000000 0.000000000 partial forces :FGL027: 27.ATOM 0.076000000 -0.477000000 0.000000000 partial forces :FGL028: 28.ATOM 0.076000000 0.525000000 0.000000000 partial forces :FGL029: 29.ATOM -0.002000000 0.018000000 0.000000000 partial forces :FGL030: 30.ATOM -0.001000000 0.031000000 0.000000000 partial forces :FGL031: 31.ATOM -0.002000000 0.032000000 0.000000000 partial forces :FGL032: 32.ATOM -0.001000000 0.019000000 0.000000000 partial forces :FGL033: 33.ATOM -0.002000000 -0.003000000 -0.012000000 partial forces :FGL034: 34.ATOM -0.002000000 0.020000000 0.011000000 partial forces :FGL035: 35.ATOM -0.002000000 0.021000000 -0.012000000 partial forces :FGL036: 36.ATOM -0.002000000 -0.002000000 0.011000000 partial forces :FGL037: 37.ATOM -0.002000000 -0.003000000 0.012000000 partial forces :FGL038: 38.ATOM -0.002000000 0.020000000 -0.011000000 partial forces :FGL039: 39.ATOM -0.002000000 0.021000000 0.012000000 partial forces :FGL040: 40.ATOM -0.002000000 -0.002000000 -0.011000000 partial forces :FGL041: 41.ATOM 0.394000000 0.009000000 0.000000000 partial forces :FGL042: 42.ATOM 0.371000000 0.009000000 0.000000000 partial forces :FGL043: 43.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL044: 44.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL045: 45.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL046: 46.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL047: 47.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL048: 48.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL049: 49.ATOM 0.023000000 0.008000000 0.000000000 partial forces :FGL050: 50.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL051: 51.ATOM 0.024000000 0.010000000 0.000000000 partial forces :FGL052: 52.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL053: 53.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL054: 54.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL055: 55.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL056: 56.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL057: 57.ATOM 0.024000000 0.009000000 -0.001000000 partial forces :FGL058: 58.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL059: 59.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL060: 60.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL061: 61.ATOM 0.024000000 0.009000000 0.001000000 partial forces :FGL062: 62.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL063: 63.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL064: 64.ATOM -0.006000000 0.009000000 0.000000000 partial forces --------- :ITE032: 32. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00053 *10**21 V / m**2 V20 TOT/SRF= 0.00034 -0.00001 V22 TOT/SRF= -0.00033 0.00002 V22M TOT/SRF= -0.00003 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00053 -0.00003 0.00000 -0.00053 0.00000 0.00000 -0.00003 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 0.00040 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0463 0.0000 0.0463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.6 :ETA001: ASYMM. ETA = 0.49537 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9632 0.0000 -0.9632 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 43.9 :ETA002: ASYMM. ETA = 0.01221 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16082E+00 :EFG003: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0186 0.0000 -0.0186 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.05917 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.3 :ETA004: ASYMM. ETA = 0.01798 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00017 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0450 0.0000 0.0450 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 2.6 :ETA005: ASYMM. ETA = 0.00452 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0030 -0.0030 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.2 :ETA006: ASYMM. ETA = 0.00987 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0312 0.0000 0.0312 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 1.8 :ETA007: ASYMM. ETA = 0.00852 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0008 0.0000 0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00530 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 -0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4246 -0.7498 0.8861 0.1526 1.0000 0.2894 1.0000 -0.4709 :ANG009: ANGLE WITH OLD X-AXIS = 40.8 :ETA009: ASYMM. ETA = 0.95591 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 0.0879 -0.9350 1.0000 0.0079 -0.0805 -0.0895 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.0 :ETA010: ASYMM. ETA = 0.26041 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 -0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 0.7502 -0.8864 -0.1528 1.0000 0.2891 1.0000 0.4712 :ANG011: ANGLE WITH OLD X-AXIS = 40.8 :ETA011: ASYMM. ETA = 0.95740 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 0.0879 0.9351 1.0000 -0.0080 -0.0805 0.0896 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 43.0 :ETA012: ASYMM. ETA = 0.26163 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16082E+00 :EFG013: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4246 -0.7498 0.8861 -0.1526 1.0000 -0.2894 1.0000 0.4709 :ANG013: ANGLE WITH OLD X-AXIS = 40.8 :ETA013: ASYMM. ETA = 0.95591 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16082E+00 :EFG014: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0879 -0.9350 1.0000 -0.0079 0.0805 0.0895 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 43.0 :ETA014: ASYMM. ETA = 0.26041 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16082E+00 :EFG015: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 0.7502 -0.8864 0.1528 1.0000 -0.2891 1.0000 -0.4712 :ANG015: ANGLE WITH OLD X-AXIS = 40.8 :ETA015: ASYMM. ETA = 0.95740 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16082E+00 :EFG016: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 -0.0879 0.9351 1.0000 0.0080 0.0805 -0.0896 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 43.0 :ETA016: ASYMM. ETA = 0.26163 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16067E+00 :EFG017: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.1034 0.0001 -0.0001 0.0000 1.0000 -0.1034 1.0000 0.0000 :ANG017: ANGLE WITH OLD X-AXIS = 5.9 :ETA017: ASYMM. ETA = 0.30616 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16098E+00 :EFG018: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1270 -0.0001 0.0001 0.0000 1.0000 0.1270 1.0000 0.0000 :ANG018: ANGLE WITH OLD X-AXIS = 7.2 :ETA018: ASYMM. ETA = 0.38997 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16079E+00 :EFG019: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00026 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 -0.0007 0.0000 1.0000 0.0000 0.0007 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.36543 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16086E+00 :EFG020: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0056 0.0000 0.0000 0.0000 1.0000 0.0056 1.0000 0.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.3 :ETA020: ASYMM. ETA = 0.10061 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16067E+00 :EFG021: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 -0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 -0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1034 0.0001 -0.0001 0.0000 1.0000 0.1034 1.0000 0.0000 :ANG021: ANGLE WITH OLD X-AXIS = 5.9 :ETA021: ASYMM. ETA = 0.30616 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16098E+00 :EFG022: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 -0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 -0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 0.1270 -0.0001 0.0001 0.0000 1.0000 -0.1270 1.0000 0.0000 :ANG022: ANGLE WITH OLD X-AXIS = 7.2 :ETA022: ASYMM. ETA = 0.38997 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16079E+00 :EFG023: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 0.0000 0.0000 1.0000 -0.0007 1.0000 0.0000 :ANG023: ANGLE WITH OLD X-AXIS = 0.0 :ETA023: ASYMM. ETA = 0.36543 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16086E+00 :EFG024: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 0.0000 0.0000 1.0000 -0.0056 1.0000 0.0000 :ANG024: ANGLE WITH OLD X-AXIS = 0.3 :ETA024: ASYMM. ETA = 0.10061 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16067E+00 :EFG025: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00029 0.00000 -0.00113 0.00000 0.00000 0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.1143 0.0000 -0.1143 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG025: ANGLE WITH OLD X-AXIS = 6.5 :ETA025: ASYMM. ETA = 0.54585 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16098E+00 :EFG026: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00029 0.00000 0.00094 0.00000 0.00000 0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG026: ANGLE WITH OLD X-AXIS = 6.5 :ETA026: ASYMM. ETA = 0.16020 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16067E+00 :EFG027: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 -0.00029 0.00000 -0.00113 0.00000 0.00000 -0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG027: ANGLE WITH OLD X-AXIS = 6.5 :ETA027: ASYMM. ETA = 0.54639 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16098E+00 :EFG028: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 -0.00029 0.00000 0.00094 0.00000 0.00000 -0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 0.1138 0.0000 -0.1138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG028: ANGLE WITH OLD X-AXIS = 6.5 :ETA028: ASYMM. ETA = 0.16052 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16079E+00 :EFG029: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0013 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG029: ANGLE WITH OLD X-AXIS = 0.1 :ETA029: ASYMM. ETA = 0.43164 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16086E+00 :EFG030: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG030: ANGLE WITH OLD X-AXIS = 0.1 :ETA030: ASYMM. ETA = 0.68675 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16079E+00 :EFG031: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG031: ANGLE WITH OLD X-AXIS = 0.1 :ETA031: ASYMM. ETA = 0.43172 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16086E+00 :EFG032: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0012 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG032: ANGLE WITH OLD X-AXIS = 0.1 :ETA032: ASYMM. ETA = 0.68631 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24795E+00 :EFG033: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 0.00053 0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1680 0.1149 -0.1516 0.8190 1.0000 -0.0438 1.0000 -0.8383 :ANG033: ANGLE WITH OLD X-AXIS = 11.5 :ETA033: ASYMM. ETA = 0.23507 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24810E+00 :EFG034: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 0.00053 0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 0.4106 0.3391 1.0000 -0.7336 -0.1618 0.8184 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 24.7 :ETA034: ASYMM. ETA = 0.07677 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24795E+00 :EFG035: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 -0.00053 0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1679 -0.1151 0.1517 -0.8190 1.0000 -0.0437 1.0000 0.8383 :ANG035: ANGLE WITH OLD X-AXIS = 11.5 :ETA035: ASYMM. ETA = 0.23515 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24810E+00 :EFG036: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 -0.00053 0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 0.4091 -0.3382 1.0000 0.7340 -0.1609 -0.8185 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 24.6 :ETA036: ASYMM. ETA = 0.07676 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24795E+00 :EFG037: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 0.00053 -0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 -0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1680 0.1149 -0.1516 -0.8190 1.0000 0.0438 1.0000 0.8383 :ANG037: ANGLE WITH OLD X-AXIS = 11.5 :ETA037: ASYMM. ETA = 0.23507 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24810E+00 :EFG038: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 0.00053 -0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 -0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 -0.4106 0.3391 1.0000 0.7336 0.1618 -0.8184 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 24.7 :ETA038: ASYMM. ETA = 0.07677 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24795E+00 :EFG039: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 -0.00053 -0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 -0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1679 -0.1151 0.1517 0.8190 1.0000 0.0437 1.0000 -0.8383 :ANG039: ANGLE WITH OLD X-AXIS = 11.5 :ETA039: ASYMM. ETA = 0.23515 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24810E+00 :EFG040: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 -0.00053 -0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 -0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 -0.4091 -0.3382 1.0000 -0.7340 0.1609 0.8185 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 24.6 :ETA040: ASYMM. ETA = 0.07676 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24722E+00 :EFG041: EFG = -0.00288 *10**21 V / m**2 V20 TOT/SRF= 0.00167 -0.00051 V22 TOT/SRF= -0.00191 0.00088 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00288 0.00000 0.00000 -0.00288 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 0.00094 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 0.00193 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG041: ANGLE WITH OLD X-AXIS = 0.0 :ETA041: ASYMM. ETA = 0.34279 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24883E+00 :EFG042: EFG = 0.00124 *10**21 V / m**2 V20 TOT/SRF= -0.00011 0.00050 V22 TOT/SRF= 0.00117 -0.00086 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00124 -0.00001 0.00000 0.00124 0.00000 0.00000 -0.00001 -0.00111 0.00000 0.00000 -0.00111 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0024 0.0000 -0.0024 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG042: ANGLE WITH OLD X-AXIS = 0.1 :ETA042: ASYMM. ETA = 0.78606 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24800E+00 :EFG043: EFG = -0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00085 0.00000 V22 TOT/SRF= -0.00100 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 0.00098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG043: ANGLE WITH OLD X-AXIS = 0.0 :ETA043: ASYMM. ETA = 0.31213 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24805E+00 :EFG044: EFG = -0.00108 *10**21 V / m**2 V20 TOT/SRF= 0.00026 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 -0.00108 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG044: ANGLE WITH OLD X-AXIS = 0.0 :ETA044: ASYMM. ETA = 0.44978 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24800E+00 :EFG045: EFG = 0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00129 0.00001 V22 TOT/SRF= -0.00074 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG045: ANGLE WITH OLD X-AXIS = 0.0 :ETA045: ASYMM. ETA = 0.99517 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24805E+00 :EFG046: EFG = 0.00078 *10**21 V / m**2 V20 TOT/SRF= -0.00008 -0.00002 V22 TOT/SRF= 0.00073 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG046: ANGLE WITH OLD X-AXIS = 0.0 :ETA046: ASYMM. ETA = 0.75155 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24800E+00 :EFG047: EFG = -0.00113 *10**21 V / m**2 V20 TOT/SRF= 0.00091 0.00000 V22 TOT/SRF= -0.00060 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 0.00106 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG047: ANGLE WITH OLD X-AXIS = 0.0 :ETA047: ASYMM. ETA = 0.86806 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24805E+00 :EFG048: EFG = -0.00072 *10**21 V / m**2 V20 TOT/SRF= 0.00022 -0.00001 V22 TOT/SRF= 0.00060 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00047 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 -0.00072 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG048: ANGLE WITH OLD X-AXIS = 0.0 :ETA048: ASYMM. ETA = 0.29109 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24803E+00 :EFG049: EFG = -0.01445 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= -0.01414 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 -0.01414 0.00000 -0.01445 0.00000 0.00000 -0.01414 -0.00038 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 0.9948 1.0000 0.0000 1.0000 -0.9948 0.0000 0.0000 0.0000 1.0000 :ANG049: ANGLE WITH OLD X-AXIS = 45.2 :ETA049: ASYMM. ETA = 0.91447 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24803E+00 :EFG050: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00377 0.00000 -0.00408 0.00000 0.00000 0.00377 -0.00035 0.00000 0.00000 0.00346 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG -0.9915 1.0000 0.0000 1.0000 0.9915 0.0000 0.0000 0.0000 1.0000 :ANG050: ANGLE WITH OLD X-AXIS = 134.8 :ETA050: ASYMM. ETA = 0.69170 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24803E+00 :EFG051: EFG = -0.01452 *10**21 V / m**2 V20 TOT/SRF= 0.00053 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= 0.01421 0.00041 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.01421 0.00000 -0.01452 0.00000 0.00000 0.01421 -0.00038 0.00000 0.00000 0.01391 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG -0.9948 1.0000 0.0000 1.0000 0.9948 0.0000 0.0000 0.0000 1.0000 :ANG051: ANGLE WITH OLD X-AXIS = 134.9 :ETA051: ASYMM. ETA = 0.91509 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24803E+00 :EFG052: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00377 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00377 0.00000 -0.00408 0.00000 0.00000 -0.00377 -0.00035 0.00000 0.00000 0.00345 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 0.9915 1.0000 0.0000 1.0000 -0.9915 0.0000 0.0000 0.0000 1.0000 :ANG052: ANGLE WITH OLD X-AXIS = 45.2 :ETA052: ASYMM. ETA = 0.69158 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24803E+00 :EFG053: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00014 0.00000 -0.00046 0.00000 0.00000 0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG -0.9600 1.0000 0.0000 1.0000 0.9600 0.0000 0.0000 0.0000 1.0000 :ANG053: ANGLE WITH OLD X-AXIS = 133.8 :ETA053: ASYMM. ETA = 0.41504 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24803E+00 :EFG054: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 -0.00006 0.00000 -0.00039 0.00000 0.00000 -0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9858 0.0000 0.9858 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG054: ANGLE WITH OLD X-AXIS = 44.6 :ETA054: ASYMM. ETA = 0.19670 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24803E+00 :EFG055: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= -0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 -0.00014 0.00000 -0.00046 0.00000 0.00000 -0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 0.9601 1.0000 0.0000 1.0000 -0.9601 0.0000 0.0000 0.0000 1.0000 :ANG055: ANGLE WITH OLD X-AXIS = 46.2 :ETA055: ASYMM. ETA = 0.41566 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24803E+00 :EFG056: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00006 0.00000 -0.00039 0.00000 0.00000 0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 0.9857 0.0000 -0.9857 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG056: ANGLE WITH OLD X-AXIS = 44.6 :ETA056: ASYMM. ETA = 0.19662 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24803E+00 :EFG057: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.01416 -0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 -0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 -0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG -0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 0.9711 0.0000 :ANG057: ANGLE WITH OLD X-AXIS = 134.2 :ETA057: ASYMM. ETA = 0.94943 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24803E+00 :EFG058: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00377 0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG 0.8858 1.0000 0.0000 0.0001 -0.0002 1.0000 1.0000 -0.8858 -0.0001 :ANG058: ANGLE WITH OLD X-AXIS = 48.5 :ETA058: ASYMM. ETA = 0.82310 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24803E+00 :EFG059: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 -0.1369 0.0043 :ANG059: ANGLE WITH OLD X-AXIS = 82.2 :ETA059: ASYMM. ETA = 0.01450 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24803E+00 :EFG060: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 -0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 -0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0653 0.0054 -0.0054 0.0000 1.0000 0.0653 1.0000 0.0004 :ANG060: ANGLE WITH OLD X-AXIS = 3.8 :ETA060: ASYMM. ETA = 0.01213 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24803E+00 :EFG061: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.01416 0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG 0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 -0.9711 0.0000 :ANG061: ANGLE WITH OLD X-AXIS = 45.8 :ETA061: ASYMM. ETA = 0.94943 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24803E+00 :EFG062: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00377 -0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 -0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 -0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG -0.8858 1.0000 0.0000 -0.0001 -0.0002 1.0000 1.0000 0.8858 0.0001 :ANG062: ANGLE WITH OLD X-AXIS = 131.5 :ETA062: ASYMM. ETA = 0.82310 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24803E+00 :EFG063: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 -0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 -0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG -0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 0.1369 -0.0043 :ANG063: ANGLE WITH OLD X-AXIS = 97.8 :ETA063: ASYMM. ETA = 0.01450 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24803E+00 :EFG064: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0653 0.0054 -0.0054 0.0000 1.0000 -0.0653 1.0000 -0.0004 :ANG064: ANGLE WITH OLD X-AXIS = 3.8 :ETA064: ASYMM. ETA = 0.01213 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.598 1.598 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.406 1.406 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.029 0.000 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.060 -0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.060 0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.180 -0.178 0.028 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.181 -0.178 0.030 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.180 -0.178 0.028 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.181 -0.178 0.030 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.704 0.097 0.029 0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.700 0.098 0.029 -0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.030 -0.002 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.030 -0.001 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.704 0.097 0.029 -0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.700 0.098 0.029 0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.030 -0.002 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.030 -0.001 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.732 0.097 0.725 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.671 0.098 -0.664 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.675 0.096 -0.668 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.727 0.097 0.721 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.020 -0.002 0.019 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.037 -0.001 0.037 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.038 -0.002 0.038 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.020 -0.001 0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 0.190 0.025 0.125 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.211 0.026 -0.156 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.212 0.025 -0.157 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.189 0.026 0.124 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.190 0.025 0.125 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.211 0.026 -0.156 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.212 0.025 -0.157 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.189 0.026 0.124 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 1.884 1.884 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 1.881 1.881 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.896 -0.896 -0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.305 0.305 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.897 -0.897 -0.012 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.068 -0.066 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.897 -0.896 -0.016 -0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.897 -0.896 -0.016 0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.074 0.072 -0.016 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214006E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214006E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212727E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212727E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212611E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212611E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212551E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212551E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212581E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212581E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212581E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212581E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212581E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212581E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212858E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212858E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212581E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212581E-04 :DEN : DENSITY INTEGRAL = -17782.19947450 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 :EIG00011: -3.7371422 -3.7371418 -3.7371369 -3.7371364 -3.7371357 :EIG00016: -3.7371338 -3.7371317 -3.7371309 -3.7371289 -3.7371288 :EIG00021: -3.7371272 -3.7371271 -3.7371201 -3.7371196 -3.7371039 :EIG00026: -3.7371006 -3.7371001 -3.7370942 -3.7369711 -3.7369633 :EIG00031: -3.7369628 -3.7369554 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0.9274692 0.9396275 :EIG00426: 0.9396394 0.9396506 0.9530221 0.9530630 0.9531078 :EIG00431: 0.9582221 1.0124866 1.0198867 1.0199158 1.0199321 :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 :EIG00466: 1.0701420 1.0701599 1.0701621 1.0803983 1.0804709 :EIG00471: 1.0805401 1.0931006 1.0931031 1.0931091 1.0951185 :EIG00476: 1.0999072 1.0999099 1.0999130 1.1062906 1.1062967 :EIG00481: 1.1063024 1.1287276 1.1287492 1.1287689 1.1318573 :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 :EIG00516: 1.2182400 1.2182515 1.2185931 1.2186038 1.2186180 :EIG00521: 1.2397407 1.2397770 1.2398109 1.2454130 1.2454408 :EIG00526: 1.2454696 1.2484263 1.2484491 1.2484700 1.2614940 :EIG00531: 1.2615096 1.2615480 1.2615491 1.2615930 1.2616082 :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376476 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 :EIG00566: 1.3436207 1.3436274 1.3513689 1.3514023 1.3514414 :EIG00571: 1.3559552 1.3559899 1.3560276 1.3747905 1.3748165 :EIG00576: 1.3748434 1.4031669 1.4031708 1.4032000 1.4032019 :EIG00581: 1.4032271 1.4032385 1.4033972 1.4034431 1.4034941 :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 :EIG00616: 1.4963844 1.4963984 1.4964060 1.5147519 1.5147718 :EIG00621: 1.5147974 1.5179064 1.5179325 1.5179510 1.5184173 :EIG00626: 1.5184424 1.5184496 1.5365714 1.5365771 1.5366201 :EIG00631: 1.5366258 1.5366738 1.5366821 1.5596839 1.5597097 :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 :EIG00666: 1.6484367 1.6484641 1.6502069 1.6502104 1.6502186 :EIG00671: 1.6703411 1.6703511 1.6703593 1.6726171 1.6726724 :EIG00676: 1.6726907 1.6727002 1.6727137 1.6727664 1.6894605 :EIG00681: 1.6998756 1.6998969 1.7093100 1.7093283 1.7093740 :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 :EIG00716: 1.8154775 1.8154912 1.8155113 1.8161040 1.8161476 :EIG00721: 1.8161836 1.8229705 1.8229991 1.8230234 1.8245379 :EIG00726: 1.8246468 1.8247525 1.8287494 1.8287700 1.8287926 :EIG00731: 1.8288100 1.8288206 1.8288436 1.8385566 1.8385697 :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 :EIG00766: 1.9244052 1.9244162 1.9244211 1.9323588 1.9323875 :EIG00771: 1.9324050 1.9341708 1.9341870 1.9355141 1.9355929 :EIG00776: 1.9356069 1.9356175 1.9356315 1.9357070 1.9548808 :EIG00781: 1.9549032 1.9549486 1.9549500 1.9549978 1.9550199 :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 :EIG00816: 2.0735491 2.0735710 2.0778366 2.0778443 2.0778555 :EIG00821: 2.0797683 2.0798229 2.0798658 2.0812044 2.0812446 :EIG00826: 2.0812859 2.0910643 2.0910779 2.0911242 2.0911319 :EIG00831: 2.0911782 2.0911935 2.1074457 2.1074579 2.1074742 :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 :EIG00866: 2.1817554 2.1817812 2.1919942 2.1920055 2.1920226 :EIG00871: 2.1920272 2.1920429 2.1920552 2.2029699 2.2029952 :EIG00876: 2.2030305 2.2053693 2.2054318 2.2054895 2.2203274 :EIG00881: 2.2203372 2.2203446 2.2334998 2.2335035 2.2335049 :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 :EIG00916: 2.3001176 2.3001679 2.3001722 2.3001734 2.3001795 :EIG00921: 2.3002413 2.3094622 2.3094724 2.3094850 2.3274057 :EIG00926: 2.3274816 2.3275567 2.3439081 2.3439979 2.3440880 :EIG00931: 2.3707874 2.3707933 2.3707999 2.3756440 2.3756799 :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 :EIG00966: 2.4238277 2.4312168 2.4313075 2.4313224 2.4313342 :EIG00971: 2.4313496 2.4314475 2.4375710 2.4376661 2.4376784 :EIG00976: 2.4376816 2.4376898 2.4377822 2.4382988 2.4383443 :EIG00981: 2.4383953 2.4694056 2.4694312 2.4694900 2.4694938 :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154550 -0.154550 2.00000000 :BAN00247: 247 -0.154520 -0.154520 2.00000000 :BAN00248: 248 -0.154491 -0.154491 2.00000000 :BAN00249: 249 -0.153861 -0.153861 2.00000000 :BAN00250: 250 -0.153800 -0.153800 2.00000000 :BAN00251: 251 -0.153736 -0.153736 2.00000000 :BAN00252: 252 -0.151693 -0.151693 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151633 -0.151633 2.00000000 :BAN00255: 255 -0.143226 -0.143226 2.00000000 :BAN00256: 256 -0.143225 -0.143225 2.00000000 :BAN00257: 257 0.263327 0.263327 0.00000000 :BAN00258: 258 0.335853 0.335853 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335921 0.335921 0.00000000 :BAN00261: 261 0.381414 0.381414 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00058 -0.00003 0.00015 0.00042 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00009 0.00000 -0.00010 0.00018 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ004: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00009 0.00000 -0.00009 0.00017 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ006: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ014: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ016: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ018: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00035 0.00000 0.00022 0.00013 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ020: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00035 0.00000 0.00022 0.00013 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00100 0.00022 0.00125 -0.00025 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ026: 0.00082 0.00021 -0.00142 0.00061 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00100 -0.00021 0.00125 -0.00025 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ028: 0.00082 -0.00021 -0.00142 0.00061 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ030: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ032: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00209 0.00052 0.00055 0.00154 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00209 0.00052 0.00055 0.00154 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00424 0.00000 0.00162 0.00262 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R :VZZ042: 0.00257 -0.00001 -0.00178 -0.00080 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00147 0.00000 0.00049 0.00098 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: 0.00076 0.00000 -0.00106 0.00030 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00147 0.00000 -0.00001 0.00148 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: 0.00076 0.00000 -0.00068 -0.00008 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00112 0.00000 0.00007 0.00105 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: 0.00045 0.00000 -0.00072 0.00027 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00024 -0.01367 -0.00038 0.00062 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: -0.00028 0.00370 -0.00035 0.00063 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00024 0.01374 -0.00038 0.00062 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: -0.00028 -0.00370 -0.00035 0.00063 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00032 0.00013 -0.00033 0.00066 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: -0.00033 -0.00006 -0.00033 0.00066 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00032 -0.00013 -0.00033 0.00066 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: -0.00033 0.00006 -0.00033 0.00066 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: -0.00033 0.00000 -0.00033 0.00066 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.210595671 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.065 -1.065 -0.003 0.000 :1S 001: 1S -75.535215524 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.417 -0.417 -0.003 0.000 :1S 002: 1S -75.535217550 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.003 -0.001 -0.003 0.000 :1S 003: 1S -75.535216866 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.010 -0.010 -0.003 0.000 :1S 004: 1S -75.535217184 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.003 -0.001 -0.003 0.000 :1S 005: 1S -75.535216861 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.010 -0.010 -0.003 0.000 :1S 006: 1S -75.535217183 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.015 0.015 -0.003 0.000 :1S 007: 1S -75.535217022 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.015 -0.015 -0.003 0.000 :1S 008: 1S -75.535217327 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.048 0.048 -0.003 0.000 :1S 009: 1S -75.535216894 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.040 -0.040 -0.003 0.000 :1S 010: 1S -75.535217301 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.048 0.048 -0.003 0.000 :1S 011: 1S -75.535216894 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.040 -0.040 -0.003 0.000 :1S 012: 1S -75.535217300 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.048 0.048 -0.003 0.000 :1S 013: 1S -75.535216894 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.040 -0.040 -0.003 0.000 :1S 014: 1S -75.535217301 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.048 0.048 -0.003 0.000 :1S 015: 1S -75.535216894 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.040 -0.040 -0.003 0.000 :1S 016: 1S -75.535217300 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.195 -0.021 -0.003 -0.194 :1S 017: 1S -75.535336272 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.194 -0.021 -0.003 0.193 :1S 018: 1S -75.534999343 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.004 0.000 -0.003 0.003 :1S 019: 1S -75.535243483 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.004 0.000 -0.003 -0.003 :1S 020: 1S -75.535190978 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.195 -0.021 -0.003 0.194 :1S 021: 1S -75.535336272 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.194 -0.021 -0.003 -0.193 :1S 022: 1S -75.534999343 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.004 0.000 -0.003 -0.003 :1S 023: 1S -75.535243483 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.004 0.000 -0.003 0.003 :1S 024: 1S -75.535190978 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.198 -0.021 -0.197 0.000 :1S 025: 1S -75.535336287 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.191 -0.021 0.190 0.000 :1S 026: 1S -75.534999334 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.192 -0.020 0.191 0.000 :1S 027: 1S -75.535336258 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.197 -0.021 -0.196 0.000 :1S 028: 1S -75.534999356 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.001 0.000 -0.001 0.000 :1S 029: 1S -75.535243485 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.006 0.000 -0.006 0.000 :1S 030: 1S -75.535190975 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.006 0.000 -0.006 0.000 :1S 031: 1S -75.535243481 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.001 0.000 -0.001 0.000 :1S 032: 1S -75.535190979 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 0.201 -0.027 -0.128 -0.153 :1S 033: 1S -201.646144545 Ry :2S 033: 2S -18.028714543 Ry :2PP033: 2P* -13.622333951 Ry :2P 033: 2P -13.497663871 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.233 -0.028 0.176 0.151 :1S 034: 1S -201.646007015 Ry :2S 034: 2S -18.028575298 Ry :2PP034: 2P* -13.622194883 Ry :2P 034: 2P -13.497524793 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.236 -0.027 0.178 -0.153 :1S 035: 1S -201.646144530 Ry :2S 035: 2S -18.028714528 Ry :2PP035: 2P* -13.622333936 Ry :2P 035: 2P -13.497663857 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.198 -0.028 -0.126 0.151 :1S 036: 1S -201.646007029 Ry :2S 036: 2S -18.028575312 Ry :2PP036: 2P* -13.622194897 Ry :2P 036: 2P -13.497524807 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.201 -0.027 -0.128 0.153 :1S 037: 1S -201.646144545 Ry :2S 037: 2S -18.028714543 Ry :2PP037: 2P* -13.622333951 Ry :2P 037: 2P -13.497663871 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.233 -0.028 0.176 -0.151 :1S 038: 1S -201.646007015 Ry :2S 038: 2S -18.028575298 Ry :2PP038: 2P* -13.622194883 Ry :2P 038: 2P -13.497524793 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.236 -0.027 0.178 0.153 :1S 039: 1S -201.646144530 Ry :2S 039: 2S -18.028714528 Ry :2PP039: 2P* -13.622333936 Ry :2P 039: 2P -13.497663857 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.198 -0.028 -0.126 -0.151 :1S 040: 1S -201.646007029 Ry :2S 040: 2S -18.028575312 Ry :2PP040: 2P* -13.622194897 Ry :2P 040: 2P -13.497524807 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 1.490 -1.490 0.025 0.000 :1S 041: 1S -201.646613227 Ry :2S 041: 2S -18.029214696 Ry :2PP041: 2P* -13.622830691 Ry :2P 041: 2P -13.498160811 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 1.510 -1.510 0.025 0.000 :1S 042: 1S -201.645539216 Ry :2S 042: 2S -18.028076807 Ry :2PP042: 2P* -13.621699720 Ry :2P 042: 2P -13.497029437 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.030 0.018 0.025 0.000 :1S 043: 1S -201.646097994 Ry :2S 043: 2S -18.028667467 Ry :2PP043: 2P* -13.622286929 Ry :2P 043: 2P -13.497616847 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.030 0.016 0.025 0.000 :1S 044: 1S -201.646053254 Ry :2S 044: 2S -18.028622060 Ry :2PP044: 2P* -13.622241591 Ry :2P 044: 2P -13.497571504 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.030 0.018 0.025 0.000 :1S 045: 1S -201.646097993 Ry :2S 045: 2S -18.028667466 Ry :2PP045: 2P* -13.622286928 Ry :2P 045: 2P -13.497616845 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.030 0.016 0.025 0.000 :1S 046: 1S -201.646053250 Ry :2S 046: 2S -18.028622056 Ry :2PP046: 2P* -13.622241587 Ry :2P 046: 2P -13.497571500 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.025 0.001 0.025 0.000 :1S 047: 1S -201.646100522 Ry :2S 047: 2S -18.028669965 Ry :2PP047: 2P* -13.622289429 Ry :2P 047: 2P -13.497619347 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.025 0.001 0.025 0.000 :1S 048: 1S -201.646050566 Ry :2S 048: 2S -18.028619456 Ry :2PP048: 2P* -13.622238979 Ry :2P 048: 2P -13.497568893 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.919 0.919 0.028 0.000 :1S 049: 1S -201.646074932 Ry :2S 049: 2S -18.028644006 Ry :2PP049: 2P* -13.622263509 Ry :2P 049: 2P -13.497593424 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.332 -0.331 0.024 0.000 :1S 050: 1S -201.646075922 Ry :2S 050: 2S -18.028645064 Ry :2PP050: 2P* -13.622264560 Ry :2P 050: 2P -13.497594476 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.921 0.921 0.022 0.000 :1S 051: 1S -201.646074936 Ry :2S 051: 2S -18.028644009 Ry :2PP051: 2P* -13.622263513 Ry :2P 051: 2P -13.497593428 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.332 -0.331 0.025 0.000 :1S 052: 1S -201.646075920 Ry :2S 052: 2S -18.028645062 Ry :2PP052: 2P* -13.622264558 Ry :2P 052: 2P -13.497594474 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.076 0.071 0.025 0.000 :1S 053: 1S -201.646075325 Ry :2S 053: 2S -18.028644489 Ry :2PP053: 2P* -13.622263982 Ry :2P 053: 2P -13.497593898 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.082 -0.078 0.025 0.000 :1S 054: 1S -201.646075586 Ry :2S 054: 2S -18.028644753 Ry :2PP054: 2P* -13.622264246 Ry :2P 054: 2P -13.497594162 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.075 0.071 0.024 0.000 :1S 055: 1S -201.646075325 Ry :2S 055: 2S -18.028644489 Ry :2PP055: 2P* -13.622263983 Ry :2P 055: 2P -13.497593898 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.082 -0.078 0.025 0.000 :1S 056: 1S -201.646075586 Ry :2S 056: 2S -18.028644753 Ry :2PP056: 2P* -13.622264246 Ry :2P 056: 2P -13.497594162 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.920 0.920 0.025 0.003 :1S 057: 1S -201.646074920 Ry :2S 057: 2S -18.028643994 Ry :2PP057: 2P* -13.622263498 Ry :2P 057: 2P -13.497593413 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.332 -0.331 0.025 0.000 :1S 058: 1S -201.646075920 Ry :2S 058: 2S -18.028645063 Ry :2PP058: 2P* -13.622264559 Ry :2P 058: 2P -13.497594474 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.076 0.071 0.025 0.000 :1S 059: 1S -201.646075327 Ry :2S 059: 2S -18.028644490 Ry :2PP059: 2P* -13.622263984 Ry :2P 059: 2P -13.497593900 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.082 -0.078 0.025 0.000 :1S 060: 1S -201.646075586 Ry :2S 060: 2S -18.028644753 Ry :2PP060: 2P* -13.622264247 Ry :2P 060: 2P -13.497594162 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.920 0.920 0.025 -0.003 :1S 061: 1S -201.646074920 Ry :2S 061: 2S -18.028643994 Ry :2PP061: 2P* -13.622263498 Ry :2P 061: 2P -13.497593413 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.332 -0.331 0.025 0.000 :1S 062: 1S -201.646075920 Ry :2S 062: 2S -18.028645063 Ry :2PP062: 2P* -13.622264559 Ry :2P 062: 2P -13.497594474 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.076 0.071 0.025 0.000 :1S 063: 1S -201.646075327 Ry :2S 063: 2S -18.028644490 Ry :2PP063: 2P* -13.622263984 Ry :2P 063: 2P -13.497593900 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.082 -0.078 0.025 0.000 :1S 064: 1S -201.646075586 Ry :2S 064: 2S -18.028644753 Ry :2PP064: 2P* -13.622264247 Ry :2P 064: 2P -13.497594162 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044218 0.000000 823.018046 873.062264 :RTO002: 2 50.044198 0.000000 823.018048 873.062247 :RTO003: 3 50.044192 0.000000 823.018049 873.062241 :RTO004: 4 50.044196 0.000000 823.018048 873.062245 :RTO005: 5 50.044192 0.000000 823.018049 873.062241 :RTO006: 6 50.044196 0.000000 823.018049 873.062245 :RTO007: 7 50.044195 0.000000 823.018048 873.062243 :RTO008: 8 50.044196 0.000000 823.018049 873.062245 :RTO009: 9 50.044193 0.000000 823.018049 873.062241 :RTO010: 10 50.044197 0.000000 823.018048 873.062245 :RTO011: 11 50.044193 0.000000 823.018049 873.062242 :RTO012: 12 50.044197 0.000000 823.018048 873.062245 :RTO013: 13 50.044193 0.000000 823.018049 873.062241 :RTO014: 14 50.044197 0.000000 823.018048 873.062245 :RTO015: 15 50.044193 0.000000 823.018049 873.062241 :RTO016: 16 50.044197 0.000000 823.018048 873.062245 :RTO017: 17 50.045338 0.000000 823.017981 873.063319 :RTO018: 18 50.046774 0.000000 823.017898 873.064672 :RTO019: 19 50.044436 0.000000 823.018035 873.062470 :RTO020: 20 50.043956 0.000000 823.018063 873.062019 :RTO021: 21 50.045338 0.000000 823.017981 873.063319 :RTO022: 22 50.046774 0.000000 823.017898 873.064672 :RTO023: 23 50.044436 0.000000 823.018035 873.062470 :RTO024: 24 50.043956 0.000000 823.018062 873.062019 :RTO025: 25 50.045338 0.000000 823.017981 873.063319 :RTO026: 26 50.046774 0.000000 823.017898 873.064672 :RTO027: 27 50.045338 0.000000 823.017981 873.063319 :RTO028: 28 50.046774 0.000000 823.017898 873.064672 :RTO029: 29 50.044436 0.000000 823.018035 873.062470 :RTO030: 30 50.043956 0.000000 823.018062 873.062019 :RTO031: 31 50.044435 0.000000 823.018035 873.062470 :RTO032: 32 50.043956 0.000000 823.018062 873.062019 :RTO033: 33 25.473590 0.000000 3536.577559 3562.051149 :RTO034: 34 25.473582 0.000000 3536.577579 3562.051161 :RTO035: 35 25.473590 0.000000 3536.577559 3562.051149 :RTO036: 36 25.473582 0.000000 3536.577579 3562.051161 :RTO037: 37 25.473590 0.000000 3536.577559 3562.051149 :RTO038: 38 25.473582 0.000000 3536.577579 3562.051161 :RTO039: 39 25.473590 0.000000 3536.577559 3562.051149 :RTO040: 40 25.473582 0.000000 3536.577579 3562.051160 :RTO041: 41 25.472845 0.000000 3536.577213 3562.050058 :RTO042: 42 25.474319 0.000000 3536.577915 3562.052235 :RTO043: 43 25.473590 0.000000 3536.577565 3562.051155 :RTO044: 44 25.473582 0.000000 3536.577573 3562.051154 :RTO045: 45 25.473590 0.000000 3536.577565 3562.051155 :RTO046: 46 25.473582 0.000000 3536.577573 3562.051154 :RTO047: 47 25.473581 0.000000 3536.577565 3562.051147 :RTO048: 48 25.473589 0.000000 3536.577572 3562.051160 :RTO049: 49 25.473588 0.000000 3536.577570 3562.051157 :RTO050: 50 25.473586 0.000000 3536.577569 3562.051155 :RTO051: 51 25.473588 0.000000 3536.577570 3562.051157 :RTO052: 52 25.473586 0.000000 3536.577569 3562.051155 :RTO053: 53 25.473585 0.000000 3536.577568 3562.051154 :RTO054: 54 25.473585 0.000000 3536.577569 3562.051154 :RTO055: 55 25.473585 0.000000 3536.577569 3562.051154 :RTO056: 56 25.473585 0.000000 3536.577569 3562.051154 :RTO057: 57 25.473588 0.000000 3536.577570 3562.051157 :RTO058: 58 25.473586 0.000000 3536.577569 3562.051155 :RTO059: 59 25.473585 0.000000 3536.577569 3562.051154 :RTO060: 60 25.473585 0.000000 3536.577569 3562.051154 :RTO061: 61 25.473588 0.000000 3536.577569 3562.051157 :RTO062: 62 25.473586 0.000000 3536.577569 3562.051154 :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577568 3562.051153 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003172 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 48 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.223D-08 0.341D-08 0.419D-08 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.088E-07 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.713E-08 % :INFO : Dynamic rescale 2.226E+01 1.000E-01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Singular value 2.847E+00 Weight 9.929E-01 Projections -8.292E-09 1.173E-08 :INFO : Singular value 2.503E-06 Weight 1.075E-10 Projections -8.293E-09 -1.031E-14 :INFO : Bounds 0.756D-01 0.200D+00 0.100D+00 0.756D-01 :DIRM : MEMORY 2/8 RESCALE 22.26 RED 0.332 PRED 0.350 NEXT 1.000 COND 1.43E+00 :DIRP : |BROYD|= 9.271E-09 |PRATT|= 6.492E-09 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 1.303E-08 |PRATT|= 9.057E-09 ANGLE= 25.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.41E-01 GREED: 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003172 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36224645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.534 0.533 0.025 0.000 partial forces :FOR002: 2.ATOM 0.989 0.989 0.026 0.000 partial forces :FOR003: 3.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR004: 4.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR005: 5.ATOM 0.026 -0.001 0.026 0.000 partial forces :FOR006: 6.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR007: 7.ATOM 0.046 -0.038 0.026 0.000 partial forces :FOR008: 8.ATOM 0.046 0.038 0.026 0.000 partial forces :FOR009: 9.ATOM 0.132 -0.130 0.025 -0.001 partial forces :FOR010: 10.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR011: 11.ATOM 0.133 -0.130 0.027 -0.001 partial forces :FOR012: 12.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR013: 13.ATOM 0.132 -0.130 0.025 0.001 partial forces :FOR014: 14.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR015: 15.ATOM 0.133 -0.130 0.027 0.001 partial forces :FOR016: 16.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR017: 17.ATOM 0.509 0.076 0.026 0.503 partial forces :FOR018: 18.ATOM 0.506 0.077 0.026 -0.499 partial forces :FOR019: 19.ATOM 0.027 -0.002 0.026 -0.006 partial forces :FOR020: 20.ATOM 0.027 -0.001 0.026 0.006 partial forces :FOR021: 21.ATOM 0.509 0.076 0.026 -0.503 partial forces :FOR022: 22.ATOM 0.506 0.077 0.026 0.499 partial forces :FOR023: 23.ATOM 0.027 -0.002 0.026 0.006 partial forces :FOR024: 24.ATOM 0.027 -0.001 0.026 -0.006 partial forces :FOR025: 25.ATOM 0.533 0.076 0.528 0.000 partial forces :FOR026: 26.ATOM 0.480 0.077 -0.474 0.000 partial forces :FOR027: 27.ATOM 0.483 0.076 -0.477 0.000 partial forces :FOR028: 28.ATOM 0.530 0.076 0.525 0.000 partial forces :FOR029: 29.ATOM 0.018 -0.002 0.018 0.000 partial forces :FOR030: 30.ATOM 0.031 -0.001 0.031 0.000 partial forces :FOR031: 31.ATOM 0.032 -0.002 0.032 0.000 partial forces :FOR032: 32.ATOM 0.019 -0.001 0.019 0.000 partial forces :FOR033: 33.ATOM 0.013 -0.002 -0.003 -0.012 partial forces :FOR034: 34.ATOM 0.023 -0.002 0.020 0.011 partial forces :FOR035: 35.ATOM 0.024 -0.002 0.021 -0.012 partial forces :FOR036: 36.ATOM 0.011 -0.002 -0.002 0.011 partial forces :FOR037: 37.ATOM 0.013 -0.002 -0.003 0.012 partial forces :FOR038: 38.ATOM 0.023 -0.002 0.020 -0.011 partial forces :FOR039: 39.ATOM 0.024 -0.002 0.021 0.012 partial forces :FOR040: 40.ATOM 0.011 -0.002 -0.002 -0.011 partial forces :FOR041: 41.ATOM 0.394 0.394 0.009 0.000 partial forces :FOR042: 42.ATOM 0.371 0.371 0.009 0.000 partial forces :FOR043: 43.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR044: 44.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR045: 45.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR046: 46.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR047: 47.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR048: 48.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR049: 49.ATOM 0.024 0.023 0.008 0.000 partial forces :FOR050: 50.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR051: 51.ATOM 0.026 0.024 0.010 0.000 partial forces :FOR052: 52.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR053: 53.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR054: 54.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR055: 55.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR056: 56.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR057: 57.ATOM 0.026 0.024 0.009 -0.001 partial forces :FOR058: 58.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR059: 59.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR060: 60.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR061: 61.ATOM 0.026 0.024 0.009 0.001 partial forces :FOR062: 62.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR063: 63.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR064: 64.ATOM 0.011 -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.533 0.025 0.000 partial forces :FCA002: 2.ATOM 0.989 0.026 0.000 partial forces :FCA003: 3.ATOM 0.000 0.026 0.000 partial forces :FCA004: 4.ATOM 0.026 0.026 0.000 partial forces :FCA005: 5.ATOM -0.001 0.026 0.000 partial forces :FCA006: 6.ATOM 0.026 0.026 0.000 partial forces :FCA007: 7.ATOM -0.038 0.026 0.000 partial forces :FCA008: 8.ATOM 0.038 0.026 0.000 partial forces :FCA009: 9.ATOM -0.130 0.025 -0.001 partial forces :FCA010: 10.ATOM 0.104 0.026 0.000 partial forces :FCA011: 11.ATOM -0.130 0.027 -0.001 partial forces :FCA012: 12.ATOM 0.104 0.025 0.000 partial forces :FCA013: 13.ATOM -0.130 0.025 0.001 partial forces :FCA014: 14.ATOM 0.104 0.026 0.000 partial forces :FCA015: 15.ATOM -0.130 0.027 0.001 partial forces :FCA016: 16.ATOM 0.104 0.025 0.000 partial forces :FCA017: 17.ATOM 0.076 0.026 0.503 partial forces :FCA018: 18.ATOM 0.077 0.026 -0.499 partial forces :FCA019: 19.ATOM -0.002 0.026 -0.006 partial forces :FCA020: 20.ATOM -0.001 0.026 0.006 partial forces :FCA021: 21.ATOM 0.076 0.026 -0.503 partial forces :FCA022: 22.ATOM 0.077 0.026 0.499 partial forces :FCA023: 23.ATOM -0.002 0.026 0.006 partial forces :FCA024: 24.ATOM -0.001 0.026 -0.006 partial forces :FCA025: 25.ATOM 0.076 0.528 0.000 partial forces :FCA026: 26.ATOM 0.077 -0.474 0.000 partial forces :FCA027: 27.ATOM 0.076 -0.477 0.000 partial forces :FCA028: 28.ATOM 0.076 0.525 0.000 partial forces :FCA029: 29.ATOM -0.002 0.018 0.000 partial forces :FCA030: 30.ATOM -0.001 0.031 0.000 partial forces :FCA031: 31.ATOM -0.002 0.032 0.000 partial forces :FCA032: 32.ATOM -0.001 0.019 0.000 partial forces :FCA033: 33.ATOM -0.002 -0.003 -0.012 partial forces :FCA034: 34.ATOM -0.002 0.020 0.011 partial forces :FCA035: 35.ATOM -0.002 0.021 -0.012 partial forces :FCA036: 36.ATOM -0.002 -0.002 0.011 partial forces :FCA037: 37.ATOM -0.002 -0.003 0.012 partial forces :FCA038: 38.ATOM -0.002 0.020 -0.011 partial forces :FCA039: 39.ATOM -0.002 0.021 0.012 partial forces :FCA040: 40.ATOM -0.002 -0.002 -0.011 partial forces :FCA041: 41.ATOM 0.394 0.009 0.000 partial forces :FCA042: 42.ATOM 0.371 0.009 0.000 partial forces :FCA043: 43.ATOM 0.002 0.009 0.000 partial forces :FCA044: 44.ATOM 0.001 0.009 0.000 partial forces :FCA045: 45.ATOM 0.002 0.009 0.000 partial forces :FCA046: 46.ATOM 0.001 0.009 0.000 partial forces :FCA047: 47.ATOM 0.000 0.009 0.000 partial forces :FCA048: 48.ATOM 0.000 0.009 0.000 partial forces :FCA049: 49.ATOM 0.023 0.008 0.000 partial forces :FCA050: 50.ATOM -0.026 0.009 0.000 partial forces :FCA051: 51.ATOM 0.024 0.010 0.000 partial forces :FCA052: 52.ATOM -0.026 0.009 0.000 partial forces :FCA053: 53.ATOM 0.005 0.009 0.000 partial forces :FCA054: 54.ATOM -0.006 0.009 0.000 partial forces :FCA055: 55.ATOM 0.005 0.009 0.000 partial forces :FCA056: 56.ATOM -0.006 0.009 0.000 partial forces :FCA057: 57.ATOM 0.024 0.009 -0.001 partial forces :FCA058: 58.ATOM -0.026 0.009 0.000 partial forces :FCA059: 59.ATOM 0.005 0.009 0.000 partial forces :FCA060: 60.ATOM -0.006 0.009 0.000 partial forces :FCA061: 61.ATOM 0.024 0.009 0.001 partial forces :FCA062: 62.ATOM -0.026 0.009 0.000 partial forces :FCA063: 63.ATOM 0.005 0.009 0.000 partial forces :FCA064: 64.ATOM -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.533000000 0.025000000 0.000000000 partial forces :FGL002: 2.ATOM 0.989000000 0.026000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL004: 4.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL005: 5.ATOM -0.001000000 0.026000000 0.000000000 partial forces :FGL006: 6.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL007: 7.ATOM -0.038000000 0.026000000 0.000000000 partial forces :FGL008: 8.ATOM 0.038000000 0.026000000 0.000000000 partial forces :FGL009: 9.ATOM -0.130000000 0.025000000 -0.001000000 partial forces :FGL010: 10.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL011: 11.ATOM -0.130000000 0.027000000 -0.001000000 partial forces :FGL012: 12.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL013: 13.ATOM -0.130000000 0.025000000 0.001000000 partial forces :FGL014: 14.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL015: 15.ATOM -0.130000000 0.027000000 0.001000000 partial forces :FGL016: 16.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL017: 17.ATOM 0.076000000 0.026000000 0.503000000 partial forces :FGL018: 18.ATOM 0.077000000 0.026000000 -0.499000000 partial forces :FGL019: 19.ATOM -0.002000000 0.026000000 -0.006000000 partial forces :FGL020: 20.ATOM -0.001000000 0.026000000 0.006000000 partial forces :FGL021: 21.ATOM 0.076000000 0.026000000 -0.503000000 partial forces :FGL022: 22.ATOM 0.077000000 0.026000000 0.499000000 partial forces :FGL023: 23.ATOM -0.002000000 0.026000000 0.006000000 partial forces :FGL024: 24.ATOM -0.001000000 0.026000000 -0.006000000 partial forces :FGL025: 25.ATOM 0.076000000 0.528000000 0.000000000 partial forces :FGL026: 26.ATOM 0.077000000 -0.474000000 0.000000000 partial forces :FGL027: 27.ATOM 0.076000000 -0.477000000 0.000000000 partial forces :FGL028: 28.ATOM 0.076000000 0.525000000 0.000000000 partial forces :FGL029: 29.ATOM -0.002000000 0.018000000 0.000000000 partial forces :FGL030: 30.ATOM -0.001000000 0.031000000 0.000000000 partial forces :FGL031: 31.ATOM -0.002000000 0.032000000 0.000000000 partial forces :FGL032: 32.ATOM -0.001000000 0.019000000 0.000000000 partial forces :FGL033: 33.ATOM -0.002000000 -0.003000000 -0.012000000 partial forces :FGL034: 34.ATOM -0.002000000 0.020000000 0.011000000 partial forces :FGL035: 35.ATOM -0.002000000 0.021000000 -0.012000000 partial forces :FGL036: 36.ATOM -0.002000000 -0.002000000 0.011000000 partial forces :FGL037: 37.ATOM -0.002000000 -0.003000000 0.012000000 partial forces :FGL038: 38.ATOM -0.002000000 0.020000000 -0.011000000 partial forces :FGL039: 39.ATOM -0.002000000 0.021000000 0.012000000 partial forces :FGL040: 40.ATOM -0.002000000 -0.002000000 -0.011000000 partial forces :FGL041: 41.ATOM 0.394000000 0.009000000 0.000000000 partial forces :FGL042: 42.ATOM 0.371000000 0.009000000 0.000000000 partial forces :FGL043: 43.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL044: 44.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL045: 45.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL046: 46.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL047: 47.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL048: 48.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL049: 49.ATOM 0.023000000 0.008000000 0.000000000 partial forces :FGL050: 50.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL051: 51.ATOM 0.024000000 0.010000000 0.000000000 partial forces :FGL052: 52.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL053: 53.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL054: 54.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL055: 55.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL056: 56.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL057: 57.ATOM 0.024000000 0.009000000 -0.001000000 partial forces :FGL058: 58.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL059: 59.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL060: 60.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL061: 61.ATOM 0.024000000 0.009000000 0.001000000 partial forces :FGL062: 62.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL063: 63.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL064: 64.ATOM -0.006000000 0.009000000 0.000000000 partial forces --------- :ITE033: 33. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00053 *10**21 V / m**2 V20 TOT/SRF= 0.00034 -0.00001 V22 TOT/SRF= -0.00033 0.00002 V22M TOT/SRF= -0.00003 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00053 -0.00003 0.00000 -0.00053 0.00000 0.00000 -0.00003 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 0.00040 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0463 0.0000 0.0463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.6 :ETA001: ASYMM. ETA = 0.49537 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9631 0.0000 -0.9631 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 43.9 :ETA002: ASYMM. ETA = 0.01221 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16082E+00 :EFG003: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0186 0.0000 -0.0186 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.05917 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.3 :ETA004: ASYMM. ETA = 0.01798 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00017 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0450 0.0000 0.0450 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 2.6 :ETA005: ASYMM. ETA = 0.00452 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0030 0.0000 -0.0030 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.2 :ETA006: ASYMM. ETA = 0.00987 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0312 0.0000 0.0312 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 1.8 :ETA007: ASYMM. ETA = 0.00852 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0008 0.0000 0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00530 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 -0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4246 -0.7498 0.8861 0.1526 1.0000 0.2894 1.0000 -0.4709 :ANG009: ANGLE WITH OLD X-AXIS = 40.8 :ETA009: ASYMM. ETA = 0.95591 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 0.0879 -0.9350 1.0000 0.0079 -0.0805 -0.0895 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.0 :ETA010: ASYMM. ETA = 0.26041 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 -0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 0.7502 -0.8864 -0.1528 1.0000 0.2891 1.0000 0.4712 :ANG011: ANGLE WITH OLD X-AXIS = 40.8 :ETA011: ASYMM. ETA = 0.95740 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 0.0879 0.9351 1.0000 -0.0080 -0.0805 0.0896 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 43.0 :ETA012: ASYMM. ETA = 0.26162 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16082E+00 :EFG013: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4246 -0.7498 0.8861 -0.1526 1.0000 -0.2894 1.0000 0.4709 :ANG013: ANGLE WITH OLD X-AXIS = 40.8 :ETA013: ASYMM. ETA = 0.95591 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16082E+00 :EFG014: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0879 -0.9350 1.0000 -0.0079 0.0805 0.0895 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 43.0 :ETA014: ASYMM. ETA = 0.26041 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16082E+00 :EFG015: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 0.7502 -0.8864 0.1528 1.0000 -0.2891 1.0000 -0.4712 :ANG015: ANGLE WITH OLD X-AXIS = 40.8 :ETA015: ASYMM. ETA = 0.95740 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16082E+00 :EFG016: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 -0.0879 0.9351 1.0000 0.0080 0.0805 -0.0896 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 43.0 :ETA016: ASYMM. ETA = 0.26162 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16067E+00 :EFG017: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.1034 0.0001 -0.0001 0.0000 1.0000 -0.1034 1.0000 0.0000 :ANG017: ANGLE WITH OLD X-AXIS = 5.9 :ETA017: ASYMM. ETA = 0.30616 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16098E+00 :EFG018: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1270 -0.0001 0.0001 0.0000 1.0000 0.1270 1.0000 0.0000 :ANG018: ANGLE WITH OLD X-AXIS = 7.2 :ETA018: ASYMM. ETA = 0.38997 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16079E+00 :EFG019: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00026 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 -0.0007 0.0000 1.0000 0.0000 0.0007 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.36543 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16086E+00 :EFG020: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0056 0.0000 0.0000 0.0000 1.0000 0.0056 1.0000 0.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.3 :ETA020: ASYMM. ETA = 0.10061 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16067E+00 :EFG021: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 -0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 -0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1034 0.0001 -0.0001 0.0000 1.0000 0.1034 1.0000 0.0000 :ANG021: ANGLE WITH OLD X-AXIS = 5.9 :ETA021: ASYMM. ETA = 0.30616 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16098E+00 :EFG022: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 -0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 -0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 0.1270 -0.0001 0.0001 0.0000 1.0000 -0.1270 1.0000 0.0000 :ANG022: ANGLE WITH OLD X-AXIS = 7.2 :ETA022: ASYMM. ETA = 0.38997 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16079E+00 :EFG023: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 0.0000 0.0000 1.0000 -0.0007 1.0000 0.0000 :ANG023: ANGLE WITH OLD X-AXIS = 0.0 :ETA023: ASYMM. ETA = 0.36543 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16086E+00 :EFG024: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 0.0000 0.0000 1.0000 -0.0056 1.0000 0.0000 :ANG024: ANGLE WITH OLD X-AXIS = 0.3 :ETA024: ASYMM. ETA = 0.10061 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16067E+00 :EFG025: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00029 0.00000 -0.00113 0.00000 0.00000 0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.1143 0.0000 -0.1143 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG025: ANGLE WITH OLD X-AXIS = 6.5 :ETA025: ASYMM. ETA = 0.54585 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16098E+00 :EFG026: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00029 0.00000 0.00094 0.00000 0.00000 0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG026: ANGLE WITH OLD X-AXIS = 6.5 :ETA026: ASYMM. ETA = 0.16020 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16067E+00 :EFG027: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 -0.00029 0.00000 -0.00113 0.00000 0.00000 -0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG027: ANGLE WITH OLD X-AXIS = 6.5 :ETA027: ASYMM. ETA = 0.54639 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16098E+00 :EFG028: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 -0.00029 0.00000 0.00094 0.00000 0.00000 -0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 0.1138 0.0000 -0.1138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG028: ANGLE WITH OLD X-AXIS = 6.5 :ETA028: ASYMM. ETA = 0.16052 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16079E+00 :EFG029: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0013 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG029: ANGLE WITH OLD X-AXIS = 0.1 :ETA029: ASYMM. ETA = 0.43164 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16086E+00 :EFG030: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG030: ANGLE WITH OLD X-AXIS = 0.1 :ETA030: ASYMM. ETA = 0.68675 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16079E+00 :EFG031: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG031: ANGLE WITH OLD X-AXIS = 0.1 :ETA031: ASYMM. ETA = 0.43172 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16086E+00 :EFG032: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0012 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG032: ANGLE WITH OLD X-AXIS = 0.1 :ETA032: ASYMM. ETA = 0.68631 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24795E+00 :EFG033: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 0.00053 0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1680 0.1149 -0.1516 0.8190 1.0000 -0.0438 1.0000 -0.8383 :ANG033: ANGLE WITH OLD X-AXIS = 11.5 :ETA033: ASYMM. ETA = 0.23507 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24810E+00 :EFG034: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 0.00053 0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 0.4106 0.3391 1.0000 -0.7336 -0.1618 0.8184 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 24.7 :ETA034: ASYMM. ETA = 0.07677 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24795E+00 :EFG035: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 -0.00053 0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1679 -0.1151 0.1517 -0.8190 1.0000 -0.0437 1.0000 0.8383 :ANG035: ANGLE WITH OLD X-AXIS = 11.5 :ETA035: ASYMM. ETA = 0.23514 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24810E+00 :EFG036: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 -0.00053 0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 0.4091 -0.3382 1.0000 0.7340 -0.1609 -0.8185 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 24.6 :ETA036: ASYMM. ETA = 0.07676 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24795E+00 :EFG037: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 0.00053 -0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 -0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1680 0.1149 -0.1516 -0.8190 1.0000 0.0438 1.0000 0.8383 :ANG037: ANGLE WITH OLD X-AXIS = 11.5 :ETA037: ASYMM. ETA = 0.23507 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24810E+00 :EFG038: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 0.00053 -0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 -0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 -0.4106 0.3391 1.0000 0.7336 0.1618 -0.8184 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 24.7 :ETA038: ASYMM. ETA = 0.07677 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24795E+00 :EFG039: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 -0.00053 -0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 -0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1679 -0.1151 0.1517 0.8190 1.0000 0.0437 1.0000 -0.8383 :ANG039: ANGLE WITH OLD X-AXIS = 11.5 :ETA039: ASYMM. ETA = 0.23514 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24810E+00 :EFG040: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 -0.00053 -0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 -0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 -0.4091 -0.3382 1.0000 -0.7340 0.1609 0.8185 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 24.6 :ETA040: ASYMM. ETA = 0.07676 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24722E+00 :EFG041: EFG = -0.00288 *10**21 V / m**2 V20 TOT/SRF= 0.00167 -0.00051 V22 TOT/SRF= -0.00191 0.00088 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00288 0.00000 0.00000 -0.00288 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 0.00094 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 0.00193 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG041: ANGLE WITH OLD X-AXIS = 0.0 :ETA041: ASYMM. ETA = 0.34279 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24883E+00 :EFG042: EFG = 0.00124 *10**21 V / m**2 V20 TOT/SRF= -0.00011 0.00050 V22 TOT/SRF= 0.00117 -0.00086 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00124 -0.00001 0.00000 0.00124 0.00000 0.00000 -0.00001 -0.00111 0.00000 0.00000 -0.00111 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0024 0.0000 -0.0024 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG042: ANGLE WITH OLD X-AXIS = 0.1 :ETA042: ASYMM. ETA = 0.78605 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24800E+00 :EFG043: EFG = -0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00085 0.00000 V22 TOT/SRF= -0.00100 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 0.00098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG043: ANGLE WITH OLD X-AXIS = 0.0 :ETA043: ASYMM. ETA = 0.31214 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24805E+00 :EFG044: EFG = -0.00108 *10**21 V / m**2 V20 TOT/SRF= 0.00026 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 -0.00108 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG044: ANGLE WITH OLD X-AXIS = 0.0 :ETA044: ASYMM. ETA = 0.44978 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24800E+00 :EFG045: EFG = 0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00129 0.00001 V22 TOT/SRF= -0.00074 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG045: ANGLE WITH OLD X-AXIS = 0.0 :ETA045: ASYMM. ETA = 0.99517 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24805E+00 :EFG046: EFG = 0.00078 *10**21 V / m**2 V20 TOT/SRF= -0.00008 -0.00002 V22 TOT/SRF= 0.00073 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG046: ANGLE WITH OLD X-AXIS = 0.0 :ETA046: ASYMM. ETA = 0.75154 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24800E+00 :EFG047: EFG = -0.00113 *10**21 V / m**2 V20 TOT/SRF= 0.00091 0.00000 V22 TOT/SRF= -0.00060 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 0.00106 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG047: ANGLE WITH OLD X-AXIS = 0.0 :ETA047: ASYMM. ETA = 0.86806 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24805E+00 :EFG048: EFG = -0.00072 *10**21 V / m**2 V20 TOT/SRF= 0.00022 -0.00001 V22 TOT/SRF= 0.00060 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00047 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 -0.00072 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG048: ANGLE WITH OLD X-AXIS = 0.0 :ETA048: ASYMM. ETA = 0.29108 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24803E+00 :EFG049: EFG = -0.01445 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= -0.01414 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 -0.01414 0.00000 -0.01445 0.00000 0.00000 -0.01414 -0.00038 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 0.9948 1.0000 0.0000 1.0000 -0.9948 0.0000 0.0000 0.0000 1.0000 :ANG049: ANGLE WITH OLD X-AXIS = 45.2 :ETA049: ASYMM. ETA = 0.91447 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24803E+00 :EFG050: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00377 0.00000 -0.00408 0.00000 0.00000 0.00377 -0.00035 0.00000 0.00000 0.00346 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG -0.9915 1.0000 0.0000 1.0000 0.9915 0.0000 0.0000 0.0000 1.0000 :ANG050: ANGLE WITH OLD X-AXIS = 134.8 :ETA050: ASYMM. ETA = 0.69170 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24803E+00 :EFG051: EFG = -0.01452 *10**21 V / m**2 V20 TOT/SRF= 0.00053 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= 0.01421 0.00041 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.01421 0.00000 -0.01452 0.00000 0.00000 0.01421 -0.00038 0.00000 0.00000 0.01391 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG -0.9948 1.0000 0.0000 1.0000 0.9948 0.0000 0.0000 0.0000 1.0000 :ANG051: ANGLE WITH OLD X-AXIS = 134.9 :ETA051: ASYMM. ETA = 0.91509 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24803E+00 :EFG052: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00377 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00377 0.00000 -0.00408 0.00000 0.00000 -0.00377 -0.00035 0.00000 0.00000 0.00345 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 0.9915 1.0000 0.0000 1.0000 -0.9915 0.0000 0.0000 0.0000 1.0000 :ANG052: ANGLE WITH OLD X-AXIS = 45.2 :ETA052: ASYMM. ETA = 0.69158 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24803E+00 :EFG053: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00014 0.00000 -0.00046 0.00000 0.00000 0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG -0.9600 1.0000 0.0000 1.0000 0.9600 0.0000 0.0000 0.0000 1.0000 :ANG053: ANGLE WITH OLD X-AXIS = 133.8 :ETA053: ASYMM. ETA = 0.41504 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24803E+00 :EFG054: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 -0.00006 0.00000 -0.00039 0.00000 0.00000 -0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9858 0.0000 0.9858 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG054: ANGLE WITH OLD X-AXIS = 44.6 :ETA054: ASYMM. ETA = 0.19671 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24803E+00 :EFG055: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= -0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 -0.00014 0.00000 -0.00046 0.00000 0.00000 -0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 0.9601 1.0000 0.0000 1.0000 -0.9601 0.0000 0.0000 0.0000 1.0000 :ANG055: ANGLE WITH OLD X-AXIS = 46.2 :ETA055: ASYMM. ETA = 0.41566 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24803E+00 :EFG056: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00006 0.00000 -0.00039 0.00000 0.00000 0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 0.9857 0.0000 -0.9857 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG056: ANGLE WITH OLD X-AXIS = 44.6 :ETA056: ASYMM. ETA = 0.19662 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24803E+00 :EFG057: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.01416 -0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 -0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 -0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG -0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 0.9711 0.0000 :ANG057: ANGLE WITH OLD X-AXIS = 134.2 :ETA057: ASYMM. ETA = 0.94943 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24803E+00 :EFG058: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00377 0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG 0.8858 1.0000 0.0000 0.0001 -0.0002 1.0000 1.0000 -0.8858 -0.0001 :ANG058: ANGLE WITH OLD X-AXIS = 48.5 :ETA058: ASYMM. ETA = 0.82310 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24803E+00 :EFG059: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 -0.1369 0.0043 :ANG059: ANGLE WITH OLD X-AXIS = 82.2 :ETA059: ASYMM. ETA = 0.01450 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24803E+00 :EFG060: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 -0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 -0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0653 0.0054 -0.0054 0.0000 1.0000 0.0653 1.0000 0.0004 :ANG060: ANGLE WITH OLD X-AXIS = 3.8 :ETA060: ASYMM. ETA = 0.01212 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24803E+00 :EFG061: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.01416 0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG 0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 -0.9711 0.0000 :ANG061: ANGLE WITH OLD X-AXIS = 45.8 :ETA061: ASYMM. ETA = 0.94943 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24803E+00 :EFG062: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00377 -0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 -0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 -0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG -0.8858 1.0000 0.0000 -0.0001 -0.0002 1.0000 1.0000 0.8858 0.0001 :ANG062: ANGLE WITH OLD X-AXIS = 131.5 :ETA062: ASYMM. ETA = 0.82310 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24803E+00 :EFG063: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 -0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 -0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG -0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 0.1369 -0.0043 :ANG063: ANGLE WITH OLD X-AXIS = 97.8 :ETA063: ASYMM. ETA = 0.01450 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24803E+00 :EFG064: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0653 0.0054 -0.0054 0.0000 1.0000 -0.0653 1.0000 -0.0004 :ANG064: ANGLE WITH OLD X-AXIS = 3.8 :ETA064: ASYMM. ETA = 0.01212 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.598 1.598 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.406 1.406 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.029 0.000 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.060 -0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.060 0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.180 -0.178 0.028 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.181 -0.178 0.030 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.180 -0.178 0.028 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.181 -0.178 0.030 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.704 0.097 0.029 0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.700 0.098 0.029 -0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.030 -0.002 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.030 -0.001 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.704 0.097 0.029 -0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.700 0.098 0.029 0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.030 -0.002 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.030 -0.001 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.732 0.097 0.725 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.671 0.098 -0.664 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.675 0.096 -0.668 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.727 0.097 0.721 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.020 -0.002 0.019 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.037 -0.001 0.037 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.038 -0.002 0.038 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.020 -0.001 0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 0.190 0.025 0.125 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.211 0.026 -0.156 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.212 0.025 -0.157 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.189 0.026 0.124 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.190 0.025 0.125 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.211 0.026 -0.156 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.212 0.025 -0.157 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.189 0.026 0.124 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 1.884 1.884 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 1.881 1.881 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.896 -0.896 -0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.305 0.305 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.897 -0.897 -0.012 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.068 -0.066 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.897 -0.896 -0.016 -0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.897 -0.896 -0.016 0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.074 0.072 -0.016 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214006E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214006E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212727E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212727E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212611E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212611E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212551E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212551E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212581E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212581E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212581E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212581E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212581E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212581E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212858E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212858E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212581E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212581E-04 :DEN : DENSITY INTEGRAL = -17782.19947449 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 :EIG00011: -3.7371422 -3.7371418 -3.7371369 -3.7371364 -3.7371357 :EIG00016: -3.7371338 -3.7371317 -3.7371309 -3.7371289 -3.7371288 :EIG00021: -3.7371272 -3.7371271 -3.7371201 -3.7371196 -3.7371039 :EIG00026: -3.7371006 -3.7371001 -3.7370942 -3.7369711 -3.7369633 :EIG00031: -3.7369628 -3.7369554 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1.6502104 1.6502186 :EIG00671: 1.6703411 1.6703511 1.6703593 1.6726171 1.6726724 :EIG00676: 1.6726907 1.6727002 1.6727137 1.6727664 1.6894605 :EIG00681: 1.6998756 1.6998969 1.7093100 1.7093283 1.7093740 :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 :EIG00716: 1.8154775 1.8154912 1.8155113 1.8161040 1.8161476 :EIG00721: 1.8161836 1.8229705 1.8229991 1.8230234 1.8245379 :EIG00726: 1.8246468 1.8247525 1.8287494 1.8287700 1.8287926 :EIG00731: 1.8288100 1.8288206 1.8288436 1.8385566 1.8385697 :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 :EIG00766: 1.9244052 1.9244162 1.9244211 1.9323588 1.9323875 :EIG00771: 1.9324050 1.9341708 1.9341870 1.9355141 1.9355929 :EIG00776: 1.9356069 1.9356175 1.9356315 1.9357070 1.9548808 :EIG00781: 1.9549032 1.9549486 1.9549500 1.9549978 1.9550199 :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 :EIG00816: 2.0735491 2.0735710 2.0778366 2.0778443 2.0778555 :EIG00821: 2.0797683 2.0798229 2.0798658 2.0812044 2.0812446 :EIG00826: 2.0812859 2.0910643 2.0910779 2.0911242 2.0911319 :EIG00831: 2.0911782 2.0911935 2.1074457 2.1074579 2.1074742 :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 :EIG00866: 2.1817554 2.1817812 2.1919942 2.1920055 2.1920226 :EIG00871: 2.1920272 2.1920429 2.1920552 2.2029699 2.2029952 :EIG00876: 2.2030305 2.2053693 2.2054318 2.2054895 2.2203274 :EIG00881: 2.2203372 2.2203446 2.2334998 2.2335035 2.2335049 :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 :EIG00916: 2.3001176 2.3001679 2.3001722 2.3001734 2.3001795 :EIG00921: 2.3002413 2.3094622 2.3094724 2.3094850 2.3274057 :EIG00926: 2.3274816 2.3275567 2.3439081 2.3439979 2.3440880 :EIG00931: 2.3707874 2.3707933 2.3707999 2.3756440 2.3756799 :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 :EIG00966: 2.4238277 2.4312168 2.4313075 2.4313224 2.4313342 :EIG00971: 2.4313496 2.4314475 2.4375710 2.4376661 2.4376784 :EIG00976: 2.4376816 2.4376898 2.4377822 2.4382988 2.4383443 :EIG00981: 2.4383953 2.4694056 2.4694312 2.4694900 2.4694938 :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154550 -0.154550 2.00000000 :BAN00247: 247 -0.154520 -0.154520 2.00000000 :BAN00248: 248 -0.154491 -0.154491 2.00000000 :BAN00249: 249 -0.153861 -0.153861 2.00000000 :BAN00250: 250 -0.153800 -0.153800 2.00000000 :BAN00251: 251 -0.153736 -0.153736 2.00000000 :BAN00252: 252 -0.151693 -0.151693 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151633 -0.151633 2.00000000 :BAN00255: 255 -0.143226 -0.143226 2.00000000 :BAN00256: 256 -0.143225 -0.143225 2.00000000 :BAN00257: 257 0.263327 0.263327 0.00000000 :BAN00258: 258 0.335853 0.335853 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335921 0.335921 0.00000000 :BAN00261: 261 0.381414 0.381414 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00058 -0.00003 0.00015 0.00042 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00009 0.00000 -0.00010 0.00018 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ004: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00009 0.00000 -0.00009 0.00017 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ006: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ014: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ016: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ018: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00035 0.00000 0.00022 0.00013 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ020: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00035 0.00000 0.00022 0.00013 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00100 0.00022 0.00125 -0.00025 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ026: 0.00082 0.00021 -0.00142 0.00061 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00100 -0.00021 0.00125 -0.00025 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ028: 0.00082 -0.00021 -0.00142 0.00061 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ030: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ032: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00209 0.00052 0.00055 0.00154 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00209 0.00052 0.00055 0.00154 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00424 0.00000 0.00162 0.00262 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R :VZZ042: 0.00257 -0.00001 -0.00178 -0.00080 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00147 0.00000 0.00049 0.00098 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: 0.00076 0.00000 -0.00106 0.00030 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00147 0.00000 -0.00001 0.00148 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: 0.00076 0.00000 -0.00068 -0.00008 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00112 0.00000 0.00007 0.00105 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: 0.00045 0.00000 -0.00072 0.00027 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00024 -0.01367 -0.00038 0.00062 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: -0.00028 0.00370 -0.00035 0.00063 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00024 0.01374 -0.00038 0.00062 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: -0.00028 -0.00370 -0.00035 0.00063 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00032 0.00013 -0.00033 0.00066 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: -0.00033 -0.00006 -0.00033 0.00066 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00032 -0.00013 -0.00033 0.00066 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: -0.00033 0.00006 -0.00033 0.00066 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: -0.00033 0.00000 -0.00033 0.00066 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.210595664 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.065 -1.065 -0.003 0.000 :1S 001: 1S -75.535215524 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.417 -0.417 -0.003 0.000 :1S 002: 1S -75.535217550 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.003 -0.001 -0.003 0.000 :1S 003: 1S -75.535216866 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.010 -0.010 -0.003 0.000 :1S 004: 1S -75.535217184 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.003 -0.001 -0.003 0.000 :1S 005: 1S -75.535216861 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.010 -0.010 -0.003 0.000 :1S 006: 1S -75.535217183 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.015 0.015 -0.003 0.000 :1S 007: 1S -75.535217023 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.015 -0.015 -0.003 0.000 :1S 008: 1S -75.535217327 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.048 0.048 -0.003 0.000 :1S 009: 1S -75.535216895 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.040 -0.040 -0.003 0.000 :1S 010: 1S -75.535217301 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.048 0.048 -0.003 0.000 :1S 011: 1S -75.535216894 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.040 -0.040 -0.003 0.000 :1S 012: 1S -75.535217301 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.048 0.048 -0.003 0.000 :1S 013: 1S -75.535216895 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.040 -0.040 -0.003 0.000 :1S 014: 1S -75.535217301 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.048 0.048 -0.003 0.000 :1S 015: 1S -75.535216894 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.040 -0.040 -0.003 0.000 :1S 016: 1S -75.535217301 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.195 -0.021 -0.003 -0.194 :1S 017: 1S -75.535336273 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.194 -0.021 -0.003 0.193 :1S 018: 1S -75.534999342 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.004 0.000 -0.003 0.003 :1S 019: 1S -75.535243483 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.004 0.000 -0.003 -0.003 :1S 020: 1S -75.535190978 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.195 -0.021 -0.003 0.194 :1S 021: 1S -75.535336273 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.194 -0.021 -0.003 -0.193 :1S 022: 1S -75.534999342 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.004 0.000 -0.003 -0.003 :1S 023: 1S -75.535243483 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.004 0.000 -0.003 0.003 :1S 024: 1S -75.535190978 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.198 -0.021 -0.197 0.000 :1S 025: 1S -75.535336287 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.191 -0.021 0.190 0.000 :1S 026: 1S -75.534999333 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.192 -0.020 0.191 0.000 :1S 027: 1S -75.535336259 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.197 -0.021 -0.196 0.000 :1S 028: 1S -75.534999355 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.001 0.000 -0.001 0.000 :1S 029: 1S -75.535243485 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.006 0.000 -0.006 0.000 :1S 030: 1S -75.535190976 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.006 0.000 -0.006 0.000 :1S 031: 1S -75.535243481 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.001 0.000 -0.001 0.000 :1S 032: 1S -75.535190979 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 0.201 -0.027 -0.128 -0.153 :1S 033: 1S -201.646144545 Ry :2S 033: 2S -18.028714543 Ry :2PP033: 2P* -13.622333951 Ry :2P 033: 2P -13.497663872 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.233 -0.028 0.176 0.151 :1S 034: 1S -201.646007015 Ry :2S 034: 2S -18.028575298 Ry :2PP034: 2P* -13.622194883 Ry :2P 034: 2P -13.497524793 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.236 -0.027 0.178 -0.153 :1S 035: 1S -201.646144530 Ry :2S 035: 2S -18.028714528 Ry :2PP035: 2P* -13.622333936 Ry :2P 035: 2P -13.497663857 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.198 -0.028 -0.126 0.151 :1S 036: 1S -201.646007029 Ry :2S 036: 2S -18.028575312 Ry :2PP036: 2P* -13.622194897 Ry :2P 036: 2P -13.497524807 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.201 -0.027 -0.128 0.153 :1S 037: 1S -201.646144545 Ry :2S 037: 2S -18.028714543 Ry :2PP037: 2P* -13.622333951 Ry :2P 037: 2P -13.497663872 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.233 -0.028 0.176 -0.151 :1S 038: 1S -201.646007015 Ry :2S 038: 2S -18.028575298 Ry :2PP038: 2P* -13.622194883 Ry :2P 038: 2P -13.497524793 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.236 -0.027 0.178 0.153 :1S 039: 1S -201.646144530 Ry :2S 039: 2S -18.028714528 Ry :2PP039: 2P* -13.622333936 Ry :2P 039: 2P -13.497663857 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.198 -0.028 -0.126 -0.151 :1S 040: 1S -201.646007029 Ry :2S 040: 2S -18.028575312 Ry :2PP040: 2P* -13.622194897 Ry :2P 040: 2P -13.497524807 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 1.490 -1.490 0.025 0.000 :1S 041: 1S -201.646613227 Ry :2S 041: 2S -18.029214696 Ry :2PP041: 2P* -13.622830691 Ry :2P 041: 2P -13.498160811 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 1.510 -1.510 0.025 0.000 :1S 042: 1S -201.645539216 Ry :2S 042: 2S -18.028076806 Ry :2PP042: 2P* -13.621699720 Ry :2P 042: 2P -13.497029436 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.030 0.018 0.025 0.000 :1S 043: 1S -201.646097995 Ry :2S 043: 2S -18.028667467 Ry :2PP043: 2P* -13.622286929 Ry :2P 043: 2P -13.497616847 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.030 0.016 0.025 0.000 :1S 044: 1S -201.646053254 Ry :2S 044: 2S -18.028622060 Ry :2PP044: 2P* -13.622241591 Ry :2P 044: 2P -13.497571504 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.030 0.018 0.025 0.000 :1S 045: 1S -201.646097993 Ry :2S 045: 2S -18.028667466 Ry :2PP045: 2P* -13.622286928 Ry :2P 045: 2P -13.497616846 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.030 0.016 0.025 0.000 :1S 046: 1S -201.646053250 Ry :2S 046: 2S -18.028622056 Ry :2PP046: 2P* -13.622241587 Ry :2P 046: 2P -13.497571500 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.025 0.001 0.025 0.000 :1S 047: 1S -201.646100522 Ry :2S 047: 2S -18.028669965 Ry :2PP047: 2P* -13.622289429 Ry :2P 047: 2P -13.497619347 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.025 0.001 0.025 0.000 :1S 048: 1S -201.646050566 Ry :2S 048: 2S -18.028619456 Ry :2PP048: 2P* -13.622238979 Ry :2P 048: 2P -13.497568893 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.919 0.919 0.028 0.000 :1S 049: 1S -201.646074932 Ry :2S 049: 2S -18.028644006 Ry :2PP049: 2P* -13.622263509 Ry :2P 049: 2P -13.497593424 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.332 -0.331 0.024 0.000 :1S 050: 1S -201.646075922 Ry :2S 050: 2S -18.028645064 Ry :2PP050: 2P* -13.622264560 Ry :2P 050: 2P -13.497594476 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.921 0.921 0.022 0.000 :1S 051: 1S -201.646074936 Ry :2S 051: 2S -18.028644009 Ry :2PP051: 2P* -13.622263513 Ry :2P 051: 2P -13.497593428 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.332 -0.331 0.025 0.000 :1S 052: 1S -201.646075920 Ry :2S 052: 2S -18.028645062 Ry :2PP052: 2P* -13.622264558 Ry :2P 052: 2P -13.497594474 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.076 0.071 0.025 0.000 :1S 053: 1S -201.646075325 Ry :2S 053: 2S -18.028644489 Ry :2PP053: 2P* -13.622263983 Ry :2P 053: 2P -13.497593898 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.082 -0.078 0.025 0.000 :1S 054: 1S -201.646075586 Ry :2S 054: 2S -18.028644753 Ry :2PP054: 2P* -13.622264246 Ry :2P 054: 2P -13.497594162 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.075 0.071 0.024 0.000 :1S 055: 1S -201.646075325 Ry :2S 055: 2S -18.028644489 Ry :2PP055: 2P* -13.622263983 Ry :2P 055: 2P -13.497593898 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.082 -0.078 0.025 0.000 :1S 056: 1S -201.646075586 Ry :2S 056: 2S -18.028644753 Ry :2PP056: 2P* -13.622264246 Ry :2P 056: 2P -13.497594162 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.920 0.920 0.025 0.003 :1S 057: 1S -201.646074920 Ry :2S 057: 2S -18.028643994 Ry :2PP057: 2P* -13.622263498 Ry :2P 057: 2P -13.497593413 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.332 -0.331 0.025 0.000 :1S 058: 1S -201.646075920 Ry :2S 058: 2S -18.028645063 Ry :2PP058: 2P* -13.622264559 Ry :2P 058: 2P -13.497594474 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.076 0.071 0.025 0.000 :1S 059: 1S -201.646075327 Ry :2S 059: 2S -18.028644490 Ry :2PP059: 2P* -13.622263984 Ry :2P 059: 2P -13.497593900 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.082 -0.078 0.025 0.000 :1S 060: 1S -201.646075586 Ry :2S 060: 2S -18.028644753 Ry :2PP060: 2P* -13.622264247 Ry :2P 060: 2P -13.497594162 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.920 0.920 0.025 -0.003 :1S 061: 1S -201.646074920 Ry :2S 061: 2S -18.028643994 Ry :2PP061: 2P* -13.622263498 Ry :2P 061: 2P -13.497593413 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.332 -0.331 0.025 0.000 :1S 062: 1S -201.646075920 Ry :2S 062: 2S -18.028645063 Ry :2PP062: 2P* -13.622264559 Ry :2P 062: 2P -13.497594474 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.076 0.071 0.025 0.000 :1S 063: 1S -201.646075327 Ry :2S 063: 2S -18.028644490 Ry :2PP063: 2P* -13.622263984 Ry :2P 063: 2P -13.497593900 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.082 -0.078 0.025 0.000 :1S 064: 1S -201.646075586 Ry :2S 064: 2S -18.028644753 Ry :2PP064: 2P* -13.622264247 Ry :2P 064: 2P -13.497594162 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044218 0.000000 823.018046 873.062264 :RTO002: 2 50.044198 0.000000 823.018048 873.062247 :RTO003: 3 50.044192 0.000000 823.018049 873.062241 :RTO004: 4 50.044196 0.000000 823.018048 873.062245 :RTO005: 5 50.044192 0.000000 823.018049 873.062241 :RTO006: 6 50.044196 0.000000 823.018049 873.062245 :RTO007: 7 50.044195 0.000000 823.018048 873.062243 :RTO008: 8 50.044196 0.000000 823.018049 873.062245 :RTO009: 9 50.044193 0.000000 823.018049 873.062241 :RTO010: 10 50.044197 0.000000 823.018048 873.062245 :RTO011: 11 50.044193 0.000000 823.018049 873.062242 :RTO012: 12 50.044197 0.000000 823.018048 873.062245 :RTO013: 13 50.044193 0.000000 823.018049 873.062241 :RTO014: 14 50.044197 0.000000 823.018048 873.062245 :RTO015: 15 50.044193 0.000000 823.018049 873.062241 :RTO016: 16 50.044197 0.000000 823.018048 873.062245 :RTO017: 17 50.045338 0.000000 823.017981 873.063319 :RTO018: 18 50.046774 0.000000 823.017898 873.064672 :RTO019: 19 50.044436 0.000000 823.018035 873.062470 :RTO020: 20 50.043956 0.000000 823.018063 873.062019 :RTO021: 21 50.045338 0.000000 823.017981 873.063319 :RTO022: 22 50.046774 0.000000 823.017898 873.064672 :RTO023: 23 50.044436 0.000000 823.018035 873.062470 :RTO024: 24 50.043956 0.000000 823.018062 873.062019 :RTO025: 25 50.045338 0.000000 823.017981 873.063319 :RTO026: 26 50.046774 0.000000 823.017898 873.064672 :RTO027: 27 50.045338 0.000000 823.017981 873.063319 :RTO028: 28 50.046774 0.000000 823.017898 873.064672 :RTO029: 29 50.044436 0.000000 823.018035 873.062470 :RTO030: 30 50.043956 0.000000 823.018062 873.062019 :RTO031: 31 50.044435 0.000000 823.018035 873.062470 :RTO032: 32 50.043956 0.000000 823.018062 873.062019 :RTO033: 33 25.473590 0.000000 3536.577559 3562.051149 :RTO034: 34 25.473582 0.000000 3536.577579 3562.051161 :RTO035: 35 25.473590 0.000000 3536.577559 3562.051149 :RTO036: 36 25.473582 0.000000 3536.577579 3562.051161 :RTO037: 37 25.473590 0.000000 3536.577559 3562.051149 :RTO038: 38 25.473582 0.000000 3536.577579 3562.051161 :RTO039: 39 25.473590 0.000000 3536.577559 3562.051149 :RTO040: 40 25.473582 0.000000 3536.577579 3562.051161 :RTO041: 41 25.472845 0.000000 3536.577213 3562.050058 :RTO042: 42 25.474319 0.000000 3536.577915 3562.052235 :RTO043: 43 25.473590 0.000000 3536.577565 3562.051155 :RTO044: 44 25.473582 0.000000 3536.577573 3562.051154 :RTO045: 45 25.473590 0.000000 3536.577565 3562.051155 :RTO046: 46 25.473582 0.000000 3536.577573 3562.051154 :RTO047: 47 25.473581 0.000000 3536.577565 3562.051147 :RTO048: 48 25.473589 0.000000 3536.577572 3562.051160 :RTO049: 49 25.473588 0.000000 3536.577570 3562.051157 :RTO050: 50 25.473586 0.000000 3536.577569 3562.051155 :RTO051: 51 25.473588 0.000000 3536.577570 3562.051157 :RTO052: 52 25.473586 0.000000 3536.577569 3562.051155 :RTO053: 53 25.473585 0.000000 3536.577568 3562.051154 :RTO054: 54 25.473585 0.000000 3536.577569 3562.051154 :RTO055: 55 25.473585 0.000000 3536.577569 3562.051154 :RTO056: 56 25.473585 0.000000 3536.577569 3562.051154 :RTO057: 57 25.473588 0.000000 3536.577570 3562.051157 :RTO058: 58 25.473586 0.000000 3536.577569 3562.051155 :RTO059: 59 25.473585 0.000000 3536.577569 3562.051154 :RTO060: 60 25.473585 0.000000 3536.577569 3562.051154 :RTO061: 61 25.473588 0.000000 3536.577569 3562.051157 :RTO062: 62 25.473586 0.000000 3536.577569 3562.051154 :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577568 3562.051153 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003172 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 41 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.201D-08 0.308D-08 0.375D-08 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 9.608E-08 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.559E-08 % :INFO : Dynamic rescale 2.228E+01 1.000E-01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Singular value 3.883E+00 Weight 1.000E+00 Projections 4.690E-08 2.548E-08 :INFO : Singular value 7.245E-01 Weight 1.000E+00 Projections 4.584E-08 -1.521E-07 :INFO : Singular value 7.155E-08 Weight 4.179E-08 Projections -1.396E-07 8.538E-13 :INFO : Bounds 0.844D-01 0.200D+00 0.310D+00 0.844D-01 :DIRM : MEMORY 3/8 RESCALE 22.28 RED 0.897 PRED 1.000 NEXT 0.323 COND 1.29E+00 :DIRP : |BROYD|= 5.716E-08 |PRATT|= 6.400E-09 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 8.085E-08 |PRATT|= 9.060E-09 ANGLE= 11.1 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36224646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.534 0.533 0.025 0.000 partial forces :FOR002: 2.ATOM 0.989 0.989 0.026 0.000 partial forces :FOR003: 3.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR004: 4.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR005: 5.ATOM 0.026 -0.001 0.026 0.000 partial forces :FOR006: 6.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR007: 7.ATOM 0.046 -0.038 0.026 0.000 partial forces :FOR008: 8.ATOM 0.046 0.038 0.026 0.000 partial forces :FOR009: 9.ATOM 0.132 -0.130 0.025 -0.001 partial forces :FOR010: 10.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR011: 11.ATOM 0.133 -0.130 0.027 -0.001 partial forces :FOR012: 12.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR013: 13.ATOM 0.132 -0.130 0.025 0.001 partial forces :FOR014: 14.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR015: 15.ATOM 0.133 -0.130 0.027 0.001 partial forces :FOR016: 16.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR017: 17.ATOM 0.509 0.076 0.026 0.503 partial forces :FOR018: 18.ATOM 0.506 0.077 0.026 -0.499 partial forces :FOR019: 19.ATOM 0.027 -0.002 0.026 -0.006 partial forces :FOR020: 20.ATOM 0.027 -0.001 0.026 0.006 partial forces :FOR021: 21.ATOM 0.509 0.076 0.026 -0.503 partial forces :FOR022: 22.ATOM 0.506 0.077 0.026 0.499 partial forces :FOR023: 23.ATOM 0.027 -0.002 0.026 0.006 partial forces :FOR024: 24.ATOM 0.027 -0.001 0.026 -0.006 partial forces :FOR025: 25.ATOM 0.533 0.076 0.528 0.000 partial forces :FOR026: 26.ATOM 0.480 0.077 -0.474 0.000 partial forces :FOR027: 27.ATOM 0.483 0.076 -0.477 0.000 partial forces :FOR028: 28.ATOM 0.530 0.076 0.525 0.000 partial forces :FOR029: 29.ATOM 0.018 -0.002 0.018 0.000 partial forces :FOR030: 30.ATOM 0.031 -0.001 0.031 0.000 partial forces :FOR031: 31.ATOM 0.032 -0.002 0.032 0.000 partial forces :FOR032: 32.ATOM 0.019 -0.001 0.019 0.000 partial forces :FOR033: 33.ATOM 0.013 -0.002 -0.003 -0.012 partial forces :FOR034: 34.ATOM 0.023 -0.002 0.020 0.011 partial forces :FOR035: 35.ATOM 0.024 -0.002 0.021 -0.012 partial forces :FOR036: 36.ATOM 0.011 -0.002 -0.002 0.011 partial forces :FOR037: 37.ATOM 0.013 -0.002 -0.003 0.012 partial forces :FOR038: 38.ATOM 0.023 -0.002 0.020 -0.011 partial forces :FOR039: 39.ATOM 0.024 -0.002 0.021 0.012 partial forces :FOR040: 40.ATOM 0.011 -0.002 -0.002 -0.011 partial forces :FOR041: 41.ATOM 0.394 0.394 0.009 0.000 partial forces :FOR042: 42.ATOM 0.371 0.371 0.009 0.000 partial forces :FOR043: 43.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR044: 44.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR045: 45.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR046: 46.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR047: 47.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR048: 48.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR049: 49.ATOM 0.024 0.023 0.008 0.000 partial forces :FOR050: 50.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR051: 51.ATOM 0.026 0.024 0.010 0.000 partial forces :FOR052: 52.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR053: 53.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR054: 54.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR055: 55.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR056: 56.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR057: 57.ATOM 0.026 0.024 0.009 -0.001 partial forces :FOR058: 58.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR059: 59.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR060: 60.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR061: 61.ATOM 0.026 0.024 0.009 0.001 partial forces :FOR062: 62.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR063: 63.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR064: 64.ATOM 0.011 -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.533 0.025 0.000 partial forces :FCA002: 2.ATOM 0.989 0.026 0.000 partial forces :FCA003: 3.ATOM 0.000 0.026 0.000 partial forces :FCA004: 4.ATOM 0.026 0.026 0.000 partial forces :FCA005: 5.ATOM -0.001 0.026 0.000 partial forces :FCA006: 6.ATOM 0.026 0.026 0.000 partial forces :FCA007: 7.ATOM -0.038 0.026 0.000 partial forces :FCA008: 8.ATOM 0.038 0.026 0.000 partial forces :FCA009: 9.ATOM -0.130 0.025 -0.001 partial forces :FCA010: 10.ATOM 0.104 0.026 0.000 partial forces :FCA011: 11.ATOM -0.130 0.027 -0.001 partial forces :FCA012: 12.ATOM 0.104 0.025 0.000 partial forces :FCA013: 13.ATOM -0.130 0.025 0.001 partial forces :FCA014: 14.ATOM 0.104 0.026 0.000 partial forces :FCA015: 15.ATOM -0.130 0.027 0.001 partial forces :FCA016: 16.ATOM 0.104 0.025 0.000 partial forces :FCA017: 17.ATOM 0.076 0.026 0.503 partial forces :FCA018: 18.ATOM 0.077 0.026 -0.499 partial forces :FCA019: 19.ATOM -0.002 0.026 -0.006 partial forces :FCA020: 20.ATOM -0.001 0.026 0.006 partial forces :FCA021: 21.ATOM 0.076 0.026 -0.503 partial forces :FCA022: 22.ATOM 0.077 0.026 0.499 partial forces :FCA023: 23.ATOM -0.002 0.026 0.006 partial forces :FCA024: 24.ATOM -0.001 0.026 -0.006 partial forces :FCA025: 25.ATOM 0.076 0.528 0.000 partial forces :FCA026: 26.ATOM 0.077 -0.474 0.000 partial forces :FCA027: 27.ATOM 0.076 -0.477 0.000 partial forces :FCA028: 28.ATOM 0.076 0.525 0.000 partial forces :FCA029: 29.ATOM -0.002 0.018 0.000 partial forces :FCA030: 30.ATOM -0.001 0.031 0.000 partial forces :FCA031: 31.ATOM -0.002 0.032 0.000 partial forces :FCA032: 32.ATOM -0.001 0.019 0.000 partial forces :FCA033: 33.ATOM -0.002 -0.003 -0.012 partial forces :FCA034: 34.ATOM -0.002 0.020 0.011 partial forces :FCA035: 35.ATOM -0.002 0.021 -0.012 partial forces :FCA036: 36.ATOM -0.002 -0.002 0.011 partial forces :FCA037: 37.ATOM -0.002 -0.003 0.012 partial forces :FCA038: 38.ATOM -0.002 0.020 -0.011 partial forces :FCA039: 39.ATOM -0.002 0.021 0.012 partial forces :FCA040: 40.ATOM -0.002 -0.002 -0.011 partial forces :FCA041: 41.ATOM 0.394 0.009 0.000 partial forces :FCA042: 42.ATOM 0.371 0.009 0.000 partial forces :FCA043: 43.ATOM 0.002 0.009 0.000 partial forces :FCA044: 44.ATOM 0.001 0.009 0.000 partial forces :FCA045: 45.ATOM 0.002 0.009 0.000 partial forces :FCA046: 46.ATOM 0.001 0.009 0.000 partial forces :FCA047: 47.ATOM 0.000 0.009 0.000 partial forces :FCA048: 48.ATOM 0.000 0.009 0.000 partial forces :FCA049: 49.ATOM 0.023 0.008 0.000 partial forces :FCA050: 50.ATOM -0.026 0.009 0.000 partial forces :FCA051: 51.ATOM 0.024 0.010 0.000 partial forces :FCA052: 52.ATOM -0.026 0.009 0.000 partial forces :FCA053: 53.ATOM 0.005 0.009 0.000 partial forces :FCA054: 54.ATOM -0.006 0.009 0.000 partial forces :FCA055: 55.ATOM 0.005 0.009 0.000 partial forces :FCA056: 56.ATOM -0.006 0.009 0.000 partial forces :FCA057: 57.ATOM 0.024 0.009 -0.001 partial forces :FCA058: 58.ATOM -0.026 0.009 0.000 partial forces :FCA059: 59.ATOM 0.005 0.009 0.000 partial forces :FCA060: 60.ATOM -0.006 0.009 0.000 partial forces :FCA061: 61.ATOM 0.024 0.009 0.001 partial forces :FCA062: 62.ATOM -0.026 0.009 0.000 partial forces :FCA063: 63.ATOM 0.005 0.009 0.000 partial forces :FCA064: 64.ATOM -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.533000000 0.025000000 0.000000000 partial forces :FGL002: 2.ATOM 0.989000000 0.026000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL004: 4.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL005: 5.ATOM -0.001000000 0.026000000 0.000000000 partial forces :FGL006: 6.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL007: 7.ATOM -0.038000000 0.026000000 0.000000000 partial forces :FGL008: 8.ATOM 0.038000000 0.026000000 0.000000000 partial forces :FGL009: 9.ATOM -0.130000000 0.025000000 -0.001000000 partial forces :FGL010: 10.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL011: 11.ATOM -0.130000000 0.027000000 -0.001000000 partial forces :FGL012: 12.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL013: 13.ATOM -0.130000000 0.025000000 0.001000000 partial forces :FGL014: 14.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL015: 15.ATOM -0.130000000 0.027000000 0.001000000 partial forces :FGL016: 16.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL017: 17.ATOM 0.076000000 0.026000000 0.503000000 partial forces :FGL018: 18.ATOM 0.077000000 0.026000000 -0.499000000 partial forces :FGL019: 19.ATOM -0.002000000 0.026000000 -0.006000000 partial forces :FGL020: 20.ATOM -0.001000000 0.026000000 0.006000000 partial forces :FGL021: 21.ATOM 0.076000000 0.026000000 -0.503000000 partial forces :FGL022: 22.ATOM 0.077000000 0.026000000 0.499000000 partial forces :FGL023: 23.ATOM -0.002000000 0.026000000 0.006000000 partial forces :FGL024: 24.ATOM -0.001000000 0.026000000 -0.006000000 partial forces :FGL025: 25.ATOM 0.076000000 0.528000000 0.000000000 partial forces :FGL026: 26.ATOM 0.077000000 -0.474000000 0.000000000 partial forces :FGL027: 27.ATOM 0.076000000 -0.477000000 0.000000000 partial forces :FGL028: 28.ATOM 0.076000000 0.525000000 0.000000000 partial forces :FGL029: 29.ATOM -0.002000000 0.018000000 0.000000000 partial forces :FGL030: 30.ATOM -0.001000000 0.031000000 0.000000000 partial forces :FGL031: 31.ATOM -0.002000000 0.032000000 0.000000000 partial forces :FGL032: 32.ATOM -0.001000000 0.019000000 0.000000000 partial forces :FGL033: 33.ATOM -0.002000000 -0.003000000 -0.012000000 partial forces :FGL034: 34.ATOM -0.002000000 0.020000000 0.011000000 partial forces :FGL035: 35.ATOM -0.002000000 0.021000000 -0.012000000 partial forces :FGL036: 36.ATOM -0.002000000 -0.002000000 0.011000000 partial forces :FGL037: 37.ATOM -0.002000000 -0.003000000 0.012000000 partial forces :FGL038: 38.ATOM -0.002000000 0.020000000 -0.011000000 partial forces :FGL039: 39.ATOM -0.002000000 0.021000000 0.012000000 partial forces :FGL040: 40.ATOM -0.002000000 -0.002000000 -0.011000000 partial forces :FGL041: 41.ATOM 0.394000000 0.009000000 0.000000000 partial forces :FGL042: 42.ATOM 0.371000000 0.009000000 0.000000000 partial forces :FGL043: 43.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL044: 44.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL045: 45.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL046: 46.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL047: 47.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL048: 48.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL049: 49.ATOM 0.023000000 0.008000000 0.000000000 partial forces :FGL050: 50.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL051: 51.ATOM 0.024000000 0.010000000 0.000000000 partial forces :FGL052: 52.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL053: 53.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL054: 54.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL055: 55.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL056: 56.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL057: 57.ATOM 0.024000000 0.009000000 -0.001000000 partial forces :FGL058: 58.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL059: 59.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL060: 60.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL061: 61.ATOM 0.024000000 0.009000000 0.001000000 partial forces :FGL062: 62.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL063: 63.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL064: 64.ATOM -0.006000000 0.009000000 0.000000000 partial forces --------- :ITE034: 34. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00053 *10**21 V / m**2 V20 TOT/SRF= 0.00034 -0.00001 V22 TOT/SRF= -0.00033 0.00002 V22M TOT/SRF= -0.00003 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00053 -0.00003 0.00000 -0.00053 0.00000 0.00000 -0.00003 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 0.00040 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0463 0.0000 0.0463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.6 :ETA001: ASYMM. ETA = 0.49537 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9629 0.0000 -0.9629 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 43.9 :ETA002: ASYMM. ETA = 0.01221 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16082E+00 :EFG003: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0186 0.0000 -0.0186 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.05917 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.3 :ETA004: ASYMM. ETA = 0.01798 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00017 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0450 0.0000 0.0450 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 2.6 :ETA005: ASYMM. ETA = 0.00452 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0030 -0.0030 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.2 :ETA006: ASYMM. ETA = 0.00987 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0312 0.0000 0.0312 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 1.8 :ETA007: ASYMM. ETA = 0.00852 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 -0.0008 0.0008 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00530 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 -0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 -0.7499 0.8861 0.1526 1.0000 0.2894 1.0000 -0.4709 :ANG009: ANGLE WITH OLD X-AXIS = 40.8 :ETA009: ASYMM. ETA = 0.95590 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 0.0879 -0.9350 1.0000 0.0079 -0.0805 -0.0895 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.0 :ETA010: ASYMM. ETA = 0.26040 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 -0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 0.7502 -0.8864 -0.1528 1.0000 0.2891 1.0000 0.4712 :ANG011: ANGLE WITH OLD X-AXIS = 40.8 :ETA011: ASYMM. ETA = 0.95740 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 0.0879 0.9351 1.0000 -0.0080 -0.0805 0.0896 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 43.0 :ETA012: ASYMM. ETA = 0.26161 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16082E+00 :EFG013: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 -0.7499 0.8861 -0.1526 1.0000 -0.2894 1.0000 0.4709 :ANG013: ANGLE WITH OLD X-AXIS = 40.8 :ETA013: ASYMM. ETA = 0.95590 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16082E+00 :EFG014: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0879 -0.9350 1.0000 -0.0079 0.0805 0.0895 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 43.0 :ETA014: ASYMM. ETA = 0.26040 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16082E+00 :EFG015: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 0.7502 -0.8864 0.1528 1.0000 -0.2891 1.0000 -0.4712 :ANG015: ANGLE WITH OLD X-AXIS = 40.8 :ETA015: ASYMM. ETA = 0.95740 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16082E+00 :EFG016: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 -0.0879 0.9351 1.0000 0.0080 0.0805 -0.0896 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 43.0 :ETA016: ASYMM. ETA = 0.26161 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16067E+00 :EFG017: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.1034 0.0001 -0.0001 0.0000 1.0000 -0.1034 1.0000 0.0000 :ANG017: ANGLE WITH OLD X-AXIS = 5.9 :ETA017: ASYMM. ETA = 0.30617 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16098E+00 :EFG018: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1270 -0.0001 0.0001 0.0000 1.0000 0.1270 1.0000 0.0000 :ANG018: ANGLE WITH OLD X-AXIS = 7.2 :ETA018: ASYMM. ETA = 0.38998 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16079E+00 :EFG019: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0007 0.0000 0.0000 0.0000 1.0000 0.0007 1.0000 0.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.36543 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16086E+00 :EFG020: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0056 0.0000 0.0000 0.0000 1.0000 0.0056 1.0000 0.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.3 :ETA020: ASYMM. ETA = 0.10060 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16067E+00 :EFG021: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 -0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 -0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1034 0.0001 -0.0001 0.0000 1.0000 0.1034 1.0000 0.0000 :ANG021: ANGLE WITH OLD X-AXIS = 5.9 :ETA021: ASYMM. ETA = 0.30617 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16098E+00 :EFG022: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 -0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 -0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 0.1270 -0.0001 0.0001 0.0000 1.0000 -0.1270 1.0000 0.0000 :ANG022: ANGLE WITH OLD X-AXIS = 7.2 :ETA022: ASYMM. ETA = 0.38998 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16079E+00 :EFG023: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 0.0000 0.0000 1.0000 -0.0007 1.0000 0.0000 :ANG023: ANGLE WITH OLD X-AXIS = 0.0 :ETA023: ASYMM. ETA = 0.36543 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16086E+00 :EFG024: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 0.0000 0.0000 1.0000 -0.0056 1.0000 0.0000 :ANG024: ANGLE WITH OLD X-AXIS = 0.3 :ETA024: ASYMM. ETA = 0.10060 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16067E+00 :EFG025: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00029 0.00000 -0.00113 0.00000 0.00000 0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.1143 0.0000 -0.1143 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG025: ANGLE WITH OLD X-AXIS = 6.5 :ETA025: ASYMM. ETA = 0.54585 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16098E+00 :EFG026: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00029 0.00000 0.00094 0.00000 0.00000 0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG026: ANGLE WITH OLD X-AXIS = 6.5 :ETA026: ASYMM. ETA = 0.16020 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16067E+00 :EFG027: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 -0.00029 0.00000 -0.00113 0.00000 0.00000 -0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG027: ANGLE WITH OLD X-AXIS = 6.5 :ETA027: ASYMM. ETA = 0.54639 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16098E+00 :EFG028: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 -0.00029 0.00000 0.00094 0.00000 0.00000 -0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 0.1138 0.0000 -0.1138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG028: ANGLE WITH OLD X-AXIS = 6.5 :ETA028: ASYMM. ETA = 0.16052 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16079E+00 :EFG029: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0013 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG029: ANGLE WITH OLD X-AXIS = 0.1 :ETA029: ASYMM. ETA = 0.43165 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16086E+00 :EFG030: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG030: ANGLE WITH OLD X-AXIS = 0.1 :ETA030: ASYMM. ETA = 0.68674 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16079E+00 :EFG031: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG031: ANGLE WITH OLD X-AXIS = 0.1 :ETA031: ASYMM. ETA = 0.43172 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16086E+00 :EFG032: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0012 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG032: ANGLE WITH OLD X-AXIS = 0.1 :ETA032: ASYMM. ETA = 0.68631 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24795E+00 :EFG033: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 0.00053 0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1680 0.1149 -0.1516 0.8190 1.0000 -0.0438 1.0000 -0.8383 :ANG033: ANGLE WITH OLD X-AXIS = 11.5 :ETA033: ASYMM. ETA = 0.23508 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24810E+00 :EFG034: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 0.00053 0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 0.4106 0.3391 1.0000 -0.7336 -0.1619 0.8184 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 24.7 :ETA034: ASYMM. ETA = 0.07676 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24795E+00 :EFG035: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 -0.00053 0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1679 -0.1151 0.1517 -0.8190 1.0000 -0.0437 1.0000 0.8383 :ANG035: ANGLE WITH OLD X-AXIS = 11.5 :ETA035: ASYMM. ETA = 0.23515 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24810E+00 :EFG036: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 -0.00053 0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 0.4092 -0.3383 1.0000 0.7340 -0.1609 -0.8185 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 24.6 :ETA036: ASYMM. ETA = 0.07675 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24795E+00 :EFG037: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 0.00053 -0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 -0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1680 0.1149 -0.1516 -0.8190 1.0000 0.0438 1.0000 0.8383 :ANG037: ANGLE WITH OLD X-AXIS = 11.5 :ETA037: ASYMM. ETA = 0.23508 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24810E+00 :EFG038: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 0.00053 -0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 -0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 -0.4106 0.3391 1.0000 0.7336 0.1619 -0.8184 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 24.7 :ETA038: ASYMM. ETA = 0.07676 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24795E+00 :EFG039: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 -0.00053 -0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 -0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1679 -0.1151 0.1517 0.8190 1.0000 0.0437 1.0000 -0.8383 :ANG039: ANGLE WITH OLD X-AXIS = 11.5 :ETA039: ASYMM. ETA = 0.23515 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24810E+00 :EFG040: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 -0.00053 -0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 -0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 -0.4092 -0.3383 1.0000 -0.7340 0.1609 0.8185 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 24.6 :ETA040: ASYMM. ETA = 0.07675 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24722E+00 :EFG041: EFG = -0.00288 *10**21 V / m**2 V20 TOT/SRF= 0.00167 -0.00051 V22 TOT/SRF= -0.00191 0.00088 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00288 0.00000 0.00000 -0.00288 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 0.00094 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 0.00193 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG041: ANGLE WITH OLD X-AXIS = 0.0 :ETA041: ASYMM. ETA = 0.34279 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24883E+00 :EFG042: EFG = 0.00124 *10**21 V / m**2 V20 TOT/SRF= -0.00012 0.00050 V22 TOT/SRF= 0.00117 -0.00086 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00124 -0.00001 0.00000 0.00124 0.00000 0.00000 -0.00001 -0.00111 0.00000 0.00000 -0.00111 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0024 0.0000 -0.0024 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG042: ANGLE WITH OLD X-AXIS = 0.1 :ETA042: ASYMM. ETA = 0.78602 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24800E+00 :EFG043: EFG = -0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00085 0.00000 V22 TOT/SRF= -0.00100 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 0.00098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG043: ANGLE WITH OLD X-AXIS = 0.0 :ETA043: ASYMM. ETA = 0.31214 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24805E+00 :EFG044: EFG = -0.00108 *10**21 V / m**2 V20 TOT/SRF= 0.00026 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 -0.00108 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG044: ANGLE WITH OLD X-AXIS = 0.0 :ETA044: ASYMM. ETA = 0.44975 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24800E+00 :EFG045: EFG = 0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00129 0.00001 V22 TOT/SRF= -0.00074 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG045: ANGLE WITH OLD X-AXIS = 0.0 :ETA045: ASYMM. ETA = 0.99518 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24805E+00 :EFG046: EFG = 0.00078 *10**21 V / m**2 V20 TOT/SRF= -0.00008 -0.00002 V22 TOT/SRF= 0.00073 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG046: ANGLE WITH OLD X-AXIS = 0.0 :ETA046: ASYMM. ETA = 0.75142 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24800E+00 :EFG047: EFG = -0.00113 *10**21 V / m**2 V20 TOT/SRF= 0.00091 0.00000 V22 TOT/SRF= -0.00060 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 0.00106 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG047: ANGLE WITH OLD X-AXIS = 0.0 :ETA047: ASYMM. ETA = 0.86806 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24805E+00 :EFG048: EFG = -0.00072 *10**21 V / m**2 V20 TOT/SRF= 0.00022 -0.00001 V22 TOT/SRF= 0.00060 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00047 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 -0.00072 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG048: ANGLE WITH OLD X-AXIS = 0.0 :ETA048: ASYMM. ETA = 0.29107 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24803E+00 :EFG049: EFG = -0.01445 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= -0.01414 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 -0.01414 0.00000 -0.01445 0.00000 0.00000 -0.01414 -0.00038 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 0.9948 1.0000 0.0000 1.0000 -0.9948 0.0000 0.0000 0.0000 1.0000 :ANG049: ANGLE WITH OLD X-AXIS = 45.2 :ETA049: ASYMM. ETA = 0.91447 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24803E+00 :EFG050: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00377 0.00000 -0.00408 0.00000 0.00000 0.00377 -0.00035 0.00000 0.00000 0.00346 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG -0.9915 1.0000 0.0000 1.0000 0.9915 0.0000 0.0000 0.0000 1.0000 :ANG050: ANGLE WITH OLD X-AXIS = 134.8 :ETA050: ASYMM. ETA = 0.69169 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24803E+00 :EFG051: EFG = -0.01452 *10**21 V / m**2 V20 TOT/SRF= 0.00053 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= 0.01421 0.00041 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.01421 0.00000 -0.01452 0.00000 0.00000 0.01421 -0.00038 0.00000 0.00000 0.01391 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG -0.9948 1.0000 0.0000 1.0000 0.9948 0.0000 0.0000 0.0000 1.0000 :ANG051: ANGLE WITH OLD X-AXIS = 134.9 :ETA051: ASYMM. ETA = 0.91509 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24803E+00 :EFG052: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00377 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00377 0.00000 -0.00408 0.00000 0.00000 -0.00377 -0.00035 0.00000 0.00000 0.00345 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 0.9915 1.0000 0.0000 1.0000 -0.9915 0.0000 0.0000 0.0000 1.0000 :ANG052: ANGLE WITH OLD X-AXIS = 45.2 :ETA052: ASYMM. ETA = 0.69158 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24803E+00 :EFG053: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00014 0.00000 -0.00046 0.00000 0.00000 0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG -0.9600 1.0000 0.0000 1.0000 0.9600 0.0000 0.0000 0.0000 1.0000 :ANG053: ANGLE WITH OLD X-AXIS = 133.8 :ETA053: ASYMM. ETA = 0.41505 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24803E+00 :EFG054: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 -0.00006 0.00000 -0.00039 0.00000 0.00000 -0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9859 0.0000 0.9859 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG054: ANGLE WITH OLD X-AXIS = 44.6 :ETA054: ASYMM. ETA = 0.19671 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24803E+00 :EFG055: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= -0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 -0.00014 0.00000 -0.00046 0.00000 0.00000 -0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 0.9601 1.0000 0.0000 1.0000 -0.9601 0.0000 0.0000 0.0000 1.0000 :ANG055: ANGLE WITH OLD X-AXIS = 46.2 :ETA055: ASYMM. ETA = 0.41567 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24803E+00 :EFG056: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00006 0.00000 -0.00039 0.00000 0.00000 0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 0.9857 0.0000 -0.9857 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG056: ANGLE WITH OLD X-AXIS = 44.6 :ETA056: ASYMM. ETA = 0.19663 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24803E+00 :EFG057: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.01416 -0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 -0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 -0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG -0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 0.9711 0.0000 :ANG057: ANGLE WITH OLD X-AXIS = 134.2 :ETA057: ASYMM. ETA = 0.94943 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24803E+00 :EFG058: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00377 0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG 0.8858 1.0000 0.0000 0.0001 -0.0002 1.0000 1.0000 -0.8858 -0.0001 :ANG058: ANGLE WITH OLD X-AXIS = 48.5 :ETA058: ASYMM. ETA = 0.82311 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24803E+00 :EFG059: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 -0.1369 0.0043 :ANG059: ANGLE WITH OLD X-AXIS = 82.2 :ETA059: ASYMM. ETA = 0.01449 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24803E+00 :EFG060: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 -0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 -0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0653 0.0054 -0.0054 0.0000 1.0000 0.0653 1.0000 0.0004 :ANG060: ANGLE WITH OLD X-AXIS = 3.8 :ETA060: ASYMM. ETA = 0.01211 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24803E+00 :EFG061: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.01416 0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG 0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 -0.9711 0.0000 :ANG061: ANGLE WITH OLD X-AXIS = 45.8 :ETA061: ASYMM. ETA = 0.94943 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24803E+00 :EFG062: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00377 -0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 -0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 -0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG -0.8858 1.0000 0.0000 -0.0001 -0.0002 1.0000 1.0000 0.8858 0.0001 :ANG062: ANGLE WITH OLD X-AXIS = 131.5 :ETA062: ASYMM. ETA = 0.82311 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24803E+00 :EFG063: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 -0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 -0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG -0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 0.1369 -0.0043 :ANG063: ANGLE WITH OLD X-AXIS = 97.8 :ETA063: ASYMM. ETA = 0.01449 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24803E+00 :EFG064: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0653 0.0054 -0.0054 0.0000 1.0000 -0.0653 1.0000 -0.0004 :ANG064: ANGLE WITH OLD X-AXIS = 3.8 :ETA064: ASYMM. ETA = 0.01211 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.598 1.598 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.406 1.406 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.060 -0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.060 0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.180 -0.178 0.028 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.181 -0.178 0.030 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.180 -0.178 0.028 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.181 -0.178 0.030 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.704 0.097 0.029 0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.700 0.098 0.029 -0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.030 -0.002 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.030 -0.001 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.704 0.097 0.029 -0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.700 0.098 0.029 0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.030 -0.002 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.030 -0.001 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.732 0.097 0.725 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.671 0.098 -0.664 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.675 0.096 -0.668 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.727 0.097 0.721 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.020 -0.002 0.019 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.037 -0.001 0.037 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.038 -0.002 0.038 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.020 -0.001 0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 0.190 0.025 0.125 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.211 0.026 -0.156 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.212 0.025 -0.157 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.189 0.026 0.124 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.190 0.025 0.125 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.211 0.026 -0.156 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.212 0.025 -0.157 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.189 0.026 0.124 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 1.884 1.884 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 1.881 1.881 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.896 -0.896 -0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.305 0.305 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.897 -0.897 -0.012 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.068 -0.066 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.897 -0.896 -0.016 -0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.897 -0.896 -0.016 0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.074 0.072 -0.016 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214005E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214005E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212726E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212726E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212610E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212610E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212550E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212550E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212580E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212580E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212580E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212580E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212580E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212580E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212857E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212857E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212580E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212580E-04 :DEN : DENSITY INTEGRAL = -17782.19947466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 :EIG00011: -3.7371422 -3.7371418 -3.7371369 -3.7371364 -3.7371357 :EIG00016: -3.7371338 -3.7371317 -3.7371309 -3.7371289 -3.7371288 :EIG00021: -3.7371272 -3.7371271 -3.7371201 -3.7371196 -3.7371039 :EIG00026: -3.7371006 -3.7371001 -3.7370942 -3.7369711 -3.7369633 :EIG00031: -3.7369628 -3.7369554 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-1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 :EIG00116: -1.6727471 -1.6727429 -1.6727239 -1.6727203 -1.6727138 :EIG00121: -1.6726874 -1.6726781 -1.6726665 -1.6726416 -1.6726333 :EIG00126: -1.6725919 -1.6725884 -1.6725797 -1.0635827 -1.0565656 :EIG00131: -1.0565039 -1.0564493 -1.0511841 -1.0511226 -1.0510680 :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 :EIG00166: -0.2512558 -0.2512540 -0.2491983 -0.2491336 -0.2490732 :EIG00171: -0.2484871 -0.2484637 -0.2484356 -0.2484337 -0.2484028 :EIG00176: -0.2483826 -0.2406019 -0.2406001 -0.2405581 -0.2405562 :EIG00181: -0.2405155 -0.2405139 -0.2379202 -0.2378805 -0.2378379 :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 :EIG00216: -0.1791621 -0.1791615 -0.1791599 -0.1749148 -0.1749129 :EIG00221: -0.1749118 -0.1717405 -0.1717381 -0.1717375 -0.1693715 :EIG00226: -0.1693446 -0.1693102 -0.1678547 -0.1678144 -0.1677786 :EIG00231: -0.1667660 -0.1667312 -0.1667043 -0.1664305 -0.1654850 :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 :EIG00266: 0.4179002 0.4179031 0.4186762 0.4187121 0.4187435 :EIG00271: 0.4272719 0.4272745 0.4272857 0.4525940 0.4525996 :EIG00276: 0.4526354 0.4526390 0.4526754 0.4526811 0.4770384 :EIG00281: 0.4770433 0.4770608 0.4775417 0.4775860 0.4776282 :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289141 0.5289475 0.5289522 0.5289875 0.5290070 :EIG00301: 0.5470184 0.5470367 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 :EIG00316: 0.5848912 0.5849107 0.5849379 0.5849422 0.5849690 :EIG00321: 0.5849874 0.5938239 0.5938357 0.5938484 0.5957997 :EIG00326: 0.5958114 0.5958446 0.5958517 0.5958854 0.5958970 :EIG00331: 0.6022382 0.6022680 0.6023005 0.6044950 0.6123083 :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 :EIG00366: 0.7269786 0.7269804 0.7269976 0.7270209 0.7292374 :EIG00371: 0.7292574 0.7292775 0.7378810 0.7378931 0.7378984 :EIG00376: 0.7379050 0.7379129 0.7379253 0.7613244 0.7613595 :EIG00381: 0.7613982 0.7764079 0.7764300 0.7764552 0.7941742 :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 :EIG00416: 0.9049856 0.9231119 0.9231312 0.9272029 0.9272076 :EIG00421: 0.9272252 0.9273783 0.9274224 0.9274692 0.9396275 :EIG00426: 0.9396394 0.9396506 0.9530221 0.9530630 0.9531078 :EIG00431: 0.9582221 1.0124866 1.0198867 1.0199158 1.0199321 :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 :EIG00466: 1.0701420 1.0701599 1.0701621 1.0803983 1.0804709 :EIG00471: 1.0805401 1.0931006 1.0931031 1.0931091 1.0951185 :EIG00476: 1.0999072 1.0999099 1.0999130 1.1062906 1.1062967 :EIG00481: 1.1063024 1.1287276 1.1287492 1.1287689 1.1318573 :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 :EIG00516: 1.2182400 1.2182515 1.2185931 1.2186038 1.2186180 :EIG00521: 1.2397407 1.2397770 1.2398109 1.2454130 1.2454408 :EIG00526: 1.2454696 1.2484263 1.2484491 1.2484700 1.2614940 :EIG00531: 1.2615096 1.2615480 1.2615491 1.2615930 1.2616082 :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376477 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 :EIG00566: 1.3436207 1.3436274 1.3513689 1.3514023 1.3514414 :EIG00571: 1.3559552 1.3559899 1.3560276 1.3747905 1.3748165 :EIG00576: 1.3748434 1.4031669 1.4031708 1.4032000 1.4032019 :EIG00581: 1.4032271 1.4032385 1.4033972 1.4034431 1.4034941 :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 :EIG00616: 1.4963844 1.4963984 1.4964060 1.5147519 1.5147718 :EIG00621: 1.5147974 1.5179064 1.5179325 1.5179510 1.5184173 :EIG00626: 1.5184424 1.5184496 1.5365714 1.5365771 1.5366201 :EIG00631: 1.5366258 1.5366738 1.5366821 1.5596839 1.5597097 :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 :EIG00666: 1.6484367 1.6484641 1.6502069 1.6502104 1.6502186 :EIG00671: 1.6703411 1.6703511 1.6703593 1.6726171 1.6726724 :EIG00676: 1.6726907 1.6727002 1.6727137 1.6727664 1.6894605 :EIG00681: 1.6998756 1.6998969 1.7093100 1.7093283 1.7093740 :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 :EIG00716: 1.8154775 1.8154912 1.8155113 1.8161040 1.8161476 :EIG00721: 1.8161836 1.8229705 1.8229991 1.8230234 1.8245379 :EIG00726: 1.8246468 1.8247525 1.8287494 1.8287700 1.8287926 :EIG00731: 1.8288100 1.8288206 1.8288436 1.8385566 1.8385697 :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 :EIG00766: 1.9244052 1.9244162 1.9244211 1.9323588 1.9323875 :EIG00771: 1.9324050 1.9341708 1.9341870 1.9355141 1.9355929 :EIG00776: 1.9356069 1.9356175 1.9356315 1.9357070 1.9548808 :EIG00781: 1.9549032 1.9549486 1.9549500 1.9549978 1.9550199 :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 :EIG00816: 2.0735491 2.0735710 2.0778366 2.0778443 2.0778555 :EIG00821: 2.0797683 2.0798229 2.0798658 2.0812044 2.0812446 :EIG00826: 2.0812859 2.0910643 2.0910779 2.0911242 2.0911319 :EIG00831: 2.0911782 2.0911935 2.1074457 2.1074579 2.1074742 :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 :EIG00866: 2.1817554 2.1817812 2.1919942 2.1920055 2.1920226 :EIG00871: 2.1920272 2.1920429 2.1920552 2.2029699 2.2029952 :EIG00876: 2.2030305 2.2053693 2.2054318 2.2054895 2.2203274 :EIG00881: 2.2203372 2.2203446 2.2334998 2.2335035 2.2335049 :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 :EIG00916: 2.3001176 2.3001679 2.3001722 2.3001734 2.3001795 :EIG00921: 2.3002413 2.3094622 2.3094724 2.3094850 2.3274057 :EIG00926: 2.3274816 2.3275567 2.3439081 2.3439979 2.3440880 :EIG00931: 2.3707874 2.3707933 2.3707999 2.3756440 2.3756799 :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 :EIG00966: 2.4238277 2.4312168 2.4313075 2.4313224 2.4313342 :EIG00971: 2.4313496 2.4314475 2.4375710 2.4376661 2.4376784 :EIG00976: 2.4376816 2.4376898 2.4377822 2.4382988 2.4383443 :EIG00981: 2.4383953 2.4694056 2.4694312 2.4694900 2.4694938 :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154550 -0.154550 2.00000000 :BAN00247: 247 -0.154520 -0.154520 2.00000000 :BAN00248: 248 -0.154491 -0.154491 2.00000000 :BAN00249: 249 -0.153861 -0.153861 2.00000000 :BAN00250: 250 -0.153800 -0.153800 2.00000000 :BAN00251: 251 -0.153736 -0.153736 2.00000000 :BAN00252: 252 -0.151693 -0.151693 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151633 -0.151633 2.00000000 :BAN00255: 255 -0.143226 -0.143226 2.00000000 :BAN00256: 256 -0.143225 -0.143225 2.00000000 :BAN00257: 257 0.263327 0.263327 0.00000000 :BAN00258: 258 0.335853 0.335853 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335921 0.335921 0.00000000 :BAN00261: 261 0.381414 0.381414 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00058 -0.00003 0.00015 0.00042 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00009 0.00000 -0.00010 0.00018 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ004: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00009 0.00000 -0.00009 0.00017 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ006: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ014: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ016: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ018: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00035 0.00000 0.00022 0.00013 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ020: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00035 0.00000 0.00022 0.00013 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00100 0.00022 0.00125 -0.00025 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ026: 0.00082 0.00021 -0.00142 0.00061 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00100 -0.00021 0.00125 -0.00025 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ028: 0.00082 -0.00021 -0.00142 0.00061 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ030: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ032: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00209 0.00052 0.00055 0.00154 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00209 0.00052 0.00055 0.00154 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00424 0.00000 0.00162 0.00262 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R :VZZ042: 0.00257 -0.00001 -0.00178 -0.00080 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00147 0.00000 0.00049 0.00098 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: 0.00076 0.00000 -0.00106 0.00030 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00147 0.00000 -0.00001 0.00148 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: 0.00076 0.00000 -0.00068 -0.00008 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00112 0.00000 0.00007 0.00105 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: 0.00045 0.00000 -0.00072 0.00027 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00024 -0.01367 -0.00038 0.00062 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: -0.00028 0.00370 -0.00035 0.00063 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00024 0.01374 -0.00038 0.00062 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: -0.00028 -0.00370 -0.00035 0.00063 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00032 0.00013 -0.00033 0.00066 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: -0.00033 -0.00006 -0.00033 0.00066 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00032 -0.00013 -0.00033 0.00066 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: -0.00033 0.00006 -0.00033 0.00066 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: -0.00033 0.00000 -0.00033 0.00066 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.210595557 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.065 -1.065 -0.003 0.000 :1S 001: 1S -75.535215525 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.417 -0.417 -0.003 0.000 :1S 002: 1S -75.535217551 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.003 -0.001 -0.003 0.000 :1S 003: 1S -75.535216867 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.010 -0.010 -0.003 0.000 :1S 004: 1S -75.535217185 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.003 -0.001 -0.003 0.000 :1S 005: 1S -75.535216862 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.010 -0.010 -0.003 0.000 :1S 006: 1S -75.535217184 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.015 0.015 -0.003 0.000 :1S 007: 1S -75.535217024 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.015 -0.015 -0.003 0.000 :1S 008: 1S -75.535217328 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.048 0.048 -0.003 0.000 :1S 009: 1S -75.535216896 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.040 -0.040 -0.003 0.000 :1S 010: 1S -75.535217302 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.048 0.048 -0.003 0.000 :1S 011: 1S -75.535216895 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.040 -0.040 -0.003 0.000 :1S 012: 1S -75.535217302 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.048 0.048 -0.003 0.000 :1S 013: 1S -75.535216896 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.040 -0.040 -0.003 0.000 :1S 014: 1S -75.535217302 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.048 0.048 -0.003 0.000 :1S 015: 1S -75.535216895 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.040 -0.040 -0.003 0.000 :1S 016: 1S -75.535217302 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.195 -0.021 -0.003 -0.194 :1S 017: 1S -75.535336272 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.194 -0.021 -0.003 0.193 :1S 018: 1S -75.534999341 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.004 0.000 -0.003 0.003 :1S 019: 1S -75.535243483 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.004 0.000 -0.003 -0.003 :1S 020: 1S -75.535190981 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.195 -0.021 -0.003 0.194 :1S 021: 1S -75.535336272 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.194 -0.021 -0.003 -0.193 :1S 022: 1S -75.534999341 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.004 0.000 -0.003 -0.003 :1S 023: 1S -75.535243483 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.004 0.000 -0.003 0.003 :1S 024: 1S -75.535190981 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.198 -0.021 -0.197 0.000 :1S 025: 1S -75.535336286 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.191 -0.021 0.190 0.000 :1S 026: 1S -75.534999333 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.192 -0.020 0.191 0.000 :1S 027: 1S -75.535336258 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.197 -0.021 -0.196 0.000 :1S 028: 1S -75.534999355 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.001 0.000 -0.001 0.000 :1S 029: 1S -75.535243484 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.006 0.000 -0.006 0.000 :1S 030: 1S -75.535190979 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.006 0.000 -0.006 0.000 :1S 031: 1S -75.535243480 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.001 0.000 -0.001 0.000 :1S 032: 1S -75.535190982 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 0.201 -0.027 -0.128 -0.153 :1S 033: 1S -201.646144544 Ry :2S 033: 2S -18.028714541 Ry :2PP033: 2P* -13.622333949 Ry :2P 033: 2P -13.497663870 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.233 -0.028 0.176 0.151 :1S 034: 1S -201.646007017 Ry :2S 034: 2S -18.028575298 Ry :2PP034: 2P* -13.622194883 Ry :2P 034: 2P -13.497524794 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.236 -0.027 0.178 -0.153 :1S 035: 1S -201.646144529 Ry :2S 035: 2S -18.028714526 Ry :2PP035: 2P* -13.622333934 Ry :2P 035: 2P -13.497663855 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.198 -0.028 -0.126 0.151 :1S 036: 1S -201.646007031 Ry :2S 036: 2S -18.028575312 Ry :2PP036: 2P* -13.622194897 Ry :2P 036: 2P -13.497524808 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.201 -0.027 -0.128 0.153 :1S 037: 1S -201.646144544 Ry :2S 037: 2S -18.028714541 Ry :2PP037: 2P* -13.622333949 Ry :2P 037: 2P -13.497663870 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.233 -0.028 0.176 -0.151 :1S 038: 1S -201.646007017 Ry :2S 038: 2S -18.028575298 Ry :2PP038: 2P* -13.622194883 Ry :2P 038: 2P -13.497524794 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.236 -0.027 0.178 0.153 :1S 039: 1S -201.646144529 Ry :2S 039: 2S -18.028714526 Ry :2PP039: 2P* -13.622333934 Ry :2P 039: 2P -13.497663855 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.198 -0.028 -0.126 -0.151 :1S 040: 1S -201.646007031 Ry :2S 040: 2S -18.028575312 Ry :2PP040: 2P* -13.622194897 Ry :2P 040: 2P -13.497524808 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 1.490 -1.490 0.025 0.000 :1S 041: 1S -201.646613225 Ry :2S 041: 2S -18.029214694 Ry :2PP041: 2P* -13.622830689 Ry :2P 041: 2P -13.498160809 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 1.510 -1.510 0.025 0.000 :1S 042: 1S -201.645539218 Ry :2S 042: 2S -18.028076807 Ry :2PP042: 2P* -13.621699721 Ry :2P 042: 2P -13.497029437 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.030 0.018 0.025 0.000 :1S 043: 1S -201.646097993 Ry :2S 043: 2S -18.028667465 Ry :2PP043: 2P* -13.622286927 Ry :2P 043: 2P -13.497616845 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.030 0.016 0.025 0.000 :1S 044: 1S -201.646053255 Ry :2S 044: 2S -18.028622061 Ry :2PP044: 2P* -13.622241591 Ry :2P 044: 2P -13.497571505 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.030 0.018 0.025 0.000 :1S 045: 1S -201.646097992 Ry :2S 045: 2S -18.028667464 Ry :2PP045: 2P* -13.622286926 Ry :2P 045: 2P -13.497616844 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.030 0.016 0.025 0.000 :1S 046: 1S -201.646053251 Ry :2S 046: 2S -18.028622057 Ry :2PP046: 2P* -13.622241587 Ry :2P 046: 2P -13.497571501 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.025 0.001 0.025 0.000 :1S 047: 1S -201.646100521 Ry :2S 047: 2S -18.028669963 Ry :2PP047: 2P* -13.622289428 Ry :2P 047: 2P -13.497619345 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.025 0.001 0.025 0.000 :1S 048: 1S -201.646050568 Ry :2S 048: 2S -18.028619457 Ry :2PP048: 2P* -13.622238980 Ry :2P 048: 2P -13.497568894 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.919 0.919 0.028 0.000 :1S 049: 1S -201.646074932 Ry :2S 049: 2S -18.028644005 Ry :2PP049: 2P* -13.622263509 Ry :2P 049: 2P -13.497593424 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.332 -0.331 0.024 0.000 :1S 050: 1S -201.646075922 Ry :2S 050: 2S -18.028645063 Ry :2PP050: 2P* -13.622264560 Ry :2P 050: 2P -13.497594475 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.921 0.921 0.022 0.000 :1S 051: 1S -201.646074936 Ry :2S 051: 2S -18.028644009 Ry :2PP051: 2P* -13.622263512 Ry :2P 051: 2P -13.497593427 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.332 -0.331 0.025 0.000 :1S 052: 1S -201.646075920 Ry :2S 052: 2S -18.028645062 Ry :2PP052: 2P* -13.622264558 Ry :2P 052: 2P -13.497594473 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.076 0.071 0.025 0.000 :1S 053: 1S -201.646075325 Ry :2S 053: 2S -18.028644488 Ry :2PP053: 2P* -13.622263982 Ry :2P 053: 2P -13.497593898 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.082 -0.078 0.025 0.000 :1S 054: 1S -201.646075586 Ry :2S 054: 2S -18.028644752 Ry :2PP054: 2P* -13.622264246 Ry :2P 054: 2P -13.497594162 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.075 0.071 0.024 0.000 :1S 055: 1S -201.646075325 Ry :2S 055: 2S -18.028644488 Ry :2PP055: 2P* -13.622263982 Ry :2P 055: 2P -13.497593898 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.082 -0.078 0.025 0.000 :1S 056: 1S -201.646075586 Ry :2S 056: 2S -18.028644752 Ry :2PP056: 2P* -13.622264246 Ry :2P 056: 2P -13.497594162 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.920 0.920 0.025 0.003 :1S 057: 1S -201.646074920 Ry :2S 057: 2S -18.028643994 Ry :2PP057: 2P* -13.622263498 Ry :2P 057: 2P -13.497593413 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.332 -0.331 0.025 0.000 :1S 058: 1S -201.646075921 Ry :2S 058: 2S -18.028645062 Ry :2PP058: 2P* -13.622264558 Ry :2P 058: 2P -13.497594474 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.076 0.071 0.025 0.000 :1S 059: 1S -201.646075327 Ry :2S 059: 2S -18.028644490 Ry :2PP059: 2P* -13.622263984 Ry :2P 059: 2P -13.497593900 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.082 -0.078 0.025 0.000 :1S 060: 1S -201.646075587 Ry :2S 060: 2S -18.028644753 Ry :2PP060: 2P* -13.622264246 Ry :2P 060: 2P -13.497594162 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.920 0.920 0.025 -0.003 :1S 061: 1S -201.646074920 Ry :2S 061: 2S -18.028643994 Ry :2PP061: 2P* -13.622263498 Ry :2P 061: 2P -13.497593413 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.332 -0.331 0.025 0.000 :1S 062: 1S -201.646075921 Ry :2S 062: 2S -18.028645062 Ry :2PP062: 2P* -13.622264558 Ry :2P 062: 2P -13.497594474 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.076 0.071 0.025 0.000 :1S 063: 1S -201.646075327 Ry :2S 063: 2S -18.028644490 Ry :2PP063: 2P* -13.622263984 Ry :2P 063: 2P -13.497593900 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.082 -0.078 0.025 0.000 :1S 064: 1S -201.646075587 Ry :2S 064: 2S -18.028644753 Ry :2PP064: 2P* -13.622264246 Ry :2P 064: 2P -13.497594162 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044218 0.000000 823.018046 873.062264 :RTO002: 2 50.044198 0.000000 823.018048 873.062247 :RTO003: 3 50.044192 0.000000 823.018049 873.062241 :RTO004: 4 50.044196 0.000000 823.018049 873.062245 :RTO005: 5 50.044192 0.000000 823.018049 873.062241 :RTO006: 6 50.044196 0.000000 823.018048 873.062245 :RTO007: 7 50.044195 0.000000 823.018048 873.062243 :RTO008: 8 50.044196 0.000000 823.018048 873.062244 :RTO009: 9 50.044193 0.000000 823.018049 873.062242 :RTO010: 10 50.044197 0.000000 823.018048 873.062245 :RTO011: 11 50.044193 0.000000 823.018049 873.062241 :RTO012: 12 50.044197 0.000000 823.018048 873.062245 :RTO013: 13 50.044193 0.000000 823.018049 873.062241 :RTO014: 14 50.044197 0.000000 823.018048 873.062245 :RTO015: 15 50.044193 0.000000 823.018049 873.062241 :RTO016: 16 50.044197 0.000000 823.018048 873.062245 :RTO017: 17 50.045338 0.000000 823.017981 873.063319 :RTO018: 18 50.046774 0.000000 823.017898 873.064672 :RTO019: 19 50.044435 0.000000 823.018035 873.062470 :RTO020: 20 50.043956 0.000000 823.018062 873.062019 :RTO021: 21 50.045338 0.000000 823.017981 873.063319 :RTO022: 22 50.046774 0.000000 823.017898 873.064672 :RTO023: 23 50.044435 0.000000 823.018035 873.062470 :RTO024: 24 50.043956 0.000000 823.018062 873.062019 :RTO025: 25 50.045338 0.000000 823.017981 873.063319 :RTO026: 26 50.046774 0.000000 823.017898 873.064672 :RTO027: 27 50.045338 0.000000 823.017981 873.063319 :RTO028: 28 50.046774 0.000000 823.017898 873.064672 :RTO029: 29 50.044436 0.000000 823.018035 873.062470 :RTO030: 30 50.043956 0.000000 823.018062 873.062019 :RTO031: 31 50.044435 0.000000 823.018035 873.062470 :RTO032: 32 50.043956 0.000000 823.018062 873.062019 :RTO033: 33 25.473590 0.000000 3536.577559 3562.051149 :RTO034: 34 25.473582 0.000000 3536.577579 3562.051161 :RTO035: 35 25.473590 0.000000 3536.577559 3562.051149 :RTO036: 36 25.473582 0.000000 3536.577579 3562.051161 :RTO037: 37 25.473590 0.000000 3536.577559 3562.051149 :RTO038: 38 25.473582 0.000000 3536.577579 3562.051161 :RTO039: 39 25.473590 0.000000 3536.577559 3562.051149 :RTO040: 40 25.473582 0.000000 3536.577579 3562.051161 :RTO041: 41 25.472845 0.000000 3536.577214 3562.050058 :RTO042: 42 25.474319 0.000000 3536.577916 3562.052235 :RTO043: 43 25.473590 0.000000 3536.577565 3562.051155 :RTO044: 44 25.473582 0.000000 3536.577573 3562.051154 :RTO045: 45 25.473590 0.000000 3536.577565 3562.051155 :RTO046: 46 25.473582 0.000000 3536.577573 3562.051154 :RTO047: 47 25.473581 0.000000 3536.577565 3562.051147 :RTO048: 48 25.473589 0.000000 3536.577572 3562.051161 :RTO049: 49 25.473588 0.000000 3536.577570 3562.051157 :RTO050: 50 25.473586 0.000000 3536.577569 3562.051155 :RTO051: 51 25.473588 0.000000 3536.577570 3562.051157 :RTO052: 52 25.473586 0.000000 3536.577569 3562.051155 :RTO053: 53 25.473585 0.000000 3536.577569 3562.051154 :RTO054: 54 25.473585 0.000000 3536.577569 3562.051154 :RTO055: 55 25.473585 0.000000 3536.577569 3562.051154 :RTO056: 56 25.473585 0.000000 3536.577569 3562.051154 :RTO057: 57 25.473588 0.000000 3536.577570 3562.051157 :RTO058: 58 25.473586 0.000000 3536.577569 3562.051155 :RTO059: 59 25.473585 0.000000 3536.577569 3562.051154 :RTO060: 60 25.473585 0.000000 3536.577569 3562.051154 :RTO061: 61 25.473588 0.000000 3536.577569 3562.051157 :RTO062: 62 25.473586 0.000000 3536.577569 3562.051155 :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 18 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.862D-09 0.918D-09 0.115D-08 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.714E-08 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.392E-09 % :INFO : Dynamic rescale 2.530E+01 1.000E-01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Singular value 4.604E+00 Weight 1.000E+00 Projections -2.158E-09 8.351E-10 :INFO : Singular value 1.941E+00 Weight 1.000E+00 Projections -7.710E-10 1.101E-10 :INFO : Singular value 2.148E-05 Weight 3.752E-03 Projections 2.082E-08 -2.965E-08 :INFO : Singular value 5.915E-08 Weight 2.856E-08 Projections -2.100E-08 2.084E-13 :INFO : Bounds 0.169D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 4/8 RESCALE 25.30 RED 0.265 PRED 0.323 NEXT 1.000 COND 1.15E+00 :DIRP : |BROYD|= 1.672E-09 |PRATT|= 1.537E-09 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 3.415E-09 |PRATT|= 3.044E-09 ANGLE= 15.8 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36224645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.534 0.533 0.025 0.000 partial forces :FOR002: 2.ATOM 0.989 0.989 0.026 0.000 partial forces :FOR003: 3.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR004: 4.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR005: 5.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR006: 6.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR007: 7.ATOM 0.046 -0.038 0.026 0.000 partial forces :FOR008: 8.ATOM 0.046 0.038 0.026 0.000 partial forces :FOR009: 9.ATOM 0.132 -0.130 0.025 -0.001 partial forces :FOR010: 10.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR011: 11.ATOM 0.133 -0.130 0.027 -0.001 partial forces :FOR012: 12.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR013: 13.ATOM 0.132 -0.130 0.025 0.001 partial forces :FOR014: 14.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR015: 15.ATOM 0.133 -0.130 0.027 0.001 partial forces :FOR016: 16.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR017: 17.ATOM 0.509 0.076 0.026 0.503 partial forces :FOR018: 18.ATOM 0.506 0.077 0.026 -0.499 partial forces :FOR019: 19.ATOM 0.027 -0.002 0.026 -0.006 partial forces :FOR020: 20.ATOM 0.027 -0.001 0.026 0.006 partial forces :FOR021: 21.ATOM 0.509 0.076 0.026 -0.503 partial forces :FOR022: 22.ATOM 0.506 0.077 0.026 0.499 partial forces :FOR023: 23.ATOM 0.027 -0.002 0.026 0.006 partial forces :FOR024: 24.ATOM 0.027 -0.001 0.026 -0.006 partial forces :FOR025: 25.ATOM 0.533 0.076 0.528 0.000 partial forces :FOR026: 26.ATOM 0.480 0.077 -0.474 0.000 partial forces :FOR027: 27.ATOM 0.483 0.076 -0.477 0.000 partial forces :FOR028: 28.ATOM 0.530 0.076 0.525 0.000 partial forces :FOR029: 29.ATOM 0.018 -0.002 0.018 0.000 partial forces :FOR030: 30.ATOM 0.031 -0.001 0.031 0.000 partial forces :FOR031: 31.ATOM 0.032 -0.002 0.032 0.000 partial forces :FOR032: 32.ATOM 0.019 -0.001 0.019 0.000 partial forces :FOR033: 33.ATOM 0.013 -0.002 -0.003 -0.012 partial forces :FOR034: 34.ATOM 0.023 -0.002 0.020 0.011 partial forces :FOR035: 35.ATOM 0.024 -0.002 0.021 -0.012 partial forces :FOR036: 36.ATOM 0.011 -0.002 -0.002 0.011 partial forces :FOR037: 37.ATOM 0.013 -0.002 -0.003 0.012 partial forces :FOR038: 38.ATOM 0.023 -0.002 0.020 -0.011 partial forces :FOR039: 39.ATOM 0.024 -0.002 0.021 0.012 partial forces :FOR040: 40.ATOM 0.011 -0.002 -0.002 -0.011 partial forces :FOR041: 41.ATOM 0.394 0.394 0.009 0.000 partial forces :FOR042: 42.ATOM 0.371 0.371 0.009 0.000 partial forces :FOR043: 43.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR044: 44.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR045: 45.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR046: 46.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR047: 47.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR048: 48.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR049: 49.ATOM 0.024 0.023 0.008 0.000 partial forces :FOR050: 50.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR051: 51.ATOM 0.026 0.024 0.010 0.000 partial forces :FOR052: 52.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR053: 53.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR054: 54.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR055: 55.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR056: 56.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR057: 57.ATOM 0.026 0.024 0.009 -0.001 partial forces :FOR058: 58.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR059: 59.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR060: 60.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR061: 61.ATOM 0.026 0.024 0.009 0.001 partial forces :FOR062: 62.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR063: 63.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR064: 64.ATOM 0.011 -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.533 0.025 0.000 partial forces :FCA002: 2.ATOM 0.989 0.026 0.000 partial forces :FCA003: 3.ATOM 0.000 0.026 0.000 partial forces :FCA004: 4.ATOM 0.026 0.026 0.000 partial forces :FCA005: 5.ATOM 0.000 0.026 0.000 partial forces :FCA006: 6.ATOM 0.026 0.026 0.000 partial forces :FCA007: 7.ATOM -0.038 0.026 0.000 partial forces :FCA008: 8.ATOM 0.038 0.026 0.000 partial forces :FCA009: 9.ATOM -0.130 0.025 -0.001 partial forces :FCA010: 10.ATOM 0.104 0.026 0.000 partial forces :FCA011: 11.ATOM -0.130 0.027 -0.001 partial forces :FCA012: 12.ATOM 0.104 0.025 0.000 partial forces :FCA013: 13.ATOM -0.130 0.025 0.001 partial forces :FCA014: 14.ATOM 0.104 0.026 0.000 partial forces :FCA015: 15.ATOM -0.130 0.027 0.001 partial forces :FCA016: 16.ATOM 0.104 0.025 0.000 partial forces :FCA017: 17.ATOM 0.076 0.026 0.503 partial forces :FCA018: 18.ATOM 0.077 0.026 -0.499 partial forces :FCA019: 19.ATOM -0.002 0.026 -0.006 partial forces :FCA020: 20.ATOM -0.001 0.026 0.006 partial forces :FCA021: 21.ATOM 0.076 0.026 -0.503 partial forces :FCA022: 22.ATOM 0.077 0.026 0.499 partial forces :FCA023: 23.ATOM -0.002 0.026 0.006 partial forces :FCA024: 24.ATOM -0.001 0.026 -0.006 partial forces :FCA025: 25.ATOM 0.076 0.528 0.000 partial forces :FCA026: 26.ATOM 0.077 -0.474 0.000 partial forces :FCA027: 27.ATOM 0.076 -0.477 0.000 partial forces :FCA028: 28.ATOM 0.076 0.525 0.000 partial forces :FCA029: 29.ATOM -0.002 0.018 0.000 partial forces :FCA030: 30.ATOM -0.001 0.031 0.000 partial forces :FCA031: 31.ATOM -0.002 0.032 0.000 partial forces :FCA032: 32.ATOM -0.001 0.019 0.000 partial forces :FCA033: 33.ATOM -0.002 -0.003 -0.012 partial forces :FCA034: 34.ATOM -0.002 0.020 0.011 partial forces :FCA035: 35.ATOM -0.002 0.021 -0.012 partial forces :FCA036: 36.ATOM -0.002 -0.002 0.011 partial forces :FCA037: 37.ATOM -0.002 -0.003 0.012 partial forces :FCA038: 38.ATOM -0.002 0.020 -0.011 partial forces :FCA039: 39.ATOM -0.002 0.021 0.012 partial forces :FCA040: 40.ATOM -0.002 -0.002 -0.011 partial forces :FCA041: 41.ATOM 0.394 0.009 0.000 partial forces :FCA042: 42.ATOM 0.371 0.009 0.000 partial forces :FCA043: 43.ATOM 0.002 0.009 0.000 partial forces :FCA044: 44.ATOM 0.001 0.009 0.000 partial forces :FCA045: 45.ATOM 0.002 0.009 0.000 partial forces :FCA046: 46.ATOM 0.001 0.009 0.000 partial forces :FCA047: 47.ATOM 0.000 0.009 0.000 partial forces :FCA048: 48.ATOM 0.000 0.009 0.000 partial forces :FCA049: 49.ATOM 0.023 0.008 0.000 partial forces :FCA050: 50.ATOM -0.026 0.009 0.000 partial forces :FCA051: 51.ATOM 0.024 0.010 0.000 partial forces :FCA052: 52.ATOM -0.026 0.009 0.000 partial forces :FCA053: 53.ATOM 0.005 0.009 0.000 partial forces :FCA054: 54.ATOM -0.006 0.009 0.000 partial forces :FCA055: 55.ATOM 0.005 0.009 0.000 partial forces :FCA056: 56.ATOM -0.006 0.009 0.000 partial forces :FCA057: 57.ATOM 0.024 0.009 -0.001 partial forces :FCA058: 58.ATOM -0.026 0.009 0.000 partial forces :FCA059: 59.ATOM 0.005 0.009 0.000 partial forces :FCA060: 60.ATOM -0.006 0.009 0.000 partial forces :FCA061: 61.ATOM 0.024 0.009 0.001 partial forces :FCA062: 62.ATOM -0.026 0.009 0.000 partial forces :FCA063: 63.ATOM 0.005 0.009 0.000 partial forces :FCA064: 64.ATOM -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.533000000 0.025000000 0.000000000 partial forces :FGL002: 2.ATOM 0.989000000 0.026000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL004: 4.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL005: 5.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL006: 6.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL007: 7.ATOM -0.038000000 0.026000000 0.000000000 partial forces :FGL008: 8.ATOM 0.038000000 0.026000000 0.000000000 partial forces :FGL009: 9.ATOM -0.130000000 0.025000000 -0.001000000 partial forces :FGL010: 10.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL011: 11.ATOM -0.130000000 0.027000000 -0.001000000 partial forces :FGL012: 12.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL013: 13.ATOM -0.130000000 0.025000000 0.001000000 partial forces :FGL014: 14.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL015: 15.ATOM -0.130000000 0.027000000 0.001000000 partial forces :FGL016: 16.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL017: 17.ATOM 0.076000000 0.026000000 0.503000000 partial forces :FGL018: 18.ATOM 0.077000000 0.026000000 -0.499000000 partial forces :FGL019: 19.ATOM -0.002000000 0.026000000 -0.006000000 partial forces :FGL020: 20.ATOM -0.001000000 0.026000000 0.006000000 partial forces :FGL021: 21.ATOM 0.076000000 0.026000000 -0.503000000 partial forces :FGL022: 22.ATOM 0.077000000 0.026000000 0.499000000 partial forces :FGL023: 23.ATOM -0.002000000 0.026000000 0.006000000 partial forces :FGL024: 24.ATOM -0.001000000 0.026000000 -0.006000000 partial forces :FGL025: 25.ATOM 0.076000000 0.528000000 0.000000000 partial forces :FGL026: 26.ATOM 0.077000000 -0.474000000 0.000000000 partial forces :FGL027: 27.ATOM 0.076000000 -0.477000000 0.000000000 partial forces :FGL028: 28.ATOM 0.076000000 0.525000000 0.000000000 partial forces :FGL029: 29.ATOM -0.002000000 0.018000000 0.000000000 partial forces :FGL030: 30.ATOM -0.001000000 0.031000000 0.000000000 partial forces :FGL031: 31.ATOM -0.002000000 0.032000000 0.000000000 partial forces :FGL032: 32.ATOM -0.001000000 0.019000000 0.000000000 partial forces :FGL033: 33.ATOM -0.002000000 -0.003000000 -0.012000000 partial forces :FGL034: 34.ATOM -0.002000000 0.020000000 0.011000000 partial forces :FGL035: 35.ATOM -0.002000000 0.021000000 -0.012000000 partial forces :FGL036: 36.ATOM -0.002000000 -0.002000000 0.011000000 partial forces :FGL037: 37.ATOM -0.002000000 -0.003000000 0.012000000 partial forces :FGL038: 38.ATOM -0.002000000 0.020000000 -0.011000000 partial forces :FGL039: 39.ATOM -0.002000000 0.021000000 0.012000000 partial forces :FGL040: 40.ATOM -0.002000000 -0.002000000 -0.011000000 partial forces :FGL041: 41.ATOM 0.394000000 0.009000000 0.000000000 partial forces :FGL042: 42.ATOM 0.371000000 0.009000000 0.000000000 partial forces :FGL043: 43.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL044: 44.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL045: 45.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL046: 46.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL047: 47.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL048: 48.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL049: 49.ATOM 0.023000000 0.008000000 0.000000000 partial forces :FGL050: 50.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL051: 51.ATOM 0.024000000 0.010000000 0.000000000 partial forces :FGL052: 52.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL053: 53.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL054: 54.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL055: 55.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL056: 56.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL057: 57.ATOM 0.024000000 0.009000000 -0.001000000 partial forces :FGL058: 58.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL059: 59.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL060: 60.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL061: 61.ATOM 0.024000000 0.009000000 0.001000000 partial forces :FGL062: 62.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL063: 63.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL064: 64.ATOM -0.006000000 0.009000000 0.000000000 partial forces --------- :ITE035: 35. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00053 *10**21 V / m**2 V20 TOT/SRF= 0.00034 -0.00001 V22 TOT/SRF= -0.00033 0.00002 V22M TOT/SRF= -0.00003 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00053 -0.00003 0.00000 -0.00053 0.00000 0.00000 -0.00003 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 0.00040 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0463 0.0000 0.0463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.6 :ETA001: ASYMM. ETA = 0.49537 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9629 0.0000 -0.9629 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 43.9 :ETA002: ASYMM. ETA = 0.01221 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16082E+00 :EFG003: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0186 0.0000 -0.0186 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.05917 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.3 :ETA004: ASYMM. ETA = 0.01798 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00017 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0450 0.0000 0.0450 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 2.6 :ETA005: ASYMM. ETA = 0.00452 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0030 0.0000 -0.0030 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.2 :ETA006: ASYMM. ETA = 0.00987 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0312 0.0000 0.0312 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 1.8 :ETA007: ASYMM. ETA = 0.00852 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0008 0.0000 0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00530 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 -0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 -0.7499 0.8861 0.1526 1.0000 0.2894 1.0000 -0.4709 :ANG009: ANGLE WITH OLD X-AXIS = 40.8 :ETA009: ASYMM. ETA = 0.95590 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 0.0879 -0.9350 1.0000 0.0079 -0.0805 -0.0895 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.0 :ETA010: ASYMM. ETA = 0.26040 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 -0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 0.7502 -0.8864 -0.1528 1.0000 0.2891 1.0000 0.4712 :ANG011: ANGLE WITH OLD X-AXIS = 40.8 :ETA011: ASYMM. ETA = 0.95740 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 0.0879 0.9351 1.0000 -0.0080 -0.0805 0.0896 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 43.0 :ETA012: ASYMM. ETA = 0.26161 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16082E+00 :EFG013: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 -0.7499 0.8861 -0.1526 1.0000 -0.2894 1.0000 0.4709 :ANG013: ANGLE WITH OLD X-AXIS = 40.8 :ETA013: ASYMM. ETA = 0.95590 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16082E+00 :EFG014: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0879 -0.9350 1.0000 -0.0079 0.0805 0.0895 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 43.0 :ETA014: ASYMM. ETA = 0.26040 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16082E+00 :EFG015: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 0.7502 -0.8864 0.1528 1.0000 -0.2891 1.0000 -0.4712 :ANG015: ANGLE WITH OLD X-AXIS = 40.8 :ETA015: ASYMM. ETA = 0.95740 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16082E+00 :EFG016: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 -0.0879 0.9351 1.0000 0.0080 0.0805 -0.0896 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 43.0 :ETA016: ASYMM. ETA = 0.26161 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16067E+00 :EFG017: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.1034 0.0001 -0.0001 0.0000 1.0000 -0.1034 1.0000 0.0000 :ANG017: ANGLE WITH OLD X-AXIS = 5.9 :ETA017: ASYMM. ETA = 0.30617 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16098E+00 :EFG018: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1270 -0.0001 0.0001 0.0000 1.0000 0.1270 1.0000 0.0000 :ANG018: ANGLE WITH OLD X-AXIS = 7.2 :ETA018: ASYMM. ETA = 0.38998 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16079E+00 :EFG019: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0007 0.0000 0.0000 0.0000 1.0000 0.0007 1.0000 0.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.36543 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16086E+00 :EFG020: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0056 0.0000 0.0000 0.0000 1.0000 0.0056 1.0000 0.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.3 :ETA020: ASYMM. ETA = 0.10060 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16067E+00 :EFG021: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 -0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 -0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1034 0.0001 -0.0001 0.0000 1.0000 0.1034 1.0000 0.0000 :ANG021: ANGLE WITH OLD X-AXIS = 5.9 :ETA021: ASYMM. ETA = 0.30617 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16098E+00 :EFG022: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 -0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 -0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 0.1270 -0.0001 0.0001 0.0000 1.0000 -0.1270 1.0000 0.0000 :ANG022: ANGLE WITH OLD X-AXIS = 7.2 :ETA022: ASYMM. ETA = 0.38998 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16079E+00 :EFG023: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 0.0000 0.0000 1.0000 -0.0007 1.0000 0.0000 :ANG023: ANGLE WITH OLD X-AXIS = 0.0 :ETA023: ASYMM. ETA = 0.36543 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16086E+00 :EFG024: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 0.0000 0.0000 1.0000 -0.0056 1.0000 0.0000 :ANG024: ANGLE WITH OLD X-AXIS = 0.3 :ETA024: ASYMM. ETA = 0.10060 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16067E+00 :EFG025: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00029 0.00000 -0.00113 0.00000 0.00000 0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.1143 0.0000 -0.1143 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG025: ANGLE WITH OLD X-AXIS = 6.5 :ETA025: ASYMM. ETA = 0.54585 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16098E+00 :EFG026: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00029 0.00000 0.00094 0.00000 0.00000 0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG026: ANGLE WITH OLD X-AXIS = 6.5 :ETA026: ASYMM. ETA = 0.16020 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16067E+00 :EFG027: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 -0.00029 0.00000 -0.00113 0.00000 0.00000 -0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG027: ANGLE WITH OLD X-AXIS = 6.5 :ETA027: ASYMM. ETA = 0.54639 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16098E+00 :EFG028: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 -0.00029 0.00000 0.00094 0.00000 0.00000 -0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 0.1138 0.0000 -0.1138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG028: ANGLE WITH OLD X-AXIS = 6.5 :ETA028: ASYMM. ETA = 0.16052 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16079E+00 :EFG029: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0013 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG029: ANGLE WITH OLD X-AXIS = 0.1 :ETA029: ASYMM. ETA = 0.43165 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16086E+00 :EFG030: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG030: ANGLE WITH OLD X-AXIS = 0.1 :ETA030: ASYMM. ETA = 0.68674 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16079E+00 :EFG031: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG031: ANGLE WITH OLD X-AXIS = 0.1 :ETA031: ASYMM. ETA = 0.43172 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16086E+00 :EFG032: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0012 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG032: ANGLE WITH OLD X-AXIS = 0.1 :ETA032: ASYMM. ETA = 0.68631 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24795E+00 :EFG033: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 0.00053 0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1680 0.1149 -0.1516 0.8190 1.0000 -0.0438 1.0000 -0.8383 :ANG033: ANGLE WITH OLD X-AXIS = 11.5 :ETA033: ASYMM. ETA = 0.23508 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24810E+00 :EFG034: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 0.00053 0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 0.4106 0.3391 1.0000 -0.7336 -0.1619 0.8184 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 24.7 :ETA034: ASYMM. ETA = 0.07676 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24795E+00 :EFG035: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 -0.00053 0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1679 -0.1151 0.1517 -0.8190 1.0000 -0.0437 1.0000 0.8383 :ANG035: ANGLE WITH OLD X-AXIS = 11.5 :ETA035: ASYMM. ETA = 0.23515 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24810E+00 :EFG036: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 -0.00053 0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 0.4092 -0.3383 1.0000 0.7340 -0.1609 -0.8185 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 24.6 :ETA036: ASYMM. ETA = 0.07675 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24795E+00 :EFG037: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 0.00053 -0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 -0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1680 0.1149 -0.1516 -0.8190 1.0000 0.0438 1.0000 0.8383 :ANG037: ANGLE WITH OLD X-AXIS = 11.5 :ETA037: ASYMM. ETA = 0.23508 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24810E+00 :EFG038: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 0.00053 -0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 -0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 -0.4106 0.3391 1.0000 0.7336 0.1619 -0.8184 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 24.7 :ETA038: ASYMM. ETA = 0.07676 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24795E+00 :EFG039: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 -0.00053 -0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 -0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1679 -0.1151 0.1517 0.8190 1.0000 0.0437 1.0000 -0.8383 :ANG039: ANGLE WITH OLD X-AXIS = 11.5 :ETA039: ASYMM. ETA = 0.23515 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24810E+00 :EFG040: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 -0.00053 -0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 -0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 -0.4092 -0.3383 1.0000 -0.7340 0.1609 0.8185 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 24.6 :ETA040: ASYMM. ETA = 0.07675 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24722E+00 :EFG041: EFG = -0.00288 *10**21 V / m**2 V20 TOT/SRF= 0.00167 -0.00051 V22 TOT/SRF= -0.00191 0.00088 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00288 0.00000 0.00000 -0.00288 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 0.00094 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 0.00193 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG041: ANGLE WITH OLD X-AXIS = 0.0 :ETA041: ASYMM. ETA = 0.34279 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24883E+00 :EFG042: EFG = 0.00124 *10**21 V / m**2 V20 TOT/SRF= -0.00012 0.00050 V22 TOT/SRF= 0.00117 -0.00086 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00124 -0.00001 0.00000 0.00124 0.00000 0.00000 -0.00001 -0.00111 0.00000 0.00000 -0.00111 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0024 0.0000 -0.0024 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG042: ANGLE WITH OLD X-AXIS = 0.1 :ETA042: ASYMM. ETA = 0.78602 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24800E+00 :EFG043: EFG = -0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00085 0.00000 V22 TOT/SRF= -0.00100 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 0.00098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG043: ANGLE WITH OLD X-AXIS = 0.0 :ETA043: ASYMM. ETA = 0.31214 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24805E+00 :EFG044: EFG = -0.00108 *10**21 V / m**2 V20 TOT/SRF= 0.00026 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 -0.00108 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG044: ANGLE WITH OLD X-AXIS = 0.0 :ETA044: ASYMM. ETA = 0.44974 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24800E+00 :EFG045: EFG = 0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00129 0.00001 V22 TOT/SRF= -0.00074 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG045: ANGLE WITH OLD X-AXIS = 0.0 :ETA045: ASYMM. ETA = 0.99518 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24805E+00 :EFG046: EFG = 0.00078 *10**21 V / m**2 V20 TOT/SRF= -0.00008 -0.00002 V22 TOT/SRF= 0.00073 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG046: ANGLE WITH OLD X-AXIS = 0.0 :ETA046: ASYMM. ETA = 0.75142 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24800E+00 :EFG047: EFG = -0.00113 *10**21 V / m**2 V20 TOT/SRF= 0.00091 0.00000 V22 TOT/SRF= -0.00060 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 0.00106 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG047: ANGLE WITH OLD X-AXIS = 0.0 :ETA047: ASYMM. ETA = 0.86806 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24805E+00 :EFG048: EFG = -0.00072 *10**21 V / m**2 V20 TOT/SRF= 0.00022 -0.00001 V22 TOT/SRF= 0.00060 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00047 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 -0.00072 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG048: ANGLE WITH OLD X-AXIS = 0.0 :ETA048: ASYMM. ETA = 0.29107 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24803E+00 :EFG049: EFG = -0.01445 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= -0.01414 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 -0.01414 0.00000 -0.01445 0.00000 0.00000 -0.01414 -0.00038 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 0.9948 1.0000 0.0000 1.0000 -0.9948 0.0000 0.0000 0.0000 1.0000 :ANG049: ANGLE WITH OLD X-AXIS = 45.2 :ETA049: ASYMM. ETA = 0.91447 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24803E+00 :EFG050: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00377 0.00000 -0.00408 0.00000 0.00000 0.00377 -0.00035 0.00000 0.00000 0.00346 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG -0.9915 1.0000 0.0000 1.0000 0.9915 0.0000 0.0000 0.0000 1.0000 :ANG050: ANGLE WITH OLD X-AXIS = 134.8 :ETA050: ASYMM. ETA = 0.69169 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24803E+00 :EFG051: EFG = -0.01452 *10**21 V / m**2 V20 TOT/SRF= 0.00053 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= 0.01421 0.00041 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.01421 0.00000 -0.01452 0.00000 0.00000 0.01421 -0.00038 0.00000 0.00000 0.01391 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG -0.9948 1.0000 0.0000 1.0000 0.9948 0.0000 0.0000 0.0000 1.0000 :ANG051: ANGLE WITH OLD X-AXIS = 134.9 :ETA051: ASYMM. ETA = 0.91508 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24803E+00 :EFG052: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00377 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00377 0.00000 -0.00408 0.00000 0.00000 -0.00377 -0.00035 0.00000 0.00000 0.00345 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 0.9915 1.0000 0.0000 1.0000 -0.9915 0.0000 0.0000 0.0000 1.0000 :ANG052: ANGLE WITH OLD X-AXIS = 45.2 :ETA052: ASYMM. ETA = 0.69158 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24803E+00 :EFG053: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00014 0.00000 -0.00046 0.00000 0.00000 0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG -0.9600 1.0000 0.0000 1.0000 0.9600 0.0000 0.0000 0.0000 1.0000 :ANG053: ANGLE WITH OLD X-AXIS = 133.8 :ETA053: ASYMM. ETA = 0.41505 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24803E+00 :EFG054: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 -0.00006 0.00000 -0.00039 0.00000 0.00000 -0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9859 0.0000 0.9859 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG054: ANGLE WITH OLD X-AXIS = 44.6 :ETA054: ASYMM. ETA = 0.19671 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24803E+00 :EFG055: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= -0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 -0.00014 0.00000 -0.00046 0.00000 0.00000 -0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 0.9601 1.0000 0.0000 1.0000 -0.9601 0.0000 0.0000 0.0000 1.0000 :ANG055: ANGLE WITH OLD X-AXIS = 46.2 :ETA055: ASYMM. ETA = 0.41567 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24803E+00 :EFG056: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00006 0.00000 -0.00039 0.00000 0.00000 0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 0.9857 0.0000 -0.9857 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG056: ANGLE WITH OLD X-AXIS = 44.6 :ETA056: ASYMM. ETA = 0.19663 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24803E+00 :EFG057: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.01416 -0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 -0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 -0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG -0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 0.9711 0.0000 :ANG057: ANGLE WITH OLD X-AXIS = 134.2 :ETA057: ASYMM. ETA = 0.94943 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24803E+00 :EFG058: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00377 0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG 0.8858 1.0000 0.0000 0.0001 -0.0002 1.0000 1.0000 -0.8858 -0.0001 :ANG058: ANGLE WITH OLD X-AXIS = 48.5 :ETA058: ASYMM. ETA = 0.82311 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24803E+00 :EFG059: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 -0.1369 0.0043 :ANG059: ANGLE WITH OLD X-AXIS = 82.2 :ETA059: ASYMM. ETA = 0.01449 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24803E+00 :EFG060: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 -0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 -0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0653 0.0054 -0.0054 0.0000 1.0000 0.0653 1.0000 0.0004 :ANG060: ANGLE WITH OLD X-AXIS = 3.8 :ETA060: ASYMM. ETA = 0.01211 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24803E+00 :EFG061: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.01416 0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG 0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 -0.9711 0.0000 :ANG061: ANGLE WITH OLD X-AXIS = 45.8 :ETA061: ASYMM. ETA = 0.94943 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24803E+00 :EFG062: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00377 -0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 -0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 -0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG -0.8858 1.0000 0.0000 -0.0001 -0.0002 1.0000 1.0000 0.8858 0.0001 :ANG062: ANGLE WITH OLD X-AXIS = 131.5 :ETA062: ASYMM. ETA = 0.82311 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24803E+00 :EFG063: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 -0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 -0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG -0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 0.1369 -0.0043 :ANG063: ANGLE WITH OLD X-AXIS = 97.8 :ETA063: ASYMM. ETA = 0.01449 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24803E+00 :EFG064: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0653 0.0054 -0.0054 0.0000 1.0000 -0.0653 1.0000 -0.0004 :ANG064: ANGLE WITH OLD X-AXIS = 3.8 :ETA064: ASYMM. ETA = 0.01211 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.598 1.598 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.406 1.406 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.060 -0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.060 0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.180 -0.178 0.028 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.181 -0.178 0.030 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.180 -0.178 0.028 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.181 -0.178 0.030 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.704 0.097 0.029 0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.700 0.098 0.029 -0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.030 -0.002 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.030 -0.001 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.704 0.097 0.029 -0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.700 0.098 0.029 0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.030 -0.002 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.030 -0.001 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.732 0.097 0.725 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.671 0.098 -0.664 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.675 0.096 -0.668 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.727 0.097 0.721 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.020 -0.002 0.019 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.037 -0.001 0.037 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.038 -0.002 0.038 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.020 -0.001 0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 0.190 0.025 0.125 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.211 0.026 -0.156 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.212 0.025 -0.157 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.189 0.026 0.124 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.190 0.025 0.125 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.211 0.026 -0.156 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.212 0.025 -0.157 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.189 0.026 0.124 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 1.884 1.884 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 1.881 1.881 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.896 -0.896 -0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.305 0.305 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.897 -0.897 -0.012 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.068 -0.066 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.897 -0.896 -0.016 -0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.897 -0.896 -0.016 0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.074 0.072 -0.016 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214005E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214005E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212726E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212726E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212610E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212610E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212550E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212550E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212580E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212580E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212581E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212581E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212580E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212580E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212580E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212580E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212857E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212857E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212580E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212580E-04 :DEN : DENSITY INTEGRAL = -17782.19947470 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 :EIG00011: -3.7371422 -3.7371418 -3.7371369 -3.7371364 -3.7371357 :EIG00016: -3.7371338 -3.7371317 -3.7371309 -3.7371289 -3.7371288 :EIG00021: -3.7371272 -3.7371271 -3.7371201 -3.7371196 -3.7371039 :EIG00026: -3.7371006 -3.7371001 -3.7370942 -3.7369711 -3.7369633 :EIG00031: -3.7369628 -3.7369554 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:EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 :EIG00266: 0.4179002 0.4179031 0.4186762 0.4187121 0.4187435 :EIG00271: 0.4272719 0.4272745 0.4272857 0.4525940 0.4525996 :EIG00276: 0.4526354 0.4526390 0.4526754 0.4526811 0.4770384 :EIG00281: 0.4770433 0.4770608 0.4775417 0.4775860 0.4776282 :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289141 0.5289475 0.5289522 0.5289875 0.5290070 :EIG00301: 0.5470184 0.5470367 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 :EIG00316: 0.5848912 0.5849107 0.5849379 0.5849422 0.5849690 :EIG00321: 0.5849874 0.5938239 0.5938357 0.5938484 0.5957997 :EIG00326: 0.5958114 0.5958446 0.5958517 0.5958854 0.5958970 :EIG00331: 0.6022382 0.6022680 0.6023005 0.6044950 0.6123083 :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 :EIG00366: 0.7269786 0.7269804 0.7269976 0.7270209 0.7292374 :EIG00371: 0.7292574 0.7292775 0.7378810 0.7378931 0.7378984 :EIG00376: 0.7379050 0.7379129 0.7379253 0.7613244 0.7613595 :EIG00381: 0.7613982 0.7764079 0.7764300 0.7764552 0.7941742 :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 :EIG00416: 0.9049856 0.9231119 0.9231312 0.9272029 0.9272076 :EIG00421: 0.9272252 0.9273783 0.9274224 0.9274692 0.9396275 :EIG00426: 0.9396394 0.9396506 0.9530221 0.9530630 0.9531078 :EIG00431: 0.9582221 1.0124866 1.0198867 1.0199158 1.0199321 :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 :EIG00466: 1.0701420 1.0701599 1.0701621 1.0803983 1.0804709 :EIG00471: 1.0805401 1.0931006 1.0931031 1.0931091 1.0951185 :EIG00476: 1.0999072 1.0999099 1.0999130 1.1062906 1.1062967 :EIG00481: 1.1063024 1.1287276 1.1287492 1.1287689 1.1318573 :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 :EIG00516: 1.2182400 1.2182515 1.2185931 1.2186038 1.2186180 :EIG00521: 1.2397407 1.2397770 1.2398109 1.2454130 1.2454408 :EIG00526: 1.2454696 1.2484263 1.2484491 1.2484700 1.2614940 :EIG00531: 1.2615096 1.2615480 1.2615491 1.2615930 1.2616082 :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376477 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 :EIG00566: 1.3436207 1.3436274 1.3513689 1.3514023 1.3514414 :EIG00571: 1.3559552 1.3559899 1.3560276 1.3747905 1.3748165 :EIG00576: 1.3748434 1.4031669 1.4031708 1.4032000 1.4032019 :EIG00581: 1.4032271 1.4032385 1.4033972 1.4034431 1.4034941 :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 :EIG00616: 1.4963844 1.4963984 1.4964060 1.5147519 1.5147718 :EIG00621: 1.5147974 1.5179064 1.5179325 1.5179510 1.5184173 :EIG00626: 1.5184424 1.5184496 1.5365714 1.5365771 1.5366201 :EIG00631: 1.5366258 1.5366738 1.5366821 1.5596839 1.5597097 :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 :EIG00666: 1.6484367 1.6484641 1.6502069 1.6502104 1.6502186 :EIG00671: 1.6703411 1.6703511 1.6703593 1.6726171 1.6726724 :EIG00676: 1.6726907 1.6727002 1.6727137 1.6727664 1.6894605 :EIG00681: 1.6998756 1.6998969 1.7093100 1.7093283 1.7093740 :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 :EIG00716: 1.8154775 1.8154912 1.8155114 1.8161040 1.8161476 :EIG00721: 1.8161836 1.8229705 1.8229991 1.8230234 1.8245379 :EIG00726: 1.8246468 1.8247525 1.8287494 1.8287700 1.8287926 :EIG00731: 1.8288100 1.8288206 1.8288436 1.8385566 1.8385697 :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 :EIG00766: 1.9244052 1.9244162 1.9244211 1.9323588 1.9323875 :EIG00771: 1.9324050 1.9341708 1.9341870 1.9355141 1.9355929 :EIG00776: 1.9356069 1.9356175 1.9356315 1.9357070 1.9548808 :EIG00781: 1.9549032 1.9549486 1.9549500 1.9549978 1.9550199 :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 :EIG00816: 2.0735491 2.0735710 2.0778366 2.0778443 2.0778555 :EIG00821: 2.0797683 2.0798229 2.0798658 2.0812044 2.0812446 :EIG00826: 2.0812859 2.0910643 2.0910779 2.0911242 2.0911319 :EIG00831: 2.0911782 2.0911935 2.1074457 2.1074579 2.1074742 :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 :EIG00866: 2.1817554 2.1817812 2.1919942 2.1920055 2.1920226 :EIG00871: 2.1920272 2.1920429 2.1920552 2.2029699 2.2029952 :EIG00876: 2.2030305 2.2053693 2.2054318 2.2054895 2.2203274 :EIG00881: 2.2203372 2.2203446 2.2334998 2.2335035 2.2335049 :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 :EIG00916: 2.3001176 2.3001679 2.3001722 2.3001734 2.3001795 :EIG00921: 2.3002413 2.3094622 2.3094724 2.3094850 2.3274057 :EIG00926: 2.3274816 2.3275567 2.3439081 2.3439979 2.3440880 :EIG00931: 2.3707874 2.3707933 2.3707999 2.3756440 2.3756799 :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 :EIG00966: 2.4238277 2.4312168 2.4313075 2.4313224 2.4313342 :EIG00971: 2.4313496 2.4314475 2.4375710 2.4376661 2.4376784 :EIG00976: 2.4376816 2.4376898 2.4377822 2.4382988 2.4383443 :EIG00981: 2.4383953 2.4694056 2.4694312 2.4694900 2.4694938 :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154550 -0.154550 2.00000000 :BAN00247: 247 -0.154520 -0.154520 2.00000000 :BAN00248: 248 -0.154491 -0.154491 2.00000000 :BAN00249: 249 -0.153861 -0.153861 2.00000000 :BAN00250: 250 -0.153800 -0.153800 2.00000000 :BAN00251: 251 -0.153736 -0.153736 2.00000000 :BAN00252: 252 -0.151693 -0.151693 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151633 -0.151633 2.00000000 :BAN00255: 255 -0.143226 -0.143226 2.00000000 :BAN00256: 256 -0.143225 -0.143225 2.00000000 :BAN00257: 257 0.263327 0.263327 0.00000000 :BAN00258: 258 0.335853 0.335853 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335921 0.335921 0.00000000 :BAN00261: 261 0.381414 0.381414 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00058 -0.00003 0.00015 0.00042 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00009 0.00000 -0.00010 0.00018 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ004: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00009 0.00000 -0.00009 0.00017 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ006: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ014: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ016: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ018: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00035 0.00000 0.00022 0.00013 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ020: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00035 0.00000 0.00022 0.00013 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00100 0.00022 0.00125 -0.00025 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ026: 0.00082 0.00021 -0.00142 0.00061 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00100 -0.00021 0.00125 -0.00025 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ028: 0.00082 -0.00021 -0.00142 0.00061 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ030: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ032: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00209 0.00052 0.00055 0.00154 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00209 0.00052 0.00055 0.00154 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00424 0.00000 0.00162 0.00262 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R :VZZ042: 0.00257 -0.00001 -0.00178 -0.00080 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00147 0.00000 0.00049 0.00098 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: 0.00076 0.00000 -0.00106 0.00030 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00147 0.00000 -0.00001 0.00148 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: 0.00076 0.00000 -0.00068 -0.00008 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00112 0.00000 0.00007 0.00105 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: 0.00045 0.00000 -0.00072 0.00027 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00024 -0.01367 -0.00038 0.00062 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: -0.00028 0.00370 -0.00035 0.00063 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00024 0.01374 -0.00038 0.00062 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: -0.00028 -0.00370 -0.00035 0.00063 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00032 0.00013 -0.00033 0.00066 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: -0.00033 -0.00006 -0.00033 0.00066 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00032 -0.00013 -0.00033 0.00066 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: -0.00033 0.00006 -0.00033 0.00066 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: -0.00033 0.00000 -0.00033 0.00066 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.210595542 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.065 -1.065 -0.003 0.000 :1S 001: 1S -75.535215525 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.417 -0.417 -0.003 0.000 :1S 002: 1S -75.535217551 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.003 -0.001 -0.003 0.000 :1S 003: 1S -75.535216867 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.010 -0.010 -0.003 0.000 :1S 004: 1S -75.535217185 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.003 -0.001 -0.003 0.000 :1S 005: 1S -75.535216862 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.010 -0.010 -0.003 0.000 :1S 006: 1S -75.535217184 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.015 0.015 -0.003 0.000 :1S 007: 1S -75.535217024 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.015 -0.015 -0.003 0.000 :1S 008: 1S -75.535217328 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.048 0.048 -0.003 0.000 :1S 009: 1S -75.535216896 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.040 -0.040 -0.003 0.000 :1S 010: 1S -75.535217302 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.048 0.048 -0.003 0.000 :1S 011: 1S -75.535216895 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.040 -0.040 -0.003 0.000 :1S 012: 1S -75.535217302 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.048 0.048 -0.003 0.000 :1S 013: 1S -75.535216896 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.040 -0.040 -0.003 0.000 :1S 014: 1S -75.535217302 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.048 0.048 -0.003 0.000 :1S 015: 1S -75.535216895 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.040 -0.040 -0.003 0.000 :1S 016: 1S -75.535217302 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.195 -0.021 -0.003 -0.194 :1S 017: 1S -75.535336272 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.194 -0.021 -0.003 0.193 :1S 018: 1S -75.534999342 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.004 0.000 -0.003 0.003 :1S 019: 1S -75.535243483 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.004 0.000 -0.003 -0.003 :1S 020: 1S -75.535190981 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.195 -0.021 -0.003 0.194 :1S 021: 1S -75.535336272 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.194 -0.021 -0.003 -0.193 :1S 022: 1S -75.534999342 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.004 0.000 -0.003 -0.003 :1S 023: 1S -75.535243483 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.004 0.000 -0.003 0.003 :1S 024: 1S -75.535190981 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.198 -0.021 -0.197 0.000 :1S 025: 1S -75.535336286 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.191 -0.021 0.190 0.000 :1S 026: 1S -75.534999333 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.192 -0.020 0.191 0.000 :1S 027: 1S -75.535336258 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.197 -0.021 -0.196 0.000 :1S 028: 1S -75.534999355 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.001 0.000 -0.001 0.000 :1S 029: 1S -75.535243484 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.006 0.000 -0.006 0.000 :1S 030: 1S -75.535190978 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.006 0.000 -0.006 0.000 :1S 031: 1S -75.535243480 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.001 0.000 -0.001 0.000 :1S 032: 1S -75.535190982 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 0.201 -0.027 -0.128 -0.153 :1S 033: 1S -201.646144544 Ry :2S 033: 2S -18.028714541 Ry :2PP033: 2P* -13.622333949 Ry :2P 033: 2P -13.497663870 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.233 -0.028 0.176 0.151 :1S 034: 1S -201.646007016 Ry :2S 034: 2S -18.028575298 Ry :2PP034: 2P* -13.622194883 Ry :2P 034: 2P -13.497524793 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.236 -0.027 0.178 -0.153 :1S 035: 1S -201.646144529 Ry :2S 035: 2S -18.028714526 Ry :2PP035: 2P* -13.622333934 Ry :2P 035: 2P -13.497663855 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.198 -0.028 -0.126 0.151 :1S 036: 1S -201.646007031 Ry :2S 036: 2S -18.028575312 Ry :2PP036: 2P* -13.622194897 Ry :2P 036: 2P -13.497524807 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.201 -0.027 -0.128 0.153 :1S 037: 1S -201.646144544 Ry :2S 037: 2S -18.028714541 Ry :2PP037: 2P* -13.622333949 Ry :2P 037: 2P -13.497663870 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.233 -0.028 0.176 -0.151 :1S 038: 1S -201.646007016 Ry :2S 038: 2S -18.028575298 Ry :2PP038: 2P* -13.622194883 Ry :2P 038: 2P -13.497524793 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.236 -0.027 0.178 0.153 :1S 039: 1S -201.646144529 Ry :2S 039: 2S -18.028714526 Ry :2PP039: 2P* -13.622333934 Ry :2P 039: 2P -13.497663855 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.198 -0.028 -0.126 -0.151 :1S 040: 1S -201.646007031 Ry :2S 040: 2S -18.028575312 Ry :2PP040: 2P* -13.622194897 Ry :2P 040: 2P -13.497524807 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 1.490 -1.490 0.025 0.000 :1S 041: 1S -201.646613225 Ry :2S 041: 2S -18.029214694 Ry :2PP041: 2P* -13.622830689 Ry :2P 041: 2P -13.498160809 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 1.510 -1.510 0.025 0.000 :1S 042: 1S -201.645539218 Ry :2S 042: 2S -18.028076807 Ry :2PP042: 2P* -13.621699721 Ry :2P 042: 2P -13.497029437 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.030 0.018 0.025 0.000 :1S 043: 1S -201.646097993 Ry :2S 043: 2S -18.028667465 Ry :2PP043: 2P* -13.622286927 Ry :2P 043: 2P -13.497616845 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.030 0.016 0.025 0.000 :1S 044: 1S -201.646053255 Ry :2S 044: 2S -18.028622060 Ry :2PP044: 2P* -13.622241591 Ry :2P 044: 2P -13.497571505 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.030 0.018 0.025 0.000 :1S 045: 1S -201.646097992 Ry :2S 045: 2S -18.028667464 Ry :2PP045: 2P* -13.622286926 Ry :2P 045: 2P -13.497616844 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.030 0.016 0.025 0.000 :1S 046: 1S -201.646053251 Ry :2S 046: 2S -18.028622056 Ry :2PP046: 2P* -13.622241587 Ry :2P 046: 2P -13.497571501 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.025 0.001 0.025 0.000 :1S 047: 1S -201.646100521 Ry :2S 047: 2S -18.028669963 Ry :2PP047: 2P* -13.622289428 Ry :2P 047: 2P -13.497619345 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.025 0.001 0.025 0.000 :1S 048: 1S -201.646050568 Ry :2S 048: 2S -18.028619457 Ry :2PP048: 2P* -13.622238979 Ry :2P 048: 2P -13.497568893 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.919 0.919 0.028 0.000 :1S 049: 1S -201.646074932 Ry :2S 049: 2S -18.028644005 Ry :2PP049: 2P* -13.622263509 Ry :2P 049: 2P -13.497593424 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.332 -0.331 0.024 0.000 :1S 050: 1S -201.646075922 Ry :2S 050: 2S -18.028645063 Ry :2PP050: 2P* -13.622264560 Ry :2P 050: 2P -13.497594475 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.921 0.921 0.022 0.000 :1S 051: 1S -201.646074936 Ry :2S 051: 2S -18.028644008 Ry :2PP051: 2P* -13.622263512 Ry :2P 051: 2P -13.497593427 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.332 -0.331 0.025 0.000 :1S 052: 1S -201.646075920 Ry :2S 052: 2S -18.028645062 Ry :2PP052: 2P* -13.622264558 Ry :2P 052: 2P -13.497594473 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.076 0.071 0.025 0.000 :1S 053: 1S -201.646075325 Ry :2S 053: 2S -18.028644488 Ry :2PP053: 2P* -13.622263982 Ry :2P 053: 2P -13.497593898 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.082 -0.078 0.025 0.000 :1S 054: 1S -201.646075586 Ry :2S 054: 2S -18.028644752 Ry :2PP054: 2P* -13.622264246 Ry :2P 054: 2P -13.497594161 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.075 0.071 0.024 0.000 :1S 055: 1S -201.646075325 Ry :2S 055: 2S -18.028644488 Ry :2PP055: 2P* -13.622263982 Ry :2P 055: 2P -13.497593898 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.082 -0.078 0.025 0.000 :1S 056: 1S -201.646075586 Ry :2S 056: 2S -18.028644752 Ry :2PP056: 2P* -13.622264246 Ry :2P 056: 2P -13.497594161 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.920 0.920 0.025 0.003 :1S 057: 1S -201.646074920 Ry :2S 057: 2S -18.028643994 Ry :2PP057: 2P* -13.622263497 Ry :2P 057: 2P -13.497593413 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.332 -0.331 0.025 0.000 :1S 058: 1S -201.646075921 Ry :2S 058: 2S -18.028645062 Ry :2PP058: 2P* -13.622264558 Ry :2P 058: 2P -13.497594474 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.076 0.071 0.025 0.000 :1S 059: 1S -201.646075327 Ry :2S 059: 2S -18.028644490 Ry :2PP059: 2P* -13.622263984 Ry :2P 059: 2P -13.497593900 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.082 -0.078 0.025 0.000 :1S 060: 1S -201.646075587 Ry :2S 060: 2S -18.028644753 Ry :2PP060: 2P* -13.622264246 Ry :2P 060: 2P -13.497594162 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.920 0.920 0.025 -0.003 :1S 061: 1S -201.646074920 Ry :2S 061: 2S -18.028643994 Ry :2PP061: 2P* -13.622263497 Ry :2P 061: 2P -13.497593413 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.332 -0.331 0.025 0.000 :1S 062: 1S -201.646075921 Ry :2S 062: 2S -18.028645062 Ry :2PP062: 2P* -13.622264558 Ry :2P 062: 2P -13.497594474 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.076 0.071 0.025 0.000 :1S 063: 1S -201.646075327 Ry :2S 063: 2S -18.028644490 Ry :2PP063: 2P* -13.622263984 Ry :2P 063: 2P -13.497593900 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.082 -0.078 0.025 0.000 :1S 064: 1S -201.646075587 Ry :2S 064: 2S -18.028644753 Ry :2PP064: 2P* -13.622264246 Ry :2P 064: 2P -13.497594162 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044218 0.000000 823.018046 873.062264 :RTO002: 2 50.044198 0.000000 823.018048 873.062247 :RTO003: 3 50.044192 0.000000 823.018049 873.062241 :RTO004: 4 50.044196 0.000000 823.018049 873.062245 :RTO005: 5 50.044192 0.000000 823.018049 873.062241 :RTO006: 6 50.044196 0.000000 823.018048 873.062245 :RTO007: 7 50.044195 0.000000 823.018048 873.062243 :RTO008: 8 50.044196 0.000000 823.018048 873.062244 :RTO009: 9 50.044193 0.000000 823.018049 873.062242 :RTO010: 10 50.044197 0.000000 823.018048 873.062245 :RTO011: 11 50.044193 0.000000 823.018049 873.062241 :RTO012: 12 50.044197 0.000000 823.018048 873.062245 :RTO013: 13 50.044193 0.000000 823.018049 873.062241 :RTO014: 14 50.044197 0.000000 823.018048 873.062245 :RTO015: 15 50.044193 0.000000 823.018049 873.062241 :RTO016: 16 50.044197 0.000000 823.018048 873.062245 :RTO017: 17 50.045338 0.000000 823.017981 873.063319 :RTO018: 18 50.046774 0.000000 823.017898 873.064672 :RTO019: 19 50.044435 0.000000 823.018035 873.062470 :RTO020: 20 50.043956 0.000000 823.018062 873.062019 :RTO021: 21 50.045338 0.000000 823.017981 873.063319 :RTO022: 22 50.046774 0.000000 823.017898 873.064672 :RTO023: 23 50.044435 0.000000 823.018035 873.062470 :RTO024: 24 50.043956 0.000000 823.018062 873.062019 :RTO025: 25 50.045338 0.000000 823.017981 873.063319 :RTO026: 26 50.046774 0.000000 823.017898 873.064672 :RTO027: 27 50.045338 0.000000 823.017981 873.063319 :RTO028: 28 50.046774 0.000000 823.017898 873.064672 :RTO029: 29 50.044436 0.000000 823.018035 873.062470 :RTO030: 30 50.043956 0.000000 823.018062 873.062019 :RTO031: 31 50.044435 0.000000 823.018035 873.062470 :RTO032: 32 50.043956 0.000000 823.018062 873.062019 :RTO033: 33 25.473590 0.000000 3536.577559 3562.051149 :RTO034: 34 25.473582 0.000000 3536.577579 3562.051161 :RTO035: 35 25.473590 0.000000 3536.577559 3562.051149 :RTO036: 36 25.473582 0.000000 3536.577579 3562.051161 :RTO037: 37 25.473590 0.000000 3536.577559 3562.051149 :RTO038: 38 25.473582 0.000000 3536.577579 3562.051161 :RTO039: 39 25.473590 0.000000 3536.577559 3562.051149 :RTO040: 40 25.473582 0.000000 3536.577579 3562.051161 :RTO041: 41 25.472845 0.000000 3536.577214 3562.050058 :RTO042: 42 25.474319 0.000000 3536.577916 3562.052235 :RTO043: 43 25.473590 0.000000 3536.577565 3562.051155 :RTO044: 44 25.473582 0.000000 3536.577573 3562.051154 :RTO045: 45 25.473590 0.000000 3536.577565 3562.051155 :RTO046: 46 25.473582 0.000000 3536.577573 3562.051154 :RTO047: 47 25.473581 0.000000 3536.577565 3562.051147 :RTO048: 48 25.473589 0.000000 3536.577572 3562.051161 :RTO049: 49 25.473588 0.000000 3536.577570 3562.051157 :RTO050: 50 25.473586 0.000000 3536.577569 3562.051155 :RTO051: 51 25.473588 0.000000 3536.577570 3562.051157 :RTO052: 52 25.473586 0.000000 3536.577569 3562.051155 :RTO053: 53 25.473585 0.000000 3536.577569 3562.051154 :RTO054: 54 25.473585 0.000000 3536.577569 3562.051154 :RTO055: 55 25.473585 0.000000 3536.577569 3562.051154 :RTO056: 56 25.473585 0.000000 3536.577569 3562.051154 :RTO057: 57 25.473588 0.000000 3536.577570 3562.051157 :RTO058: 58 25.473586 0.000000 3536.577569 3562.051155 :RTO059: 59 25.473585 0.000000 3536.577569 3562.051154 :RTO060: 60 25.473585 0.000000 3536.577569 3562.051154 :RTO061: 61 25.473588 0.000000 3536.577570 3562.051157 :RTO062: 62 25.473586 0.000000 3536.577569 3562.051155 :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 22 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.720D-09 0.776D-09 0.972D-09 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.509E-08 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 4.483E-09 % :INFO : Dynamic rescale 2.742E+01 1.000E-01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Singular value 4.779E+00 Weight 1.000E+00 Projections 3.690E-09 1.649E-09 :INFO : Singular value 2.028E+00 Weight 1.000E+00 Projections 3.678E-09 6.418E-09 :INFO : Singular value 1.297E+00 Weight 1.000E+00 Projections 7.177E-10 -2.514E-08 :INFO : Singular value 9.969E-07 Weight 4.527E-07 Projections 9.717E-11 2.499E-12 :INFO : Singular value 5.421E-08 Weight 1.339E-09 Projections -2.546E-08 1.022E-14 :INFO : Bounds 0.118D+00 0.200D+00 0.184D+00 0.118D+00 :DIRM : MEMORY 5/8 RESCALE 27.42 RED 0.846 PRED 1.000 NEXT 0.545 COND 9.56E-01 :DIRP : |BROYD|= 7.643E-09 |PRATT|= 1.734E-09 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 1.466E-08 |PRATT|= 3.111E-09 ANGLE= 4.9 DEGREES :MIX : MSR1 REGULARIZATION: 1.48E-03 GREED: 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36224643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.534 0.533 0.025 0.000 partial forces :FOR002: 2.ATOM 0.989 0.989 0.026 0.000 partial forces :FOR003: 3.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR004: 4.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR005: 5.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR006: 6.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR007: 7.ATOM 0.046 -0.038 0.026 0.000 partial forces :FOR008: 8.ATOM 0.046 0.038 0.026 0.000 partial forces :FOR009: 9.ATOM 0.132 -0.130 0.025 -0.001 partial forces :FOR010: 10.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR011: 11.ATOM 0.133 -0.130 0.027 -0.001 partial forces :FOR012: 12.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR013: 13.ATOM 0.132 -0.130 0.025 0.001 partial forces :FOR014: 14.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR015: 15.ATOM 0.133 -0.130 0.027 0.001 partial forces :FOR016: 16.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR017: 17.ATOM 0.509 0.076 0.026 0.503 partial forces :FOR018: 18.ATOM 0.506 0.077 0.026 -0.499 partial forces :FOR019: 19.ATOM 0.027 -0.002 0.026 -0.006 partial forces :FOR020: 20.ATOM 0.027 -0.001 0.026 0.006 partial forces :FOR021: 21.ATOM 0.509 0.076 0.026 -0.503 partial forces :FOR022: 22.ATOM 0.506 0.077 0.026 0.499 partial forces :FOR023: 23.ATOM 0.027 -0.002 0.026 0.006 partial forces :FOR024: 24.ATOM 0.027 -0.001 0.026 -0.006 partial forces :FOR025: 25.ATOM 0.533 0.076 0.528 0.000 partial forces :FOR026: 26.ATOM 0.480 0.077 -0.474 0.000 partial forces :FOR027: 27.ATOM 0.483 0.076 -0.477 0.000 partial forces :FOR028: 28.ATOM 0.530 0.076 0.525 0.000 partial forces :FOR029: 29.ATOM 0.018 -0.002 0.018 0.000 partial forces :FOR030: 30.ATOM 0.031 -0.001 0.031 0.000 partial forces :FOR031: 31.ATOM 0.032 -0.002 0.032 0.000 partial forces :FOR032: 32.ATOM 0.019 -0.001 0.019 0.000 partial forces :FOR033: 33.ATOM 0.013 -0.002 -0.003 -0.012 partial forces :FOR034: 34.ATOM 0.023 -0.002 0.020 0.011 partial forces :FOR035: 35.ATOM 0.024 -0.002 0.021 -0.012 partial forces :FOR036: 36.ATOM 0.011 -0.002 -0.002 0.011 partial forces :FOR037: 37.ATOM 0.013 -0.002 -0.003 0.012 partial forces :FOR038: 38.ATOM 0.023 -0.002 0.020 -0.011 partial forces :FOR039: 39.ATOM 0.024 -0.002 0.021 0.012 partial forces :FOR040: 40.ATOM 0.011 -0.002 -0.002 -0.011 partial forces :FOR041: 41.ATOM 0.394 0.394 0.009 0.000 partial forces :FOR042: 42.ATOM 0.371 0.371 0.009 0.000 partial forces :FOR043: 43.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR044: 44.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR045: 45.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR046: 46.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR047: 47.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR048: 48.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR049: 49.ATOM 0.024 0.023 0.008 0.000 partial forces :FOR050: 50.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR051: 51.ATOM 0.026 0.024 0.010 0.000 partial forces :FOR052: 52.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR053: 53.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR054: 54.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR055: 55.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR056: 56.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR057: 57.ATOM 0.026 0.024 0.009 -0.001 partial forces :FOR058: 58.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR059: 59.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR060: 60.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR061: 61.ATOM 0.026 0.024 0.009 0.001 partial forces :FOR062: 62.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR063: 63.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR064: 64.ATOM 0.011 -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.533 0.025 0.000 partial forces :FCA002: 2.ATOM 0.989 0.026 0.000 partial forces :FCA003: 3.ATOM 0.000 0.026 0.000 partial forces :FCA004: 4.ATOM 0.026 0.026 0.000 partial forces :FCA005: 5.ATOM 0.000 0.026 0.000 partial forces :FCA006: 6.ATOM 0.026 0.026 0.000 partial forces :FCA007: 7.ATOM -0.038 0.026 0.000 partial forces :FCA008: 8.ATOM 0.038 0.026 0.000 partial forces :FCA009: 9.ATOM -0.130 0.025 -0.001 partial forces :FCA010: 10.ATOM 0.104 0.026 0.000 partial forces :FCA011: 11.ATOM -0.130 0.027 -0.001 partial forces :FCA012: 12.ATOM 0.104 0.025 0.000 partial forces :FCA013: 13.ATOM -0.130 0.025 0.001 partial forces :FCA014: 14.ATOM 0.104 0.026 0.000 partial forces :FCA015: 15.ATOM -0.130 0.027 0.001 partial forces :FCA016: 16.ATOM 0.104 0.025 0.000 partial forces :FCA017: 17.ATOM 0.076 0.026 0.503 partial forces :FCA018: 18.ATOM 0.077 0.026 -0.499 partial forces :FCA019: 19.ATOM -0.002 0.026 -0.006 partial forces :FCA020: 20.ATOM -0.001 0.026 0.006 partial forces :FCA021: 21.ATOM 0.076 0.026 -0.503 partial forces :FCA022: 22.ATOM 0.077 0.026 0.499 partial forces :FCA023: 23.ATOM -0.002 0.026 0.006 partial forces :FCA024: 24.ATOM -0.001 0.026 -0.006 partial forces :FCA025: 25.ATOM 0.076 0.528 0.000 partial forces :FCA026: 26.ATOM 0.077 -0.474 0.000 partial forces :FCA027: 27.ATOM 0.076 -0.477 0.000 partial forces :FCA028: 28.ATOM 0.076 0.525 0.000 partial forces :FCA029: 29.ATOM -0.002 0.018 0.000 partial forces :FCA030: 30.ATOM -0.001 0.031 0.000 partial forces :FCA031: 31.ATOM -0.002 0.032 0.000 partial forces :FCA032: 32.ATOM -0.001 0.019 0.000 partial forces :FCA033: 33.ATOM -0.002 -0.003 -0.012 partial forces :FCA034: 34.ATOM -0.002 0.020 0.011 partial forces :FCA035: 35.ATOM -0.002 0.021 -0.012 partial forces :FCA036: 36.ATOM -0.002 -0.002 0.011 partial forces :FCA037: 37.ATOM -0.002 -0.003 0.012 partial forces :FCA038: 38.ATOM -0.002 0.020 -0.011 partial forces :FCA039: 39.ATOM -0.002 0.021 0.012 partial forces :FCA040: 40.ATOM -0.002 -0.002 -0.011 partial forces :FCA041: 41.ATOM 0.394 0.009 0.000 partial forces :FCA042: 42.ATOM 0.371 0.009 0.000 partial forces :FCA043: 43.ATOM 0.002 0.009 0.000 partial forces :FCA044: 44.ATOM 0.001 0.009 0.000 partial forces :FCA045: 45.ATOM 0.002 0.009 0.000 partial forces :FCA046: 46.ATOM 0.001 0.009 0.000 partial forces :FCA047: 47.ATOM 0.000 0.009 0.000 partial forces :FCA048: 48.ATOM 0.000 0.009 0.000 partial forces :FCA049: 49.ATOM 0.023 0.008 0.000 partial forces :FCA050: 50.ATOM -0.026 0.009 0.000 partial forces :FCA051: 51.ATOM 0.024 0.010 0.000 partial forces :FCA052: 52.ATOM -0.026 0.009 0.000 partial forces :FCA053: 53.ATOM 0.005 0.009 0.000 partial forces :FCA054: 54.ATOM -0.006 0.009 0.000 partial forces :FCA055: 55.ATOM 0.005 0.009 0.000 partial forces :FCA056: 56.ATOM -0.006 0.009 0.000 partial forces :FCA057: 57.ATOM 0.024 0.009 -0.001 partial forces :FCA058: 58.ATOM -0.026 0.009 0.000 partial forces :FCA059: 59.ATOM 0.005 0.009 0.000 partial forces :FCA060: 60.ATOM -0.006 0.009 0.000 partial forces :FCA061: 61.ATOM 0.024 0.009 0.001 partial forces :FCA062: 62.ATOM -0.026 0.009 0.000 partial forces :FCA063: 63.ATOM 0.005 0.009 0.000 partial forces :FCA064: 64.ATOM -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.533000000 0.025000000 0.000000000 partial forces :FGL002: 2.ATOM 0.989000000 0.026000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL004: 4.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL005: 5.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL006: 6.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL007: 7.ATOM -0.038000000 0.026000000 0.000000000 partial forces :FGL008: 8.ATOM 0.038000000 0.026000000 0.000000000 partial forces :FGL009: 9.ATOM -0.130000000 0.025000000 -0.001000000 partial forces :FGL010: 10.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL011: 11.ATOM -0.130000000 0.027000000 -0.001000000 partial forces :FGL012: 12.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL013: 13.ATOM -0.130000000 0.025000000 0.001000000 partial forces :FGL014: 14.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL015: 15.ATOM -0.130000000 0.027000000 0.001000000 partial forces :FGL016: 16.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL017: 17.ATOM 0.076000000 0.026000000 0.503000000 partial forces :FGL018: 18.ATOM 0.077000000 0.026000000 -0.499000000 partial forces :FGL019: 19.ATOM -0.002000000 0.026000000 -0.006000000 partial forces :FGL020: 20.ATOM -0.001000000 0.026000000 0.006000000 partial forces :FGL021: 21.ATOM 0.076000000 0.026000000 -0.503000000 partial forces :FGL022: 22.ATOM 0.077000000 0.026000000 0.499000000 partial forces :FGL023: 23.ATOM -0.002000000 0.026000000 0.006000000 partial forces :FGL024: 24.ATOM -0.001000000 0.026000000 -0.006000000 partial forces :FGL025: 25.ATOM 0.076000000 0.528000000 0.000000000 partial forces :FGL026: 26.ATOM 0.077000000 -0.474000000 0.000000000 partial forces :FGL027: 27.ATOM 0.076000000 -0.477000000 0.000000000 partial forces :FGL028: 28.ATOM 0.076000000 0.525000000 0.000000000 partial forces :FGL029: 29.ATOM -0.002000000 0.018000000 0.000000000 partial forces :FGL030: 30.ATOM -0.001000000 0.031000000 0.000000000 partial forces :FGL031: 31.ATOM -0.002000000 0.032000000 0.000000000 partial forces :FGL032: 32.ATOM -0.001000000 0.019000000 0.000000000 partial forces :FGL033: 33.ATOM -0.002000000 -0.003000000 -0.012000000 partial forces :FGL034: 34.ATOM -0.002000000 0.020000000 0.011000000 partial forces :FGL035: 35.ATOM -0.002000000 0.021000000 -0.012000000 partial forces :FGL036: 36.ATOM -0.002000000 -0.002000000 0.011000000 partial forces :FGL037: 37.ATOM -0.002000000 -0.003000000 0.012000000 partial forces :FGL038: 38.ATOM -0.002000000 0.020000000 -0.011000000 partial forces :FGL039: 39.ATOM -0.002000000 0.021000000 0.012000000 partial forces :FGL040: 40.ATOM -0.002000000 -0.002000000 -0.011000000 partial forces :FGL041: 41.ATOM 0.394000000 0.009000000 0.000000000 partial forces :FGL042: 42.ATOM 0.371000000 0.009000000 0.000000000 partial forces :FGL043: 43.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL044: 44.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL045: 45.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL046: 46.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL047: 47.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL048: 48.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL049: 49.ATOM 0.023000000 0.008000000 0.000000000 partial forces :FGL050: 50.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL051: 51.ATOM 0.024000000 0.010000000 0.000000000 partial forces :FGL052: 52.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL053: 53.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL054: 54.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL055: 55.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL056: 56.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL057: 57.ATOM 0.024000000 0.009000000 -0.001000000 partial forces :FGL058: 58.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL059: 59.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL060: 60.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL061: 61.ATOM 0.024000000 0.009000000 0.001000000 partial forces :FGL062: 62.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL063: 63.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL064: 64.ATOM -0.006000000 0.009000000 0.000000000 partial forces --------- :ITE036: 36. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00053 *10**21 V / m**2 V20 TOT/SRF= 0.00034 -0.00001 V22 TOT/SRF= -0.00033 0.00002 V22M TOT/SRF= -0.00003 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00053 -0.00003 0.00000 -0.00053 0.00000 0.00000 -0.00003 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 0.00040 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0463 0.0000 0.0463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.6 :ETA001: ASYMM. ETA = 0.49537 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9629 0.0000 -0.9629 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 43.9 :ETA002: ASYMM. ETA = 0.01221 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16082E+00 :EFG003: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0186 0.0000 -0.0186 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.05917 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.3 :ETA004: ASYMM. ETA = 0.01798 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00017 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0450 0.0000 0.0450 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 2.6 :ETA005: ASYMM. ETA = 0.00452 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0030 0.0000 -0.0030 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.2 :ETA006: ASYMM. ETA = 0.00987 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0312 0.0000 0.0312 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 1.8 :ETA007: ASYMM. ETA = 0.00852 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0008 0.0000 0.0008 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00530 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 -0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 -0.7499 0.8861 0.1526 1.0000 0.2894 1.0000 -0.4709 :ANG009: ANGLE WITH OLD X-AXIS = 40.8 :ETA009: ASYMM. ETA = 0.95590 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 0.0879 -0.9350 1.0000 0.0079 -0.0805 -0.0895 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.0 :ETA010: ASYMM. ETA = 0.26039 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 -0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 0.7502 -0.8864 -0.1528 1.0000 0.2891 1.0000 0.4712 :ANG011: ANGLE WITH OLD X-AXIS = 40.8 :ETA011: ASYMM. ETA = 0.95740 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 0.0879 0.9351 1.0000 -0.0080 -0.0805 0.0896 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 43.0 :ETA012: ASYMM. ETA = 0.26161 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16082E+00 :EFG013: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 -0.7499 0.8861 -0.1526 1.0000 -0.2894 1.0000 0.4709 :ANG013: ANGLE WITH OLD X-AXIS = 40.8 :ETA013: ASYMM. ETA = 0.95590 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16082E+00 :EFG014: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0879 -0.9350 1.0000 -0.0079 0.0805 0.0895 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 43.0 :ETA014: ASYMM. ETA = 0.26039 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16082E+00 :EFG015: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 0.7502 -0.8864 0.1528 1.0000 -0.2891 1.0000 -0.4712 :ANG015: ANGLE WITH OLD X-AXIS = 40.8 :ETA015: ASYMM. ETA = 0.95740 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16082E+00 :EFG016: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 -0.0879 0.9351 1.0000 0.0080 0.0805 -0.0896 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 43.0 :ETA016: ASYMM. ETA = 0.26161 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16067E+00 :EFG017: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.1034 0.0001 -0.0001 0.0000 1.0000 -0.1034 1.0000 0.0000 :ANG017: ANGLE WITH OLD X-AXIS = 5.9 :ETA017: ASYMM. ETA = 0.30617 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16098E+00 :EFG018: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1270 -0.0001 0.0001 0.0000 1.0000 0.1270 1.0000 0.0000 :ANG018: ANGLE WITH OLD X-AXIS = 7.2 :ETA018: ASYMM. ETA = 0.38997 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16079E+00 :EFG019: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0007 0.0000 0.0000 0.0000 1.0000 0.0007 1.0000 0.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.36543 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16086E+00 :EFG020: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0056 0.0000 0.0000 0.0000 1.0000 0.0056 1.0000 0.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.3 :ETA020: ASYMM. ETA = 0.10060 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16067E+00 :EFG021: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 -0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 -0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1034 0.0001 -0.0001 0.0000 1.0000 0.1034 1.0000 0.0000 :ANG021: ANGLE WITH OLD X-AXIS = 5.9 :ETA021: ASYMM. ETA = 0.30617 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16098E+00 :EFG022: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 -0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 -0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 0.1270 -0.0001 0.0001 0.0000 1.0000 -0.1270 1.0000 0.0000 :ANG022: ANGLE WITH OLD X-AXIS = 7.2 :ETA022: ASYMM. ETA = 0.38997 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16079E+00 :EFG023: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 0.0000 0.0000 1.0000 -0.0007 1.0000 0.0000 :ANG023: ANGLE WITH OLD X-AXIS = 0.0 :ETA023: ASYMM. ETA = 0.36543 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16086E+00 :EFG024: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 0.0000 0.0000 1.0000 -0.0056 1.0000 0.0000 :ANG024: ANGLE WITH OLD X-AXIS = 0.3 :ETA024: ASYMM. ETA = 0.10060 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16067E+00 :EFG025: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00029 0.00000 -0.00113 0.00000 0.00000 0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.1143 0.0000 -0.1143 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG025: ANGLE WITH OLD X-AXIS = 6.5 :ETA025: ASYMM. ETA = 0.54585 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16098E+00 :EFG026: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00029 0.00000 0.00094 0.00000 0.00000 0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG026: ANGLE WITH OLD X-AXIS = 6.5 :ETA026: ASYMM. ETA = 0.16020 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16067E+00 :EFG027: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 -0.00029 0.00000 -0.00113 0.00000 0.00000 -0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG027: ANGLE WITH OLD X-AXIS = 6.5 :ETA027: ASYMM. ETA = 0.54639 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16098E+00 :EFG028: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 -0.00029 0.00000 0.00094 0.00000 0.00000 -0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 0.1138 0.0000 -0.1138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG028: ANGLE WITH OLD X-AXIS = 6.5 :ETA028: ASYMM. ETA = 0.16052 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16079E+00 :EFG029: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0013 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG029: ANGLE WITH OLD X-AXIS = 0.1 :ETA029: ASYMM. ETA = 0.43164 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16086E+00 :EFG030: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00016 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0010 -0.0010 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG030: ANGLE WITH OLD X-AXIS = 0.1 :ETA030: ASYMM. ETA = 0.68675 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16079E+00 :EFG031: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG031: ANGLE WITH OLD X-AXIS = 0.1 :ETA031: ASYMM. ETA = 0.43172 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16086E+00 :EFG032: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0012 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG032: ANGLE WITH OLD X-AXIS = 0.1 :ETA032: ASYMM. ETA = 0.68631 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24795E+00 :EFG033: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 0.00053 0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1680 0.1149 -0.1516 0.8190 1.0000 -0.0438 1.0000 -0.8383 :ANG033: ANGLE WITH OLD X-AXIS = 11.5 :ETA033: ASYMM. ETA = 0.23507 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24810E+00 :EFG034: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 0.00053 0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 0.4106 0.3391 1.0000 -0.7336 -0.1619 0.8184 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 24.7 :ETA034: ASYMM. ETA = 0.07676 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24795E+00 :EFG035: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 -0.00053 0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1679 -0.1151 0.1517 -0.8190 1.0000 -0.0437 1.0000 0.8383 :ANG035: ANGLE WITH OLD X-AXIS = 11.5 :ETA035: ASYMM. ETA = 0.23515 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24810E+00 :EFG036: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 -0.00053 0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 0.4092 -0.3383 1.0000 0.7340 -0.1609 -0.8185 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 24.6 :ETA036: ASYMM. ETA = 0.07675 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24795E+00 :EFG037: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 0.00053 -0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 -0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1680 0.1149 -0.1516 -0.8190 1.0000 0.0438 1.0000 0.8383 :ANG037: ANGLE WITH OLD X-AXIS = 11.5 :ETA037: ASYMM. ETA = 0.23507 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24810E+00 :EFG038: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 0.00053 -0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 -0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 -0.4106 0.3391 1.0000 0.7336 0.1619 -0.8184 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 24.7 :ETA038: ASYMM. ETA = 0.07676 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24795E+00 :EFG039: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 -0.00053 -0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 -0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1679 -0.1151 0.1517 0.8190 1.0000 0.0437 1.0000 -0.8383 :ANG039: ANGLE WITH OLD X-AXIS = 11.5 :ETA039: ASYMM. ETA = 0.23515 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24810E+00 :EFG040: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 -0.00053 -0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 -0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 -0.4092 -0.3383 1.0000 -0.7340 0.1609 0.8185 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 24.6 :ETA040: ASYMM. ETA = 0.07675 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24722E+00 :EFG041: EFG = -0.00288 *10**21 V / m**2 V20 TOT/SRF= 0.00167 -0.00051 V22 TOT/SRF= -0.00191 0.00088 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00288 0.00000 0.00000 -0.00288 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 0.00094 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 0.00193 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG041: ANGLE WITH OLD X-AXIS = 0.0 :ETA041: ASYMM. ETA = 0.34279 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24883E+00 :EFG042: EFG = 0.00124 *10**21 V / m**2 V20 TOT/SRF= -0.00012 0.00050 V22 TOT/SRF= 0.00117 -0.00086 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00124 -0.00001 0.00000 0.00124 0.00000 0.00000 -0.00001 -0.00111 0.00000 0.00000 -0.00111 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0024 0.0000 -0.0024 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG042: ANGLE WITH OLD X-AXIS = 0.1 :ETA042: ASYMM. ETA = 0.78602 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24800E+00 :EFG043: EFG = -0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00085 0.00000 V22 TOT/SRF= -0.00100 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 0.00098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG043: ANGLE WITH OLD X-AXIS = 0.0 :ETA043: ASYMM. ETA = 0.31214 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24805E+00 :EFG044: EFG = -0.00108 *10**21 V / m**2 V20 TOT/SRF= 0.00026 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 -0.00108 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG044: ANGLE WITH OLD X-AXIS = 0.0 :ETA044: ASYMM. ETA = 0.44974 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24800E+00 :EFG045: EFG = 0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00129 0.00001 V22 TOT/SRF= -0.00074 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG045: ANGLE WITH OLD X-AXIS = 0.0 :ETA045: ASYMM. ETA = 0.99518 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24805E+00 :EFG046: EFG = 0.00078 *10**21 V / m**2 V20 TOT/SRF= -0.00008 -0.00002 V22 TOT/SRF= 0.00073 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG046: ANGLE WITH OLD X-AXIS = 0.0 :ETA046: ASYMM. ETA = 0.75139 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24800E+00 :EFG047: EFG = -0.00113 *10**21 V / m**2 V20 TOT/SRF= 0.00091 0.00000 V22 TOT/SRF= -0.00060 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 0.00106 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG047: ANGLE WITH OLD X-AXIS = 0.0 :ETA047: ASYMM. ETA = 0.86806 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24805E+00 :EFG048: EFG = -0.00072 *10**21 V / m**2 V20 TOT/SRF= 0.00022 -0.00001 V22 TOT/SRF= 0.00060 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00047 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 -0.00072 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG048: ANGLE WITH OLD X-AXIS = 0.0 :ETA048: ASYMM. ETA = 0.29106 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24803E+00 :EFG049: EFG = -0.01445 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= -0.01414 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 -0.01414 0.00000 -0.01445 0.00000 0.00000 -0.01414 -0.00038 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 0.9948 1.0000 0.0000 1.0000 -0.9948 0.0000 0.0000 0.0000 1.0000 :ANG049: ANGLE WITH OLD X-AXIS = 45.2 :ETA049: ASYMM. ETA = 0.91447 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24803E+00 :EFG050: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00377 0.00000 -0.00408 0.00000 0.00000 0.00377 -0.00035 0.00000 0.00000 0.00346 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG -0.9915 1.0000 0.0000 1.0000 0.9915 0.0000 0.0000 0.0000 1.0000 :ANG050: ANGLE WITH OLD X-AXIS = 134.8 :ETA050: ASYMM. ETA = 0.69169 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24803E+00 :EFG051: EFG = -0.01452 *10**21 V / m**2 V20 TOT/SRF= 0.00053 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= 0.01421 0.00041 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.01421 0.00000 -0.01452 0.00000 0.00000 0.01421 -0.00038 0.00000 0.00000 0.01391 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG -0.9948 1.0000 0.0000 1.0000 0.9948 0.0000 0.0000 0.0000 1.0000 :ANG051: ANGLE WITH OLD X-AXIS = 134.9 :ETA051: ASYMM. ETA = 0.91508 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24803E+00 :EFG052: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00377 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00377 0.00000 -0.00408 0.00000 0.00000 -0.00377 -0.00035 0.00000 0.00000 0.00345 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 0.9915 1.0000 0.0000 1.0000 -0.9915 0.0000 0.0000 0.0000 1.0000 :ANG052: ANGLE WITH OLD X-AXIS = 45.2 :ETA052: ASYMM. ETA = 0.69158 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24803E+00 :EFG053: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00014 0.00000 -0.00046 0.00000 0.00000 0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG -0.9600 1.0000 0.0000 1.0000 0.9600 0.0000 0.0000 0.0000 1.0000 :ANG053: ANGLE WITH OLD X-AXIS = 133.8 :ETA053: ASYMM. ETA = 0.41505 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24803E+00 :EFG054: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 -0.00006 0.00000 -0.00039 0.00000 0.00000 -0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9859 0.0000 0.9859 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG054: ANGLE WITH OLD X-AXIS = 44.6 :ETA054: ASYMM. ETA = 0.19672 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24803E+00 :EFG055: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= -0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 -0.00014 0.00000 -0.00046 0.00000 0.00000 -0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 0.9601 1.0000 0.0000 1.0000 -0.9601 0.0000 0.0000 0.0000 1.0000 :ANG055: ANGLE WITH OLD X-AXIS = 46.2 :ETA055: ASYMM. ETA = 0.41567 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24803E+00 :EFG056: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00006 0.00000 -0.00039 0.00000 0.00000 0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 0.9857 0.0000 -0.9857 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG056: ANGLE WITH OLD X-AXIS = 44.6 :ETA056: ASYMM. ETA = 0.19663 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24803E+00 :EFG057: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.01416 -0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 -0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 -0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG -0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 0.9711 0.0000 :ANG057: ANGLE WITH OLD X-AXIS = 134.2 :ETA057: ASYMM. ETA = 0.94943 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24803E+00 :EFG058: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00377 0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG 0.8858 1.0000 0.0000 0.0001 -0.0002 1.0000 1.0000 -0.8858 -0.0001 :ANG058: ANGLE WITH OLD X-AXIS = 48.5 :ETA058: ASYMM. ETA = 0.82311 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24803E+00 :EFG059: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 -0.1369 0.0043 :ANG059: ANGLE WITH OLD X-AXIS = 82.2 :ETA059: ASYMM. ETA = 0.01449 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24803E+00 :EFG060: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 -0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 -0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0653 0.0054 -0.0054 0.0000 1.0000 0.0653 1.0000 0.0004 :ANG060: ANGLE WITH OLD X-AXIS = 3.8 :ETA060: ASYMM. ETA = 0.01211 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24803E+00 :EFG061: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.01416 0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG 0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 -0.9711 0.0000 :ANG061: ANGLE WITH OLD X-AXIS = 45.8 :ETA061: ASYMM. ETA = 0.94943 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24803E+00 :EFG062: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00377 -0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 -0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 -0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG -0.8858 1.0000 0.0000 -0.0001 -0.0002 1.0000 1.0000 0.8858 0.0001 :ANG062: ANGLE WITH OLD X-AXIS = 131.5 :ETA062: ASYMM. ETA = 0.82311 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24803E+00 :EFG063: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 -0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 -0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG -0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 0.1369 -0.0043 :ANG063: ANGLE WITH OLD X-AXIS = 97.8 :ETA063: ASYMM. ETA = 0.01449 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24803E+00 :EFG064: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0653 0.0054 -0.0054 0.0000 1.0000 -0.0653 1.0000 -0.0004 :ANG064: ANGLE WITH OLD X-AXIS = 3.8 :ETA064: ASYMM. ETA = 0.01211 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.598 1.598 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.406 1.406 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.029 0.000 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.060 -0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.060 0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.180 -0.178 0.028 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.181 -0.178 0.030 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.180 -0.178 0.028 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.181 -0.178 0.030 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.704 0.097 0.029 0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.700 0.098 0.029 -0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.030 -0.002 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.030 -0.001 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.704 0.097 0.029 -0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.700 0.098 0.029 0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.030 -0.002 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.030 -0.001 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.732 0.097 0.725 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.671 0.098 -0.664 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.675 0.096 -0.668 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.727 0.097 0.721 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.020 -0.002 0.019 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.037 -0.001 0.037 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.038 -0.002 0.038 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.020 -0.001 0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 0.190 0.025 0.125 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.211 0.026 -0.156 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.212 0.025 -0.157 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.189 0.026 0.124 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.190 0.025 0.125 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.211 0.026 -0.156 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.212 0.025 -0.157 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.189 0.026 0.124 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 1.884 1.884 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 1.881 1.881 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.896 -0.896 -0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.305 0.305 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.897 -0.897 -0.012 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.068 -0.066 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.897 -0.896 -0.016 -0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.897 -0.896 -0.016 0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.074 0.072 -0.016 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214005E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214005E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214006E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153841E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212726E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212726E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212610E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212610E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212550E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212550E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212580E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212580E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212581E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212581E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212580E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212580E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212582E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212580E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212580E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212857E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212857E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212580E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212580E-04 :DEN : DENSITY INTEGRAL = -17782.19947491 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 :EIG00011: -3.7371422 -3.7371418 -3.7371369 -3.7371364 -3.7371357 :EIG00016: -3.7371338 -3.7371317 -3.7371309 -3.7371289 -3.7371287 :EIG00021: -3.7371272 -3.7371271 -3.7371201 -3.7371196 -3.7371039 :EIG00026: -3.7371006 -3.7371001 -3.7370942 -3.7369711 -3.7369633 :EIG00031: -3.7369628 -3.7369554 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1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 :EIG00616: 1.4963844 1.4963984 1.4964060 1.5147519 1.5147718 :EIG00621: 1.5147974 1.5179064 1.5179325 1.5179510 1.5184173 :EIG00626: 1.5184424 1.5184496 1.5365714 1.5365771 1.5366201 :EIG00631: 1.5366258 1.5366738 1.5366821 1.5596839 1.5597097 :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 :EIG00666: 1.6484367 1.6484641 1.6502069 1.6502104 1.6502186 :EIG00671: 1.6703411 1.6703511 1.6703593 1.6726171 1.6726724 :EIG00676: 1.6726907 1.6727002 1.6727137 1.6727664 1.6894605 :EIG00681: 1.6998756 1.6998969 1.7093100 1.7093283 1.7093740 :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 :EIG00716: 1.8154775 1.8154912 1.8155114 1.8161040 1.8161476 :EIG00721: 1.8161836 1.8229705 1.8229991 1.8230234 1.8245379 :EIG00726: 1.8246468 1.8247525 1.8287494 1.8287700 1.8287926 :EIG00731: 1.8288100 1.8288206 1.8288436 1.8385566 1.8385697 :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 :EIG00766: 1.9244052 1.9244162 1.9244211 1.9323588 1.9323875 :EIG00771: 1.9324050 1.9341708 1.9341870 1.9355141 1.9355929 :EIG00776: 1.9356069 1.9356175 1.9356315 1.9357070 1.9548808 :EIG00781: 1.9549032 1.9549486 1.9549500 1.9549978 1.9550199 :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 :EIG00816: 2.0735491 2.0735710 2.0778366 2.0778443 2.0778555 :EIG00821: 2.0797683 2.0798229 2.0798658 2.0812044 2.0812446 :EIG00826: 2.0812859 2.0910643 2.0910779 2.0911242 2.0911319 :EIG00831: 2.0911782 2.0911935 2.1074457 2.1074579 2.1074742 :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 :EIG00866: 2.1817554 2.1817812 2.1919942 2.1920055 2.1920226 :EIG00871: 2.1920272 2.1920429 2.1920552 2.2029699 2.2029952 :EIG00876: 2.2030305 2.2053693 2.2054318 2.2054895 2.2203274 :EIG00881: 2.2203372 2.2203446 2.2334998 2.2335035 2.2335049 :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 :EIG00916: 2.3001176 2.3001679 2.3001722 2.3001734 2.3001795 :EIG00921: 2.3002413 2.3094622 2.3094724 2.3094850 2.3274057 :EIG00926: 2.3274816 2.3275567 2.3439081 2.3439979 2.3440880 :EIG00931: 2.3707874 2.3707933 2.3707999 2.3756440 2.3756799 :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 :EIG00966: 2.4238277 2.4312168 2.4313075 2.4313224 2.4313342 :EIG00971: 2.4313496 2.4314475 2.4375710 2.4376661 2.4376784 :EIG00976: 2.4376816 2.4376898 2.4377822 2.4382988 2.4383443 :EIG00981: 2.4383953 2.4694056 2.4694312 2.4694900 2.4694938 :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154550 -0.154550 2.00000000 :BAN00247: 247 -0.154520 -0.154520 2.00000000 :BAN00248: 248 -0.154491 -0.154491 2.00000000 :BAN00249: 249 -0.153861 -0.153861 2.00000000 :BAN00250: 250 -0.153800 -0.153800 2.00000000 :BAN00251: 251 -0.153736 -0.153736 2.00000000 :BAN00252: 252 -0.151693 -0.151693 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151633 -0.151633 2.00000000 :BAN00255: 255 -0.143226 -0.143226 2.00000000 :BAN00256: 256 -0.143225 -0.143225 2.00000000 :BAN00257: 257 0.263327 0.263327 0.00000000 :BAN00258: 258 0.335853 0.335853 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335921 0.335921 0.00000000 :BAN00261: 261 0.381414 0.381414 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00058 -0.00003 0.00015 0.00042 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00009 0.00000 -0.00010 0.00018 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ004: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00009 0.00000 -0.00009 0.00017 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ006: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ014: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ016: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ018: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00035 0.00000 0.00022 0.00013 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ020: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00035 0.00000 0.00022 0.00013 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00100 0.00022 0.00125 -0.00025 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ026: 0.00082 0.00021 -0.00142 0.00061 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00100 -0.00021 0.00125 -0.00025 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ028: 0.00082 -0.00021 -0.00142 0.00061 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ030: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ032: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00209 0.00052 0.00055 0.00154 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00209 0.00052 0.00055 0.00154 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00424 0.00000 0.00162 0.00262 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R :VZZ042: 0.00257 -0.00001 -0.00178 -0.00080 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00147 0.00000 0.00049 0.00098 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: 0.00076 0.00000 -0.00106 0.00030 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00147 0.00000 -0.00001 0.00148 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: 0.00076 0.00000 -0.00068 -0.00008 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00112 0.00000 0.00007 0.00105 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: 0.00045 0.00000 -0.00072 0.00027 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00024 -0.01367 -0.00038 0.00062 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: -0.00028 0.00370 -0.00035 0.00063 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00024 0.01374 -0.00038 0.00062 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: -0.00028 -0.00370 -0.00035 0.00063 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00032 0.00013 -0.00033 0.00066 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: -0.00033 -0.00006 -0.00033 0.00066 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00032 -0.00013 -0.00033 0.00066 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: -0.00033 0.00006 -0.00033 0.00066 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: -0.00033 0.00000 -0.00033 0.00066 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.210595476 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.065 -1.065 -0.003 0.000 :1S 001: 1S -75.535215524 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.417 -0.417 -0.003 0.000 :1S 002: 1S -75.535217550 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.003 -0.001 -0.003 0.000 :1S 003: 1S -75.535216866 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.010 -0.010 -0.003 0.000 :1S 004: 1S -75.535217184 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.003 -0.001 -0.003 0.000 :1S 005: 1S -75.535216861 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.010 -0.010 -0.003 0.000 :1S 006: 1S -75.535217183 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.015 0.015 -0.003 0.000 :1S 007: 1S -75.535217023 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.015 -0.015 -0.003 0.000 :1S 008: 1S -75.535217327 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.048 0.048 -0.003 0.000 :1S 009: 1S -75.535216895 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.040 -0.040 -0.003 0.000 :1S 010: 1S -75.535217301 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.048 0.048 -0.003 0.000 :1S 011: 1S -75.535216894 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.040 -0.040 -0.003 0.000 :1S 012: 1S -75.535217301 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.048 0.048 -0.003 0.000 :1S 013: 1S -75.535216895 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.040 -0.040 -0.003 0.000 :1S 014: 1S -75.535217301 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.048 0.048 -0.003 0.000 :1S 015: 1S -75.535216894 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.040 -0.040 -0.003 0.000 :1S 016: 1S -75.535217301 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.195 -0.021 -0.003 -0.194 :1S 017: 1S -75.535336272 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.194 -0.021 -0.003 0.193 :1S 018: 1S -75.534999343 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.004 0.000 -0.003 0.003 :1S 019: 1S -75.535243482 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.004 0.000 -0.003 -0.003 :1S 020: 1S -75.535190980 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.195 -0.021 -0.003 0.194 :1S 021: 1S -75.535336272 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.194 -0.021 -0.003 -0.193 :1S 022: 1S -75.534999343 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.004 0.000 -0.003 -0.003 :1S 023: 1S -75.535243482 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.004 0.000 -0.003 0.003 :1S 024: 1S -75.535190980 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.198 -0.021 -0.197 0.000 :1S 025: 1S -75.535336286 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.191 -0.021 0.190 0.000 :1S 026: 1S -75.534999335 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.192 -0.020 0.191 0.000 :1S 027: 1S -75.535336257 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.197 -0.021 -0.196 0.000 :1S 028: 1S -75.534999357 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.001 0.000 -0.001 0.000 :1S 029: 1S -75.535243484 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.006 0.000 -0.006 0.000 :1S 030: 1S -75.535190977 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.006 0.000 -0.006 0.000 :1S 031: 1S -75.535243480 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.001 0.000 -0.001 0.000 :1S 032: 1S -75.535190980 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 0.201 -0.027 -0.128 -0.153 :1S 033: 1S -201.646144543 Ry :2S 033: 2S -18.028714541 Ry :2PP033: 2P* -13.622333949 Ry :2P 033: 2P -13.497663869 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.233 -0.028 0.176 0.151 :1S 034: 1S -201.646007016 Ry :2S 034: 2S -18.028575298 Ry :2PP034: 2P* -13.622194883 Ry :2P 034: 2P -13.497524793 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.236 -0.027 0.178 -0.153 :1S 035: 1S -201.646144529 Ry :2S 035: 2S -18.028714526 Ry :2PP035: 2P* -13.622333934 Ry :2P 035: 2P -13.497663855 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.198 -0.028 -0.126 0.151 :1S 036: 1S -201.646007030 Ry :2S 036: 2S -18.028575312 Ry :2PP036: 2P* -13.622194897 Ry :2P 036: 2P -13.497524807 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.201 -0.027 -0.128 0.153 :1S 037: 1S -201.646144543 Ry :2S 037: 2S -18.028714541 Ry :2PP037: 2P* -13.622333949 Ry :2P 037: 2P -13.497663869 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.233 -0.028 0.176 -0.151 :1S 038: 1S -201.646007016 Ry :2S 038: 2S -18.028575298 Ry :2PP038: 2P* -13.622194883 Ry :2P 038: 2P -13.497524793 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.236 -0.027 0.178 0.153 :1S 039: 1S -201.646144529 Ry :2S 039: 2S -18.028714526 Ry :2PP039: 2P* -13.622333934 Ry :2P 039: 2P -13.497663855 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.198 -0.028 -0.126 -0.151 :1S 040: 1S -201.646007030 Ry :2S 040: 2S -18.028575312 Ry :2PP040: 2P* -13.622194897 Ry :2P 040: 2P -13.497524807 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 1.490 -1.490 0.025 0.000 :1S 041: 1S -201.646613225 Ry :2S 041: 2S -18.029214693 Ry :2PP041: 2P* -13.622830689 Ry :2P 041: 2P -13.498160809 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 1.510 -1.510 0.025 0.000 :1S 042: 1S -201.645539218 Ry :2S 042: 2S -18.028076807 Ry :2PP042: 2P* -13.621699721 Ry :2P 042: 2P -13.497029437 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.030 0.018 0.025 0.000 :1S 043: 1S -201.646097993 Ry :2S 043: 2S -18.028667465 Ry :2PP043: 2P* -13.622286927 Ry :2P 043: 2P -13.497616845 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.030 0.016 0.025 0.000 :1S 044: 1S -201.646053255 Ry :2S 044: 2S -18.028622060 Ry :2PP044: 2P* -13.622241591 Ry :2P 044: 2P -13.497571504 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.030 0.018 0.025 0.000 :1S 045: 1S -201.646097992 Ry :2S 045: 2S -18.028667464 Ry :2PP045: 2P* -13.622286926 Ry :2P 045: 2P -13.497616844 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.030 0.016 0.025 0.000 :1S 046: 1S -201.646053251 Ry :2S 046: 2S -18.028622056 Ry :2PP046: 2P* -13.622241587 Ry :2P 046: 2P -13.497571500 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.025 0.001 0.025 0.000 :1S 047: 1S -201.646100521 Ry :2S 047: 2S -18.028669963 Ry :2PP047: 2P* -13.622289427 Ry :2P 047: 2P -13.497619345 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.025 0.001 0.025 0.000 :1S 048: 1S -201.646050567 Ry :2S 048: 2S -18.028619456 Ry :2PP048: 2P* -13.622238979 Ry :2P 048: 2P -13.497568893 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.919 0.919 0.028 0.000 :1S 049: 1S -201.646074932 Ry :2S 049: 2S -18.028644005 Ry :2PP049: 2P* -13.622263508 Ry :2P 049: 2P -13.497593423 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.332 -0.331 0.024 0.000 :1S 050: 1S -201.646075922 Ry :2S 050: 2S -18.028645063 Ry :2PP050: 2P* -13.622264559 Ry :2P 050: 2P -13.497594475 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.921 0.921 0.022 0.000 :1S 051: 1S -201.646074936 Ry :2S 051: 2S -18.028644008 Ry :2PP051: 2P* -13.622263512 Ry :2P 051: 2P -13.497593427 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.332 -0.331 0.025 0.000 :1S 052: 1S -201.646075920 Ry :2S 052: 2S -18.028645061 Ry :2PP052: 2P* -13.622264558 Ry :2P 052: 2P -13.497594473 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.076 0.071 0.025 0.000 :1S 053: 1S -201.646075325 Ry :2S 053: 2S -18.028644488 Ry :2PP053: 2P* -13.622263982 Ry :2P 053: 2P -13.497593897 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.082 -0.078 0.025 0.000 :1S 054: 1S -201.646075586 Ry :2S 054: 2S -18.028644752 Ry :2PP054: 2P* -13.622264245 Ry :2P 054: 2P -13.497594161 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.075 0.071 0.024 0.000 :1S 055: 1S -201.646075325 Ry :2S 055: 2S -18.028644488 Ry :2PP055: 2P* -13.622263982 Ry :2P 055: 2P -13.497593897 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.082 -0.078 0.025 0.000 :1S 056: 1S -201.646075586 Ry :2S 056: 2S -18.028644752 Ry :2PP056: 2P* -13.622264245 Ry :2P 056: 2P -13.497594161 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.920 0.920 0.025 0.003 :1S 057: 1S -201.646074920 Ry :2S 057: 2S -18.028643993 Ry :2PP057: 2P* -13.622263497 Ry :2P 057: 2P -13.497593412 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.332 -0.331 0.025 0.000 :1S 058: 1S -201.646075920 Ry :2S 058: 2S -18.028645062 Ry :2PP058: 2P* -13.622264558 Ry :2P 058: 2P -13.497594473 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.076 0.071 0.025 0.000 :1S 059: 1S -201.646075326 Ry :2S 059: 2S -18.028644490 Ry :2PP059: 2P* -13.622263983 Ry :2P 059: 2P -13.497593899 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.082 -0.078 0.025 0.000 :1S 060: 1S -201.646075586 Ry :2S 060: 2S -18.028644752 Ry :2PP060: 2P* -13.622264246 Ry :2P 060: 2P -13.497594161 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.920 0.920 0.025 -0.003 :1S 061: 1S -201.646074920 Ry :2S 061: 2S -18.028643993 Ry :2PP061: 2P* -13.622263497 Ry :2P 061: 2P -13.497593412 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.332 -0.331 0.025 0.000 :1S 062: 1S -201.646075920 Ry :2S 062: 2S -18.028645062 Ry :2PP062: 2P* -13.622264558 Ry :2P 062: 2P -13.497594473 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.076 0.071 0.025 0.000 :1S 063: 1S -201.646075326 Ry :2S 063: 2S -18.028644490 Ry :2PP063: 2P* -13.622263983 Ry :2P 063: 2P -13.497593899 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.082 -0.078 0.025 0.000 :1S 064: 1S -201.646075586 Ry :2S 064: 2S -18.028644752 Ry :2PP064: 2P* -13.622264246 Ry :2P 064: 2P -13.497594161 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044218 0.000000 823.018046 873.062264 :RTO002: 2 50.044198 0.000000 823.018048 873.062247 :RTO003: 3 50.044192 0.000000 823.018049 873.062241 :RTO004: 4 50.044196 0.000000 823.018048 873.062245 :RTO005: 5 50.044192 0.000000 823.018049 873.062241 :RTO006: 6 50.044196 0.000000 823.018048 873.062245 :RTO007: 7 50.044195 0.000000 823.018049 873.062243 :RTO008: 8 50.044196 0.000000 823.018048 873.062245 :RTO009: 9 50.044193 0.000000 823.018049 873.062242 :RTO010: 10 50.044197 0.000000 823.018048 873.062245 :RTO011: 11 50.044193 0.000000 823.018049 873.062241 :RTO012: 12 50.044197 0.000000 823.018048 873.062245 :RTO013: 13 50.044193 0.000000 823.018049 873.062241 :RTO014: 14 50.044197 0.000000 823.018048 873.062245 :RTO015: 15 50.044193 0.000000 823.018049 873.062241 :RTO016: 16 50.044197 0.000000 823.018048 873.062245 :RTO017: 17 50.045338 0.000000 823.017981 873.063319 :RTO018: 18 50.046774 0.000000 823.017898 873.064672 :RTO019: 19 50.044435 0.000000 823.018035 873.062470 :RTO020: 20 50.043956 0.000000 823.018062 873.062019 :RTO021: 21 50.045338 0.000000 823.017981 873.063319 :RTO022: 22 50.046774 0.000000 823.017898 873.064672 :RTO023: 23 50.044435 0.000000 823.018035 873.062470 :RTO024: 24 50.043956 0.000000 823.018062 873.062019 :RTO025: 25 50.045338 0.000000 823.017981 873.063319 :RTO026: 26 50.046774 0.000000 823.017898 873.064672 :RTO027: 27 50.045338 0.000000 823.017981 873.063319 :RTO028: 28 50.046774 0.000000 823.017898 873.064672 :RTO029: 29 50.044436 0.000000 823.018035 873.062470 :RTO030: 30 50.043956 0.000000 823.018062 873.062019 :RTO031: 31 50.044435 0.000000 823.018035 873.062470 :RTO032: 32 50.043956 0.000000 823.018062 873.062019 :RTO033: 33 25.473590 0.000000 3536.577559 3562.051149 :RTO034: 34 25.473582 0.000000 3536.577579 3562.051161 :RTO035: 35 25.473590 0.000000 3536.577559 3562.051149 :RTO036: 36 25.473582 0.000000 3536.577579 3562.051161 :RTO037: 37 25.473590 0.000000 3536.577559 3562.051149 :RTO038: 38 25.473582 0.000000 3536.577579 3562.051161 :RTO039: 39 25.473590 0.000000 3536.577559 3562.051149 :RTO040: 40 25.473582 0.000000 3536.577579 3562.051161 :RTO041: 41 25.472845 0.000000 3536.577214 3562.050058 :RTO042: 42 25.474319 0.000000 3536.577915 3562.052235 :RTO043: 43 25.473590 0.000000 3536.577565 3562.051155 :RTO044: 44 25.473582 0.000000 3536.577573 3562.051154 :RTO045: 45 25.473590 0.000000 3536.577565 3562.051155 :RTO046: 46 25.473582 0.000000 3536.577573 3562.051154 :RTO047: 47 25.473581 0.000000 3536.577566 3562.051147 :RTO048: 48 25.473589 0.000000 3536.577572 3562.051161 :RTO049: 49 25.473588 0.000000 3536.577570 3562.051157 :RTO050: 50 25.473586 0.000000 3536.577569 3562.051155 :RTO051: 51 25.473588 0.000000 3536.577570 3562.051157 :RTO052: 52 25.473586 0.000000 3536.577569 3562.051155 :RTO053: 53 25.473585 0.000000 3536.577569 3562.051154 :RTO054: 54 25.473585 0.000000 3536.577569 3562.051154 :RTO055: 55 25.473585 0.000000 3536.577569 3562.051154 :RTO056: 56 25.473585 0.000000 3536.577569 3562.051154 :RTO057: 57 25.473588 0.000000 3536.577570 3562.051157 :RTO058: 58 25.473586 0.000000 3536.577569 3562.051155 :RTO059: 59 25.473585 0.000000 3536.577569 3562.051154 :RTO060: 60 25.473585 0.000000 3536.577569 3562.051154 :RTO061: 61 25.473588 0.000000 3536.577570 3562.051157 :RTO062: 62 25.473586 0.000000 3536.577569 3562.051155 :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 48 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.162D-09 0.249D-09 0.315D-09 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.087E-08 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.238E-09 % :INFO : Dynamic rescale 2.529E+01 1.000E-01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Singular value 4.893E+00 Weight 1.000E+00 Projections -7.153E-09 6.961E-10 :INFO : Singular value 3.003E+00 Weight 1.000E+00 Projections -6.110E-09 -9.247E-10 :INFO : Singular value 1.861E+00 Weight 1.000E+00 Projections -1.232E-09 -3.399E-10 :INFO : Singular value 2.519E-04 Weight 3.412E-01 Projections -3.079E-10 -3.252E-07 :INFO : Singular value 8.875E-07 Weight 6.429E-06 Projections 2.296E-07 3.136E-13 :INFO : Singular value 5.766E-08 Weight 2.714E-08 Projections -2.301E-07 8.643E-15 :INFO : Bounds 0.237D+00 0.200D+00 0.142D+00 0.142D+00 :DIRM : MEMORY 6/8 RESCALE 25.29 RED 0.446 PRED 0.545 NEXT 0.705 COND 8.15E-01 :DIRP : |BROYD|= 3.885E-09 |PRATT|= 1.383E-09 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 4.849E-09 |PRATT|= 1.627E-09 ANGLE= 14.0 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36224643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.534 0.533 0.025 0.000 partial forces :FOR002: 2.ATOM 0.989 0.989 0.026 0.000 partial forces :FOR003: 3.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR004: 4.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR005: 5.ATOM 0.026 -0.001 0.026 0.000 partial forces :FOR006: 6.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR007: 7.ATOM 0.046 -0.038 0.026 0.000 partial forces :FOR008: 8.ATOM 0.046 0.038 0.026 0.000 partial forces :FOR009: 9.ATOM 0.132 -0.130 0.025 -0.001 partial forces :FOR010: 10.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR011: 11.ATOM 0.133 -0.130 0.027 -0.001 partial forces :FOR012: 12.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR013: 13.ATOM 0.132 -0.130 0.025 0.001 partial forces :FOR014: 14.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR015: 15.ATOM 0.133 -0.130 0.027 0.001 partial forces :FOR016: 16.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR017: 17.ATOM 0.509 0.076 0.026 0.503 partial forces :FOR018: 18.ATOM 0.506 0.077 0.026 -0.499 partial forces :FOR019: 19.ATOM 0.027 -0.002 0.026 -0.006 partial forces :FOR020: 20.ATOM 0.027 -0.001 0.026 0.006 partial forces :FOR021: 21.ATOM 0.509 0.076 0.026 -0.503 partial forces :FOR022: 22.ATOM 0.506 0.077 0.026 0.499 partial forces :FOR023: 23.ATOM 0.027 -0.002 0.026 0.006 partial forces :FOR024: 24.ATOM 0.027 -0.001 0.026 -0.006 partial forces :FOR025: 25.ATOM 0.533 0.076 0.528 0.000 partial forces :FOR026: 26.ATOM 0.480 0.077 -0.474 0.000 partial forces :FOR027: 27.ATOM 0.483 0.076 -0.477 0.000 partial forces :FOR028: 28.ATOM 0.530 0.076 0.525 0.000 partial forces :FOR029: 29.ATOM 0.018 -0.002 0.018 0.000 partial forces :FOR030: 30.ATOM 0.031 -0.001 0.031 0.000 partial forces :FOR031: 31.ATOM 0.032 -0.002 0.032 0.000 partial forces :FOR032: 32.ATOM 0.019 -0.001 0.019 0.000 partial forces :FOR033: 33.ATOM 0.013 -0.002 -0.003 -0.012 partial forces :FOR034: 34.ATOM 0.023 -0.002 0.020 0.011 partial forces :FOR035: 35.ATOM 0.024 -0.002 0.021 -0.012 partial forces :FOR036: 36.ATOM 0.011 -0.002 -0.002 0.011 partial forces :FOR037: 37.ATOM 0.013 -0.002 -0.003 0.012 partial forces :FOR038: 38.ATOM 0.023 -0.002 0.020 -0.011 partial forces :FOR039: 39.ATOM 0.024 -0.002 0.021 0.012 partial forces :FOR040: 40.ATOM 0.011 -0.002 -0.002 -0.011 partial forces :FOR041: 41.ATOM 0.394 0.394 0.009 0.000 partial forces :FOR042: 42.ATOM 0.371 0.371 0.009 0.000 partial forces :FOR043: 43.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR044: 44.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR045: 45.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR046: 46.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR047: 47.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR048: 48.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR049: 49.ATOM 0.024 0.023 0.008 0.000 partial forces :FOR050: 50.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR051: 51.ATOM 0.026 0.024 0.010 0.000 partial forces :FOR052: 52.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR053: 53.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR054: 54.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR055: 55.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR056: 56.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR057: 57.ATOM 0.026 0.024 0.009 -0.001 partial forces :FOR058: 58.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR059: 59.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR060: 60.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR061: 61.ATOM 0.026 0.024 0.009 0.001 partial forces :FOR062: 62.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR063: 63.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR064: 64.ATOM 0.011 -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.533 0.025 0.000 partial forces :FCA002: 2.ATOM 0.989 0.026 0.000 partial forces :FCA003: 3.ATOM 0.000 0.026 0.000 partial forces :FCA004: 4.ATOM 0.026 0.026 0.000 partial forces :FCA005: 5.ATOM -0.001 0.026 0.000 partial forces :FCA006: 6.ATOM 0.026 0.026 0.000 partial forces :FCA007: 7.ATOM -0.038 0.026 0.000 partial forces :FCA008: 8.ATOM 0.038 0.026 0.000 partial forces :FCA009: 9.ATOM -0.130 0.025 -0.001 partial forces :FCA010: 10.ATOM 0.104 0.026 0.000 partial forces :FCA011: 11.ATOM -0.130 0.027 -0.001 partial forces :FCA012: 12.ATOM 0.104 0.025 0.000 partial forces :FCA013: 13.ATOM -0.130 0.025 0.001 partial forces :FCA014: 14.ATOM 0.104 0.026 0.000 partial forces :FCA015: 15.ATOM -0.130 0.027 0.001 partial forces :FCA016: 16.ATOM 0.104 0.025 0.000 partial forces :FCA017: 17.ATOM 0.076 0.026 0.503 partial forces :FCA018: 18.ATOM 0.077 0.026 -0.499 partial forces :FCA019: 19.ATOM -0.002 0.026 -0.006 partial forces :FCA020: 20.ATOM -0.001 0.026 0.006 partial forces :FCA021: 21.ATOM 0.076 0.026 -0.503 partial forces :FCA022: 22.ATOM 0.077 0.026 0.499 partial forces :FCA023: 23.ATOM -0.002 0.026 0.006 partial forces :FCA024: 24.ATOM -0.001 0.026 -0.006 partial forces :FCA025: 25.ATOM 0.076 0.528 0.000 partial forces :FCA026: 26.ATOM 0.077 -0.474 0.000 partial forces :FCA027: 27.ATOM 0.076 -0.477 0.000 partial forces :FCA028: 28.ATOM 0.076 0.525 0.000 partial forces :FCA029: 29.ATOM -0.002 0.018 0.000 partial forces :FCA030: 30.ATOM -0.001 0.031 0.000 partial forces :FCA031: 31.ATOM -0.002 0.032 0.000 partial forces :FCA032: 32.ATOM -0.001 0.019 0.000 partial forces :FCA033: 33.ATOM -0.002 -0.003 -0.012 partial forces :FCA034: 34.ATOM -0.002 0.020 0.011 partial forces :FCA035: 35.ATOM -0.002 0.021 -0.012 partial forces :FCA036: 36.ATOM -0.002 -0.002 0.011 partial forces :FCA037: 37.ATOM -0.002 -0.003 0.012 partial forces :FCA038: 38.ATOM -0.002 0.020 -0.011 partial forces :FCA039: 39.ATOM -0.002 0.021 0.012 partial forces :FCA040: 40.ATOM -0.002 -0.002 -0.011 partial forces :FCA041: 41.ATOM 0.394 0.009 0.000 partial forces :FCA042: 42.ATOM 0.371 0.009 0.000 partial forces :FCA043: 43.ATOM 0.002 0.009 0.000 partial forces :FCA044: 44.ATOM 0.001 0.009 0.000 partial forces :FCA045: 45.ATOM 0.002 0.009 0.000 partial forces :FCA046: 46.ATOM 0.001 0.009 0.000 partial forces :FCA047: 47.ATOM 0.000 0.009 0.000 partial forces :FCA048: 48.ATOM 0.000 0.009 0.000 partial forces :FCA049: 49.ATOM 0.023 0.008 0.000 partial forces :FCA050: 50.ATOM -0.026 0.009 0.000 partial forces :FCA051: 51.ATOM 0.024 0.010 0.000 partial forces :FCA052: 52.ATOM -0.026 0.009 0.000 partial forces :FCA053: 53.ATOM 0.005 0.009 0.000 partial forces :FCA054: 54.ATOM -0.006 0.009 0.000 partial forces :FCA055: 55.ATOM 0.005 0.009 0.000 partial forces :FCA056: 56.ATOM -0.006 0.009 0.000 partial forces :FCA057: 57.ATOM 0.024 0.009 -0.001 partial forces :FCA058: 58.ATOM -0.026 0.009 0.000 partial forces :FCA059: 59.ATOM 0.005 0.009 0.000 partial forces :FCA060: 60.ATOM -0.006 0.009 0.000 partial forces :FCA061: 61.ATOM 0.024 0.009 0.001 partial forces :FCA062: 62.ATOM -0.026 0.009 0.000 partial forces :FCA063: 63.ATOM 0.005 0.009 0.000 partial forces :FCA064: 64.ATOM -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.533000000 0.025000000 0.000000000 partial forces :FGL002: 2.ATOM 0.989000000 0.026000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL004: 4.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL005: 5.ATOM -0.001000000 0.026000000 0.000000000 partial forces :FGL006: 6.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL007: 7.ATOM -0.038000000 0.026000000 0.000000000 partial forces :FGL008: 8.ATOM 0.038000000 0.026000000 0.000000000 partial forces :FGL009: 9.ATOM -0.130000000 0.025000000 -0.001000000 partial forces :FGL010: 10.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL011: 11.ATOM -0.130000000 0.027000000 -0.001000000 partial forces :FGL012: 12.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL013: 13.ATOM -0.130000000 0.025000000 0.001000000 partial forces :FGL014: 14.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL015: 15.ATOM -0.130000000 0.027000000 0.001000000 partial forces :FGL016: 16.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL017: 17.ATOM 0.076000000 0.026000000 0.503000000 partial forces :FGL018: 18.ATOM 0.077000000 0.026000000 -0.499000000 partial forces :FGL019: 19.ATOM -0.002000000 0.026000000 -0.006000000 partial forces :FGL020: 20.ATOM -0.001000000 0.026000000 0.006000000 partial forces :FGL021: 21.ATOM 0.076000000 0.026000000 -0.503000000 partial forces :FGL022: 22.ATOM 0.077000000 0.026000000 0.499000000 partial forces :FGL023: 23.ATOM -0.002000000 0.026000000 0.006000000 partial forces :FGL024: 24.ATOM -0.001000000 0.026000000 -0.006000000 partial forces :FGL025: 25.ATOM 0.076000000 0.528000000 0.000000000 partial forces :FGL026: 26.ATOM 0.077000000 -0.474000000 0.000000000 partial forces :FGL027: 27.ATOM 0.076000000 -0.477000000 0.000000000 partial forces :FGL028: 28.ATOM 0.076000000 0.525000000 0.000000000 partial forces :FGL029: 29.ATOM -0.002000000 0.018000000 0.000000000 partial forces :FGL030: 30.ATOM -0.001000000 0.031000000 0.000000000 partial forces :FGL031: 31.ATOM -0.002000000 0.032000000 0.000000000 partial forces :FGL032: 32.ATOM -0.001000000 0.019000000 0.000000000 partial forces :FGL033: 33.ATOM -0.002000000 -0.003000000 -0.012000000 partial forces :FGL034: 34.ATOM -0.002000000 0.020000000 0.011000000 partial forces :FGL035: 35.ATOM -0.002000000 0.021000000 -0.012000000 partial forces :FGL036: 36.ATOM -0.002000000 -0.002000000 0.011000000 partial forces :FGL037: 37.ATOM -0.002000000 -0.003000000 0.012000000 partial forces :FGL038: 38.ATOM -0.002000000 0.020000000 -0.011000000 partial forces :FGL039: 39.ATOM -0.002000000 0.021000000 0.012000000 partial forces :FGL040: 40.ATOM -0.002000000 -0.002000000 -0.011000000 partial forces :FGL041: 41.ATOM 0.394000000 0.009000000 0.000000000 partial forces :FGL042: 42.ATOM 0.371000000 0.009000000 0.000000000 partial forces :FGL043: 43.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL044: 44.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL045: 45.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL046: 46.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL047: 47.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL048: 48.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL049: 49.ATOM 0.023000000 0.008000000 0.000000000 partial forces :FGL050: 50.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL051: 51.ATOM 0.024000000 0.010000000 0.000000000 partial forces :FGL052: 52.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL053: 53.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL054: 54.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL055: 55.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL056: 56.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL057: 57.ATOM 0.024000000 0.009000000 -0.001000000 partial forces :FGL058: 58.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL059: 59.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL060: 60.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL061: 61.ATOM 0.024000000 0.009000000 0.001000000 partial forces :FGL062: 62.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL063: 63.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL064: 64.ATOM -0.006000000 0.009000000 0.000000000 partial forces --------- :ITE037: 37. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00053 *10**21 V / m**2 V20 TOT/SRF= 0.00034 -0.00001 V22 TOT/SRF= -0.00033 0.00002 V22M TOT/SRF= -0.00003 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00053 -0.00003 0.00000 -0.00053 0.00000 0.00000 -0.00003 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 0.00040 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0463 0.0000 0.0463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.6 :ETA001: ASYMM. ETA = 0.49537 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9628 0.0000 -0.9628 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 43.9 :ETA002: ASYMM. ETA = 0.01221 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16082E+00 :EFG003: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0186 0.0000 -0.0186 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.05917 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.3 :ETA004: ASYMM. ETA = 0.01798 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00017 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0450 0.0000 0.0450 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 2.6 :ETA005: ASYMM. ETA = 0.00453 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0030 -0.0030 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.2 :ETA006: ASYMM. ETA = 0.00987 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0312 0.0000 0.0312 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 1.8 :ETA007: ASYMM. ETA = 0.00852 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 -0.0008 0.0008 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00530 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 -0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 -0.7499 0.8861 0.1526 1.0000 0.2894 1.0000 -0.4709 :ANG009: ANGLE WITH OLD X-AXIS = 40.8 :ETA009: ASYMM. ETA = 0.95590 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 0.0879 -0.9350 1.0000 0.0079 -0.0805 -0.0895 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.0 :ETA010: ASYMM. ETA = 0.26039 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 -0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 0.7502 -0.8864 -0.1528 1.0000 0.2891 1.0000 0.4712 :ANG011: ANGLE WITH OLD X-AXIS = 40.8 :ETA011: ASYMM. ETA = 0.95739 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 0.0879 0.9351 1.0000 -0.0080 -0.0805 0.0896 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 43.0 :ETA012: ASYMM. ETA = 0.26161 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16082E+00 :EFG013: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 -0.7499 0.8861 -0.1526 1.0000 -0.2894 1.0000 0.4709 :ANG013: ANGLE WITH OLD X-AXIS = 40.8 :ETA013: ASYMM. ETA = 0.95590 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16082E+00 :EFG014: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0879 -0.9350 1.0000 -0.0079 0.0805 0.0895 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 43.0 :ETA014: ASYMM. ETA = 0.26039 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16082E+00 :EFG015: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 0.7502 -0.8864 0.1528 1.0000 -0.2891 1.0000 -0.4712 :ANG015: ANGLE WITH OLD X-AXIS = 40.8 :ETA015: ASYMM. ETA = 0.95739 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16082E+00 :EFG016: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 -0.0879 0.9351 1.0000 0.0080 0.0805 -0.0896 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 43.0 :ETA016: ASYMM. ETA = 0.26161 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16067E+00 :EFG017: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.1034 0.0001 -0.0001 0.0000 1.0000 -0.1034 1.0000 0.0000 :ANG017: ANGLE WITH OLD X-AXIS = 5.9 :ETA017: ASYMM. ETA = 0.30617 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16098E+00 :EFG018: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1270 -0.0001 0.0001 0.0000 1.0000 0.1270 1.0000 0.0000 :ANG018: ANGLE WITH OLD X-AXIS = 7.2 :ETA018: ASYMM. ETA = 0.38997 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16079E+00 :EFG019: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0007 0.0000 0.0000 0.0000 1.0000 0.0007 1.0000 0.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.36543 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16086E+00 :EFG020: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0056 0.0000 0.0000 0.0000 1.0000 0.0056 1.0000 0.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.3 :ETA020: ASYMM. ETA = 0.10060 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16067E+00 :EFG021: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 -0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 -0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1034 0.0001 -0.0001 0.0000 1.0000 0.1034 1.0000 0.0000 :ANG021: ANGLE WITH OLD X-AXIS = 5.9 :ETA021: ASYMM. ETA = 0.30617 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16098E+00 :EFG022: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 -0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 -0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 0.1270 -0.0001 0.0001 0.0000 1.0000 -0.1270 1.0000 0.0000 :ANG022: ANGLE WITH OLD X-AXIS = 7.2 :ETA022: ASYMM. ETA = 0.38997 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16079E+00 :EFG023: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 0.0000 0.0000 1.0000 -0.0007 1.0000 0.0000 :ANG023: ANGLE WITH OLD X-AXIS = 0.0 :ETA023: ASYMM. ETA = 0.36543 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16086E+00 :EFG024: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 0.0000 0.0000 1.0000 -0.0056 1.0000 0.0000 :ANG024: ANGLE WITH OLD X-AXIS = 0.3 :ETA024: ASYMM. ETA = 0.10060 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16067E+00 :EFG025: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00029 0.00000 -0.00113 0.00000 0.00000 0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.1143 0.0000 -0.1143 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG025: ANGLE WITH OLD X-AXIS = 6.5 :ETA025: ASYMM. ETA = 0.54585 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16098E+00 :EFG026: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00029 0.00000 0.00094 0.00000 0.00000 0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG026: ANGLE WITH OLD X-AXIS = 6.5 :ETA026: ASYMM. ETA = 0.16020 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16067E+00 :EFG027: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 -0.00029 0.00000 -0.00113 0.00000 0.00000 -0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG027: ANGLE WITH OLD X-AXIS = 6.5 :ETA027: ASYMM. ETA = 0.54639 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16098E+00 :EFG028: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 -0.00029 0.00000 0.00094 0.00000 0.00000 -0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 0.1138 0.0000 -0.1138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG028: ANGLE WITH OLD X-AXIS = 6.5 :ETA028: ASYMM. ETA = 0.16052 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16079E+00 :EFG029: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0013 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG029: ANGLE WITH OLD X-AXIS = 0.1 :ETA029: ASYMM. ETA = 0.43164 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16086E+00 :EFG030: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG030: ANGLE WITH OLD X-AXIS = 0.1 :ETA030: ASYMM. ETA = 0.68675 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16079E+00 :EFG031: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG031: ANGLE WITH OLD X-AXIS = 0.1 :ETA031: ASYMM. ETA = 0.43172 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16086E+00 :EFG032: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0012 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG032: ANGLE WITH OLD X-AXIS = 0.1 :ETA032: ASYMM. ETA = 0.68631 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24795E+00 :EFG033: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 0.00053 0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1680 0.1149 -0.1516 0.8190 1.0000 -0.0438 1.0000 -0.8383 :ANG033: ANGLE WITH OLD X-AXIS = 11.5 :ETA033: ASYMM. ETA = 0.23507 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24810E+00 :EFG034: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 0.00053 0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 0.4106 0.3391 1.0000 -0.7336 -0.1619 0.8184 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 24.7 :ETA034: ASYMM. ETA = 0.07676 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24795E+00 :EFG035: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 -0.00053 0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1679 -0.1151 0.1517 -0.8190 1.0000 -0.0437 1.0000 0.8383 :ANG035: ANGLE WITH OLD X-AXIS = 11.5 :ETA035: ASYMM. ETA = 0.23515 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24810E+00 :EFG036: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 -0.00053 0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 0.4092 -0.3383 1.0000 0.7340 -0.1609 -0.8185 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 24.6 :ETA036: ASYMM. ETA = 0.07675 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24795E+00 :EFG037: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 0.00053 -0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 -0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1680 0.1149 -0.1516 -0.8190 1.0000 0.0438 1.0000 0.8383 :ANG037: ANGLE WITH OLD X-AXIS = 11.5 :ETA037: ASYMM. ETA = 0.23507 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24810E+00 :EFG038: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 0.00053 -0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 -0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 -0.4106 0.3391 1.0000 0.7336 0.1619 -0.8184 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 24.7 :ETA038: ASYMM. ETA = 0.07676 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24795E+00 :EFG039: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 -0.00053 -0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 -0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1679 -0.1151 0.1517 0.8190 1.0000 0.0437 1.0000 -0.8383 :ANG039: ANGLE WITH OLD X-AXIS = 11.5 :ETA039: ASYMM. ETA = 0.23515 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24810E+00 :EFG040: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 -0.00053 -0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 -0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 -0.4092 -0.3383 1.0000 -0.7340 0.1609 0.8185 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 24.6 :ETA040: ASYMM. ETA = 0.07675 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24722E+00 :EFG041: EFG = -0.00288 *10**21 V / m**2 V20 TOT/SRF= 0.00167 -0.00051 V22 TOT/SRF= -0.00191 0.00088 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00288 0.00000 0.00000 -0.00288 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 0.00094 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 0.00193 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG041: ANGLE WITH OLD X-AXIS = 0.0 :ETA041: ASYMM. ETA = 0.34279 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24883E+00 :EFG042: EFG = 0.00124 *10**21 V / m**2 V20 TOT/SRF= -0.00012 0.00050 V22 TOT/SRF= 0.00117 -0.00086 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00124 -0.00001 0.00000 0.00124 0.00000 0.00000 -0.00001 -0.00111 0.00000 0.00000 -0.00111 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0024 0.0000 -0.0024 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG042: ANGLE WITH OLD X-AXIS = 0.1 :ETA042: ASYMM. ETA = 0.78601 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24800E+00 :EFG043: EFG = -0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00085 0.00000 V22 TOT/SRF= -0.00100 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 0.00098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG043: ANGLE WITH OLD X-AXIS = 0.0 :ETA043: ASYMM. ETA = 0.31214 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24805E+00 :EFG044: EFG = -0.00108 *10**21 V / m**2 V20 TOT/SRF= 0.00026 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 -0.00108 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG044: ANGLE WITH OLD X-AXIS = 0.0 :ETA044: ASYMM. ETA = 0.44973 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24800E+00 :EFG045: EFG = 0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00129 0.00001 V22 TOT/SRF= -0.00074 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG045: ANGLE WITH OLD X-AXIS = 0.0 :ETA045: ASYMM. ETA = 0.99518 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24805E+00 :EFG046: EFG = 0.00078 *10**21 V / m**2 V20 TOT/SRF= -0.00008 -0.00002 V22 TOT/SRF= 0.00073 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG046: ANGLE WITH OLD X-AXIS = 0.0 :ETA046: ASYMM. ETA = 0.75138 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24800E+00 :EFG047: EFG = -0.00113 *10**21 V / m**2 V20 TOT/SRF= 0.00091 0.00000 V22 TOT/SRF= -0.00060 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 0.00106 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG047: ANGLE WITH OLD X-AXIS = 0.0 :ETA047: ASYMM. ETA = 0.86806 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24805E+00 :EFG048: EFG = -0.00072 *10**21 V / m**2 V20 TOT/SRF= 0.00022 -0.00001 V22 TOT/SRF= 0.00060 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00047 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 -0.00072 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG048: ANGLE WITH OLD X-AXIS = 0.0 :ETA048: ASYMM. ETA = 0.29106 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24803E+00 :EFG049: EFG = -0.01445 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= -0.01414 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 -0.01414 0.00000 -0.01445 0.00000 0.00000 -0.01414 -0.00038 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 0.9948 1.0000 0.0000 1.0000 -0.9948 0.0000 0.0000 0.0000 1.0000 :ANG049: ANGLE WITH OLD X-AXIS = 45.2 :ETA049: ASYMM. ETA = 0.91447 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24803E+00 :EFG050: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00377 0.00000 -0.00408 0.00000 0.00000 0.00377 -0.00035 0.00000 0.00000 0.00346 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG -0.9915 1.0000 0.0000 1.0000 0.9915 0.0000 0.0000 0.0000 1.0000 :ANG050: ANGLE WITH OLD X-AXIS = 134.8 :ETA050: ASYMM. ETA = 0.69169 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24803E+00 :EFG051: EFG = -0.01452 *10**21 V / m**2 V20 TOT/SRF= 0.00053 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= 0.01421 0.00041 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.01421 0.00000 -0.01452 0.00000 0.00000 0.01421 -0.00038 0.00000 0.00000 0.01391 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG -0.9948 1.0000 0.0000 1.0000 0.9948 0.0000 0.0000 0.0000 1.0000 :ANG051: ANGLE WITH OLD X-AXIS = 134.9 :ETA051: ASYMM. ETA = 0.91508 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24803E+00 :EFG052: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00377 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00377 0.00000 -0.00408 0.00000 0.00000 -0.00377 -0.00035 0.00000 0.00000 0.00345 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 0.9915 1.0000 0.0000 1.0000 -0.9915 0.0000 0.0000 0.0000 1.0000 :ANG052: ANGLE WITH OLD X-AXIS = 45.2 :ETA052: ASYMM. ETA = 0.69158 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24803E+00 :EFG053: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00014 0.00000 -0.00046 0.00000 0.00000 0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG -0.9600 1.0000 0.0000 1.0000 0.9600 0.0000 0.0000 0.0000 1.0000 :ANG053: ANGLE WITH OLD X-AXIS = 133.8 :ETA053: ASYMM. ETA = 0.41505 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24803E+00 :EFG054: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 -0.00006 0.00000 -0.00039 0.00000 0.00000 -0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9859 0.0000 0.9859 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG054: ANGLE WITH OLD X-AXIS = 44.6 :ETA054: ASYMM. ETA = 0.19672 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24803E+00 :EFG055: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= -0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 -0.00014 0.00000 -0.00046 0.00000 0.00000 -0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 0.9601 1.0000 0.0000 1.0000 -0.9601 0.0000 0.0000 0.0000 1.0000 :ANG055: ANGLE WITH OLD X-AXIS = 46.2 :ETA055: ASYMM. ETA = 0.41567 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24803E+00 :EFG056: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00006 0.00000 -0.00039 0.00000 0.00000 0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 0.9857 0.0000 -0.9857 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG056: ANGLE WITH OLD X-AXIS = 44.6 :ETA056: ASYMM. ETA = 0.19663 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24803E+00 :EFG057: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.01416 -0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 -0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 -0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG -0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 0.9711 0.0000 :ANG057: ANGLE WITH OLD X-AXIS = 134.2 :ETA057: ASYMM. ETA = 0.94943 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24803E+00 :EFG058: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00377 0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG 0.8858 1.0000 0.0000 0.0001 -0.0002 1.0000 1.0000 -0.8858 -0.0001 :ANG058: ANGLE WITH OLD X-AXIS = 48.5 :ETA058: ASYMM. ETA = 0.82311 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24803E+00 :EFG059: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 -0.1369 0.0043 :ANG059: ANGLE WITH OLD X-AXIS = 82.2 :ETA059: ASYMM. ETA = 0.01449 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24803E+00 :EFG060: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 -0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 -0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0653 0.0054 -0.0054 0.0000 1.0000 0.0653 1.0000 0.0004 :ANG060: ANGLE WITH OLD X-AXIS = 3.8 :ETA060: ASYMM. ETA = 0.01211 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24803E+00 :EFG061: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.01416 0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG 0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 -0.9711 0.0000 :ANG061: ANGLE WITH OLD X-AXIS = 45.8 :ETA061: ASYMM. ETA = 0.94943 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24803E+00 :EFG062: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00377 -0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 -0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 -0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG -0.8858 1.0000 0.0000 -0.0001 -0.0002 1.0000 1.0000 0.8858 0.0001 :ANG062: ANGLE WITH OLD X-AXIS = 131.5 :ETA062: ASYMM. ETA = 0.82311 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24803E+00 :EFG063: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 -0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 -0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG -0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 0.1369 -0.0043 :ANG063: ANGLE WITH OLD X-AXIS = 97.8 :ETA063: ASYMM. ETA = 0.01449 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24803E+00 :EFG064: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0653 0.0054 -0.0054 0.0000 1.0000 -0.0653 1.0000 -0.0004 :ANG064: ANGLE WITH OLD X-AXIS = 3.8 :ETA064: ASYMM. ETA = 0.01211 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.598 1.598 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.406 1.406 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.029 0.000 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.060 -0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.060 0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.180 -0.178 0.028 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.181 -0.178 0.030 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.180 -0.178 0.028 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.181 -0.178 0.030 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.704 0.097 0.029 0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.700 0.098 0.029 -0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.030 -0.002 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.030 -0.001 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.704 0.097 0.029 -0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.700 0.098 0.029 0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.030 -0.002 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.030 -0.001 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.732 0.097 0.725 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.671 0.098 -0.664 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.675 0.096 -0.668 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.727 0.097 0.721 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.020 -0.002 0.019 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.037 -0.001 0.037 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.038 -0.002 0.038 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.020 -0.001 0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 0.190 0.025 0.125 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.211 0.026 -0.156 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.212 0.025 -0.157 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.189 0.026 0.124 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.190 0.025 0.125 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.211 0.026 -0.156 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.212 0.025 -0.157 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.189 0.026 0.124 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 1.884 1.884 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 1.881 1.881 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.896 -0.896 -0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.305 0.305 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.897 -0.897 -0.012 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.068 -0.066 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.897 -0.896 -0.016 -0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.897 -0.896 -0.016 0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.074 0.072 -0.016 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214005E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214005E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214005E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214005E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153840E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153840E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212726E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212726E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212610E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212610E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212550E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212550E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212580E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212580E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212580E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212580E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212858E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212581E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212581E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212580E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212580E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212857E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212857E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212741E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212582E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212580E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212580E-04 :DEN : DENSITY INTEGRAL = -17782.19947492 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 :EIG00011: -3.7371422 -3.7371418 -3.7371369 -3.7371364 -3.7371357 :EIG00016: -3.7371338 -3.7371317 -3.7371309 -3.7371289 -3.7371287 :EIG00021: -3.7371272 -3.7371271 -3.7371201 -3.7371196 -3.7371039 :EIG00026: -3.7371006 -3.7371001 -3.7370942 -3.7369711 -3.7369633 :EIG00031: -3.7369628 -3.7369554 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0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 :EIG00366: 0.7269786 0.7269804 0.7269976 0.7270209 0.7292374 :EIG00371: 0.7292574 0.7292775 0.7378810 0.7378931 0.7378984 :EIG00376: 0.7379050 0.7379129 0.7379253 0.7613244 0.7613595 :EIG00381: 0.7613982 0.7764079 0.7764300 0.7764552 0.7941742 :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 :EIG00416: 0.9049856 0.9231119 0.9231312 0.9272029 0.9272076 :EIG00421: 0.9272252 0.9273783 0.9274224 0.9274692 0.9396275 :EIG00426: 0.9396394 0.9396506 0.9530221 0.9530630 0.9531078 :EIG00431: 0.9582221 1.0124866 1.0198867 1.0199158 1.0199321 :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 :EIG00466: 1.0701420 1.0701599 1.0701621 1.0803983 1.0804709 :EIG00471: 1.0805401 1.0931006 1.0931031 1.0931091 1.0951185 :EIG00476: 1.0999072 1.0999099 1.0999130 1.1062906 1.1062967 :EIG00481: 1.1063024 1.1287276 1.1287492 1.1287689 1.1318573 :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 :EIG00516: 1.2182400 1.2182515 1.2185931 1.2186038 1.2186180 :EIG00521: 1.2397407 1.2397770 1.2398109 1.2454130 1.2454408 :EIG00526: 1.2454696 1.2484263 1.2484491 1.2484700 1.2614940 :EIG00531: 1.2615096 1.2615480 1.2615491 1.2615930 1.2616082 :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376477 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 :EIG00566: 1.3436207 1.3436274 1.3513689 1.3514023 1.3514414 :EIG00571: 1.3559552 1.3559899 1.3560276 1.3747905 1.3748165 :EIG00576: 1.3748434 1.4031669 1.4031708 1.4032000 1.4032019 :EIG00581: 1.4032271 1.4032385 1.4033972 1.4034431 1.4034941 :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 :EIG00616: 1.4963844 1.4963984 1.4964060 1.5147519 1.5147718 :EIG00621: 1.5147974 1.5179064 1.5179325 1.5179510 1.5184173 :EIG00626: 1.5184424 1.5184496 1.5365714 1.5365771 1.5366201 :EIG00631: 1.5366258 1.5366738 1.5366821 1.5596839 1.5597097 :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 :EIG00666: 1.6484367 1.6484641 1.6502069 1.6502104 1.6502186 :EIG00671: 1.6703411 1.6703511 1.6703593 1.6726171 1.6726724 :EIG00676: 1.6726907 1.6727002 1.6727137 1.6727664 1.6894605 :EIG00681: 1.6998756 1.6998969 1.7093100 1.7093283 1.7093740 :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 :EIG00716: 1.8154775 1.8154912 1.8155114 1.8161040 1.8161476 :EIG00721: 1.8161836 1.8229705 1.8229991 1.8230234 1.8245379 :EIG00726: 1.8246468 1.8247525 1.8287494 1.8287700 1.8287926 :EIG00731: 1.8288100 1.8288206 1.8288436 1.8385566 1.8385697 :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 :EIG00766: 1.9244052 1.9244162 1.9244211 1.9323588 1.9323875 :EIG00771: 1.9324050 1.9341708 1.9341870 1.9355141 1.9355929 :EIG00776: 1.9356069 1.9356175 1.9356315 1.9357070 1.9548808 :EIG00781: 1.9549032 1.9549486 1.9549500 1.9549978 1.9550199 :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 :EIG00816: 2.0735491 2.0735710 2.0778366 2.0778443 2.0778555 :EIG00821: 2.0797683 2.0798229 2.0798658 2.0812044 2.0812446 :EIG00826: 2.0812859 2.0910643 2.0910779 2.0911242 2.0911319 :EIG00831: 2.0911782 2.0911935 2.1074457 2.1074579 2.1074742 :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 :EIG00866: 2.1817554 2.1817812 2.1919942 2.1920055 2.1920226 :EIG00871: 2.1920272 2.1920429 2.1920552 2.2029699 2.2029952 :EIG00876: 2.2030305 2.2053693 2.2054318 2.2054895 2.2203274 :EIG00881: 2.2203372 2.2203446 2.2334998 2.2335035 2.2335049 :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 :EIG00916: 2.3001176 2.3001679 2.3001722 2.3001734 2.3001795 :EIG00921: 2.3002413 2.3094622 2.3094724 2.3094850 2.3274057 :EIG00926: 2.3274816 2.3275567 2.3439081 2.3439979 2.3440880 :EIG00931: 2.3707874 2.3707933 2.3707999 2.3756440 2.3756799 :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 :EIG00966: 2.4238277 2.4312168 2.4313075 2.4313224 2.4313342 :EIG00971: 2.4313496 2.4314475 2.4375710 2.4376661 2.4376784 :EIG00976: 2.4376816 2.4376898 2.4377822 2.4382988 2.4383443 :EIG00981: 2.4383953 2.4694056 2.4694312 2.4694900 2.4694938 :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154550 -0.154550 2.00000000 :BAN00247: 247 -0.154520 -0.154520 2.00000000 :BAN00248: 248 -0.154491 -0.154491 2.00000000 :BAN00249: 249 -0.153861 -0.153861 2.00000000 :BAN00250: 250 -0.153800 -0.153800 2.00000000 :BAN00251: 251 -0.153736 -0.153736 2.00000000 :BAN00252: 252 -0.151693 -0.151693 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151633 -0.151633 2.00000000 :BAN00255: 255 -0.143226 -0.143226 2.00000000 :BAN00256: 256 -0.143225 -0.143225 2.00000000 :BAN00257: 257 0.263327 0.263327 0.00000000 :BAN00258: 258 0.335853 0.335853 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335921 0.335921 0.00000000 :BAN00261: 261 0.381414 0.381414 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00058 -0.00003 0.00015 0.00042 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00009 0.00000 -0.00010 0.00018 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ004: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00009 0.00000 -0.00009 0.00017 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ006: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ014: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ016: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ018: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00035 0.00000 0.00022 0.00013 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ020: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00035 0.00000 0.00022 0.00013 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00100 0.00022 0.00125 -0.00025 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ026: 0.00082 0.00021 -0.00142 0.00061 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00100 -0.00021 0.00125 -0.00025 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ028: 0.00082 -0.00021 -0.00142 0.00061 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ030: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ032: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00209 0.00052 0.00055 0.00154 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00209 0.00052 0.00055 0.00154 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00424 0.00000 0.00162 0.00262 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R :VZZ042: 0.00257 -0.00001 -0.00178 -0.00080 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00147 0.00000 0.00049 0.00098 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: 0.00076 0.00000 -0.00106 0.00030 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00147 0.00000 -0.00001 0.00148 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: 0.00076 0.00000 -0.00068 -0.00008 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00112 0.00000 0.00007 0.00105 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: 0.00045 0.00000 -0.00072 0.00027 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00024 -0.01367 -0.00038 0.00062 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: -0.00028 0.00370 -0.00035 0.00063 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00024 0.01374 -0.00038 0.00062 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: -0.00028 -0.00370 -0.00035 0.00063 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00032 0.00013 -0.00033 0.00066 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: -0.00033 -0.00006 -0.00033 0.00066 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00032 -0.00013 -0.00033 0.00066 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: -0.00033 0.00006 -0.00033 0.00066 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: -0.00033 0.00000 -0.00033 0.00066 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.210595470 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.065 -1.065 -0.003 0.000 :1S 001: 1S -75.535215524 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.417 -0.417 -0.003 0.000 :1S 002: 1S -75.535217550 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.003 -0.001 -0.003 0.000 :1S 003: 1S -75.535216866 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.010 -0.010 -0.003 0.000 :1S 004: 1S -75.535217184 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.003 -0.001 -0.003 0.000 :1S 005: 1S -75.535216861 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.010 -0.010 -0.003 0.000 :1S 006: 1S -75.535217183 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.015 0.015 -0.003 0.000 :1S 007: 1S -75.535217023 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.015 -0.015 -0.003 0.000 :1S 008: 1S -75.535217327 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.048 0.048 -0.003 0.000 :1S 009: 1S -75.535216895 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.040 -0.040 -0.003 0.000 :1S 010: 1S -75.535217301 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.048 0.048 -0.003 0.000 :1S 011: 1S -75.535216894 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.040 -0.040 -0.003 0.000 :1S 012: 1S -75.535217301 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.048 0.048 -0.003 0.000 :1S 013: 1S -75.535216895 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.040 -0.040 -0.003 0.000 :1S 014: 1S -75.535217301 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.048 0.048 -0.003 0.000 :1S 015: 1S -75.535216894 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.040 -0.040 -0.003 0.000 :1S 016: 1S -75.535217301 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.195 -0.021 -0.003 -0.194 :1S 017: 1S -75.535336272 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.194 -0.021 -0.003 0.193 :1S 018: 1S -75.534999343 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.004 0.000 -0.003 0.003 :1S 019: 1S -75.535243482 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.004 0.000 -0.003 -0.003 :1S 020: 1S -75.535190980 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.195 -0.021 -0.003 0.194 :1S 021: 1S -75.535336272 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.194 -0.021 -0.003 -0.193 :1S 022: 1S -75.534999343 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.004 0.000 -0.003 -0.003 :1S 023: 1S -75.535243482 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.004 0.000 -0.003 0.003 :1S 024: 1S -75.535190980 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.198 -0.021 -0.197 0.000 :1S 025: 1S -75.535336286 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.191 -0.021 0.190 0.000 :1S 026: 1S -75.534999335 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.192 -0.020 0.191 0.000 :1S 027: 1S -75.535336257 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.197 -0.021 -0.196 0.000 :1S 028: 1S -75.534999357 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.001 0.000 -0.001 0.000 :1S 029: 1S -75.535243484 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.006 0.000 -0.006 0.000 :1S 030: 1S -75.535190977 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.006 0.000 -0.006 0.000 :1S 031: 1S -75.535243480 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.001 0.000 -0.001 0.000 :1S 032: 1S -75.535190981 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 0.201 -0.027 -0.128 -0.153 :1S 033: 1S -201.646144543 Ry :2S 033: 2S -18.028714541 Ry :2PP033: 2P* -13.622333949 Ry :2P 033: 2P -13.497663869 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.233 -0.028 0.176 0.151 :1S 034: 1S -201.646007016 Ry :2S 034: 2S -18.028575298 Ry :2PP034: 2P* -13.622194883 Ry :2P 034: 2P -13.497524793 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.236 -0.027 0.178 -0.153 :1S 035: 1S -201.646144529 Ry :2S 035: 2S -18.028714526 Ry :2PP035: 2P* -13.622333934 Ry :2P 035: 2P -13.497663855 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.198 -0.028 -0.126 0.151 :1S 036: 1S -201.646007030 Ry :2S 036: 2S -18.028575312 Ry :2PP036: 2P* -13.622194897 Ry :2P 036: 2P -13.497524807 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.201 -0.027 -0.128 0.153 :1S 037: 1S -201.646144543 Ry :2S 037: 2S -18.028714541 Ry :2PP037: 2P* -13.622333949 Ry :2P 037: 2P -13.497663869 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.233 -0.028 0.176 -0.151 :1S 038: 1S -201.646007016 Ry :2S 038: 2S -18.028575298 Ry :2PP038: 2P* -13.622194883 Ry :2P 038: 2P -13.497524793 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.236 -0.027 0.178 0.153 :1S 039: 1S -201.646144529 Ry :2S 039: 2S -18.028714526 Ry :2PP039: 2P* -13.622333934 Ry :2P 039: 2P -13.497663855 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.198 -0.028 -0.126 -0.151 :1S 040: 1S -201.646007030 Ry :2S 040: 2S -18.028575312 Ry :2PP040: 2P* -13.622194897 Ry :2P 040: 2P -13.497524807 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 1.490 -1.490 0.025 0.000 :1S 041: 1S -201.646613225 Ry :2S 041: 2S -18.029214693 Ry :2PP041: 2P* -13.622830689 Ry :2P 041: 2P -13.498160809 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 1.510 -1.510 0.025 0.000 :1S 042: 1S -201.645539217 Ry :2S 042: 2S -18.028076807 Ry :2PP042: 2P* -13.621699721 Ry :2P 042: 2P -13.497029437 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.030 0.018 0.025 0.000 :1S 043: 1S -201.646097993 Ry :2S 043: 2S -18.028667465 Ry :2PP043: 2P* -13.622286927 Ry :2P 043: 2P -13.497616845 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.030 0.016 0.025 0.000 :1S 044: 1S -201.646053255 Ry :2S 044: 2S -18.028622060 Ry :2PP044: 2P* -13.622241591 Ry :2P 044: 2P -13.497571504 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.030 0.018 0.025 0.000 :1S 045: 1S -201.646097992 Ry :2S 045: 2S -18.028667464 Ry :2PP045: 2P* -13.622286926 Ry :2P 045: 2P -13.497616843 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.030 0.016 0.025 0.000 :1S 046: 1S -201.646053251 Ry :2S 046: 2S -18.028622056 Ry :2PP046: 2P* -13.622241587 Ry :2P 046: 2P -13.497571500 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.025 0.001 0.025 0.000 :1S 047: 1S -201.646100521 Ry :2S 047: 2S -18.028669963 Ry :2PP047: 2P* -13.622289427 Ry :2P 047: 2P -13.497619345 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.025 0.001 0.025 0.000 :1S 048: 1S -201.646050567 Ry :2S 048: 2S -18.028619456 Ry :2PP048: 2P* -13.622238979 Ry :2P 048: 2P -13.497568893 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.919 0.919 0.028 0.000 :1S 049: 1S -201.646074932 Ry :2S 049: 2S -18.028644005 Ry :2PP049: 2P* -13.622263508 Ry :2P 049: 2P -13.497593423 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.332 -0.331 0.024 0.000 :1S 050: 1S -201.646075922 Ry :2S 050: 2S -18.028645063 Ry :2PP050: 2P* -13.622264559 Ry :2P 050: 2P -13.497594475 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.921 0.921 0.022 0.000 :1S 051: 1S -201.646074936 Ry :2S 051: 2S -18.028644008 Ry :2PP051: 2P* -13.622263512 Ry :2P 051: 2P -13.497593427 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.332 -0.331 0.025 0.000 :1S 052: 1S -201.646075920 Ry :2S 052: 2S -18.028645061 Ry :2PP052: 2P* -13.622264558 Ry :2P 052: 2P -13.497594473 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.076 0.071 0.025 0.000 :1S 053: 1S -201.646075325 Ry :2S 053: 2S -18.028644488 Ry :2PP053: 2P* -13.622263982 Ry :2P 053: 2P -13.497593897 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.082 -0.078 0.025 0.000 :1S 054: 1S -201.646075586 Ry :2S 054: 2S -18.028644752 Ry :2PP054: 2P* -13.622264245 Ry :2P 054: 2P -13.497594161 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.075 0.071 0.024 0.000 :1S 055: 1S -201.646075325 Ry :2S 055: 2S -18.028644488 Ry :2PP055: 2P* -13.622263982 Ry :2P 055: 2P -13.497593897 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.082 -0.078 0.025 0.000 :1S 056: 1S -201.646075586 Ry :2S 056: 2S -18.028644752 Ry :2PP056: 2P* -13.622264245 Ry :2P 056: 2P -13.497594161 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.920 0.920 0.025 0.003 :1S 057: 1S -201.646074920 Ry :2S 057: 2S -18.028643993 Ry :2PP057: 2P* -13.622263497 Ry :2P 057: 2P -13.497593412 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.332 -0.331 0.025 0.000 :1S 058: 1S -201.646075920 Ry :2S 058: 2S -18.028645062 Ry :2PP058: 2P* -13.622264558 Ry :2P 058: 2P -13.497594473 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.076 0.071 0.025 0.000 :1S 059: 1S -201.646075326 Ry :2S 059: 2S -18.028644490 Ry :2PP059: 2P* -13.622263983 Ry :2P 059: 2P -13.497593899 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.082 -0.078 0.025 0.000 :1S 060: 1S -201.646075586 Ry :2S 060: 2S -18.028644752 Ry :2PP060: 2P* -13.622264246 Ry :2P 060: 2P -13.497594161 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.920 0.920 0.025 -0.003 :1S 061: 1S -201.646074920 Ry :2S 061: 2S -18.028643993 Ry :2PP061: 2P* -13.622263497 Ry :2P 061: 2P -13.497593412 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.332 -0.331 0.025 0.000 :1S 062: 1S -201.646075920 Ry :2S 062: 2S -18.028645062 Ry :2PP062: 2P* -13.622264558 Ry :2P 062: 2P -13.497594473 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.076 0.071 0.025 0.000 :1S 063: 1S -201.646075326 Ry :2S 063: 2S -18.028644490 Ry :2PP063: 2P* -13.622263983 Ry :2P 063: 2P -13.497593899 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.082 -0.078 0.025 0.000 :1S 064: 1S -201.646075586 Ry :2S 064: 2S -18.028644752 Ry :2PP064: 2P* -13.622264246 Ry :2P 064: 2P -13.497594161 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044218 0.000000 823.018046 873.062264 :RTO002: 2 50.044198 0.000000 823.018048 873.062247 :RTO003: 3 50.044192 0.000000 823.018049 873.062241 :RTO004: 4 50.044196 0.000000 823.018048 873.062245 :RTO005: 5 50.044192 0.000000 823.018049 873.062241 :RTO006: 6 50.044196 0.000000 823.018048 873.062245 :RTO007: 7 50.044195 0.000000 823.018048 873.062243 :RTO008: 8 50.044196 0.000000 823.018048 873.062244 :RTO009: 9 50.044193 0.000000 823.018049 873.062242 :RTO010: 10 50.044197 0.000000 823.018048 873.062245 :RTO011: 11 50.044193 0.000000 823.018049 873.062242 :RTO012: 12 50.044197 0.000000 823.018048 873.062245 :RTO013: 13 50.044193 0.000000 823.018049 873.062241 :RTO014: 14 50.044197 0.000000 823.018048 873.062245 :RTO015: 15 50.044193 0.000000 823.018049 873.062241 :RTO016: 16 50.044197 0.000000 823.018048 873.062245 :RTO017: 17 50.045338 0.000000 823.017981 873.063319 :RTO018: 18 50.046774 0.000000 823.017898 873.064672 :RTO019: 19 50.044435 0.000000 823.018035 873.062470 :RTO020: 20 50.043956 0.000000 823.018062 873.062019 :RTO021: 21 50.045338 0.000000 823.017981 873.063319 :RTO022: 22 50.046774 0.000000 823.017898 873.064672 :RTO023: 23 50.044435 0.000000 823.018035 873.062470 :RTO024: 24 50.043956 0.000000 823.018062 873.062019 :RTO025: 25 50.045338 0.000000 823.017981 873.063319 :RTO026: 26 50.046774 0.000000 823.017898 873.064672 :RTO027: 27 50.045338 0.000000 823.017981 873.063319 :RTO028: 28 50.046774 0.000000 823.017898 873.064672 :RTO029: 29 50.044436 0.000000 823.018035 873.062470 :RTO030: 30 50.043956 0.000000 823.018062 873.062019 :RTO031: 31 50.044435 0.000000 823.018035 873.062470 :RTO032: 32 50.043956 0.000000 823.018062 873.062019 :RTO033: 33 25.473590 0.000000 3536.577559 3562.051149 :RTO034: 34 25.473582 0.000000 3536.577579 3562.051161 :RTO035: 35 25.473590 0.000000 3536.577559 3562.051149 :RTO036: 36 25.473582 0.000000 3536.577579 3562.051161 :RTO037: 37 25.473590 0.000000 3536.577559 3562.051149 :RTO038: 38 25.473582 0.000000 3536.577579 3562.051161 :RTO039: 39 25.473590 0.000000 3536.577559 3562.051149 :RTO040: 40 25.473582 0.000000 3536.577579 3562.051161 :RTO041: 41 25.472845 0.000000 3536.577214 3562.050058 :RTO042: 42 25.474319 0.000000 3536.577915 3562.052235 :RTO043: 43 25.473590 0.000000 3536.577565 3562.051155 :RTO044: 44 25.473582 0.000000 3536.577573 3562.051154 :RTO045: 45 25.473590 0.000000 3536.577565 3562.051155 :RTO046: 46 25.473582 0.000000 3536.577573 3562.051154 :RTO047: 47 25.473581 0.000000 3536.577566 3562.051147 :RTO048: 48 25.473589 0.000000 3536.577572 3562.051161 :RTO049: 49 25.473588 0.000000 3536.577570 3562.051157 :RTO050: 50 25.473586 0.000000 3536.577569 3562.051155 :RTO051: 51 25.473588 0.000000 3536.577570 3562.051157 :RTO052: 52 25.473586 0.000000 3536.577569 3562.051155 :RTO053: 53 25.473585 0.000000 3536.577569 3562.051154 :RTO054: 54 25.473585 0.000000 3536.577569 3562.051154 :RTO055: 55 25.473585 0.000000 3536.577569 3562.051154 :RTO056: 56 25.473585 0.000000 3536.577569 3562.051154 :RTO057: 57 25.473588 0.000000 3536.577570 3562.051157 :RTO058: 58 25.473586 0.000000 3536.577569 3562.051155 :RTO059: 59 25.473585 0.000000 3536.577569 3562.051154 :RTO060: 60 25.473585 0.000000 3536.577569 3562.051154 :RTO061: 61 25.473588 0.000000 3536.577570 3562.051157 :RTO062: 62 25.473586 0.000000 3536.577569 3562.051155 :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 48 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.803D-10 0.128D-09 0.166D-09 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 7.869E-09 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 6.600E-10 % :INFO : Dynamic rescale 2.297E+01 1.000E-01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Singular value 5.800E+00 Weight 1.000E+00 Projections 6.970E-10 1.023E-09 :INFO : Singular value 3.097E+00 Weight 1.000E+00 Projections 7.390E-10 -1.859E-09 :INFO : Singular value 1.778E+00 Weight 1.000E+00 Projections 1.664E-09 -1.709E-09 :INFO : Singular value 1.373E+00 Weight 1.000E+00 Projections 1.658E-09 -7.925E-09 :INFO : Singular value 1.754E-05 Weight 1.197E-04 Projections 6.647E-10 -2.943E-12 :INFO : Singular value 9.497E-07 Weight 3.513E-07 Projections 2.123E-10 -8.270E-14 :INFO : Singular value 6.285E-08 Weight 1.538E-09 Projections -7.949E-09 3.121E-16 :INFO : Bounds 0.212D+00 0.200D+00 0.471D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 22.97 RED 0.669 PRED 0.705 NEXT 0.212 COND 8.29E-01 :DIRP : |BROYD|= 7.483E-09 |PRATT|= 1.281E-09 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 8.031E-09 |PRATT|= 1.434E-09 ANGLE= 12.3 DEGREES :MIX : MSR1 REGULARIZATION: 1.60E-03 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36224643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.534 0.533 0.025 0.000 partial forces :FOR002: 2.ATOM 0.989 0.989 0.026 0.000 partial forces :FOR003: 3.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR004: 4.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR005: 5.ATOM 0.026 -0.001 0.026 0.000 partial forces :FOR006: 6.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR007: 7.ATOM 0.046 -0.038 0.026 0.000 partial forces :FOR008: 8.ATOM 0.046 0.038 0.026 0.000 partial forces :FOR009: 9.ATOM 0.132 -0.130 0.025 -0.001 partial forces :FOR010: 10.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR011: 11.ATOM 0.133 -0.130 0.027 -0.001 partial forces :FOR012: 12.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR013: 13.ATOM 0.132 -0.130 0.025 0.001 partial forces :FOR014: 14.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR015: 15.ATOM 0.133 -0.130 0.027 0.001 partial forces :FOR016: 16.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR017: 17.ATOM 0.509 0.076 0.026 0.503 partial forces :FOR018: 18.ATOM 0.506 0.077 0.026 -0.499 partial forces :FOR019: 19.ATOM 0.027 -0.002 0.026 -0.006 partial forces :FOR020: 20.ATOM 0.027 -0.001 0.026 0.006 partial forces :FOR021: 21.ATOM 0.509 0.076 0.026 -0.503 partial forces :FOR022: 22.ATOM 0.506 0.077 0.026 0.499 partial forces :FOR023: 23.ATOM 0.027 -0.002 0.026 0.006 partial forces :FOR024: 24.ATOM 0.027 -0.001 0.026 -0.006 partial forces :FOR025: 25.ATOM 0.533 0.076 0.528 0.000 partial forces :FOR026: 26.ATOM 0.480 0.077 -0.474 0.000 partial forces :FOR027: 27.ATOM 0.483 0.076 -0.477 0.000 partial forces :FOR028: 28.ATOM 0.530 0.076 0.525 0.000 partial forces :FOR029: 29.ATOM 0.018 -0.002 0.018 0.000 partial forces :FOR030: 30.ATOM 0.031 -0.001 0.031 0.000 partial forces :FOR031: 31.ATOM 0.032 -0.002 0.032 0.000 partial forces :FOR032: 32.ATOM 0.019 -0.001 0.019 0.000 partial forces :FOR033: 33.ATOM 0.013 -0.002 -0.003 -0.012 partial forces :FOR034: 34.ATOM 0.023 -0.002 0.020 0.011 partial forces :FOR035: 35.ATOM 0.024 -0.002 0.021 -0.012 partial forces :FOR036: 36.ATOM 0.011 -0.002 -0.002 0.011 partial forces :FOR037: 37.ATOM 0.013 -0.002 -0.003 0.012 partial forces :FOR038: 38.ATOM 0.023 -0.002 0.020 -0.011 partial forces :FOR039: 39.ATOM 0.024 -0.002 0.021 0.012 partial forces :FOR040: 40.ATOM 0.011 -0.002 -0.002 -0.011 partial forces :FOR041: 41.ATOM 0.394 0.394 0.009 0.000 partial forces :FOR042: 42.ATOM 0.371 0.371 0.009 0.000 partial forces :FOR043: 43.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR044: 44.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR045: 45.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR046: 46.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR047: 47.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR048: 48.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR049: 49.ATOM 0.024 0.023 0.008 0.000 partial forces :FOR050: 50.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR051: 51.ATOM 0.026 0.024 0.010 0.000 partial forces :FOR052: 52.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR053: 53.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR054: 54.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR055: 55.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR056: 56.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR057: 57.ATOM 0.026 0.024 0.009 -0.001 partial forces :FOR058: 58.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR059: 59.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR060: 60.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR061: 61.ATOM 0.026 0.024 0.009 0.001 partial forces :FOR062: 62.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR063: 63.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR064: 64.ATOM 0.011 -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.533 0.025 0.000 partial forces :FCA002: 2.ATOM 0.989 0.026 0.000 partial forces :FCA003: 3.ATOM 0.000 0.026 0.000 partial forces :FCA004: 4.ATOM 0.026 0.026 0.000 partial forces :FCA005: 5.ATOM -0.001 0.026 0.000 partial forces :FCA006: 6.ATOM 0.026 0.026 0.000 partial forces :FCA007: 7.ATOM -0.038 0.026 0.000 partial forces :FCA008: 8.ATOM 0.038 0.026 0.000 partial forces :FCA009: 9.ATOM -0.130 0.025 -0.001 partial forces :FCA010: 10.ATOM 0.104 0.026 0.000 partial forces :FCA011: 11.ATOM -0.130 0.027 -0.001 partial forces :FCA012: 12.ATOM 0.104 0.025 0.000 partial forces :FCA013: 13.ATOM -0.130 0.025 0.001 partial forces :FCA014: 14.ATOM 0.104 0.026 0.000 partial forces :FCA015: 15.ATOM -0.130 0.027 0.001 partial forces :FCA016: 16.ATOM 0.104 0.025 0.000 partial forces :FCA017: 17.ATOM 0.076 0.026 0.503 partial forces :FCA018: 18.ATOM 0.077 0.026 -0.499 partial forces :FCA019: 19.ATOM -0.002 0.026 -0.006 partial forces :FCA020: 20.ATOM -0.001 0.026 0.006 partial forces :FCA021: 21.ATOM 0.076 0.026 -0.503 partial forces :FCA022: 22.ATOM 0.077 0.026 0.499 partial forces :FCA023: 23.ATOM -0.002 0.026 0.006 partial forces :FCA024: 24.ATOM -0.001 0.026 -0.006 partial forces :FCA025: 25.ATOM 0.076 0.528 0.000 partial forces :FCA026: 26.ATOM 0.077 -0.474 0.000 partial forces :FCA027: 27.ATOM 0.076 -0.477 0.000 partial forces :FCA028: 28.ATOM 0.076 0.525 0.000 partial forces :FCA029: 29.ATOM -0.002 0.018 0.000 partial forces :FCA030: 30.ATOM -0.001 0.031 0.000 partial forces :FCA031: 31.ATOM -0.002 0.032 0.000 partial forces :FCA032: 32.ATOM -0.001 0.019 0.000 partial forces :FCA033: 33.ATOM -0.002 -0.003 -0.012 partial forces :FCA034: 34.ATOM -0.002 0.020 0.011 partial forces :FCA035: 35.ATOM -0.002 0.021 -0.012 partial forces :FCA036: 36.ATOM -0.002 -0.002 0.011 partial forces :FCA037: 37.ATOM -0.002 -0.003 0.012 partial forces :FCA038: 38.ATOM -0.002 0.020 -0.011 partial forces :FCA039: 39.ATOM -0.002 0.021 0.012 partial forces :FCA040: 40.ATOM -0.002 -0.002 -0.011 partial forces :FCA041: 41.ATOM 0.394 0.009 0.000 partial forces :FCA042: 42.ATOM 0.371 0.009 0.000 partial forces :FCA043: 43.ATOM 0.002 0.009 0.000 partial forces :FCA044: 44.ATOM 0.001 0.009 0.000 partial forces :FCA045: 45.ATOM 0.002 0.009 0.000 partial forces :FCA046: 46.ATOM 0.001 0.009 0.000 partial forces :FCA047: 47.ATOM 0.000 0.009 0.000 partial forces :FCA048: 48.ATOM 0.000 0.009 0.000 partial forces :FCA049: 49.ATOM 0.023 0.008 0.000 partial forces :FCA050: 50.ATOM -0.026 0.009 0.000 partial forces :FCA051: 51.ATOM 0.024 0.010 0.000 partial forces :FCA052: 52.ATOM -0.026 0.009 0.000 partial forces :FCA053: 53.ATOM 0.005 0.009 0.000 partial forces :FCA054: 54.ATOM -0.006 0.009 0.000 partial forces :FCA055: 55.ATOM 0.005 0.009 0.000 partial forces :FCA056: 56.ATOM -0.006 0.009 0.000 partial forces :FCA057: 57.ATOM 0.024 0.009 -0.001 partial forces :FCA058: 58.ATOM -0.026 0.009 0.000 partial forces :FCA059: 59.ATOM 0.005 0.009 0.000 partial forces :FCA060: 60.ATOM -0.006 0.009 0.000 partial forces :FCA061: 61.ATOM 0.024 0.009 0.001 partial forces :FCA062: 62.ATOM -0.026 0.009 0.000 partial forces :FCA063: 63.ATOM 0.005 0.009 0.000 partial forces :FCA064: 64.ATOM -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.533000000 0.025000000 0.000000000 partial forces :FGL002: 2.ATOM 0.989000000 0.026000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL004: 4.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL005: 5.ATOM -0.001000000 0.026000000 0.000000000 partial forces :FGL006: 6.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL007: 7.ATOM -0.038000000 0.026000000 0.000000000 partial forces :FGL008: 8.ATOM 0.038000000 0.026000000 0.000000000 partial forces :FGL009: 9.ATOM -0.130000000 0.025000000 -0.001000000 partial forces :FGL010: 10.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL011: 11.ATOM -0.130000000 0.027000000 -0.001000000 partial forces :FGL012: 12.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL013: 13.ATOM -0.130000000 0.025000000 0.001000000 partial forces :FGL014: 14.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL015: 15.ATOM -0.130000000 0.027000000 0.001000000 partial forces :FGL016: 16.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL017: 17.ATOM 0.076000000 0.026000000 0.503000000 partial forces :FGL018: 18.ATOM 0.077000000 0.026000000 -0.499000000 partial forces :FGL019: 19.ATOM -0.002000000 0.026000000 -0.006000000 partial forces :FGL020: 20.ATOM -0.001000000 0.026000000 0.006000000 partial forces :FGL021: 21.ATOM 0.076000000 0.026000000 -0.503000000 partial forces :FGL022: 22.ATOM 0.077000000 0.026000000 0.499000000 partial forces :FGL023: 23.ATOM -0.002000000 0.026000000 0.006000000 partial forces :FGL024: 24.ATOM -0.001000000 0.026000000 -0.006000000 partial forces :FGL025: 25.ATOM 0.076000000 0.528000000 0.000000000 partial forces :FGL026: 26.ATOM 0.077000000 -0.474000000 0.000000000 partial forces :FGL027: 27.ATOM 0.076000000 -0.477000000 0.000000000 partial forces :FGL028: 28.ATOM 0.076000000 0.525000000 0.000000000 partial forces :FGL029: 29.ATOM -0.002000000 0.018000000 0.000000000 partial forces :FGL030: 30.ATOM -0.001000000 0.031000000 0.000000000 partial forces :FGL031: 31.ATOM -0.002000000 0.032000000 0.000000000 partial forces :FGL032: 32.ATOM -0.001000000 0.019000000 0.000000000 partial forces :FGL033: 33.ATOM -0.002000000 -0.003000000 -0.012000000 partial forces :FGL034: 34.ATOM -0.002000000 0.020000000 0.011000000 partial forces :FGL035: 35.ATOM -0.002000000 0.021000000 -0.012000000 partial forces :FGL036: 36.ATOM -0.002000000 -0.002000000 0.011000000 partial forces :FGL037: 37.ATOM -0.002000000 -0.003000000 0.012000000 partial forces :FGL038: 38.ATOM -0.002000000 0.020000000 -0.011000000 partial forces :FGL039: 39.ATOM -0.002000000 0.021000000 0.012000000 partial forces :FGL040: 40.ATOM -0.002000000 -0.002000000 -0.011000000 partial forces :FGL041: 41.ATOM 0.394000000 0.009000000 0.000000000 partial forces :FGL042: 42.ATOM 0.371000000 0.009000000 0.000000000 partial forces :FGL043: 43.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL044: 44.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL045: 45.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL046: 46.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL047: 47.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL048: 48.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL049: 49.ATOM 0.023000000 0.008000000 0.000000000 partial forces :FGL050: 50.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL051: 51.ATOM 0.024000000 0.010000000 0.000000000 partial forces :FGL052: 52.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL053: 53.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL054: 54.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL055: 55.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL056: 56.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL057: 57.ATOM 0.024000000 0.009000000 -0.001000000 partial forces :FGL058: 58.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL059: 59.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL060: 60.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL061: 61.ATOM 0.024000000 0.009000000 0.001000000 partial forces :FGL062: 62.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL063: 63.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL064: 64.ATOM -0.006000000 0.009000000 0.000000000 partial forces --------- :ITE038: 38. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00053 *10**21 V / m**2 V20 TOT/SRF= 0.00034 -0.00001 V22 TOT/SRF= -0.00033 0.00002 V22M TOT/SRF= -0.00003 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00053 -0.00003 0.00000 -0.00053 0.00000 0.00000 -0.00003 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 0.00040 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0463 0.0000 0.0463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.6 :ETA001: ASYMM. ETA = 0.49537 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9628 0.0000 -0.9628 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 43.9 :ETA002: ASYMM. ETA = 0.01221 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16082E+00 :EFG003: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0186 0.0000 -0.0186 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.05917 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.3 :ETA004: ASYMM. ETA = 0.01798 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00017 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0449 0.0000 0.0449 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 2.6 :ETA005: ASYMM. ETA = 0.00453 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0030 0.0000 -0.0030 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.2 :ETA006: ASYMM. ETA = 0.00987 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0312 0.0000 0.0312 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 1.8 :ETA007: ASYMM. ETA = 0.00852 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 -0.0008 0.0008 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00530 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 -0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 -0.7499 0.8861 0.1526 1.0000 0.2894 1.0000 -0.4709 :ANG009: ANGLE WITH OLD X-AXIS = 40.8 :ETA009: ASYMM. ETA = 0.95590 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 0.0879 -0.9350 1.0000 0.0079 -0.0805 -0.0895 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.0 :ETA010: ASYMM. ETA = 0.26039 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 -0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 0.7502 -0.8864 -0.1528 1.0000 0.2891 1.0000 0.4712 :ANG011: ANGLE WITH OLD X-AXIS = 40.8 :ETA011: ASYMM. ETA = 0.95739 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 0.0879 0.9351 1.0000 -0.0080 -0.0805 0.0896 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 43.0 :ETA012: ASYMM. ETA = 0.26161 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16082E+00 :EFG013: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 -0.7499 0.8861 -0.1526 1.0000 -0.2894 1.0000 0.4709 :ANG013: ANGLE WITH OLD X-AXIS = 40.8 :ETA013: ASYMM. ETA = 0.95590 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16082E+00 :EFG014: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0879 -0.9350 1.0000 -0.0079 0.0805 0.0895 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 43.0 :ETA014: ASYMM. ETA = 0.26039 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16082E+00 :EFG015: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 0.7502 -0.8864 0.1528 1.0000 -0.2891 1.0000 -0.4712 :ANG015: ANGLE WITH OLD X-AXIS = 40.8 :ETA015: ASYMM. ETA = 0.95739 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16082E+00 :EFG016: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 -0.0879 0.9351 1.0000 0.0080 0.0805 -0.0896 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 43.0 :ETA016: ASYMM. ETA = 0.26161 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16067E+00 :EFG017: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.1034 0.0001 -0.0001 0.0000 1.0000 -0.1034 1.0000 0.0000 :ANG017: ANGLE WITH OLD X-AXIS = 5.9 :ETA017: ASYMM. ETA = 0.30617 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16098E+00 :EFG018: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1270 -0.0001 0.0001 0.0000 1.0000 0.1270 1.0000 0.0000 :ANG018: ANGLE WITH OLD X-AXIS = 7.2 :ETA018: ASYMM. ETA = 0.38997 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16079E+00 :EFG019: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0007 0.0000 0.0000 0.0000 1.0000 0.0007 1.0000 0.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.36543 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16086E+00 :EFG020: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0056 0.0000 0.0000 0.0000 1.0000 0.0056 1.0000 0.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.3 :ETA020: ASYMM. ETA = 0.10060 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16067E+00 :EFG021: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 -0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 -0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1034 0.0001 -0.0001 0.0000 1.0000 0.1034 1.0000 0.0000 :ANG021: ANGLE WITH OLD X-AXIS = 5.9 :ETA021: ASYMM. ETA = 0.30617 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16098E+00 :EFG022: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 -0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 -0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 0.1270 -0.0001 0.0001 0.0000 1.0000 -0.1270 1.0000 0.0000 :ANG022: ANGLE WITH OLD X-AXIS = 7.2 :ETA022: ASYMM. ETA = 0.38997 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16079E+00 :EFG023: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 0.0000 0.0000 1.0000 -0.0007 1.0000 0.0000 :ANG023: ANGLE WITH OLD X-AXIS = 0.0 :ETA023: ASYMM. ETA = 0.36543 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16086E+00 :EFG024: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 0.0000 0.0000 1.0000 -0.0056 1.0000 0.0000 :ANG024: ANGLE WITH OLD X-AXIS = 0.3 :ETA024: ASYMM. ETA = 0.10060 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16067E+00 :EFG025: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00029 0.00000 -0.00113 0.00000 0.00000 0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.1143 0.0000 -0.1143 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG025: ANGLE WITH OLD X-AXIS = 6.5 :ETA025: ASYMM. ETA = 0.54585 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16098E+00 :EFG026: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00029 0.00000 0.00094 0.00000 0.00000 0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG026: ANGLE WITH OLD X-AXIS = 6.5 :ETA026: ASYMM. ETA = 0.16020 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16067E+00 :EFG027: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 -0.00029 0.00000 -0.00113 0.00000 0.00000 -0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG027: ANGLE WITH OLD X-AXIS = 6.5 :ETA027: ASYMM. ETA = 0.54639 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16098E+00 :EFG028: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 -0.00029 0.00000 0.00094 0.00000 0.00000 -0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 0.1138 0.0000 -0.1138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG028: ANGLE WITH OLD X-AXIS = 6.5 :ETA028: ASYMM. ETA = 0.16052 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16079E+00 :EFG029: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0013 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG029: ANGLE WITH OLD X-AXIS = 0.1 :ETA029: ASYMM. ETA = 0.43164 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16086E+00 :EFG030: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG030: ANGLE WITH OLD X-AXIS = 0.1 :ETA030: ASYMM. ETA = 0.68675 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16079E+00 :EFG031: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG031: ANGLE WITH OLD X-AXIS = 0.1 :ETA031: ASYMM. ETA = 0.43172 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16086E+00 :EFG032: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0012 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG032: ANGLE WITH OLD X-AXIS = 0.1 :ETA032: ASYMM. ETA = 0.68631 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24795E+00 :EFG033: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 0.00053 0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1680 0.1149 -0.1516 0.8190 1.0000 -0.0438 1.0000 -0.8383 :ANG033: ANGLE WITH OLD X-AXIS = 11.5 :ETA033: ASYMM. ETA = 0.23507 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24810E+00 :EFG034: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 0.00053 0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 0.4106 0.3391 1.0000 -0.7336 -0.1619 0.8184 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 24.7 :ETA034: ASYMM. ETA = 0.07676 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24795E+00 :EFG035: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 -0.00053 0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1679 -0.1151 0.1517 -0.8190 1.0000 -0.0437 1.0000 0.8383 :ANG035: ANGLE WITH OLD X-AXIS = 11.5 :ETA035: ASYMM. ETA = 0.23515 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24810E+00 :EFG036: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 -0.00053 0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 0.4092 -0.3383 1.0000 0.7340 -0.1609 -0.8185 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 24.6 :ETA036: ASYMM. ETA = 0.07675 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24795E+00 :EFG037: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 0.00053 -0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 -0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1680 0.1149 -0.1516 -0.8190 1.0000 0.0438 1.0000 0.8383 :ANG037: ANGLE WITH OLD X-AXIS = 11.5 :ETA037: ASYMM. ETA = 0.23507 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24810E+00 :EFG038: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 0.00053 -0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 -0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 -0.4106 0.3391 1.0000 0.7336 0.1619 -0.8184 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 24.7 :ETA038: ASYMM. ETA = 0.07676 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24795E+00 :EFG039: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 -0.00053 -0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 -0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1679 -0.1151 0.1517 0.8190 1.0000 0.0437 1.0000 -0.8383 :ANG039: ANGLE WITH OLD X-AXIS = 11.5 :ETA039: ASYMM. ETA = 0.23515 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24810E+00 :EFG040: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 -0.00053 -0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 -0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 -0.4092 -0.3383 1.0000 -0.7340 0.1609 0.8185 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 24.6 :ETA040: ASYMM. ETA = 0.07675 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24722E+00 :EFG041: EFG = -0.00288 *10**21 V / m**2 V20 TOT/SRF= 0.00167 -0.00051 V22 TOT/SRF= -0.00191 0.00088 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00288 0.00000 0.00000 -0.00288 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 0.00094 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 0.00193 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG041: ANGLE WITH OLD X-AXIS = 0.0 :ETA041: ASYMM. ETA = 0.34279 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24883E+00 :EFG042: EFG = 0.00124 *10**21 V / m**2 V20 TOT/SRF= -0.00012 0.00050 V22 TOT/SRF= 0.00117 -0.00086 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00124 -0.00001 0.00000 0.00124 0.00000 0.00000 -0.00001 -0.00111 0.00000 0.00000 -0.00111 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0024 0.0000 -0.0024 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG042: ANGLE WITH OLD X-AXIS = 0.1 :ETA042: ASYMM. ETA = 0.78601 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24800E+00 :EFG043: EFG = -0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00085 0.00000 V22 TOT/SRF= -0.00100 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 0.00098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG043: ANGLE WITH OLD X-AXIS = 0.0 :ETA043: ASYMM. ETA = 0.31214 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24805E+00 :EFG044: EFG = -0.00108 *10**21 V / m**2 V20 TOT/SRF= 0.00026 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 -0.00108 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG044: ANGLE WITH OLD X-AXIS = 0.0 :ETA044: ASYMM. ETA = 0.44973 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24800E+00 :EFG045: EFG = 0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00129 0.00001 V22 TOT/SRF= -0.00074 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG045: ANGLE WITH OLD X-AXIS = 0.0 :ETA045: ASYMM. ETA = 0.99518 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24805E+00 :EFG046: EFG = 0.00078 *10**21 V / m**2 V20 TOT/SRF= -0.00008 -0.00002 V22 TOT/SRF= 0.00073 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG046: ANGLE WITH OLD X-AXIS = 0.0 :ETA046: ASYMM. ETA = 0.75137 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24800E+00 :EFG047: EFG = -0.00113 *10**21 V / m**2 V20 TOT/SRF= 0.00091 0.00000 V22 TOT/SRF= -0.00060 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 0.00106 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG047: ANGLE WITH OLD X-AXIS = 0.0 :ETA047: ASYMM. ETA = 0.86806 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24805E+00 :EFG048: EFG = -0.00072 *10**21 V / m**2 V20 TOT/SRF= 0.00022 -0.00001 V22 TOT/SRF= 0.00060 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00047 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 -0.00072 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG048: ANGLE WITH OLD X-AXIS = 0.0 :ETA048: ASYMM. ETA = 0.29106 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24803E+00 :EFG049: EFG = -0.01445 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= -0.01414 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 -0.01414 0.00000 -0.01445 0.00000 0.00000 -0.01414 -0.00038 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 0.9948 1.0000 0.0000 1.0000 -0.9948 0.0000 0.0000 0.0000 1.0000 :ANG049: ANGLE WITH OLD X-AXIS = 45.2 :ETA049: ASYMM. ETA = 0.91447 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24803E+00 :EFG050: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00377 0.00000 -0.00408 0.00000 0.00000 0.00377 -0.00035 0.00000 0.00000 0.00346 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG -0.9915 1.0000 0.0000 1.0000 0.9915 0.0000 0.0000 0.0000 1.0000 :ANG050: ANGLE WITH OLD X-AXIS = 134.8 :ETA050: ASYMM. ETA = 0.69169 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24803E+00 :EFG051: EFG = -0.01452 *10**21 V / m**2 V20 TOT/SRF= 0.00053 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= 0.01421 0.00041 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.01421 0.00000 -0.01452 0.00000 0.00000 0.01421 -0.00038 0.00000 0.00000 0.01391 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG -0.9948 1.0000 0.0000 1.0000 0.9948 0.0000 0.0000 0.0000 1.0000 :ANG051: ANGLE WITH OLD X-AXIS = 134.9 :ETA051: ASYMM. ETA = 0.91508 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24803E+00 :EFG052: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00377 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00377 0.00000 -0.00408 0.00000 0.00000 -0.00377 -0.00035 0.00000 0.00000 0.00345 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 0.9915 1.0000 0.0000 1.0000 -0.9915 0.0000 0.0000 0.0000 1.0000 :ANG052: ANGLE WITH OLD X-AXIS = 45.2 :ETA052: ASYMM. ETA = 0.69158 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24803E+00 :EFG053: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00014 0.00000 -0.00046 0.00000 0.00000 0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG -0.9600 1.0000 0.0000 1.0000 0.9600 0.0000 0.0000 0.0000 1.0000 :ANG053: ANGLE WITH OLD X-AXIS = 133.8 :ETA053: ASYMM. ETA = 0.41505 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24803E+00 :EFG054: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 -0.00006 0.00000 -0.00039 0.00000 0.00000 -0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9859 0.0000 0.9859 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG054: ANGLE WITH OLD X-AXIS = 44.6 :ETA054: ASYMM. ETA = 0.19672 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24803E+00 :EFG055: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= -0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 -0.00014 0.00000 -0.00046 0.00000 0.00000 -0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 0.9601 1.0000 0.0000 1.0000 -0.9601 0.0000 0.0000 0.0000 1.0000 :ANG055: ANGLE WITH OLD X-AXIS = 46.2 :ETA055: ASYMM. ETA = 0.41567 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24803E+00 :EFG056: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00006 0.00000 -0.00039 0.00000 0.00000 0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 0.9857 0.0000 -0.9857 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG056: ANGLE WITH OLD X-AXIS = 44.6 :ETA056: ASYMM. ETA = 0.19663 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24803E+00 :EFG057: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.01416 -0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 -0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 -0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG -0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 0.9711 0.0000 :ANG057: ANGLE WITH OLD X-AXIS = 134.2 :ETA057: ASYMM. ETA = 0.94943 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24803E+00 :EFG058: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00377 0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG 0.8858 1.0000 0.0000 0.0001 -0.0002 1.0000 1.0000 -0.8858 -0.0001 :ANG058: ANGLE WITH OLD X-AXIS = 48.5 :ETA058: ASYMM. ETA = 0.82311 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24803E+00 :EFG059: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 -0.1369 0.0043 :ANG059: ANGLE WITH OLD X-AXIS = 82.2 :ETA059: ASYMM. ETA = 0.01449 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24803E+00 :EFG060: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 -0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 -0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0653 0.0054 -0.0054 0.0000 1.0000 0.0653 1.0000 0.0004 :ANG060: ANGLE WITH OLD X-AXIS = 3.8 :ETA060: ASYMM. ETA = 0.01211 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24803E+00 :EFG061: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.01416 0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG 0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 -0.9711 0.0000 :ANG061: ANGLE WITH OLD X-AXIS = 45.8 :ETA061: ASYMM. ETA = 0.94943 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24803E+00 :EFG062: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00377 -0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 -0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 -0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG -0.8858 1.0000 0.0000 -0.0001 -0.0002 1.0000 1.0000 0.8858 0.0001 :ANG062: ANGLE WITH OLD X-AXIS = 131.5 :ETA062: ASYMM. ETA = 0.82311 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24803E+00 :EFG063: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 -0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 -0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG -0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 0.1369 -0.0043 :ANG063: ANGLE WITH OLD X-AXIS = 97.8 :ETA063: ASYMM. ETA = 0.01449 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24803E+00 :EFG064: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0653 0.0054 -0.0054 0.0000 1.0000 -0.0653 1.0000 -0.0004 :ANG064: ANGLE WITH OLD X-AXIS = 3.8 :ETA064: ASYMM. ETA = 0.01211 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.598 1.598 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.406 1.406 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.029 0.000 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.060 -0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.060 0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.180 -0.178 0.028 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.181 -0.178 0.030 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.180 -0.178 0.028 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.181 -0.178 0.030 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.704 0.097 0.029 0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.700 0.098 0.029 -0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.030 -0.002 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.030 -0.001 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.704 0.097 0.029 -0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.700 0.098 0.029 0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.030 -0.002 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.030 -0.001 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.732 0.097 0.725 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.671 0.098 -0.664 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.675 0.096 -0.668 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.727 0.097 0.721 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.020 -0.002 0.019 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.037 -0.001 0.037 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.038 -0.002 0.038 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.020 -0.001 0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 0.190 0.025 0.125 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.211 0.026 -0.156 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.212 0.025 -0.157 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.189 0.026 0.124 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.190 0.025 0.125 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.211 0.026 -0.156 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.212 0.025 -0.157 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.189 0.026 0.124 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 1.884 1.884 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 1.881 1.881 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.896 -0.896 -0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.305 0.305 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.897 -0.897 -0.012 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.068 -0.066 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.897 -0.896 -0.016 -0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.897 -0.896 -0.016 0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.074 0.072 -0.016 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214005E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214005E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214005E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214005E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153840E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153840E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212726E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212726E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212610E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212610E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212550E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212550E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212581E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212581E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212580E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212580E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212580E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212580E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212857E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212857E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212740E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212740E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212581E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212581E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212580E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212580E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212857E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212857E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212740E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212740E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212581E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212581E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212580E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212580E-04 :DEN : DENSITY INTEGRAL = -17782.19947492 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 :EIG00011: -3.7371422 -3.7371418 -3.7371369 -3.7371364 -3.7371357 :EIG00016: -3.7371338 -3.7371317 -3.7371309 -3.7371289 -3.7371287 :EIG00021: -3.7371272 -3.7371271 -3.7371201 -3.7371196 -3.7371039 :EIG00026: -3.7371006 -3.7371001 -3.7370942 -3.7369711 -3.7369633 :EIG00031: -3.7369628 -3.7369554 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-1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 :EIG00116: -1.6727471 -1.6727429 -1.6727239 -1.6727203 -1.6727138 :EIG00121: -1.6726874 -1.6726781 -1.6726665 -1.6726416 -1.6726333 :EIG00126: -1.6725919 -1.6725884 -1.6725797 -1.0635827 -1.0565656 :EIG00131: -1.0565039 -1.0564493 -1.0511841 -1.0511226 -1.0510680 :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 :EIG00166: -0.2512558 -0.2512540 -0.2491983 -0.2491336 -0.2490732 :EIG00171: -0.2484871 -0.2484637 -0.2484356 -0.2484337 -0.2484028 :EIG00176: -0.2483826 -0.2406019 -0.2406001 -0.2405581 -0.2405562 :EIG00181: -0.2405155 -0.2405139 -0.2379202 -0.2378805 -0.2378379 :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 :EIG00216: -0.1791621 -0.1791615 -0.1791599 -0.1749148 -0.1749129 :EIG00221: -0.1749118 -0.1717405 -0.1717381 -0.1717375 -0.1693715 :EIG00226: -0.1693446 -0.1693102 -0.1678547 -0.1678144 -0.1677786 :EIG00231: -0.1667660 -0.1667312 -0.1667043 -0.1664305 -0.1654850 :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 :EIG00266: 0.4179002 0.4179031 0.4186762 0.4187121 0.4187435 :EIG00271: 0.4272719 0.4272745 0.4272857 0.4525940 0.4525996 :EIG00276: 0.4526354 0.4526390 0.4526754 0.4526811 0.4770384 :EIG00281: 0.4770433 0.4770608 0.4775417 0.4775860 0.4776282 :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289142 0.5289475 0.5289522 0.5289875 0.5290070 :EIG00301: 0.5470184 0.5470367 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 :EIG00316: 0.5848912 0.5849107 0.5849379 0.5849422 0.5849690 :EIG00321: 0.5849874 0.5938239 0.5938357 0.5938484 0.5957997 :EIG00326: 0.5958114 0.5958446 0.5958517 0.5958854 0.5958970 :EIG00331: 0.6022382 0.6022680 0.6023005 0.6044950 0.6123083 :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 :EIG00366: 0.7269786 0.7269804 0.7269976 0.7270209 0.7292374 :EIG00371: 0.7292574 0.7292775 0.7378810 0.7378931 0.7378984 :EIG00376: 0.7379050 0.7379129 0.7379253 0.7613244 0.7613595 :EIG00381: 0.7613982 0.7764079 0.7764300 0.7764552 0.7941742 :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 :EIG00416: 0.9049856 0.9231119 0.9231312 0.9272029 0.9272076 :EIG00421: 0.9272252 0.9273783 0.9274224 0.9274692 0.9396275 :EIG00426: 0.9396394 0.9396506 0.9530221 0.9530630 0.9531078 :EIG00431: 0.9582221 1.0124866 1.0198867 1.0199158 1.0199321 :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 :EIG00466: 1.0701420 1.0701599 1.0701621 1.0803983 1.0804709 :EIG00471: 1.0805401 1.0931006 1.0931031 1.0931091 1.0951185 :EIG00476: 1.0999072 1.0999099 1.0999130 1.1062906 1.1062967 :EIG00481: 1.1063024 1.1287276 1.1287492 1.1287689 1.1318573 :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 :EIG00516: 1.2182400 1.2182515 1.2185931 1.2186038 1.2186180 :EIG00521: 1.2397407 1.2397770 1.2398109 1.2454130 1.2454408 :EIG00526: 1.2454696 1.2484263 1.2484491 1.2484700 1.2614940 :EIG00531: 1.2615096 1.2615480 1.2615491 1.2615930 1.2616082 :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376477 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 :EIG00566: 1.3436207 1.3436274 1.3513689 1.3514023 1.3514414 :EIG00571: 1.3559552 1.3559899 1.3560276 1.3747905 1.3748165 :EIG00576: 1.3748434 1.4031669 1.4031708 1.4032000 1.4032019 :EIG00581: 1.4032271 1.4032385 1.4033972 1.4034431 1.4034941 :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 :EIG00616: 1.4963844 1.4963984 1.4964060 1.5147519 1.5147718 :EIG00621: 1.5147974 1.5179064 1.5179325 1.5179510 1.5184173 :EIG00626: 1.5184424 1.5184496 1.5365714 1.5365771 1.5366201 :EIG00631: 1.5366258 1.5366738 1.5366821 1.5596839 1.5597097 :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 :EIG00666: 1.6484367 1.6484641 1.6502069 1.6502104 1.6502186 :EIG00671: 1.6703411 1.6703511 1.6703593 1.6726171 1.6726724 :EIG00676: 1.6726907 1.6727002 1.6727137 1.6727664 1.6894605 :EIG00681: 1.6998756 1.6998969 1.7093100 1.7093283 1.7093740 :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 :EIG00716: 1.8154775 1.8154912 1.8155114 1.8161040 1.8161476 :EIG00721: 1.8161836 1.8229705 1.8229991 1.8230234 1.8245379 :EIG00726: 1.8246468 1.8247525 1.8287494 1.8287700 1.8287926 :EIG00731: 1.8288100 1.8288206 1.8288436 1.8385566 1.8385697 :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 :EIG00766: 1.9244052 1.9244162 1.9244211 1.9323588 1.9323875 :EIG00771: 1.9324050 1.9341708 1.9341870 1.9355141 1.9355929 :EIG00776: 1.9356069 1.9356175 1.9356315 1.9357070 1.9548808 :EIG00781: 1.9549032 1.9549486 1.9549500 1.9549978 1.9550199 :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 :EIG00816: 2.0735491 2.0735710 2.0778366 2.0778443 2.0778555 :EIG00821: 2.0797683 2.0798229 2.0798658 2.0812044 2.0812446 :EIG00826: 2.0812859 2.0910643 2.0910779 2.0911242 2.0911319 :EIG00831: 2.0911782 2.0911935 2.1074457 2.1074579 2.1074742 :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 :EIG00866: 2.1817554 2.1817812 2.1919942 2.1920055 2.1920226 :EIG00871: 2.1920272 2.1920429 2.1920552 2.2029699 2.2029952 :EIG00876: 2.2030305 2.2053693 2.2054318 2.2054895 2.2203274 :EIG00881: 2.2203372 2.2203446 2.2334998 2.2335035 2.2335049 :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 :EIG00916: 2.3001176 2.3001679 2.3001722 2.3001734 2.3001795 :EIG00921: 2.3002413 2.3094622 2.3094724 2.3094850 2.3274057 :EIG00926: 2.3274816 2.3275567 2.3439081 2.3439979 2.3440880 :EIG00931: 2.3707874 2.3707933 2.3707999 2.3756440 2.3756799 :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 :EIG00966: 2.4238277 2.4312168 2.4313075 2.4313224 2.4313342 :EIG00971: 2.4313496 2.4314475 2.4375710 2.4376661 2.4376784 :EIG00976: 2.4376816 2.4376898 2.4377822 2.4382988 2.4383443 :EIG00981: 2.4383953 2.4694056 2.4694312 2.4694900 2.4694938 :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154550 -0.154550 2.00000000 :BAN00247: 247 -0.154520 -0.154520 2.00000000 :BAN00248: 248 -0.154491 -0.154491 2.00000000 :BAN00249: 249 -0.153861 -0.153861 2.00000000 :BAN00250: 250 -0.153800 -0.153800 2.00000000 :BAN00251: 251 -0.153736 -0.153736 2.00000000 :BAN00252: 252 -0.151693 -0.151693 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151633 -0.151633 2.00000000 :BAN00255: 255 -0.143226 -0.143226 2.00000000 :BAN00256: 256 -0.143225 -0.143225 2.00000000 :BAN00257: 257 0.263327 0.263327 0.00000000 :BAN00258: 258 0.335853 0.335853 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335921 0.335921 0.00000000 :BAN00261: 261 0.381414 0.381414 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00058 -0.00003 0.00015 0.00042 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00009 0.00000 -0.00010 0.00018 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ004: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00009 0.00000 -0.00009 0.00017 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ006: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ014: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ016: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ018: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00035 0.00000 0.00022 0.00013 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ020: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00035 0.00000 0.00022 0.00013 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00100 0.00022 0.00125 -0.00025 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ026: 0.00082 0.00021 -0.00142 0.00061 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00100 -0.00021 0.00125 -0.00025 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ028: 0.00082 -0.00021 -0.00142 0.00061 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ030: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ032: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00209 0.00052 0.00055 0.00154 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00209 0.00052 0.00055 0.00154 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00424 0.00000 0.00162 0.00262 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R :VZZ042: 0.00257 -0.00001 -0.00178 -0.00080 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00147 0.00000 0.00049 0.00098 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: 0.00076 0.00000 -0.00106 0.00030 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00147 0.00000 -0.00001 0.00148 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: 0.00076 0.00000 -0.00068 -0.00008 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00112 0.00000 0.00007 0.00105 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: 0.00045 0.00000 -0.00072 0.00027 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00024 -0.01367 -0.00038 0.00062 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: -0.00028 0.00370 -0.00035 0.00063 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00024 0.01374 -0.00038 0.00062 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: -0.00028 -0.00370 -0.00035 0.00063 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00032 0.00013 -0.00033 0.00066 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: -0.00033 -0.00006 -0.00033 0.00066 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00032 -0.00013 -0.00033 0.00066 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: -0.00033 0.00006 -0.00033 0.00066 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: -0.00033 0.00000 -0.00033 0.00066 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.210595469 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.065 -1.065 -0.003 0.000 :1S 001: 1S -75.535215524 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.417 -0.417 -0.003 0.000 :1S 002: 1S -75.535217550 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.003 -0.001 -0.003 0.000 :1S 003: 1S -75.535216866 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.010 -0.010 -0.003 0.000 :1S 004: 1S -75.535217184 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.003 -0.001 -0.003 0.000 :1S 005: 1S -75.535216861 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.010 -0.010 -0.003 0.000 :1S 006: 1S -75.535217183 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.015 0.015 -0.003 0.000 :1S 007: 1S -75.535217023 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.015 -0.015 -0.003 0.000 :1S 008: 1S -75.535217327 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.048 0.048 -0.003 0.000 :1S 009: 1S -75.535216895 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.040 -0.040 -0.003 0.000 :1S 010: 1S -75.535217301 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.048 0.048 -0.003 0.000 :1S 011: 1S -75.535216894 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.040 -0.040 -0.003 0.000 :1S 012: 1S -75.535217301 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.048 0.048 -0.003 0.000 :1S 013: 1S -75.535216895 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.040 -0.040 -0.003 0.000 :1S 014: 1S -75.535217301 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.048 0.048 -0.003 0.000 :1S 015: 1S -75.535216894 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.040 -0.040 -0.003 0.000 :1S 016: 1S -75.535217301 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.195 -0.021 -0.003 -0.194 :1S 017: 1S -75.535336272 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.194 -0.021 -0.003 0.193 :1S 018: 1S -75.534999343 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.004 0.000 -0.003 0.003 :1S 019: 1S -75.535243482 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.004 0.000 -0.003 -0.003 :1S 020: 1S -75.535190980 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.195 -0.021 -0.003 0.194 :1S 021: 1S -75.535336272 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.194 -0.021 -0.003 -0.193 :1S 022: 1S -75.534999343 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.004 0.000 -0.003 -0.003 :1S 023: 1S -75.535243482 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.004 0.000 -0.003 0.003 :1S 024: 1S -75.535190980 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.198 -0.021 -0.197 0.000 :1S 025: 1S -75.535336286 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.191 -0.021 0.190 0.000 :1S 026: 1S -75.534999334 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.192 -0.020 0.191 0.000 :1S 027: 1S -75.535336257 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.197 -0.021 -0.196 0.000 :1S 028: 1S -75.534999356 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.001 0.000 -0.001 0.000 :1S 029: 1S -75.535243484 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.006 0.000 -0.006 0.000 :1S 030: 1S -75.535190977 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.006 0.000 -0.006 0.000 :1S 031: 1S -75.535243480 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.001 0.000 -0.001 0.000 :1S 032: 1S -75.535190981 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 0.201 -0.027 -0.128 -0.153 :1S 033: 1S -201.646144543 Ry :2S 033: 2S -18.028714541 Ry :2PP033: 2P* -13.622333949 Ry :2P 033: 2P -13.497663869 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.233 -0.028 0.176 0.151 :1S 034: 1S -201.646007016 Ry :2S 034: 2S -18.028575298 Ry :2PP034: 2P* -13.622194883 Ry :2P 034: 2P -13.497524793 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.236 -0.027 0.178 -0.153 :1S 035: 1S -201.646144529 Ry :2S 035: 2S -18.028714526 Ry :2PP035: 2P* -13.622333934 Ry :2P 035: 2P -13.497663855 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.198 -0.028 -0.126 0.151 :1S 036: 1S -201.646007030 Ry :2S 036: 2S -18.028575312 Ry :2PP036: 2P* -13.622194897 Ry :2P 036: 2P -13.497524807 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.201 -0.027 -0.128 0.153 :1S 037: 1S -201.646144543 Ry :2S 037: 2S -18.028714541 Ry :2PP037: 2P* -13.622333949 Ry :2P 037: 2P -13.497663869 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.233 -0.028 0.176 -0.151 :1S 038: 1S -201.646007016 Ry :2S 038: 2S -18.028575298 Ry :2PP038: 2P* -13.622194883 Ry :2P 038: 2P -13.497524793 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.236 -0.027 0.178 0.153 :1S 039: 1S -201.646144529 Ry :2S 039: 2S -18.028714526 Ry :2PP039: 2P* -13.622333934 Ry :2P 039: 2P -13.497663855 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.198 -0.028 -0.126 -0.151 :1S 040: 1S -201.646007030 Ry :2S 040: 2S -18.028575312 Ry :2PP040: 2P* -13.622194897 Ry :2P 040: 2P -13.497524807 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 1.490 -1.490 0.025 0.000 :1S 041: 1S -201.646613225 Ry :2S 041: 2S -18.029214693 Ry :2PP041: 2P* -13.622830689 Ry :2P 041: 2P -13.498160809 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 1.510 -1.510 0.025 0.000 :1S 042: 1S -201.645539217 Ry :2S 042: 2S -18.028076807 Ry :2PP042: 2P* -13.621699721 Ry :2P 042: 2P -13.497029437 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.030 0.018 0.025 0.000 :1S 043: 1S -201.646097993 Ry :2S 043: 2S -18.028667465 Ry :2PP043: 2P* -13.622286927 Ry :2P 043: 2P -13.497616845 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.030 0.016 0.025 0.000 :1S 044: 1S -201.646053255 Ry :2S 044: 2S -18.028622060 Ry :2PP044: 2P* -13.622241591 Ry :2P 044: 2P -13.497571504 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.030 0.018 0.025 0.000 :1S 045: 1S -201.646097992 Ry :2S 045: 2S -18.028667464 Ry :2PP045: 2P* -13.622286926 Ry :2P 045: 2P -13.497616843 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.030 0.016 0.025 0.000 :1S 046: 1S -201.646053251 Ry :2S 046: 2S -18.028622056 Ry :2PP046: 2P* -13.622241587 Ry :2P 046: 2P -13.497571500 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.025 0.001 0.025 0.000 :1S 047: 1S -201.646100521 Ry :2S 047: 2S -18.028669963 Ry :2PP047: 2P* -13.622289427 Ry :2P 047: 2P -13.497619345 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.025 0.001 0.025 0.000 :1S 048: 1S -201.646050567 Ry :2S 048: 2S -18.028619456 Ry :2PP048: 2P* -13.622238979 Ry :2P 048: 2P -13.497568893 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.919 0.919 0.028 0.000 :1S 049: 1S -201.646074932 Ry :2S 049: 2S -18.028644005 Ry :2PP049: 2P* -13.622263508 Ry :2P 049: 2P -13.497593423 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.332 -0.331 0.024 0.000 :1S 050: 1S -201.646075922 Ry :2S 050: 2S -18.028645063 Ry :2PP050: 2P* -13.622264559 Ry :2P 050: 2P -13.497594475 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.921 0.921 0.022 0.000 :1S 051: 1S -201.646074936 Ry :2S 051: 2S -18.028644008 Ry :2PP051: 2P* -13.622263512 Ry :2P 051: 2P -13.497593427 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.332 -0.331 0.025 0.000 :1S 052: 1S -201.646075920 Ry :2S 052: 2S -18.028645061 Ry :2PP052: 2P* -13.622264558 Ry :2P 052: 2P -13.497594473 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.076 0.071 0.025 0.000 :1S 053: 1S -201.646075325 Ry :2S 053: 2S -18.028644488 Ry :2PP053: 2P* -13.622263982 Ry :2P 053: 2P -13.497593897 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.082 -0.078 0.025 0.000 :1S 054: 1S -201.646075586 Ry :2S 054: 2S -18.028644752 Ry :2PP054: 2P* -13.622264245 Ry :2P 054: 2P -13.497594161 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.075 0.071 0.024 0.000 :1S 055: 1S -201.646075325 Ry :2S 055: 2S -18.028644488 Ry :2PP055: 2P* -13.622263982 Ry :2P 055: 2P -13.497593897 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.082 -0.078 0.025 0.000 :1S 056: 1S -201.646075586 Ry :2S 056: 2S -18.028644752 Ry :2PP056: 2P* -13.622264245 Ry :2P 056: 2P -13.497594161 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.920 0.920 0.025 0.003 :1S 057: 1S -201.646074920 Ry :2S 057: 2S -18.028643993 Ry :2PP057: 2P* -13.622263497 Ry :2P 057: 2P -13.497593412 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.332 -0.331 0.025 0.000 :1S 058: 1S -201.646075920 Ry :2S 058: 2S -18.028645062 Ry :2PP058: 2P* -13.622264558 Ry :2P 058: 2P -13.497594473 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.076 0.071 0.025 0.000 :1S 059: 1S -201.646075326 Ry :2S 059: 2S -18.028644490 Ry :2PP059: 2P* -13.622263983 Ry :2P 059: 2P -13.497593899 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.082 -0.078 0.025 0.000 :1S 060: 1S -201.646075586 Ry :2S 060: 2S -18.028644752 Ry :2PP060: 2P* -13.622264246 Ry :2P 060: 2P -13.497594161 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.920 0.920 0.025 -0.003 :1S 061: 1S -201.646074920 Ry :2S 061: 2S -18.028643993 Ry :2PP061: 2P* -13.622263497 Ry :2P 061: 2P -13.497593412 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.332 -0.331 0.025 0.000 :1S 062: 1S -201.646075920 Ry :2S 062: 2S -18.028645062 Ry :2PP062: 2P* -13.622264558 Ry :2P 062: 2P -13.497594473 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.076 0.071 0.025 0.000 :1S 063: 1S -201.646075326 Ry :2S 063: 2S -18.028644490 Ry :2PP063: 2P* -13.622263983 Ry :2P 063: 2P -13.497593899 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.082 -0.078 0.025 0.000 :1S 064: 1S -201.646075586 Ry :2S 064: 2S -18.028644752 Ry :2PP064: 2P* -13.622264246 Ry :2P 064: 2P -13.497594161 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044218 0.000000 823.018046 873.062264 :RTO002: 2 50.044198 0.000000 823.018048 873.062247 :RTO003: 3 50.044192 0.000000 823.018049 873.062240 :RTO004: 4 50.044196 0.000000 823.018048 873.062245 :RTO005: 5 50.044192 0.000000 823.018049 873.062241 :RTO006: 6 50.044196 0.000000 823.018048 873.062245 :RTO007: 7 50.044195 0.000000 823.018048 873.062243 :RTO008: 8 50.044196 0.000000 823.018048 873.062244 :RTO009: 9 50.044193 0.000000 823.018049 873.062242 :RTO010: 10 50.044197 0.000000 823.018048 873.062245 :RTO011: 11 50.044193 0.000000 823.018049 873.062242 :RTO012: 12 50.044197 0.000000 823.018048 873.062245 :RTO013: 13 50.044193 0.000000 823.018049 873.062241 :RTO014: 14 50.044197 0.000000 823.018048 873.062245 :RTO015: 15 50.044193 0.000000 823.018049 873.062241 :RTO016: 16 50.044197 0.000000 823.018048 873.062245 :RTO017: 17 50.045338 0.000000 823.017981 873.063319 :RTO018: 18 50.046774 0.000000 823.017898 873.064672 :RTO019: 19 50.044435 0.000000 823.018035 873.062470 :RTO020: 20 50.043956 0.000000 823.018062 873.062019 :RTO021: 21 50.045338 0.000000 823.017981 873.063319 :RTO022: 22 50.046774 0.000000 823.017898 873.064672 :RTO023: 23 50.044435 0.000000 823.018035 873.062470 :RTO024: 24 50.043956 0.000000 823.018062 873.062019 :RTO025: 25 50.045338 0.000000 823.017981 873.063319 :RTO026: 26 50.046774 0.000000 823.017898 873.064672 :RTO027: 27 50.045338 0.000000 823.017981 873.063319 :RTO028: 28 50.046774 0.000000 823.017898 873.064672 :RTO029: 29 50.044436 0.000000 823.018034 873.062470 :RTO030: 30 50.043956 0.000000 823.018062 873.062019 :RTO031: 31 50.044435 0.000000 823.018035 873.062470 :RTO032: 32 50.043956 0.000000 823.018062 873.062019 :RTO033: 33 25.473590 0.000000 3536.577559 3562.051149 :RTO034: 34 25.473582 0.000000 3536.577579 3562.051161 :RTO035: 35 25.473590 0.000000 3536.577559 3562.051149 :RTO036: 36 25.473582 0.000000 3536.577579 3562.051161 :RTO037: 37 25.473590 0.000000 3536.577559 3562.051149 :RTO038: 38 25.473582 0.000000 3536.577579 3562.051161 :RTO039: 39 25.473590 0.000000 3536.577559 3562.051149 :RTO040: 40 25.473582 0.000000 3536.577579 3562.051161 :RTO041: 41 25.472845 0.000000 3536.577214 3562.050059 :RTO042: 42 25.474319 0.000000 3536.577915 3562.052235 :RTO043: 43 25.473590 0.000000 3536.577565 3562.051155 :RTO044: 44 25.473582 0.000000 3536.577573 3562.051154 :RTO045: 45 25.473590 0.000000 3536.577565 3562.051155 :RTO046: 46 25.473582 0.000000 3536.577573 3562.051154 :RTO047: 47 25.473581 0.000000 3536.577566 3562.051147 :RTO048: 48 25.473589 0.000000 3536.577572 3562.051160 :RTO049: 49 25.473588 0.000000 3536.577570 3562.051157 :RTO050: 50 25.473586 0.000000 3536.577569 3562.051155 :RTO051: 51 25.473588 0.000000 3536.577570 3562.051157 :RTO052: 52 25.473586 0.000000 3536.577569 3562.051155 :RTO053: 53 25.473585 0.000000 3536.577569 3562.051154 :RTO054: 54 25.473585 0.000000 3536.577569 3562.051154 :RTO055: 55 25.473585 0.000000 3536.577569 3562.051154 :RTO056: 56 25.473585 0.000000 3536.577569 3562.051154 :RTO057: 57 25.473588 0.000000 3536.577570 3562.051157 :RTO058: 58 25.473586 0.000000 3536.577569 3562.051155 :RTO059: 59 25.473585 0.000000 3536.577569 3562.051154 :RTO060: 60 25.473585 0.000000 3536.577569 3562.051154 :RTO061: 61 25.473588 0.000000 3536.577570 3562.051157 :RTO062: 62 25.473586 0.000000 3536.577569 3562.051155 :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 42 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.146D-10 0.133D-10 0.171D-10 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.783E-10 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.369E-10 % :INFO : Dynamic rescale 2.350E+01 1.000E-01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Singular value 6.125E+00 Weight 1.000E+00 Projections -5.279E-10 3.510E-11 :INFO : Singular value 4.577E+00 Weight 1.000E+00 Projections -5.533E-10 -4.248E-11 :INFO : Singular value 2.203E+00 Weight 1.000E+00 Projections -1.173E-09 -4.168E-11 :INFO : Singular value 1.627E+00 Weight 1.000E+00 Projections -1.405E-09 3.920E-11 :INFO : Singular value 9.242E-04 Weight 8.746E-01 Projections -1.296E-09 2.340E-08 :INFO : Singular value 1.561E-05 Weight 1.986E-03 Projections 6.386E-10 1.038E-11 :INFO : Singular value 9.199E-07 Weight 6.908E-06 Projections 1.655E-08 -2.021E-13 :INFO : Singular value 6.164E-08 Weight 3.102E-08 Projections -1.636E-08 -5.216E-15 :INFO : Bounds 0.400D+00 0.200D+00 0.148D+00 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 23.50 RED 0.120 PRED 0.212 NEXT 0.676 COND 7.66E-01 :DIRP : |BROYD|= 2.315E-10 |PRATT|= 8.358E-11 ANGLE= 22.4 DEGREES :DIRB : |BROYD|= 3.198E-10 |PRATT|= 1.293E-10 ANGLE= 22.0 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36224643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.534 0.533 0.025 0.000 partial forces :FOR002: 2.ATOM 0.989 0.989 0.026 0.000 partial forces :FOR003: 3.ATOM 0.026 0.000 0.026 0.000 partial forces :FOR004: 4.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR005: 5.ATOM 0.026 -0.001 0.026 0.000 partial forces :FOR006: 6.ATOM 0.037 0.026 0.026 0.000 partial forces :FOR007: 7.ATOM 0.046 -0.038 0.026 0.000 partial forces :FOR008: 8.ATOM 0.046 0.038 0.026 0.000 partial forces :FOR009: 9.ATOM 0.132 -0.130 0.025 -0.001 partial forces :FOR010: 10.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR011: 11.ATOM 0.133 -0.130 0.027 -0.001 partial forces :FOR012: 12.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR013: 13.ATOM 0.132 -0.130 0.025 0.001 partial forces :FOR014: 14.ATOM 0.107 0.104 0.026 0.000 partial forces :FOR015: 15.ATOM 0.133 -0.130 0.027 0.001 partial forces :FOR016: 16.ATOM 0.107 0.104 0.025 0.000 partial forces :FOR017: 17.ATOM 0.509 0.076 0.026 0.503 partial forces :FOR018: 18.ATOM 0.506 0.077 0.026 -0.499 partial forces :FOR019: 19.ATOM 0.027 -0.002 0.026 -0.006 partial forces :FOR020: 20.ATOM 0.027 -0.001 0.026 0.006 partial forces :FOR021: 21.ATOM 0.509 0.076 0.026 -0.503 partial forces :FOR022: 22.ATOM 0.506 0.077 0.026 0.499 partial forces :FOR023: 23.ATOM 0.027 -0.002 0.026 0.006 partial forces :FOR024: 24.ATOM 0.027 -0.001 0.026 -0.006 partial forces :FOR025: 25.ATOM 0.533 0.076 0.528 0.000 partial forces :FOR026: 26.ATOM 0.480 0.077 -0.474 0.000 partial forces :FOR027: 27.ATOM 0.483 0.076 -0.477 0.000 partial forces :FOR028: 28.ATOM 0.530 0.076 0.525 0.000 partial forces :FOR029: 29.ATOM 0.018 -0.002 0.018 0.000 partial forces :FOR030: 30.ATOM 0.031 -0.001 0.031 0.000 partial forces :FOR031: 31.ATOM 0.032 -0.002 0.032 0.000 partial forces :FOR032: 32.ATOM 0.019 -0.001 0.019 0.000 partial forces :FOR033: 33.ATOM 0.013 -0.002 -0.003 -0.012 partial forces :FOR034: 34.ATOM 0.023 -0.002 0.020 0.011 partial forces :FOR035: 35.ATOM 0.024 -0.002 0.021 -0.012 partial forces :FOR036: 36.ATOM 0.011 -0.002 -0.002 0.011 partial forces :FOR037: 37.ATOM 0.013 -0.002 -0.003 0.012 partial forces :FOR038: 38.ATOM 0.023 -0.002 0.020 -0.011 partial forces :FOR039: 39.ATOM 0.024 -0.002 0.021 0.012 partial forces :FOR040: 40.ATOM 0.011 -0.002 -0.002 -0.011 partial forces :FOR041: 41.ATOM 0.394 0.394 0.009 0.000 partial forces :FOR042: 42.ATOM 0.371 0.371 0.009 0.000 partial forces :FOR043: 43.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR044: 44.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR045: 45.ATOM 0.009 0.002 0.009 0.000 partial forces :FOR046: 46.ATOM 0.009 0.001 0.009 0.000 partial forces :FOR047: 47.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR048: 48.ATOM 0.009 0.000 0.009 0.000 partial forces :FOR049: 49.ATOM 0.024 0.023 0.008 0.000 partial forces :FOR050: 50.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR051: 51.ATOM 0.026 0.024 0.010 0.000 partial forces :FOR052: 52.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR053: 53.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR054: 54.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR055: 55.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR056: 56.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR057: 57.ATOM 0.026 0.024 0.009 -0.001 partial forces :FOR058: 58.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR059: 59.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR060: 60.ATOM 0.011 -0.006 0.009 0.000 partial forces :FOR061: 61.ATOM 0.026 0.024 0.009 0.001 partial forces :FOR062: 62.ATOM 0.028 -0.026 0.009 0.000 partial forces :FOR063: 63.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR064: 64.ATOM 0.011 -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.533 0.025 0.000 partial forces :FCA002: 2.ATOM 0.989 0.026 0.000 partial forces :FCA003: 3.ATOM 0.000 0.026 0.000 partial forces :FCA004: 4.ATOM 0.026 0.026 0.000 partial forces :FCA005: 5.ATOM -0.001 0.026 0.000 partial forces :FCA006: 6.ATOM 0.026 0.026 0.000 partial forces :FCA007: 7.ATOM -0.038 0.026 0.000 partial forces :FCA008: 8.ATOM 0.038 0.026 0.000 partial forces :FCA009: 9.ATOM -0.130 0.025 -0.001 partial forces :FCA010: 10.ATOM 0.104 0.026 0.000 partial forces :FCA011: 11.ATOM -0.130 0.027 -0.001 partial forces :FCA012: 12.ATOM 0.104 0.025 0.000 partial forces :FCA013: 13.ATOM -0.130 0.025 0.001 partial forces :FCA014: 14.ATOM 0.104 0.026 0.000 partial forces :FCA015: 15.ATOM -0.130 0.027 0.001 partial forces :FCA016: 16.ATOM 0.104 0.025 0.000 partial forces :FCA017: 17.ATOM 0.076 0.026 0.503 partial forces :FCA018: 18.ATOM 0.077 0.026 -0.499 partial forces :FCA019: 19.ATOM -0.002 0.026 -0.006 partial forces :FCA020: 20.ATOM -0.001 0.026 0.006 partial forces :FCA021: 21.ATOM 0.076 0.026 -0.503 partial forces :FCA022: 22.ATOM 0.077 0.026 0.499 partial forces :FCA023: 23.ATOM -0.002 0.026 0.006 partial forces :FCA024: 24.ATOM -0.001 0.026 -0.006 partial forces :FCA025: 25.ATOM 0.076 0.528 0.000 partial forces :FCA026: 26.ATOM 0.077 -0.474 0.000 partial forces :FCA027: 27.ATOM 0.076 -0.477 0.000 partial forces :FCA028: 28.ATOM 0.076 0.525 0.000 partial forces :FCA029: 29.ATOM -0.002 0.018 0.000 partial forces :FCA030: 30.ATOM -0.001 0.031 0.000 partial forces :FCA031: 31.ATOM -0.002 0.032 0.000 partial forces :FCA032: 32.ATOM -0.001 0.019 0.000 partial forces :FCA033: 33.ATOM -0.002 -0.003 -0.012 partial forces :FCA034: 34.ATOM -0.002 0.020 0.011 partial forces :FCA035: 35.ATOM -0.002 0.021 -0.012 partial forces :FCA036: 36.ATOM -0.002 -0.002 0.011 partial forces :FCA037: 37.ATOM -0.002 -0.003 0.012 partial forces :FCA038: 38.ATOM -0.002 0.020 -0.011 partial forces :FCA039: 39.ATOM -0.002 0.021 0.012 partial forces :FCA040: 40.ATOM -0.002 -0.002 -0.011 partial forces :FCA041: 41.ATOM 0.394 0.009 0.000 partial forces :FCA042: 42.ATOM 0.371 0.009 0.000 partial forces :FCA043: 43.ATOM 0.002 0.009 0.000 partial forces :FCA044: 44.ATOM 0.001 0.009 0.000 partial forces :FCA045: 45.ATOM 0.002 0.009 0.000 partial forces :FCA046: 46.ATOM 0.001 0.009 0.000 partial forces :FCA047: 47.ATOM 0.000 0.009 0.000 partial forces :FCA048: 48.ATOM 0.000 0.009 0.000 partial forces :FCA049: 49.ATOM 0.023 0.008 0.000 partial forces :FCA050: 50.ATOM -0.026 0.009 0.000 partial forces :FCA051: 51.ATOM 0.024 0.010 0.000 partial forces :FCA052: 52.ATOM -0.026 0.009 0.000 partial forces :FCA053: 53.ATOM 0.005 0.009 0.000 partial forces :FCA054: 54.ATOM -0.006 0.009 0.000 partial forces :FCA055: 55.ATOM 0.005 0.009 0.000 partial forces :FCA056: 56.ATOM -0.006 0.009 0.000 partial forces :FCA057: 57.ATOM 0.024 0.009 -0.001 partial forces :FCA058: 58.ATOM -0.026 0.009 0.000 partial forces :FCA059: 59.ATOM 0.005 0.009 0.000 partial forces :FCA060: 60.ATOM -0.006 0.009 0.000 partial forces :FCA061: 61.ATOM 0.024 0.009 0.001 partial forces :FCA062: 62.ATOM -0.026 0.009 0.000 partial forces :FCA063: 63.ATOM 0.005 0.009 0.000 partial forces :FCA064: 64.ATOM -0.006 0.009 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.533000000 0.025000000 0.000000000 partial forces :FGL002: 2.ATOM 0.989000000 0.026000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.026000000 0.000000000 partial forces :FGL004: 4.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL005: 5.ATOM -0.001000000 0.026000000 0.000000000 partial forces :FGL006: 6.ATOM 0.026000000 0.026000000 0.000000000 partial forces :FGL007: 7.ATOM -0.038000000 0.026000000 0.000000000 partial forces :FGL008: 8.ATOM 0.038000000 0.026000000 0.000000000 partial forces :FGL009: 9.ATOM -0.130000000 0.025000000 -0.001000000 partial forces :FGL010: 10.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL011: 11.ATOM -0.130000000 0.027000000 -0.001000000 partial forces :FGL012: 12.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL013: 13.ATOM -0.130000000 0.025000000 0.001000000 partial forces :FGL014: 14.ATOM 0.104000000 0.026000000 0.000000000 partial forces :FGL015: 15.ATOM -0.130000000 0.027000000 0.001000000 partial forces :FGL016: 16.ATOM 0.104000000 0.025000000 0.000000000 partial forces :FGL017: 17.ATOM 0.076000000 0.026000000 0.503000000 partial forces :FGL018: 18.ATOM 0.077000000 0.026000000 -0.499000000 partial forces :FGL019: 19.ATOM -0.002000000 0.026000000 -0.006000000 partial forces :FGL020: 20.ATOM -0.001000000 0.026000000 0.006000000 partial forces :FGL021: 21.ATOM 0.076000000 0.026000000 -0.503000000 partial forces :FGL022: 22.ATOM 0.077000000 0.026000000 0.499000000 partial forces :FGL023: 23.ATOM -0.002000000 0.026000000 0.006000000 partial forces :FGL024: 24.ATOM -0.001000000 0.026000000 -0.006000000 partial forces :FGL025: 25.ATOM 0.076000000 0.528000000 0.000000000 partial forces :FGL026: 26.ATOM 0.077000000 -0.474000000 0.000000000 partial forces :FGL027: 27.ATOM 0.076000000 -0.477000000 0.000000000 partial forces :FGL028: 28.ATOM 0.076000000 0.525000000 0.000000000 partial forces :FGL029: 29.ATOM -0.002000000 0.018000000 0.000000000 partial forces :FGL030: 30.ATOM -0.001000000 0.031000000 0.000000000 partial forces :FGL031: 31.ATOM -0.002000000 0.032000000 0.000000000 partial forces :FGL032: 32.ATOM -0.001000000 0.019000000 0.000000000 partial forces :FGL033: 33.ATOM -0.002000000 -0.003000000 -0.012000000 partial forces :FGL034: 34.ATOM -0.002000000 0.020000000 0.011000000 partial forces :FGL035: 35.ATOM -0.002000000 0.021000000 -0.012000000 partial forces :FGL036: 36.ATOM -0.002000000 -0.002000000 0.011000000 partial forces :FGL037: 37.ATOM -0.002000000 -0.003000000 0.012000000 partial forces :FGL038: 38.ATOM -0.002000000 0.020000000 -0.011000000 partial forces :FGL039: 39.ATOM -0.002000000 0.021000000 0.012000000 partial forces :FGL040: 40.ATOM -0.002000000 -0.002000000 -0.011000000 partial forces :FGL041: 41.ATOM 0.394000000 0.009000000 0.000000000 partial forces :FGL042: 42.ATOM 0.371000000 0.009000000 0.000000000 partial forces :FGL043: 43.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL044: 44.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL045: 45.ATOM 0.002000000 0.009000000 0.000000000 partial forces :FGL046: 46.ATOM 0.001000000 0.009000000 0.000000000 partial forces :FGL047: 47.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL048: 48.ATOM 0.000000000 0.009000000 0.000000000 partial forces :FGL049: 49.ATOM 0.023000000 0.008000000 0.000000000 partial forces :FGL050: 50.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL051: 51.ATOM 0.024000000 0.010000000 0.000000000 partial forces :FGL052: 52.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL053: 53.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL054: 54.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL055: 55.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL056: 56.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL057: 57.ATOM 0.024000000 0.009000000 -0.001000000 partial forces :FGL058: 58.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL059: 59.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL060: 60.ATOM -0.006000000 0.009000000 0.000000000 partial forces :FGL061: 61.ATOM 0.024000000 0.009000000 0.001000000 partial forces :FGL062: 62.ATOM -0.026000000 0.009000000 0.000000000 partial forces :FGL063: 63.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL064: 64.ATOM -0.006000000 0.009000000 0.000000000 partial forces --------- :ITE039: 39. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00053 *10**21 V / m**2 V20 TOT/SRF= 0.00034 -0.00001 V22 TOT/SRF= -0.00033 0.00002 V22M TOT/SRF= -0.00003 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00053 -0.00003 0.00000 -0.00053 0.00000 0.00000 -0.00003 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 0.00040 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0463 0.0000 0.0463 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.6 :ETA001: ASYMM. ETA = 0.49537 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9628 0.0000 -0.9628 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 43.9 :ETA002: ASYMM. ETA = 0.01221 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16082E+00 :EFG003: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0186 0.0000 -0.0186 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.05917 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0053 0.0000 0.0053 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.3 :ETA004: ASYMM. ETA = 0.01798 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00017 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0449 0.0000 0.0449 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 2.6 :ETA005: ASYMM. ETA = 0.00453 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0030 -0.0030 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.2 :ETA006: ASYMM. ETA = 0.00987 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0312 0.0000 0.0312 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 1.8 :ETA007: ASYMM. ETA = 0.00852 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 -0.0008 0.0008 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00530 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 -0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 -0.7499 0.8861 0.1526 1.0000 0.2894 1.0000 -0.4709 :ANG009: ANGLE WITH OLD X-AXIS = 40.8 :ETA009: ASYMM. ETA = 0.95590 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 0.0879 -0.9350 1.0000 0.0079 -0.0805 -0.0895 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 43.0 :ETA010: ASYMM. ETA = 0.26039 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= -0.00011 -0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 -0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 -0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 -0.4245 0.7502 -0.8864 -0.1528 1.0000 0.2891 1.0000 0.4712 :ANG011: ANGLE WITH OLD X-AXIS = 40.8 :ETA011: ASYMM. ETA = 0.95739 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= 0.00002 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 0.0879 0.9351 1.0000 -0.0080 -0.0805 0.0896 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 43.0 :ETA012: ASYMM. ETA = 0.26161 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16082E+00 :EFG013: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00011 -0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00011 0.00011 -0.00022 0.00000 0.00000 -0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 -0.7499 0.8861 -0.1526 1.0000 -0.2894 1.0000 0.4709 :ANG013: ANGLE WITH OLD X-AXIS = 40.8 :ETA013: ASYMM. ETA = 0.95590 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16082E+00 :EFG014: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9278 -0.0879 -0.9350 1.0000 -0.0079 0.0805 0.0895 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 43.0 :ETA014: ASYMM. ETA = 0.26039 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16082E+00 :EFG015: EFG = 0.00022 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00011 0.00003 V21 TOT/SRF= 0.00011 0.00003 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00011 0.00011 -0.00022 0.00000 0.00000 0.00011 -0.00009 0.00000 0.00000 0.00022 0.00000 0.00011 0.00000 0.00018 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.4245 0.7502 -0.8864 0.1528 1.0000 -0.2891 1.0000 -0.4712 :ANG015: ANGLE WITH OLD X-AXIS = 40.8 :ETA015: ASYMM. ETA = 0.95739 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16082E+00 :EFG016: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 -0.00001 V21 TOT/SRF= -0.00002 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9279 -0.0879 0.9351 1.0000 0.0080 0.0805 -0.0896 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 43.0 :ETA016: ASYMM. ETA = 0.26161 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16067E+00 :EFG017: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.1034 0.0001 -0.0001 0.0000 1.0000 -0.1034 1.0000 0.0000 :ANG017: ANGLE WITH OLD X-AXIS = 5.9 :ETA017: ASYMM. ETA = 0.30617 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16098E+00 :EFG018: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00029 0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1270 -0.0001 0.0001 0.0000 1.0000 0.1270 1.0000 0.0000 :ANG018: ANGLE WITH OLD X-AXIS = 7.2 :ETA018: ASYMM. ETA = 0.38997 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16079E+00 :EFG019: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0007 0.0000 0.0000 0.0000 1.0000 0.0007 1.0000 0.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.36543 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16086E+00 :EFG020: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0056 0.0000 0.0000 0.0000 1.0000 0.0056 1.0000 0.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.3 :ETA020: ASYMM. ETA = 0.10060 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16067E+00 :EFG021: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00147 0.00016 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00000 -0.00029 -0.00113 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 0.00173 0.00000 -0.00029 0.00000 0.00170 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1034 0.0001 -0.0001 0.0000 1.0000 0.1034 1.0000 0.0000 :ANG021: ANGLE WITH OLD X-AXIS = 5.9 :ETA021: ASYMM. ETA = 0.30617 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16098E+00 :EFG022: EFG = -0.00136 *10**21 V / m**2 V20 TOT/SRF= -0.00115 -0.00016 V22 TOT/SRF= 0.00025 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00029 -0.00007 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00000 -0.00029 0.00095 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 -0.00136 0.00000 -0.00029 0.00000 -0.00133 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 0.1270 -0.0001 0.0001 0.0000 1.0000 -0.1270 1.0000 0.0000 :ANG022: ANGLE WITH OLD X-AXIS = 7.2 :ETA022: ASYMM. ETA = 0.38997 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16079E+00 :EFG023: EFG = -0.00037 *10**21 V / m**2 V20 TOT/SRF= 0.00010 -0.00001 V22 TOT/SRF= -0.00031 -0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0007 0.0000 0.0000 0.0000 1.0000 -0.0007 1.0000 0.0000 :ANG023: ANGLE WITH OLD X-AXIS = 0.0 :ETA023: ASYMM. ETA = 0.36543 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16086E+00 :EFG024: EFG = -0.00043 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= 0.00031 0.00003 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 0.0000 0.0000 1.0000 -0.0056 1.0000 0.0000 :ANG024: ANGLE WITH OLD X-AXIS = 0.3 :ETA024: ASYMM. ETA = 0.10060 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16067E+00 :EFG025: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 0.00029 0.00000 -0.00113 0.00000 0.00000 0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.1143 0.0000 -0.1143 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG025: ANGLE WITH OLD X-AXIS = 6.5 :ETA025: ASYMM. ETA = 0.54585 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16098E+00 :EFG026: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 0.00029 0.00000 0.00094 0.00000 0.00000 0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG026: ANGLE WITH OLD X-AXIS = 6.5 :ETA026: ASYMM. ETA = 0.16020 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16067E+00 :EFG027: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00029 -0.00007 V22 TOT/SRF= -0.00126 -0.00015 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00110 -0.00029 0.00000 -0.00113 0.00000 0.00000 -0.00029 0.00143 0.00000 0.00000 0.00146 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1140 0.0000 0.1140 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG027: ANGLE WITH OLD X-AXIS = 6.5 :ETA027: ASYMM. ETA = 0.54639 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16098E+00 :EFG028: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00059 0.00006 V22 TOT/SRF= 0.00125 0.00014 V22M TOT/SRF= -0.00029 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00091 -0.00029 0.00000 0.00094 0.00000 0.00000 -0.00029 -0.00159 0.00000 0.00000 -0.00163 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 0.1138 0.0000 -0.1138 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG028: ANGLE WITH OLD X-AXIS = 6.5 :ETA028: ASYMM. ETA = 0.16052 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16079E+00 :EFG029: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0013 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG029: ANGLE WITH OLD X-AXIS = 0.1 :ETA029: ASYMM. ETA = 0.43164 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16086E+00 :EFG030: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0010 0.0000 -0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG030: ANGLE WITH OLD X-AXIS = 0.1 :ETA030: ASYMM. ETA = 0.68675 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16079E+00 :EFG031: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= 0.00045 0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00037 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0015 0.0000 -0.0015 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG031: ANGLE WITH OLD X-AXIS = 0.1 :ETA031: ASYMM. ETA = 0.43172 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16086E+00 :EFG032: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= -0.00014 -0.00004 V22 TOT/SRF= 0.00011 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0012 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG032: ANGLE WITH OLD X-AXIS = 0.1 :ETA032: ASYMM. ETA = 0.68631 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24795E+00 :EFG033: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 0.00053 0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1680 0.1149 -0.1516 0.8190 1.0000 -0.0438 1.0000 -0.8383 :ANG033: ANGLE WITH OLD X-AXIS = 11.5 :ETA033: ASYMM. ETA = 0.23507 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24810E+00 :EFG034: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 0.00053 0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 0.4106 0.3391 1.0000 -0.7336 -0.1619 0.8184 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 24.7 :ETA034: ASYMM. ETA = 0.07676 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24795E+00 :EFG035: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 -0.00053 0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 0.1679 -0.1151 0.1517 -0.8190 1.0000 -0.0437 1.0000 0.8383 :ANG035: ANGLE WITH OLD X-AXIS = 11.5 :ETA035: ASYMM. ETA = 0.23515 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24810E+00 :EFG036: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00053 0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 -0.00053 0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 0.4092 -0.3383 1.0000 0.7340 -0.1609 -0.8185 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 24.6 :ETA036: ASYMM. ETA = 0.07675 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24795E+00 :EFG037: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00239 -0.00004 -0.00212 0.00053 -0.00053 -0.00222 0.00000 0.00000 0.00053 0.00057 -0.00239 0.00000 0.00360 0.00000 -0.00053 -0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1680 0.1149 -0.1516 -0.8190 1.0000 0.0438 1.0000 0.8383 :ANG037: ANGLE WITH OLD X-AXIS = 11.5 :ETA037: ASYMM. ETA = 0.23507 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24810E+00 :EFG038: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= 0.00053 0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00237 0.00004 0.00140 0.00053 -0.00053 0.00150 0.00000 0.00000 0.00053 -0.00119 0.00237 0.00000 -0.00324 0.00000 -0.00053 0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2066 -0.4106 0.3391 1.0000 0.7336 0.1619 -0.8184 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 24.7 :ETA038: ASYMM. ETA = 0.07676 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24795E+00 :EFG039: EFG = 0.00360 *10**21 V / m**2 V20 TOT/SRF= 0.00134 0.00001 V22 TOT/SRF= -0.00134 -0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= 0.00239 0.00004 -0.00212 -0.00053 -0.00053 -0.00222 0.00000 0.00000 -0.00053 0.00057 0.00239 0.00000 0.00360 0.00000 -0.00053 0.00239 0.00155 0.00000 0.00000 -0.00138 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1679 -0.1151 0.1517 0.8190 1.0000 0.0437 1.0000 -0.8383 :ANG039: ANGLE WITH OLD X-AXIS = 11.5 :ETA039: ASYMM. ETA = 0.23515 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24810E+00 :EFG040: EFG = -0.00324 *10**21 V / m**2 V20 TOT/SRF= -0.00018 -0.00001 V22 TOT/SRF= 0.00130 0.00002 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= -0.00053 -0.00001 V21M TOT/SRF= -0.00237 -0.00004 0.00140 -0.00053 -0.00053 0.00150 0.00000 0.00000 -0.00053 -0.00119 -0.00237 0.00000 -0.00324 0.00000 -0.00053 -0.00237 -0.00021 0.00000 0.00000 0.00175 MAIN DIRECTIONS OF THE EFG 1.0000 0.2066 -0.4092 -0.3383 1.0000 -0.7340 0.1609 0.8185 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 24.6 :ETA040: ASYMM. ETA = 0.07675 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24722E+00 :EFG041: EFG = -0.00288 *10**21 V / m**2 V20 TOT/SRF= 0.00167 -0.00051 V22 TOT/SRF= -0.00191 0.00088 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00288 0.00000 0.00000 -0.00288 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 0.00094 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 0.00193 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG041: ANGLE WITH OLD X-AXIS = 0.0 :ETA041: ASYMM. ETA = 0.34279 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24883E+00 :EFG042: EFG = 0.00124 *10**21 V / m**2 V20 TOT/SRF= -0.00012 0.00050 V22 TOT/SRF= 0.00117 -0.00086 V22M TOT/SRF= -0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00124 -0.00001 0.00000 0.00124 0.00000 0.00000 -0.00001 -0.00111 0.00000 0.00000 -0.00111 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0024 0.0000 -0.0024 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG042: ANGLE WITH OLD X-AXIS = 0.1 :ETA042: ASYMM. ETA = 0.78601 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24800E+00 :EFG043: EFG = -0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00085 0.00000 V22 TOT/SRF= -0.00100 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 0.00098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG043: ANGLE WITH OLD X-AXIS = 0.0 :ETA043: ASYMM. ETA = 0.31214 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24805E+00 :EFG044: EFG = -0.00108 *10**21 V / m**2 V20 TOT/SRF= 0.00026 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 -0.00108 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG044: ANGLE WITH OLD X-AXIS = 0.0 :ETA044: ASYMM. ETA = 0.44973 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24800E+00 :EFG045: EFG = 0.00149 *10**21 V / m**2 V20 TOT/SRF= 0.00129 0.00001 V22 TOT/SRF= -0.00074 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG045: ANGLE WITH OLD X-AXIS = 0.0 :ETA045: ASYMM. ETA = 0.99518 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24805E+00 :EFG046: EFG = 0.00078 *10**21 V / m**2 V20 TOT/SRF= -0.00008 -0.00002 V22 TOT/SRF= 0.00073 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG046: ANGLE WITH OLD X-AXIS = 0.0 :ETA046: ASYMM. ETA = 0.75137 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24800E+00 :EFG047: EFG = -0.00113 *10**21 V / m**2 V20 TOT/SRF= 0.00091 0.00000 V22 TOT/SRF= -0.00060 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 0.00106 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG047: ANGLE WITH OLD X-AXIS = 0.0 :ETA047: ASYMM. ETA = 0.86806 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24805E+00 :EFG048: EFG = -0.00072 *10**21 V / m**2 V20 TOT/SRF= 0.00022 -0.00001 V22 TOT/SRF= 0.00060 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00047 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 -0.00072 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG048: ANGLE WITH OLD X-AXIS = 0.0 :ETA048: ASYMM. ETA = 0.29106 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24803E+00 :EFG049: EFG = -0.01445 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= -0.01414 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 -0.01414 0.00000 -0.01445 0.00000 0.00000 -0.01414 -0.00038 0.00000 0.00000 0.01383 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 0.9948 1.0000 0.0000 1.0000 -0.9948 0.0000 0.0000 0.0000 1.0000 :ANG049: ANGLE WITH OLD X-AXIS = 45.2 :ETA049: ASYMM. ETA = 0.91447 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24803E+00 :EFG050: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00377 0.00000 -0.00408 0.00000 0.00000 0.00377 -0.00035 0.00000 0.00000 0.00346 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG -0.9915 1.0000 0.0000 1.0000 0.9915 0.0000 0.0000 0.0000 1.0000 :ANG050: ANGLE WITH OLD X-AXIS = 134.8 :ETA050: ASYMM. ETA = 0.69169 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24803E+00 :EFG051: EFG = -0.01452 *10**21 V / m**2 V20 TOT/SRF= 0.00053 0.00000 V22 TOT/SRF= 0.00007 0.00000 V22M TOT/SRF= 0.01421 0.00041 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.01421 0.00000 -0.01452 0.00000 0.00000 0.01421 -0.00038 0.00000 0.00000 0.01391 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG -0.9948 1.0000 0.0000 1.0000 0.9948 0.0000 0.0000 0.0000 1.0000 :ANG051: ANGLE WITH OLD X-AXIS = 134.9 :ETA051: ASYMM. ETA = 0.91508 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24803E+00 :EFG052: EFG = -0.00408 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00377 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00377 0.00000 -0.00408 0.00000 0.00000 -0.00377 -0.00035 0.00000 0.00000 0.00345 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 0.9915 1.0000 0.0000 1.0000 -0.9915 0.0000 0.0000 0.0000 1.0000 :ANG052: ANGLE WITH OLD X-AXIS = 45.2 :ETA052: ASYMM. ETA = 0.69158 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24803E+00 :EFG053: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00014 0.00000 -0.00046 0.00000 0.00000 0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG -0.9600 1.0000 0.0000 1.0000 0.9600 0.0000 0.0000 0.0000 1.0000 :ANG053: ANGLE WITH OLD X-AXIS = 133.8 :ETA053: ASYMM. ETA = 0.41505 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24803E+00 :EFG054: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 -0.00006 0.00000 -0.00039 0.00000 0.00000 -0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9859 0.0000 0.9859 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG054: ANGLE WITH OLD X-AXIS = 44.6 :ETA054: ASYMM. ETA = 0.19672 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24803E+00 :EFG055: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= -0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 -0.00014 0.00000 -0.00046 0.00000 0.00000 -0.00014 -0.00033 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 0.9601 1.0000 0.0000 1.0000 -0.9601 0.0000 0.0000 0.0000 1.0000 :ANG055: ANGLE WITH OLD X-AXIS = 46.2 :ETA055: ASYMM. ETA = 0.41567 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24803E+00 :EFG056: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00006 0.00000 -0.00039 0.00000 0.00000 0.00006 -0.00033 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 0.9857 0.0000 -0.9857 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG056: ANGLE WITH OLD X-AXIS = 44.6 :ETA056: ASYMM. ETA = 0.19663 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24803E+00 :EFG057: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.01416 -0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 -0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 -0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG -0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 0.9711 0.0000 :ANG057: ANGLE WITH OLD X-AXIS = 134.2 :ETA057: ASYMM. ETA = 0.94943 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24803E+00 :EFG058: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00377 0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG 0.8858 1.0000 0.0000 0.0001 -0.0002 1.0000 1.0000 -0.8858 -0.0001 :ANG058: ANGLE WITH OLD X-AXIS = 48.5 :ETA058: ASYMM. ETA = 0.82311 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24803E+00 :EFG059: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 -0.1369 0.0043 :ANG059: ANGLE WITH OLD X-AXIS = 82.2 :ETA059: ASYMM. ETA = 0.01449 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24803E+00 :EFG060: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 -0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 -0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0653 0.0054 -0.0054 0.0000 1.0000 0.0653 1.0000 0.0004 :ANG060: ANGLE WITH OLD X-AXIS = 3.8 :ETA060: ASYMM. ETA = 0.01211 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24803E+00 :EFG061: EFG = 0.01435 *10**21 V / m**2 V20 TOT/SRF= 0.00052 0.00000 V22 TOT/SRF= 0.00006 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.01416 0.00042 V21M TOT/SRF= 0.00000 0.00000 -0.00023 0.00000 0.01416 0.01435 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.01399 0.00000 0.01416 0.00000 0.00060 0.00000 0.00000 -0.00036 MAIN DIRECTIONS OF THE EFG 0.9711 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 -0.9711 0.0000 :ANG061: ANGLE WITH OLD X-AXIS = 45.8 :ETA061: ASYMM. ETA = 0.94943 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24803E+00 :EFG062: EFG = 0.00397 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00377 -0.00006 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00000 -0.00377 0.00397 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00362 0.00000 -0.00377 0.00000 0.00063 0.00000 0.00000 -0.00035 MAIN DIRECTIONS OF THE EFG -0.8858 1.0000 0.0000 -0.0001 -0.0002 1.0000 1.0000 0.8858 0.0001 :ANG062: ANGLE WITH OLD X-AXIS = 131.5 :ETA062: ASYMM. ETA = 0.82311 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24803E+00 :EFG063: EFG = 0.00067 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00014 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00032 0.00000 -0.00014 0.00067 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00034 0.00000 -0.00014 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG -0.1369 1.0000 -0.0308 0.0000 0.0314 1.0000 1.0000 0.1369 -0.0043 :ANG063: ANGLE WITH OLD X-AXIS = 97.8 :ETA063: ASYMM. ETA = 0.01449 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24803E+00 :EFG064: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00006 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00006 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00066 0.00000 0.00006 0.00000 0.00065 0.00000 0.00000 -0.00033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0653 0.0054 -0.0054 0.0000 1.0000 -0.0653 1.0000 -0.0004 :ANG064: ANGLE WITH OLD X-AXIS = 3.8 :ETA064: ASYMM. ETA = 0.01211 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.598 1.598 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.406 1.406 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.029 0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.029 0.000 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.046 0.036 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.060 -0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.060 0.053 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.180 -0.178 0.028 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.181 -0.178 0.030 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.180 -0.178 0.028 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.147 0.144 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.181 -0.178 0.030 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.146 0.144 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.704 0.097 0.029 0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.700 0.098 0.029 -0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.030 -0.002 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.030 -0.001 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.704 0.097 0.029 -0.697 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.700 0.098 0.029 0.692 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.030 -0.002 0.029 0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.030 -0.001 0.029 -0.009 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.732 0.097 0.725 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.671 0.098 -0.664 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.675 0.096 -0.668 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.727 0.097 0.721 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.020 -0.002 0.019 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.037 -0.001 0.037 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.038 -0.002 0.038 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.020 -0.001 0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 0.190 0.025 0.125 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.211 0.026 -0.156 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.212 0.025 -0.157 0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.189 0.026 0.124 -0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.190 0.025 0.125 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.211 0.026 -0.156 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.212 0.025 -0.157 -0.141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.189 0.026 0.124 0.140 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 1.884 1.884 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 1.881 1.881 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.023 -0.016 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.022 -0.015 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.016 -0.001 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.896 -0.896 -0.020 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.305 0.305 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.897 -0.897 -0.012 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.068 -0.066 -0.015 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.897 -0.896 -0.016 -0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.074 0.072 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.897 -0.896 -0.016 0.004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.305 0.305 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.068 -0.066 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.074 0.072 -0.016 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986556E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986233E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986245E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986244E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986245E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986244E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986245E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986244E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986243E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986245E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986243E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986244E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1986243E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986245E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986243E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986282E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1985371E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986187E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986301E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986282E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1985371E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986187E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986301E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1986228E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1985430E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986165E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1985490E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1986193E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986295E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986193E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986295E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9211479E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9213998E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9211475E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214005E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9214005E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9211479E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9213998E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9211475E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214005E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9214005E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9279319E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153840E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9153840E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212726E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212760E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212726E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212726E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212756E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212610E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212610E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212550E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212550E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9212861E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9212741E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212856E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9212741E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9212582E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212580E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9212580E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212582E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212580E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9212580E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212857E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9212857E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9212741E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212581E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9212581E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212580E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9212580E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212857E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212857E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212740E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9212740E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212581E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212581E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212580E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9212580E-04 :DEN : DENSITY INTEGRAL = -17782.19947492 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 :EIG00011: -3.7371422 -3.7371418 -3.7371369 -3.7371364 -3.7371357 :EIG00016: -3.7371338 -3.7371317 -3.7371309 -3.7371289 -3.7371287 :EIG00021: -3.7371272 -3.7371271 -3.7371201 -3.7371196 -3.7371039 :EIG00026: -3.7371006 -3.7371001 -3.7370942 -3.7369711 -3.7369633 :EIG00031: -3.7369628 -3.7369554 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0.9274692 0.9396275 :EIG00426: 0.9396394 0.9396506 0.9530221 0.9530630 0.9531078 :EIG00431: 0.9582221 1.0124866 1.0198867 1.0199158 1.0199321 :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 :EIG00466: 1.0701420 1.0701599 1.0701621 1.0803983 1.0804709 :EIG00471: 1.0805401 1.0931006 1.0931031 1.0931091 1.0951185 :EIG00476: 1.0999072 1.0999099 1.0999130 1.1062906 1.1062967 :EIG00481: 1.1063024 1.1287276 1.1287492 1.1287689 1.1318573 :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 :EIG00516: 1.2182400 1.2182515 1.2185931 1.2186038 1.2186180 :EIG00521: 1.2397407 1.2397770 1.2398109 1.2454130 1.2454408 :EIG00526: 1.2454696 1.2484263 1.2484491 1.2484700 1.2614940 :EIG00531: 1.2615096 1.2615480 1.2615491 1.2615930 1.2616082 :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376477 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 :EIG00566: 1.3436207 1.3436274 1.3513689 1.3514023 1.3514414 :EIG00571: 1.3559552 1.3559899 1.3560276 1.3747905 1.3748165 :EIG00576: 1.3748434 1.4031669 1.4031708 1.4032000 1.4032019 :EIG00581: 1.4032271 1.4032385 1.4033972 1.4034431 1.4034941 :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 :EIG00616: 1.4963844 1.4963984 1.4964060 1.5147519 1.5147718 :EIG00621: 1.5147974 1.5179064 1.5179325 1.5179510 1.5184173 :EIG00626: 1.5184424 1.5184496 1.5365714 1.5365771 1.5366201 :EIG00631: 1.5366258 1.5366738 1.5366821 1.5596839 1.5597097 :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 :EIG00666: 1.6484367 1.6484641 1.6502069 1.6502104 1.6502186 :EIG00671: 1.6703411 1.6703511 1.6703593 1.6726171 1.6726724 :EIG00676: 1.6726907 1.6727002 1.6727137 1.6727664 1.6894605 :EIG00681: 1.6998756 1.6998969 1.7093100 1.7093283 1.7093740 :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 :EIG00716: 1.8154775 1.8154912 1.8155114 1.8161040 1.8161476 :EIG00721: 1.8161836 1.8229705 1.8229991 1.8230234 1.8245379 :EIG00726: 1.8246468 1.8247525 1.8287494 1.8287700 1.8287926 :EIG00731: 1.8288100 1.8288206 1.8288436 1.8385566 1.8385697 :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 :EIG00766: 1.9244052 1.9244162 1.9244211 1.9323588 1.9323875 :EIG00771: 1.9324050 1.9341708 1.9341870 1.9355141 1.9355929 :EIG00776: 1.9356069 1.9356175 1.9356315 1.9357070 1.9548808 :EIG00781: 1.9549032 1.9549486 1.9549500 1.9549978 1.9550199 :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 :EIG00816: 2.0735491 2.0735710 2.0778366 2.0778443 2.0778555 :EIG00821: 2.0797683 2.0798229 2.0798658 2.0812044 2.0812446 :EIG00826: 2.0812859 2.0910643 2.0910779 2.0911242 2.0911319 :EIG00831: 2.0911782 2.0911935 2.1074457 2.1074579 2.1074742 :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 :EIG00866: 2.1817554 2.1817812 2.1919942 2.1920055 2.1920226 :EIG00871: 2.1920272 2.1920429 2.1920552 2.2029699 2.2029952 :EIG00876: 2.2030305 2.2053693 2.2054318 2.2054895 2.2203274 :EIG00881: 2.2203372 2.2203446 2.2334998 2.2335035 2.2335049 :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 :EIG00916: 2.3001176 2.3001679 2.3001722 2.3001734 2.3001795 :EIG00921: 2.3002413 2.3094622 2.3094724 2.3094850 2.3274057 :EIG00926: 2.3274816 2.3275567 2.3439081 2.3439979 2.3440880 :EIG00931: 2.3707874 2.3707933 2.3707999 2.3756440 2.3756799 :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 :EIG00966: 2.4238277 2.4312168 2.4313075 2.4313224 2.4313342 :EIG00971: 2.4313496 2.4314475 2.4375710 2.4376661 2.4376784 :EIG00976: 2.4376816 2.4376898 2.4377822 2.4382988 2.4383443 :EIG00981: 2.4383953 2.4694056 2.4694312 2.4694900 2.4694938 :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154550 -0.154550 2.00000000 :BAN00247: 247 -0.154520 -0.154520 2.00000000 :BAN00248: 248 -0.154491 -0.154491 2.00000000 :BAN00249: 249 -0.153861 -0.153861 2.00000000 :BAN00250: 250 -0.153800 -0.153800 2.00000000 :BAN00251: 251 -0.153736 -0.153736 2.00000000 :BAN00252: 252 -0.151693 -0.151693 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151633 -0.151633 2.00000000 :BAN00255: 255 -0.143226 -0.143226 2.00000000 :BAN00256: 256 -0.143225 -0.143225 2.00000000 :BAN00257: 257 0.263327 0.263327 0.00000000 :BAN00258: 258 0.335853 0.335853 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335921 0.335921 0.00000000 :BAN00261: 261 0.381414 0.381414 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00058 -0.00003 0.00015 0.00042 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00009 0.00000 -0.00010 0.00018 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ004: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00009 0.00000 -0.00009 0.00017 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ006: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ014: -0.00009 0.00002 -0.00009 0.00018 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ016: -0.00009 -0.00002 -0.00009 0.00018 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ018: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00035 0.00000 0.00022 0.00013 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ020: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00100 0.00000 -0.00052 0.00152 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00082 0.00000 0.00033 -0.00115 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00035 0.00000 0.00022 0.00013 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00016 0.00000 -0.00040 0.00023 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00100 0.00022 0.00125 -0.00025 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ026: 0.00082 0.00021 -0.00142 0.00061 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00100 -0.00021 0.00125 -0.00025 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ028: 0.00082 -0.00021 -0.00142 0.00061 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ030: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00035 0.00000 -0.00014 0.00049 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ032: 0.00016 0.00000 -0.00004 -0.00013 2.500 :POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00209 0.00052 0.00055 0.00154 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00209 0.00052 0.00055 0.00154 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: 0.00137 0.00052 -0.00118 -0.00019 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00209 -0.00052 0.00055 0.00154 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: 0.00137 -0.00052 -0.00118 -0.00019 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00424 0.00000 0.00162 0.00262 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R :VZZ042: 0.00257 -0.00001 -0.00178 -0.00080 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00147 0.00000 0.00049 0.00098 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: 0.00076 0.00000 -0.00106 0.00030 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00147 0.00000 -0.00001 0.00148 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: 0.00076 0.00000 -0.00068 -0.00008 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00112 0.00000 0.00007 0.00105 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: 0.00045 0.00000 -0.00072 0.00027 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00024 -0.01367 -0.00038 0.00062 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: -0.00028 0.00370 -0.00035 0.00063 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00024 0.01374 -0.00038 0.00062 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: -0.00028 -0.00370 -0.00035 0.00063 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00032 0.00013 -0.00033 0.00066 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: -0.00033 -0.00006 -0.00033 0.00066 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00032 -0.00013 -0.00033 0.00066 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: -0.00033 0.00006 -0.00033 0.00066 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00024 0.00000 -0.00037 0.00060 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: -0.00028 0.00000 -0.00035 0.00064 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00032 0.00000 -0.00033 0.00065 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: -0.00033 0.00000 -0.00033 0.00066 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.210595470 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA001: 1.ATOM 6.592 -6.592 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA002: 2.ATOM 0.811 -0.811 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA003: 3.ATOM 0.020 -0.006 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA004: 4.ATOM 0.025 -0.017 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA005: 5.ATOM 0.020 -0.006 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA006: 6.ATOM 0.025 -0.017 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA007: 7.ATOM 0.034 0.027 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA008: 8.ATOM 0.033 -0.027 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA009: 9.ATOM 0.089 0.087 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA010: 10.ATOM 0.078 -0.076 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA011: 11.ATOM 0.089 0.087 -0.020 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA012: 12.ATOM 0.078 -0.076 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA013: 13.ATOM 0.089 0.087 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA014: 14.ATOM 0.078 -0.076 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA015: 15.ATOM 0.089 0.087 -0.020 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA016: 16.ATOM 0.078 -0.076 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA017: 17.ATOM 0.367 -0.029 -0.019 -0.365 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA018: 18.ATOM 0.365 -0.030 -0.019 0.363 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA019: 19.ATOM 0.020 0.001 -0.019 0.006 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA020: 20.ATOM 0.020 0.001 -0.019 -0.005 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA021: 21.ATOM 0.367 -0.029 -0.019 0.365 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA022: 22.ATOM 0.365 -0.030 -0.019 -0.363 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA023: 23.ATOM 0.020 0.001 -0.019 -0.006 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA024: 24.ATOM 0.020 0.001 -0.019 0.005 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA025: 25.ATOM 0.386 -0.029 -0.385 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA026: 26.ATOM 0.345 -0.030 0.344 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA027: 27.ATOM 0.347 -0.029 0.346 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA028: 28.ATOM 0.383 -0.030 -0.382 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA029: 29.ATOM 0.014 0.001 -0.014 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA030: 30.ATOM 0.025 0.001 -0.025 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA031: 31.ATOM 0.025 0.001 -0.025 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA032: 32.ATOM 0.014 0.001 -0.014 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA033: 33.ATOM 0.010 0.002 0.008 0.006 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA034: 34.ATOM 0.007 0.002 -0.003 -0.006 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA035: 35.ATOM 0.007 0.002 -0.003 0.006 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA036: 36.ATOM 0.010 0.002 0.008 -0.006 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA037: 37.ATOM 0.010 0.002 0.008 -0.006 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA038: 38.ATOM 0.007 0.002 -0.003 0.006 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA039: 39.ATOM 0.007 0.002 -0.003 -0.006 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA040: 40.ATOM 0.010 0.002 0.008 0.006 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA041: 41.ATOM 0.647 0.647 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA042: 42.ATOM 0.619 0.619 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA043: 43.ATOM 0.003 0.001 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA044: 44.ATOM 0.003 0.001 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA045: 45.ATOM 0.003 0.001 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA046: 46.ATOM 0.003 0.001 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA047: 47.ATOM 0.003 0.001 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA048: 48.ATOM 0.003 0.001 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA049: 49.ATOM 0.081 -0.081 0.001 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA050: 50.ATOM 0.006 0.006 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA051: 51.ATOM 0.081 -0.081 0.004 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA052: 52.ATOM 0.006 0.006 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA053: 53.ATOM 0.003 -0.002 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA054: 54.ATOM 0.003 0.001 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA055: 55.ATOM 0.003 -0.002 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA056: 56.ATOM 0.003 0.001 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA057: 57.ATOM 0.081 -0.081 0.003 -0.001 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA058: 58.ATOM 0.006 0.006 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA059: 59.ATOM 0.003 -0.002 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA060: 60.ATOM 0.003 0.001 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA061: 61.ATOM 0.081 -0.081 0.003 0.001 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA062: 62.ATOM 0.006 0.006 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA063: 63.ATOM 0.003 -0.002 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA064: 64.ATOM 0.003 0.001 0.003 0.000 :FSU001: 1.ATOM 5.280 5.280 0.003 0.000 :FSU002: 2.ATOM 0.054 -0.054 0.003 0.000 :FSU003: 3.ATOM 0.006 0.005 0.003 0.000 :FSU004: 4.ATOM 0.006 -0.005 0.003 0.000 :FSU005: 5.ATOM 0.006 0.005 0.003 0.000 :FSU006: 6.ATOM 0.006 -0.005 0.003 0.000 :FSU007: 7.ATOM 0.005 0.005 0.003 0.000 :FSU008: 8.ATOM 0.005 -0.005 0.003 0.000 :FSU009: 9.ATOM 0.020 0.020 0.003 0.000 :FSU010: 10.ATOM 0.012 -0.012 0.003 0.000 :FSU011: 11.ATOM 0.020 0.020 0.003 0.000 :FSU012: 12.ATOM 0.012 -0.012 0.003 0.000 :FSU013: 13.ATOM 0.020 0.020 0.003 0.000 :FSU014: 14.ATOM 0.012 -0.012 0.003 0.000 :FSU015: 15.ATOM 0.020 0.020 0.003 0.000 :FSU016: 16.ATOM 0.012 -0.012 0.003 0.000 :FSU017: 17.ATOM 0.063 -0.026 0.003 -0.057 :FSU018: 18.ATOM 0.063 -0.026 0.003 0.057 :FSU019: 19.ATOM 0.003 0.000 0.003 0.000 :FSU020: 20.ATOM 0.003 0.000 0.003 0.000 :FSU021: 21.ATOM 0.063 -0.026 0.003 0.057 :FSU022: 22.ATOM 0.063 -0.026 0.003 -0.057 :FSU023: 23.ATOM 0.003 0.000 0.003 0.000 :FSU024: 24.ATOM 0.003 0.000 0.003 0.000 :FSU025: 25.ATOM 0.061 -0.026 -0.054 0.000 :FSU026: 26.ATOM 0.065 -0.026 0.059 0.000 :FSU027: 27.ATOM 0.065 -0.026 0.060 0.000 :FSU028: 28.ATOM 0.060 -0.026 -0.054 0.000 :FSU029: 29.ATOM 0.003 0.000 0.003 0.000 :FSU030: 30.ATOM 0.003 0.000 0.003 0.000 :FSU031: 31.ATOM 0.003 0.000 0.003 0.000 :FSU032: 32.ATOM 0.003 0.000 0.003 0.000 :FSU033: 33.ATOM 0.019 -0.003 -0.015 -0.012 :FSU034: 34.ATOM 0.015 -0.003 0.009 0.012 :FSU035: 35.ATOM 0.015 -0.003 0.009 -0.012 :FSU036: 36.ATOM 0.019 -0.003 -0.015 0.012 :FSU037: 37.ATOM 0.019 -0.003 -0.015 0.012 :FSU038: 38.ATOM 0.015 -0.003 0.009 -0.012 :FSU039: 39.ATOM 0.015 -0.003 0.009 0.012 :FSU040: 40.ATOM 0.019 -0.003 -0.015 -0.012 :FSU041: 41.ATOM 0.838 -0.838 -0.003 0.000 :FSU042: 42.ATOM 0.805 -0.805 -0.003 0.000 :FSU043: 43.ATOM 0.003 0.000 -0.003 0.000 :FSU044: 44.ATOM 0.003 0.000 -0.003 0.000 :FSU045: 45.ATOM 0.003 0.000 -0.003 0.000 :FSU046: 46.ATOM 0.003 0.000 -0.003 0.000 :FSU047: 47.ATOM 0.003 0.000 -0.003 0.000 :FSU048: 48.ATOM 0.003 0.000 -0.003 0.000 :FSU049: 49.ATOM 0.130 0.130 -0.001 0.000 :FSU050: 50.ATOM 0.019 -0.019 -0.003 0.000 :FSU051: 51.ATOM 0.130 0.130 -0.005 0.000 :FSU052: 52.ATOM 0.019 -0.019 -0.003 0.000 :FSU053: 53.ATOM 0.005 0.005 -0.003 0.000 :FSU054: 54.ATOM 0.005 -0.004 -0.003 0.000 :FSU055: 55.ATOM 0.005 0.005 -0.003 0.000 :FSU056: 56.ATOM 0.005 -0.004 -0.003 0.000 :FSU057: 57.ATOM 0.130 0.130 -0.003 0.002 :FSU058: 58.ATOM 0.019 -0.019 -0.003 0.000 :FSU059: 59.ATOM 0.005 0.005 -0.003 0.000 :FSU060: 60.ATOM 0.005 -0.004 -0.003 0.000 :FSU061: 61.ATOM 0.130 0.130 -0.003 -0.002 :FSU062: 62.ATOM 0.019 -0.019 -0.003 0.000 :FSU063: 63.ATOM 0.005 0.005 -0.003 0.000 :FSU064: 64.ATOM 0.005 -0.004 -0.003 0.000 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.065 -1.065 -0.003 0.000 :1S 001: 1S -75.535215524 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.417 -0.417 -0.003 0.000 :1S 002: 1S -75.535217550 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.003 -0.001 -0.003 0.000 :1S 003: 1S -75.535216866 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.010 -0.010 -0.003 0.000 :1S 004: 1S -75.535217184 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.003 -0.001 -0.003 0.000 :1S 005: 1S -75.535216861 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.010 -0.010 -0.003 0.000 :1S 006: 1S -75.535217183 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.015 0.015 -0.003 0.000 :1S 007: 1S -75.535217023 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.015 -0.015 -0.003 0.000 :1S 008: 1S -75.535217328 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.048 0.048 -0.003 0.000 :1S 009: 1S -75.535216895 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.040 -0.040 -0.003 0.000 :1S 010: 1S -75.535217301 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.048 0.048 -0.003 0.000 :1S 011: 1S -75.535216894 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.040 -0.040 -0.003 0.000 :1S 012: 1S -75.535217301 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.048 0.048 -0.003 0.000 :1S 013: 1S -75.535216895 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.040 -0.040 -0.003 0.000 :1S 014: 1S -75.535217301 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.048 0.048 -0.003 0.000 :1S 015: 1S -75.535216894 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.040 -0.040 -0.003 0.000 :1S 016: 1S -75.535217301 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.195 -0.021 -0.003 -0.194 :1S 017: 1S -75.535336272 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.194 -0.021 -0.003 0.193 :1S 018: 1S -75.534999343 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.004 0.000 -0.003 0.003 :1S 019: 1S -75.535243482 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.004 0.000 -0.003 -0.003 :1S 020: 1S -75.535190980 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.195 -0.021 -0.003 0.194 :1S 021: 1S -75.535336272 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.194 -0.021 -0.003 -0.193 :1S 022: 1S -75.534999343 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.004 0.000 -0.003 -0.003 :1S 023: 1S -75.535243482 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.004 0.000 -0.003 0.003 :1S 024: 1S -75.535190980 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.198 -0.021 -0.197 0.000 :1S 025: 1S -75.535336286 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.191 -0.021 0.190 0.000 :1S 026: 1S -75.534999334 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.192 -0.020 0.191 0.000 :1S 027: 1S -75.535336257 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.197 -0.021 -0.196 0.000 :1S 028: 1S -75.534999357 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.001 0.000 -0.001 0.000 :1S 029: 1S -75.535243484 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.006 0.000 -0.006 0.000 :1S 030: 1S -75.535190977 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.006 0.000 -0.006 0.000 :1S 031: 1S -75.535243480 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.001 0.000 -0.001 0.000 :1S 032: 1S -75.535190981 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 0.201 -0.027 -0.128 -0.153 :1S 033: 1S -201.646144543 Ry :2S 033: 2S -18.028714541 Ry :2PP033: 2P* -13.622333949 Ry :2P 033: 2P -13.497663869 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.233 -0.028 0.176 0.151 :1S 034: 1S -201.646007016 Ry :2S 034: 2S -18.028575298 Ry :2PP034: 2P* -13.622194883 Ry :2P 034: 2P -13.497524793 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.236 -0.027 0.178 -0.153 :1S 035: 1S -201.646144529 Ry :2S 035: 2S -18.028714526 Ry :2PP035: 2P* -13.622333934 Ry :2P 035: 2P -13.497663855 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.198 -0.028 -0.126 0.151 :1S 036: 1S -201.646007030 Ry :2S 036: 2S -18.028575312 Ry :2PP036: 2P* -13.622194897 Ry :2P 036: 2P -13.497524807 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.201 -0.027 -0.128 0.153 :1S 037: 1S -201.646144543 Ry :2S 037: 2S -18.028714541 Ry :2PP037: 2P* -13.622333949 Ry :2P 037: 2P -13.497663869 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.233 -0.028 0.176 -0.151 :1S 038: 1S -201.646007016 Ry :2S 038: 2S -18.028575298 Ry :2PP038: 2P* -13.622194883 Ry :2P 038: 2P -13.497524793 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.236 -0.027 0.178 0.153 :1S 039: 1S -201.646144529 Ry :2S 039: 2S -18.028714526 Ry :2PP039: 2P* -13.622333934 Ry :2P 039: 2P -13.497663855 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.198 -0.028 -0.126 -0.151 :1S 040: 1S -201.646007030 Ry :2S 040: 2S -18.028575312 Ry :2PP040: 2P* -13.622194897 Ry :2P 040: 2P -13.497524807 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 1.490 -1.490 0.025 0.000 :1S 041: 1S -201.646613225 Ry :2S 041: 2S -18.029214693 Ry :2PP041: 2P* -13.622830689 Ry :2P 041: 2P -13.498160809 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 1.510 -1.510 0.025 0.000 :1S 042: 1S -201.645539217 Ry :2S 042: 2S -18.028076807 Ry :2PP042: 2P* -13.621699721 Ry :2P 042: 2P -13.497029437 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.030 0.018 0.025 0.000 :1S 043: 1S -201.646097993 Ry :2S 043: 2S -18.028667465 Ry :2PP043: 2P* -13.622286927 Ry :2P 043: 2P -13.497616845 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.030 0.016 0.025 0.000 :1S 044: 1S -201.646053255 Ry :2S 044: 2S -18.028622060 Ry :2PP044: 2P* -13.622241591 Ry :2P 044: 2P -13.497571504 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.030 0.018 0.025 0.000 :1S 045: 1S -201.646097992 Ry :2S 045: 2S -18.028667464 Ry :2PP045: 2P* -13.622286926 Ry :2P 045: 2P -13.497616843 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.030 0.016 0.025 0.000 :1S 046: 1S -201.646053251 Ry :2S 046: 2S -18.028622056 Ry :2PP046: 2P* -13.622241587 Ry :2P 046: 2P -13.497571500 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.025 0.001 0.025 0.000 :1S 047: 1S -201.646100521 Ry :2S 047: 2S -18.028669963 Ry :2PP047: 2P* -13.622289427 Ry :2P 047: 2P -13.497619345 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.025 0.001 0.025 0.000 :1S 048: 1S -201.646050567 Ry :2S 048: 2S -18.028619456 Ry :2PP048: 2P* -13.622238979 Ry :2P 048: 2P -13.497568893 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.919 0.919 0.028 0.000 :1S 049: 1S -201.646074932 Ry :2S 049: 2S -18.028644005 Ry :2PP049: 2P* -13.622263508 Ry :2P 049: 2P -13.497593423 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.332 -0.331 0.024 0.000 :1S 050: 1S -201.646075922 Ry :2S 050: 2S -18.028645063 Ry :2PP050: 2P* -13.622264559 Ry :2P 050: 2P -13.497594475 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.921 0.921 0.022 0.000 :1S 051: 1S -201.646074936 Ry :2S 051: 2S -18.028644008 Ry :2PP051: 2P* -13.622263512 Ry :2P 051: 2P -13.497593427 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.332 -0.331 0.025 0.000 :1S 052: 1S -201.646075920 Ry :2S 052: 2S -18.028645061 Ry :2PP052: 2P* -13.622264558 Ry :2P 052: 2P -13.497594473 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.076 0.071 0.025 0.000 :1S 053: 1S -201.646075325 Ry :2S 053: 2S -18.028644488 Ry :2PP053: 2P* -13.622263982 Ry :2P 053: 2P -13.497593897 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.082 -0.078 0.025 0.000 :1S 054: 1S -201.646075586 Ry :2S 054: 2S -18.028644752 Ry :2PP054: 2P* -13.622264245 Ry :2P 054: 2P -13.497594161 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.075 0.071 0.024 0.000 :1S 055: 1S -201.646075325 Ry :2S 055: 2S -18.028644488 Ry :2PP055: 2P* -13.622263982 Ry :2P 055: 2P -13.497593897 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.082 -0.078 0.025 0.000 :1S 056: 1S -201.646075586 Ry :2S 056: 2S -18.028644752 Ry :2PP056: 2P* -13.622264245 Ry :2P 056: 2P -13.497594161 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.920 0.920 0.025 0.003 :1S 057: 1S -201.646074920 Ry :2S 057: 2S -18.028643993 Ry :2PP057: 2P* -13.622263497 Ry :2P 057: 2P -13.497593412 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.332 -0.331 0.025 0.000 :1S 058: 1S -201.646075920 Ry :2S 058: 2S -18.028645062 Ry :2PP058: 2P* -13.622264558 Ry :2P 058: 2P -13.497594473 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.076 0.071 0.025 0.000 :1S 059: 1S -201.646075326 Ry :2S 059: 2S -18.028644490 Ry :2PP059: 2P* -13.622263983 Ry :2P 059: 2P -13.497593899 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.082 -0.078 0.025 0.000 :1S 060: 1S -201.646075586 Ry :2S 060: 2S -18.028644752 Ry :2PP060: 2P* -13.622264246 Ry :2P 060: 2P -13.497594161 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.920 0.920 0.025 -0.003 :1S 061: 1S -201.646074920 Ry :2S 061: 2S -18.028643993 Ry :2PP061: 2P* -13.622263497 Ry :2P 061: 2P -13.497593412 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.332 -0.331 0.025 0.000 :1S 062: 1S -201.646075920 Ry :2S 062: 2S -18.028645062 Ry :2PP062: 2P* -13.622264558 Ry :2P 062: 2P -13.497594473 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.076 0.071 0.025 0.000 :1S 063: 1S -201.646075326 Ry :2S 063: 2S -18.028644490 Ry :2PP063: 2P* -13.622263983 Ry :2P 063: 2P -13.497593899 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.082 -0.078 0.025 0.000 :1S 064: 1S -201.646075586 Ry :2S 064: 2S -18.028644752 Ry :2PP064: 2P* -13.622264246 Ry :2P 064: 2P -13.497594161 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044218 0.000000 823.018046 873.062264 :RTO002: 2 50.044198 0.000000 823.018048 873.062247 :RTO003: 3 50.044192 0.000000 823.018049 873.062241 :RTO004: 4 50.044196 0.000000 823.018048 873.062245 :RTO005: 5 50.044192 0.000000 823.018049 873.062241 :RTO006: 6 50.044196 0.000000 823.018048 873.062245 :RTO007: 7 50.044195 0.000000 823.018048 873.062243 :RTO008: 8 50.044196 0.000000 823.018048 873.062244 :RTO009: 9 50.044193 0.000000 823.018049 873.062241 :RTO010: 10 50.044197 0.000000 823.018048 873.062245 :RTO011: 11 50.044193 0.000000 823.018049 873.062241 :RTO012: 12 50.044197 0.000000 823.018048 873.062245 :RTO013: 13 50.044193 0.000000 823.018049 873.062241 :RTO014: 14 50.044197 0.000000 823.018048 873.062245 :RTO015: 15 50.044193 0.000000 823.018049 873.062241 :RTO016: 16 50.044197 0.000000 823.018048 873.062245 :RTO017: 17 50.045338 0.000000 823.017981 873.063319 :RTO018: 18 50.046774 0.000000 823.017898 873.064672 :RTO019: 19 50.044435 0.000000 823.018035 873.062470 :RTO020: 20 50.043956 0.000000 823.018062 873.062019 :RTO021: 21 50.045338 0.000000 823.017981 873.063319 :RTO022: 22 50.046774 0.000000 823.017898 873.064672 :RTO023: 23 50.044435 0.000000 823.018035 873.062470 :RTO024: 24 50.043956 0.000000 823.018062 873.062019 :RTO025: 25 50.045338 0.000000 823.017981 873.063319 :RTO026: 26 50.046774 0.000000 823.017898 873.064672 :RTO027: 27 50.045338 0.000000 823.017981 873.063319 :RTO028: 28 50.046774 0.000000 823.017898 873.064672 :RTO029: 29 50.044436 0.000000 823.018034 873.062470 :RTO030: 30 50.043956 0.000000 823.018062 873.062019 :RTO031: 31 50.044435 0.000000 823.018035 873.062470 :RTO032: 32 50.043956 0.000000 823.018062 873.062019 :RTO033: 33 25.473590 0.000000 3536.577559 3562.051149 :RTO034: 34 25.473582 0.000000 3536.577579 3562.051161 :RTO035: 35 25.473590 0.000000 3536.577559 3562.051149 :RTO036: 36 25.473582 0.000000 3536.577579 3562.051161 :RTO037: 37 25.473590 0.000000 3536.577559 3562.051149 :RTO038: 38 25.473582 0.000000 3536.577579 3562.051161 :RTO039: 39 25.473590 0.000000 3536.577559 3562.051149 :RTO040: 40 25.473582 0.000000 3536.577579 3562.051161 :RTO041: 41 25.472845 0.000000 3536.577214 3562.050058 :RTO042: 42 25.474319 0.000000 3536.577915 3562.052235 :RTO043: 43 25.473590 0.000000 3536.577565 3562.051155 :RTO044: 44 25.473582 0.000000 3536.577573 3562.051154 :RTO045: 45 25.473590 0.000000 3536.577565 3562.051155 :RTO046: 46 25.473582 0.000000 3536.577573 3562.051154 :RTO047: 47 25.473581 0.000000 3536.577566 3562.051147 :RTO048: 48 25.473589 0.000000 3536.577572 3562.051161 :RTO049: 49 25.473588 0.000000 3536.577570 3562.051157 :RTO050: 50 25.473586 0.000000 3536.577569 3562.051155 :RTO051: 51 25.473588 0.000000 3536.577570 3562.051157 :RTO052: 52 25.473586 0.000000 3536.577569 3562.051155 :RTO053: 53 25.473585 0.000000 3536.577569 3562.051154 :RTO054: 54 25.473585 0.000000 3536.577569 3562.051154 :RTO055: 55 25.473585 0.000000 3536.577569 3562.051154 :RTO056: 56 25.473585 0.000000 3536.577569 3562.051154 :RTO057: 57 25.473588 0.000000 3536.577570 3562.051157 :RTO058: 58 25.473586 0.000000 3536.577569 3562.051155 :RTO059: 59 25.473585 0.000000 3536.577569 3562.051154 :RTO060: 60 25.473585 0.000000 3536.577569 3562.051154 :RTO061: 61 25.473588 0.000000 3536.577570 3562.051157 :RTO062: 62 25.473586 0.000000 3536.577569 3562.051155 :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 42 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.443D-11 0.616D-11 0.842D-11 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 2.820E-10 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 7.700E-11 % :INFO : Dynamic rescale 2.495E+01 1.000E-01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Singular value 6.039E+00 Weight 1.000E+00 Projections 9.147E-11 5.527E-11 :INFO : Singular value 4.047E+00 Weight 1.000E+00 Projections 9.273E-11 8.389E-11 :INFO : Singular value 1.884E+00 Weight 1.000E+00 Projections 9.683E-11 -7.655E-11 :INFO : Singular value 1.406E+00 Weight 1.000E+00 Projections 6.678E-11 -1.883E-10 :INFO : Singular value 1.127E+00 Weight 1.000E+00 Projections -5.894E-11 -1.539E-11 :INFO : Singular value 2.196E-04 Weight 2.825E-01 Projections -7.534E-10 1.007E-09 :INFO : Singular value 1.526E-05 Weight 1.898E-03 Projections 6.376E-10 -3.444E-11 :INFO : Singular value 8.687E-07 Weight 6.161E-06 Projections -2.419E-10 2.278E-13 :INFO : Bounds 0.295D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 24.95 RED 0.502 PRED 0.676 NEXT 0.866 COND 7.55E-01 :DIRP : |BROYD|= 2.166E-10 |PRATT|= 2.879E-11 ANGLE= 32.0 DEGREES :DIRB : |BROYD|= 2.340E-10 |PRATT|= 5.202E-11 ANGLE= 47.1 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640882 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640883 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640882 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640883 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640883 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640882 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640882 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640882 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640882 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640882 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640882 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640882 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640882 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640882 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1641118 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640652 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640865 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640899 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1641118 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640652 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640865 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640899 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1641118 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640652 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1641117 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640653 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640865 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640899 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640865 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640899 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003170 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003192 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003170 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003192 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003170 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003192 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003170 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003192 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4007525 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.3998953 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003191 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003172 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003191 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003171 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003176 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003195 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4003172 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003181 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003172 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003181 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4003185 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003185 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003185 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003185 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4003172 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003181 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4003185 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003185 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003172 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003181 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003185 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36224643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.779052 -0.779000 0.009000 0.000000 total forces :FOR002: 2.ATOM 0.124403 0.124000 0.010000 0.000000 total forces :FOR003: 3.ATOM 0.010050 -0.001000 0.010000 0.000000 total forces :FOR004: 4.ATOM 0.010770 0.004000 0.010000 0.000000 total forces :FOR005: 5.ATOM 0.010198 -0.002000 0.010000 0.000000 total forces :FOR006: 6.ATOM 0.010770 0.004000 0.010000 0.000000 total forces :FOR007: 7.ATOM 0.011662 -0.006000 0.010000 0.000000 total forces :FOR008: 8.ATOM 0.011662 0.006000 0.010000 0.000000 total forces :FOR009: 9.ATOM 0.024718 -0.023000 0.009000 -0.001000 total forces :FOR010: 10.ATOM 0.018868 0.016000 0.010000 0.000000 total forces :FOR011: 11.ATOM 0.025100 -0.023000 0.010000 -0.001000 total forces :FOR012: 12.ATOM 0.018358 0.016000 0.009000 0.000000 total forces :FOR013: 13.ATOM 0.024718 -0.023000 0.009000 0.001000 total forces :FOR014: 14.ATOM 0.018868 0.016000 0.010000 0.000000 total forces :FOR015: 15.ATOM 0.025100 -0.023000 0.010000 0.001000 total forces :FOR016: 16.ATOM 0.018358 0.016000 0.009000 0.000000 total forces :FOR017: 17.ATOM 0.084273 0.021000 0.010000 0.081000 total forces :FOR018: 18.ATOM 0.082353 0.021000 0.010000 -0.079000 total forces :FOR019: 19.ATOM 0.010050 -0.001000 0.010000 0.000000 total forces :FOR020: 20.ATOM 0.010050 0.000000 0.010000 0.001000 total forces :FOR021: 21.ATOM 0.084273 0.021000 0.010000 -0.081000 total forces :FOR022: 22.ATOM 0.082353 0.021000 0.010000 0.079000 total forces :FOR023: 23.ATOM 0.010050 -0.001000 0.010000 0.000000 total forces :FOR024: 24.ATOM 0.010050 0.000000 0.010000 -0.001000 total forces :FOR025: 25.ATOM 0.091444 0.021000 0.089000 0.000000 total forces :FOR026: 26.ATOM 0.074041 0.021000 -0.071000 0.000000 total forces :FOR027: 27.ATOM 0.074041 0.021000 -0.071000 0.000000 total forces :FOR028: 28.ATOM 0.091220 0.020000 0.089000 0.000000 total forces :FOR029: 29.ATOM 0.007071 -0.001000 0.007000 0.000000 total forces :FOR030: 30.ATOM 0.009000 0.000000 0.009000 0.000000 total forces :FOR031: 31.ATOM 0.010050 -0.001000 0.010000 0.000000 total forces :FOR032: 32.ATOM 0.008000 0.000000 0.008000 0.000000 total forces :FOR033: 33.ATOM 0.020809 -0.003000 -0.010000 -0.018000 total forces :FOR034: 34.ATOM 0.031209 -0.003000 0.026000 0.017000 total forces :FOR035: 35.ATOM 0.032588 -0.003000 0.027000 -0.018000 total forces :FOR036: 36.ATOM 0.019468 -0.003000 -0.009000 0.017000 total forces :FOR037: 37.ATOM 0.020809 -0.003000 -0.010000 0.018000 total forces :FOR038: 38.ATOM 0.031209 -0.003000 0.026000 -0.017000 total forces :FOR039: 39.ATOM 0.032588 -0.003000 0.027000 0.018000 total forces :FOR040: 40.ATOM 0.019468 -0.003000 -0.009000 -0.017000 total forces :FOR041: 41.ATOM 0.203199 0.203000 0.009000 0.000000 total forces :FOR042: 42.ATOM 0.185219 0.185000 0.009000 0.000000 total forces :FOR043: 43.ATOM 0.009487 0.003000 0.009000 0.000000 total forces :FOR044: 44.ATOM 0.009220 0.002000 0.009000 0.000000 total forces :FOR045: 45.ATOM 0.009487 0.003000 0.009000 0.000000 total forces :FOR046: 46.ATOM 0.009220 0.002000 0.009000 0.000000 total forces :FOR047: 47.ATOM 0.009055 0.001000 0.009000 0.000000 total forces :FOR048: 48.ATOM 0.009055 0.001000 0.009000 0.000000 total forces :FOR049: 49.ATOM 0.072443 0.072000 0.008000 0.000000 total forces :FOR050: 50.ATOM 0.040025 -0.039000 0.009000 0.000000 total forces :FOR051: 51.ATOM 0.073553 0.073000 0.009000 0.000000 total forces :FOR052: 52.ATOM 0.040025 -0.039000 0.009000 0.000000 total forces :FOR053: 53.ATOM 0.012042 0.008000 0.009000 0.000000 total forces :FOR054: 54.ATOM 0.012728 -0.009000 0.009000 0.000000 total forces :FOR055: 55.ATOM 0.012042 0.008000 0.009000 0.000000 total forces :FOR056: 56.ATOM 0.012728 -0.009000 0.009000 0.000000 total forces :FOR057: 57.ATOM 0.073553 0.073000 0.009000 0.000000 total forces :FOR058: 58.ATOM 0.040025 -0.039000 0.009000 0.000000 total forces :FOR059: 59.ATOM 0.012042 0.008000 0.009000 0.000000 total forces :FOR060: 60.ATOM 0.012728 -0.009000 0.009000 0.000000 total forces :FOR061: 61.ATOM 0.073553 0.073000 0.009000 0.000000 total forces :FOR062: 62.ATOM 0.040025 -0.039000 0.009000 0.000000 total forces :FOR063: 63.ATOM 0.012042 0.008000 0.009000 0.000000 total forces :FOR064: 64.ATOM 0.012728 -0.009000 0.009000 0.000000 total forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.779000 0.009000 0.000000 total forces :FCA002: 2.ATOM 0.124000 0.010000 0.000000 total forces :FCA003: 3.ATOM -0.001000 0.010000 0.000000 total forces :FCA004: 4.ATOM 0.004000 0.010000 0.000000 total forces :FCA005: 5.ATOM -0.002000 0.010000 0.000000 total forces :FCA006: 6.ATOM 0.004000 0.010000 0.000000 total forces :FCA007: 7.ATOM -0.006000 0.010000 0.000000 total forces :FCA008: 8.ATOM 0.006000 0.010000 0.000000 total forces :FCA009: 9.ATOM -0.023000 0.009000 -0.001000 total forces :FCA010: 10.ATOM 0.016000 0.010000 0.000000 total forces :FCA011: 11.ATOM -0.023000 0.010000 -0.001000 total forces :FCA012: 12.ATOM 0.016000 0.009000 0.000000 total forces :FCA013: 13.ATOM -0.023000 0.009000 0.001000 total forces :FCA014: 14.ATOM 0.016000 0.010000 0.000000 total forces :FCA015: 15.ATOM -0.023000 0.010000 0.001000 total forces :FCA016: 16.ATOM 0.016000 0.009000 0.000000 total forces :FCA017: 17.ATOM 0.021000 0.010000 0.081000 total forces :FCA018: 18.ATOM 0.021000 0.010000 -0.079000 total forces :FCA019: 19.ATOM -0.001000 0.010000 0.000000 total forces :FCA020: 20.ATOM 0.000000 0.010000 0.001000 total forces :FCA021: 21.ATOM 0.021000 0.010000 -0.081000 total forces :FCA022: 22.ATOM 0.021000 0.010000 0.079000 total forces :FCA023: 23.ATOM -0.001000 0.010000 0.000000 total forces :FCA024: 24.ATOM 0.000000 0.010000 -0.001000 total forces :FCA025: 25.ATOM 0.021000 0.089000 0.000000 total forces :FCA026: 26.ATOM 0.021000 -0.071000 0.000000 total forces :FCA027: 27.ATOM 0.021000 -0.071000 0.000000 total forces :FCA028: 28.ATOM 0.020000 0.089000 0.000000 total forces :FCA029: 29.ATOM -0.001000 0.007000 0.000000 total forces :FCA030: 30.ATOM 0.000000 0.009000 0.000000 total forces :FCA031: 31.ATOM -0.001000 0.010000 0.000000 total forces :FCA032: 32.ATOM 0.000000 0.008000 0.000000 total forces :FCA033: 33.ATOM -0.003000 -0.010000 -0.018000 total forces :FCA034: 34.ATOM -0.003000 0.026000 0.017000 total forces :FCA035: 35.ATOM -0.003000 0.027000 -0.018000 total forces :FCA036: 36.ATOM -0.003000 -0.009000 0.017000 total forces :FCA037: 37.ATOM -0.003000 -0.010000 0.018000 total forces :FCA038: 38.ATOM -0.003000 0.026000 -0.017000 total forces :FCA039: 39.ATOM -0.003000 0.027000 0.018000 total forces :FCA040: 40.ATOM -0.003000 -0.009000 -0.017000 total forces :FCA041: 41.ATOM 0.203000 0.009000 0.000000 total forces :FCA042: 42.ATOM 0.185000 0.009000 0.000000 total forces :FCA043: 43.ATOM 0.003000 0.009000 0.000000 total forces :FCA044: 44.ATOM 0.002000 0.009000 0.000000 total forces :FCA045: 45.ATOM 0.003000 0.009000 0.000000 total forces :FCA046: 46.ATOM 0.002000 0.009000 0.000000 total forces :FCA047: 47.ATOM 0.001000 0.009000 0.000000 total forces :FCA048: 48.ATOM 0.001000 0.009000 0.000000 total forces :FCA049: 49.ATOM 0.072000 0.008000 0.000000 total forces :FCA050: 50.ATOM -0.039000 0.009000 0.000000 total forces :FCA051: 51.ATOM 0.073000 0.009000 0.000000 total forces :FCA052: 52.ATOM -0.039000 0.009000 0.000000 total forces :FCA053: 53.ATOM 0.008000 0.009000 0.000000 total forces :FCA054: 54.ATOM -0.009000 0.009000 0.000000 total forces :FCA055: 55.ATOM 0.008000 0.009000 0.000000 total forces :FCA056: 56.ATOM -0.009000 0.009000 0.000000 total forces :FCA057: 57.ATOM 0.073000 0.009000 0.000000 total forces :FCA058: 58.ATOM -0.039000 0.009000 0.000000 total forces :FCA059: 59.ATOM 0.008000 0.009000 0.000000 total forces :FCA060: 60.ATOM -0.009000 0.009000 0.000000 total forces :FCA061: 61.ATOM 0.073000 0.009000 0.000000 total forces :FCA062: 62.ATOM -0.039000 0.009000 0.000000 total forces :FCA063: 63.ATOM 0.008000 0.009000 0.000000 total forces :FCA064: 64.ATOM -0.009000 0.009000 0.000000 total forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.779000000 0.009000000 0.000000000 total forces :FGL002: 2.ATOM 0.124000000 0.010000000 0.000000000 total forces :FGL003: 3.ATOM -0.001000000 0.010000000 0.000000000 total forces :FGL004: 4.ATOM 0.004000000 0.010000000 0.000000000 total forces :FGL005: 5.ATOM -0.002000000 0.010000000 0.000000000 total forces :FGL006: 6.ATOM 0.004000000 0.010000000 0.000000000 total forces :FGL007: 7.ATOM -0.006000000 0.010000000 0.000000000 total forces :FGL008: 8.ATOM 0.006000000 0.010000000 0.000000000 total forces :FGL009: 9.ATOM -0.023000000 0.009000000 -0.001000000 total forces :FGL010: 10.ATOM 0.016000000 0.010000000 0.000000000 total forces :FGL011: 11.ATOM -0.023000000 0.010000000 -0.001000000 total forces :FGL012: 12.ATOM 0.016000000 0.009000000 0.000000000 total forces :FGL013: 13.ATOM -0.023000000 0.009000000 0.001000000 total forces :FGL014: 14.ATOM 0.016000000 0.010000000 0.000000000 total forces :FGL015: 15.ATOM -0.023000000 0.010000000 0.001000000 total forces :FGL016: 16.ATOM 0.016000000 0.009000000 0.000000000 total forces :FGL017: 17.ATOM 0.021000000 0.010000000 0.081000000 total forces :FGL018: 18.ATOM 0.021000000 0.010000000 -0.079000000 total forces :FGL019: 19.ATOM -0.001000000 0.010000000 0.000000000 total forces :FGL020: 20.ATOM 0.000000000 0.010000000 0.001000000 total forces :FGL021: 21.ATOM 0.021000000 0.010000000 -0.081000000 total forces :FGL022: 22.ATOM 0.021000000 0.010000000 0.079000000 total forces :FGL023: 23.ATOM -0.001000000 0.010000000 0.000000000 total forces :FGL024: 24.ATOM 0.000000000 0.010000000 -0.001000000 total forces :FGL025: 25.ATOM 0.021000000 0.089000000 0.000000000 total forces :FGL026: 26.ATOM 0.021000000 -0.071000000 0.000000000 total forces :FGL027: 27.ATOM 0.021000000 -0.071000000 0.000000000 total forces :FGL028: 28.ATOM 0.020000000 0.089000000 0.000000000 total forces :FGL029: 29.ATOM -0.001000000 0.007000000 0.000000000 total forces :FGL030: 30.ATOM 0.000000000 0.009000000 0.000000000 total forces :FGL031: 31.ATOM -0.001000000 0.010000000 0.000000000 total forces :FGL032: 32.ATOM 0.000000000 0.008000000 0.000000000 total forces :FGL033: 33.ATOM -0.003000000 -0.010000000 -0.018000000 total forces :FGL034: 34.ATOM -0.003000000 0.026000000 0.017000000 total forces :FGL035: 35.ATOM -0.003000000 0.027000000 -0.018000000 total forces :FGL036: 36.ATOM -0.003000000 -0.009000000 0.017000000 total forces :FGL037: 37.ATOM -0.003000000 -0.010000000 0.018000000 total forces :FGL038: 38.ATOM -0.003000000 0.026000000 -0.017000000 total forces :FGL039: 39.ATOM -0.003000000 0.027000000 0.018000000 total forces :FGL040: 40.ATOM -0.003000000 -0.009000000 -0.017000000 total forces :FGL041: 41.ATOM 0.203000000 0.009000000 0.000000000 total forces :FGL042: 42.ATOM 0.185000000 0.009000000 0.000000000 total forces :FGL043: 43.ATOM 0.003000000 0.009000000 0.000000000 total forces :FGL044: 44.ATOM 0.002000000 0.009000000 0.000000000 total forces :FGL045: 45.ATOM 0.003000000 0.009000000 0.000000000 total forces :FGL046: 46.ATOM 0.002000000 0.009000000 0.000000000 total forces :FGL047: 47.ATOM 0.001000000 0.009000000 0.000000000 total forces :FGL048: 48.ATOM 0.001000000 0.009000000 0.000000000 total forces :FGL049: 49.ATOM 0.072000000 0.008000000 0.000000000 total forces :FGL050: 50.ATOM -0.039000000 0.009000000 0.000000000 total forces :FGL051: 51.ATOM 0.073000000 0.009000000 0.000000000 total forces :FGL052: 52.ATOM -0.039000000 0.009000000 0.000000000 total forces :FGL053: 53.ATOM 0.008000000 0.009000000 0.000000000 total forces :FGL054: 54.ATOM -0.009000000 0.009000000 0.000000000 total forces :FGL055: 55.ATOM 0.008000000 0.009000000 0.000000000 total forces :FGL056: 56.ATOM -0.009000000 0.009000000 0.000000000 total forces :FGL057: 57.ATOM 0.073000000 0.009000000 0.000000000 total forces :FGL058: 58.ATOM -0.039000000 0.009000000 0.000000000 total forces :FGL059: 59.ATOM 0.008000000 0.009000000 0.000000000 total forces :FGL060: 60.ATOM -0.009000000 0.009000000 0.000000000 total forces :FGL061: 61.ATOM 0.073000000 0.009000000 0.000000000 total forces :FGL062: 62.ATOM -0.039000000 0.009000000 0.000000000 total forces :FGL063: 63.ATOM 0.008000000 0.009000000 0.000000000 total forces :FGL064: 64.ATOM -0.009000000 0.009000000 0.000000000 total forces :FSUM : Sum of forces Fx,Fy,Fz -0.00800 0.58800 0.00000 phonopy-2.13.1/example/NaCl-wien2k-P1/NaCl-002.scf000066400000000000000000037571041420207747400210560ustar00rootroot00000000000000 :LABEL1: Calculations in /home/togo/research/wien2k/NaCl/no-sym/NaCl-002 :LABEL2: on kelmis at Fri May 27 18:14:08 JST 2011 :LABEL3: using WIEN2k_11.1 (Release 5/4/2011) in /usr/local/calc/WIEN2k_11 --------- :ITE031: 31. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16074E+00 :EFG001: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= 0.00003 0.00001 -0.00069 0.00004 0.00004 -0.00069 0.00000 0.00000 0.00004 0.00021 0.00003 0.00000 0.00048 0.00000 0.00004 0.00003 0.00048 0.00000 0.00000 0.00021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0383 0.0403 -0.0439 0.1061 1.0000 -0.0336 1.0000 -0.1076 :ANG001: ANGLE WITH OLD X-AXIS = 3.2 :ETA001: ASYMM. ETA = 0.39440 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16090E+00 :EFG002: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= -0.00003 -0.00001 0.00051 0.00004 0.00004 0.00052 0.00000 0.00000 0.00004 -0.00039 -0.00003 0.00000 -0.00012 0.00000 0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00039 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0569 -0.0494 0.0429 -0.1096 1.0000 0.0616 1.0000 0.1068 :ANG002: ANGLE WITH OLD X-AXIS = 4.3 :ETA002: ASYMM. ETA = 0.52912 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16074E+00 :EFG003: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= -0.00003 -0.00001 -0.00069 -0.00004 0.00004 -0.00069 0.00000 0.00000 -0.00004 0.00021 -0.00003 0.00000 0.00021 0.00000 0.00004 -0.00003 0.00048 0.00000 0.00000 0.00048 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 0.0382 0.0438 1.0000 -0.1060 -0.0336 0.1075 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 3.2 :ETA003: ASYMM. ETA = 0.39424 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16090E+00 :EFG004: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= 0.00003 0.00001 0.00051 -0.00004 0.00004 0.00052 0.00000 0.00000 -0.00004 -0.00039 0.00003 0.00000 -0.00039 0.00000 0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 -0.0569 -0.0428 1.0000 0.1095 0.0616 -0.1066 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 4.3 :ETA004: ASYMM. ETA = 0.52930 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16074E+00 :EFG005: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= -0.00003 -0.00001 -0.00069 0.00004 -0.00004 -0.00069 0.00000 0.00000 0.00004 0.00021 -0.00003 0.00000 0.00048 0.00000 -0.00004 -0.00003 0.00048 0.00000 0.00000 0.00021 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0383 0.0403 -0.0439 -0.1061 1.0000 0.0336 1.0000 0.1076 :ANG005: ANGLE WITH OLD X-AXIS = 3.2 :ETA005: ASYMM. ETA = 0.39440 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16090E+00 :EFG006: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= 0.00003 0.00001 0.00051 0.00004 -0.00004 0.00052 0.00000 0.00000 0.00004 -0.00039 0.00003 0.00000 -0.00012 0.00000 -0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0569 -0.0494 0.0429 0.1096 1.0000 -0.0616 1.0000 -0.1068 :ANG006: ANGLE WITH OLD X-AXIS = 4.3 :ETA006: ASYMM. ETA = 0.52912 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16075E+00 :EFG007: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= 0.00003 0.00001 -0.00069 -0.00004 -0.00004 -0.00069 0.00000 0.00000 -0.00004 0.00021 0.00003 0.00000 0.00021 0.00000 -0.00004 0.00003 0.00048 0.00000 0.00000 0.00048 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 -0.0382 0.0438 1.0000 0.1060 0.0336 -0.1075 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 3.2 :ETA007: ASYMM. ETA = 0.39424 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16090E+00 :EFG008: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= -0.00003 -0.00001 0.00051 -0.00004 -0.00004 0.00052 0.00000 0.00000 -0.00004 -0.00039 -0.00003 0.00000 -0.00039 0.00000 -0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 0.0569 -0.0428 1.0000 -0.1095 -0.0616 0.1066 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 4.3 :ETA008: ASYMM. ETA = 0.52929 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16038E+00 :EFG009: EFG = 0.01540 *10**21 V / m**2 V20 TOT/SRF= -0.00655 -0.00002 V22 TOT/SRF= 0.01161 0.00004 V22M TOT/SRF= 0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01540 0.00001 0.00000 0.01540 0.00000 0.00000 0.00001 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 -0.00756 0.00000 0.00000 -0.00756 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 0.0 :ETA009: ASYMM. ETA = 0.01740 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16126E+00 :EFG010: EFG = -0.01587 *10**21 V / m**2 V20 TOT/SRF= 0.00698 0.00000 V22 TOT/SRF= -0.01183 -0.00002 V22M TOT/SRF= 0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01587 0.00001 0.00000 -0.01587 0.00000 0.00000 0.00001 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 0.00806 0.00000 0.00000 0.00806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 0.0 :ETA010: ASYMM. ETA = 0.01669 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16074E+00 :EFG011: EFG = 0.00105 *10**21 V / m**2 V20 TOT/SRF= -0.00019 -0.00004 V22 TOT/SRF= -0.00094 -0.00010 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00000 0.00105 0.00000 0.00000 0.00105 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 0.0 :ETA011: ASYMM. ETA = 0.58084 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16091E+00 :EFG012: EFG = -0.00123 *10**21 V / m**2 V20 TOT/SRF= 0.00050 0.00003 V22 TOT/SRF= 0.00094 0.00010 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 0.00058 0.00000 0.00000 0.00058 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 0.0 :ETA012: ASYMM. ETA = 0.05999 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16074E+00 :EFG013: EFG = 0.00131 *10**21 V / m**2 V20 TOT/SRF= 0.00114 0.00010 V22 TOT/SRF= -0.00017 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00000 -0.00049 0.00000 0.00000 0.00131 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 -0.00049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0001 -0.0001 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG013: ANGLE WITH OLD X-AXIS = 0.0 :ETA013: ASYMM. ETA = 0.25956 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16091E+00 :EFG014: EFG = -0.00096 *10**21 V / m**2 V20 TOT/SRF= -0.00083 -0.00011 V22 TOT/SRF= 0.00017 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00096 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 0.00031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 -0.0001 0.0001 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG014: ANGLE WITH OLD X-AXIS = 0.0 :ETA014: ASYMM. ETA = 0.35451 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16080E+00 :EFG015: EFG = -0.00033 *10**21 V / m**2 V20 TOT/SRF= 0.00026 0.00001 V22 TOT/SRF= -0.00018 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.81692 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16085E+00 :EFG016: EFG = -0.00021 *10**21 V / m**2 V20 TOT/SRF= 0.00005 -0.00002 V22 TOT/SRF= 0.00018 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00015 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 -0.00021 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00006 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.42236 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16082E+00 :EFG017: EFG = -0.00339 *10**21 V / m**2 V20 TOT/SRF= 0.00014 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= -0.00331 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00331 0.00000 -0.00339 0.00000 0.00000 -0.00331 -0.00005 0.00000 0.00000 0.00323 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9913 0.0000 0.9913 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 44.7 :ETA017: ASYMM. ETA = 0.90244 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16082E+00 :EFG018: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00008 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00008 0.00000 -0.00017 0.00000 0.00000 -0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 0.9983 1.0000 0.0000 1.0000 -0.9983 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 45.0 :ETA018: ASYMM. ETA = 0.92260 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16082E+00 :EFG019: EFG = -0.00341 *10**21 V / m**2 V20 TOT/SRF= 0.00014 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= 0.00332 0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00332 0.00000 -0.00341 0.00000 0.00000 0.00332 -0.00005 0.00000 0.00000 0.00324 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.9914 0.0000 -0.9914 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 44.8 :ETA019: ASYMM. ETA = 0.90315 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16082E+00 :EFG020: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00008 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00008 0.00000 -0.00017 0.00000 0.00000 0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG -0.9980 1.0000 0.0000 1.0000 0.9980 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 134.9 :ETA020: ASYMM. ETA = 0.92921 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16082E+00 :EFG021: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00000 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9599 0.0000 0.9599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 43.8 :ETA021: ASYMM. ETA = 0.19884 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16082E+00 :EFG022: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00000 -0.00010 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG -0.9802 1.0000 0.0000 1.0000 0.9802 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 134.4 :ETA022: ASYMM. ETA = 0.18131 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16082E+00 :EFG023: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00000 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9596 0.0000 -0.9596 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 43.8 :ETA023: ASYMM. ETA = 0.19854 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16082E+00 :EFG024: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00000 -0.00010 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 0.9803 1.0000 0.0000 1.0000 -0.9803 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 45.6 :ETA024: ASYMM. ETA = 0.17997 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16082E+00 :EFG025: EFG = 0.00337 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00332 -0.00024 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00000 -0.00332 -0.00327 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000 -0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9522 0.0000 0.0003 0.0003 1.0000 0.9522 1.0000 -0.0003 :ANG025: ANGLE WITH OLD X-AXIS = 43.6 :ETA025: ASYMM. ETA = 0.93989 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16082E+00 :EFG026: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00008 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 -0.00008 -0.00011 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000 -0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2854 0.0108 -0.0118 -0.0003 1.0000 0.2854 1.0000 0.0034 :ANG026: ANGLE WITH OLD X-AXIS = 15.9 :ETA026: ASYMM. ETA = 0.12216 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16082E+00 :EFG027: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 -0.00002 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0663 -0.0053 0.0053 0.0000 1.0000 0.0663 1.0000 -0.0004 :ANG027: ANGLE WITH OLD X-AXIS = 3.8 :ETA027: ASYMM. ETA = 0.02782 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16082E+00 :EFG028: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00002 0.00018 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 0.0599 1.0000 -0.8151 0.0000 0.8180 1.0000 1.0000 -0.0599 0.0488 :ANG028: ANGLE WITH OLD X-AXIS = 87.3 :ETA028: ASYMM. ETA = 0.00068 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16082E+00 :EFG029: EFG = 0.00337 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00332 0.00024 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00000 0.00332 -0.00327 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000 0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 0.9522 0.0000 0.0003 -0.0003 1.0000 -0.9522 1.0000 0.0003 :ANG029: ANGLE WITH OLD X-AXIS = 43.6 :ETA029: ASYMM. ETA = 0.93989 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16082E+00 :EFG030: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00008 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00008 -0.00011 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000 0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.2854 0.0106 -0.0116 0.0003 1.0000 -0.2854 1.0000 -0.0033 :ANG030: ANGLE WITH OLD X-AXIS = 15.9 :ETA030: ASYMM. ETA = 0.12216 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16082E+00 :EFG031: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00002 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0663 -0.0063 0.0064 0.0000 1.0000 -0.0663 1.0000 0.0004 :ANG031: ANGLE WITH OLD X-AXIS = 3.8 :ETA031: ASYMM. ETA = 0.02782 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16082E+00 :EFG032: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 -0.00002 0.00018 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG -0.0599 -0.8283 1.0000 0.0000 1.0000 0.8313 1.0000 -0.0496 0.0599 :ANG032: ANGLE WITH OLD X-AXIS = 92.6 :ETA032: ASYMM. ETA = 0.00073 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24802E+00 :EFG033: EFG = 0.00087 *10**21 V / m**2 V20 TOT/SRF= 0.00075 -0.00002 V22 TOT/SRF= -0.00032 0.00003 V22M TOT/SRF= -0.00005 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00076 -0.00005 0.00000 -0.00076 0.00000 0.00000 -0.00005 -0.00011 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00087 0.00000 0.00000 0.00087 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0779 -0.0001 0.0779 1.0000 0.0001 0.0001 -0.0001 1.0000 :ANG033: ANGLE WITH OLD X-AXIS = 4.5 :ETA033: ASYMM. ETA = 0.75848 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24803E+00 :EFG034: EFG = 0.00062 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00005 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00026 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.00036 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0099 0.0000 -0.0099 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 0.6 :ETA034: ASYMM. ETA = 0.16224 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24803E+00 :EFG035: EFG = 0.00063 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 -0.00034 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 -0.0056 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG035: ANGLE WITH OLD X-AXIS = 0.3 :ETA035: ASYMM. ETA = 0.07092 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24803E+00 :EFG036: EFG = 0.00064 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 0.00064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0122 0.0000 -0.0122 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 0.7 :ETA036: ASYMM. ETA = 0.09755 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24803E+00 :EFG037: EFG = 0.00064 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 0.00064 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0087 0.0000 0.0087 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG037: ANGLE WITH OLD X-AXIS = 0.5 :ETA037: ASYMM. ETA = 0.08085 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24803E+00 :EFG038: EFG = 0.00063 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0092 0.0000 -0.0092 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 0.5 :ETA038: ASYMM. ETA = 0.09210 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24803E+00 :EFG039: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 0.00066 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 -0.00032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 -0.0039 0.0039 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG039: ANGLE WITH OLD X-AXIS = 0.2 :ETA039: ASYMM. ETA = 0.01032 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24803E+00 :EFG040: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0324 0.0000 -0.0324 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 1.9 :ETA040: ASYMM. ETA = 0.00401 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24803E+00 :EFG041: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= -0.00275 -0.00004 V21 TOT/SRF= -0.00275 -0.00004 V21M TOT/SRF= 0.00002 0.00000 -0.00031 -0.00275 -0.00275 -0.00399 0.00000 0.00000 -0.00275 -0.00034 0.00002 0.00000 0.00386 0.00000 -0.00275 0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757 0.7494 -0.6587 1.0000 0.5901 -0.8581 -0.9723 :ANG041: ANGLE WITH OLD X-AXIS = 45.4 :ETA041: ASYMM. ETA = 0.93729 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24803E+00 :EFG042: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00088 0.00001 V21 TOT/SRF= 0.00088 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00088 0.00088 -0.00140 0.00000 0.00000 0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.7764 0.4920 -0.8354 0.4110 1.0000 -0.4330 1.0000 -0.7930 :ANG042: ANGLE WITH OLD X-AXIS = 42.6 :ETA042: ASYMM. ETA = 0.87817 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24803E+00 :EFG043: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= 0.00275 0.00004 V21 TOT/SRF= -0.00275 -0.00004 V21M TOT/SRF= -0.00002 0.00000 -0.00031 0.00275 -0.00275 -0.00399 0.00000 0.00000 0.00275 -0.00034 -0.00002 0.00000 0.00387 0.00000 -0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757 -0.7496 0.6589 1.0000 0.5899 -0.8579 0.9730 :ANG043: ANGLE WITH OLD X-AXIS = 45.4 :ETA043: ASYMM. ETA = 0.93713 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24803E+00 :EFG044: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00088 -0.00001 V21 TOT/SRF= 0.00088 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00088 0.00088 -0.00140 0.00000 0.00000 -0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.7768 -0.4921 0.8357 -0.4116 1.0000 -0.4328 1.0000 0.7938 :ANG044: ANGLE WITH OLD X-AXIS = 42.6 :ETA044: ASYMM. ETA = 0.87748 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24803E+00 :EFG045: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= -0.00275 -0.00004 V21 TOT/SRF= 0.00275 0.00004 V21M TOT/SRF= -0.00002 0.00000 -0.00031 -0.00275 0.00275 -0.00399 0.00000 0.00000 -0.00275 -0.00034 -0.00002 0.00000 0.00386 0.00000 0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757 0.7494 -0.6587 1.0000 -0.5901 0.8581 0.9723 :ANG045: ANGLE WITH OLD X-AXIS = 45.4 :ETA045: ASYMM. ETA = 0.93729 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24803E+00 :EFG046: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00088 0.00001 V21 TOT/SRF= -0.00088 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00088 -0.00088 -0.00140 0.00000 0.00000 0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 -0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7764 0.4920 -0.8354 -0.4110 1.0000 0.4330 1.0000 0.7930 :ANG046: ANGLE WITH OLD X-AXIS = 42.6 :ETA046: ASYMM. ETA = 0.87817 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24803E+00 :EFG047: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= 0.00275 0.00004 V21 TOT/SRF= 0.00275 0.00004 V21M TOT/SRF= 0.00002 0.00000 -0.00031 0.00275 0.00275 -0.00399 0.00000 0.00000 0.00275 -0.00034 0.00002 0.00000 0.00387 0.00000 0.00275 0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757 -0.7496 0.6589 1.0000 -0.5899 0.8579 -0.9730 :ANG047: ANGLE WITH OLD X-AXIS = 45.4 :ETA047: ASYMM. ETA = 0.93713 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24803E+00 :EFG048: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00088 -0.00001 V21 TOT/SRF= -0.00088 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00088 -0.00088 -0.00140 0.00000 0.00000 -0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 -0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7768 -0.4921 0.8357 0.4116 1.0000 0.4328 1.0000 -0.7938 :ANG048: ANGLE WITH OLD X-AXIS = 42.6 :ETA048: ASYMM. ETA = 0.87748 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24783E+00 :EFG049: EFG = 0.01225 *10**21 V / m**2 V20 TOT/SRF= 0.00627 0.00007 V22 TOT/SRF= 0.00224 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00826 0.00009 V21M TOT/SRF= 0.00000 0.00000 -0.00139 0.00000 0.00826 0.01225 0.00000 0.00000 0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000 0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586 MAIN DIRECTIONS OF THE EFG 0.6060 1.0000 0.0010 0.0000 -0.0014 1.0000 1.0000 -0.6060 -0.0006 :ANG049: ANGLE WITH OLD X-AXIS = 58.8 :ETA049: ASYMM. ETA = 0.04360 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24822E+00 :EFG050: EFG = -0.01155 *10**21 V / m**2 V20 TOT/SRF= -0.00512 -0.00007 V22 TOT/SRF= -0.00230 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00829 0.00009 V21M TOT/SRF= 0.00000 0.00000 0.00066 0.00000 0.00829 -0.01155 0.00000 0.00000 0.00000 0.00526 0.00000 0.00000 0.00629 0.00000 0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526 MAIN DIRECTIONS OF THE EFG -0.6795 1.0000 -0.0005 0.0000 0.0008 1.0000 1.0000 0.6795 -0.0004 :ANG050: ANGLE WITH OLD X-AXIS = 124.2 :ETA050: ASYMM. ETA = 0.08954 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24799E+00 :EFG051: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00001 V22 TOT/SRF= -0.00095 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00000 -0.00004 -0.00160 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00130 0.00000 -0.00004 0.00000 0.00130 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0128 0.0000 0.0000 0.0000 1.0000 0.0128 1.0000 0.0000 :ANG051: ANGLE WITH OLD X-AXIS = 0.7 :ETA051: ASYMM. ETA = 0.62545 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24807E+00 :EFG052: EFG = -0.00089 *10**21 V / m**2 V20 TOT/SRF= 0.00001 -0.00001 V22 TOT/SRF= 0.00089 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 0.00000 -0.00004 0.00088 0.00000 0.00000 0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0430 0.0000 0.0000 0.0000 1.0000 -0.0430 1.0000 0.0000 :ANG052: ANGLE WITH OLD X-AXIS = 2.5 :ETA052: ASYMM. ETA = 0.98632 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24783E+00 :EFG053: EFG = 0.01225 *10**21 V / m**2 V20 TOT/SRF= 0.00627 0.00007 V22 TOT/SRF= 0.00224 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00826 -0.00009 V21M TOT/SRF= 0.00000 0.00000 -0.00139 0.00000 -0.00826 0.01225 0.00000 0.00000 0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000 -0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586 MAIN DIRECTIONS OF THE EFG -0.6060 1.0000 0.0010 0.0000 -0.0014 1.0000 1.0000 0.6060 0.0006 :ANG053: ANGLE WITH OLD X-AXIS = 121.2 :ETA053: ASYMM. ETA = 0.04360 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24822E+00 :EFG054: EFG = -0.01155 *10**21 V / m**2 V20 TOT/SRF= -0.00512 -0.00007 V22 TOT/SRF= -0.00230 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00829 -0.00009 V21M TOT/SRF= 0.00000 0.00000 0.00066 0.00000 -0.00829 -0.01155 0.00000 0.00000 0.00000 0.00526 0.00000 0.00000 0.00629 0.00000 -0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526 MAIN DIRECTIONS OF THE EFG 0.6795 1.0000 -0.0005 0.0000 0.0008 1.0000 1.0000 -0.6795 0.0004 :ANG054: ANGLE WITH OLD X-AXIS = 55.8 :ETA054: ASYMM. ETA = 0.08954 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24799E+00 :EFG055: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00001 V22 TOT/SRF= -0.00095 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00000 0.00004 -0.00160 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00130 0.00000 0.00004 0.00000 0.00130 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0128 0.0000 0.0000 0.0000 1.0000 -0.0128 1.0000 0.0000 :ANG055: ANGLE WITH OLD X-AXIS = 0.7 :ETA055: ASYMM. ETA = 0.62545 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24807E+00 :EFG056: EFG = -0.00089 *10**21 V / m**2 V20 TOT/SRF= 0.00001 -0.00001 V22 TOT/SRF= 0.00089 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 0.00000 0.00004 0.00088 0.00000 0.00000 0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0430 0.0000 0.0000 0.0000 1.0000 0.0430 1.0000 0.0000 :ANG056: ANGLE WITH OLD X-AXIS = 2.5 :ETA056: ASYMM. ETA = 0.98632 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24783E+00 :EFG057: EFG = 0.01152 *10**21 V / m**2 V20 TOT/SRF= -0.00422 -0.00005 V22 TOT/SRF= -0.00382 -0.00005 V22M TOT/SRF= 0.00825 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00139 0.00825 0.00000 0.01152 0.00000 0.00000 0.00825 0.00626 0.00000 0.00000 -0.00666 0.00000 0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487 MAIN DIRECTIONS OF THE EFG 0.6388 1.0000 0.0000 1.0000 -0.6388 0.0000 0.0000 0.0000 1.0000 :ANG057: ANGLE WITH OLD X-AXIS = 57.4 :ETA057: ASYMM. ETA = 0.15523 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24822E+00 :EFG058: EFG = -0.01221 *10**21 V / m**2 V20 TOT/SRF= 0.00539 0.00005 V22 TOT/SRF= 0.00377 0.00005 V22M TOT/SRF= 0.00828 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00066 0.00828 0.00000 -0.01221 0.00000 0.00000 0.00828 -0.00689 0.00000 0.00000 0.00598 0.00000 0.00000 0.00000 0.00623 0.00000 0.00000 0.00623 MAIN DIRECTIONS OF THE EFG -0.6433 1.0000 0.0000 1.0000 0.6433 0.0000 0.0000 0.0000 1.0000 :ANG058: ANGLE WITH OLD X-AXIS = 122.8 :ETA058: ASYMM. ETA = 0.02008 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24783E+00 :EFG059: EFG = 0.01154 *10**21 V / m**2 V20 TOT/SRF= -0.00422 -0.00005 V22 TOT/SRF= -0.00383 -0.00005 V22M TOT/SRF= -0.00826 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00139 -0.00826 0.00000 0.01154 0.00000 0.00000 -0.00826 0.00627 0.00000 0.00000 -0.00667 0.00000 0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487 MAIN DIRECTIONS OF THE EFG -0.6386 1.0000 0.0000 1.0000 0.6386 0.0000 0.0000 0.0000 1.0000 :ANG059: ANGLE WITH OLD X-AXIS = 122.6 :ETA059: ASYMM. ETA = 0.15557 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24822E+00 :EFG060: EFG = -0.01223 *10**21 V / m**2 V20 TOT/SRF= 0.00540 0.00005 V22 TOT/SRF= 0.00378 0.00005 V22M TOT/SRF= -0.00829 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00067 -0.00829 0.00000 -0.01223 0.00000 0.00000 -0.00829 -0.00690 0.00000 0.00000 0.00600 0.00000 0.00000 0.00000 0.00623 0.00000 0.00000 0.00623 MAIN DIRECTIONS OF THE EFG 0.6429 1.0000 0.0000 1.0000 -0.6429 0.0000 0.0000 0.0000 1.0000 :ANG060: ANGLE WITH OLD X-AXIS = 57.3 :ETA060: ASYMM. ETA = 0.01941 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24799E+00 :EFG061: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00111 0.00001 V22 TOT/SRF= -0.00096 -0.00001 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 -0.00004 0.00000 -0.00160 0.00000 0.00000 -0.00004 0.00032 0.00000 0.00000 0.00032 0.00000 0.00000 0.00000 0.00128 0.00000 0.00000 0.00128 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0194 0.0000 0.0194 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG061: ANGLE WITH OLD X-AXIS = 1.1 :ETA061: ASYMM. ETA = 0.60095 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24807E+00 :EFG062: EFG = -0.00097 *10**21 V / m**2 V20 TOT/SRF= 0.00008 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 -0.00004 0.00000 0.00088 0.00000 0.00000 -0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0204 0.0000 -0.0204 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG062: ANGLE WITH OLD X-AXIS = 1.2 :ETA062: ASYMM. ETA = 0.81448 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24799E+00 :EFG063: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00111 0.00001 V22 TOT/SRF= -0.00096 -0.00001 V22M TOT/SRF= 0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00004 0.00000 -0.00160 0.00000 0.00000 0.00004 0.00032 0.00000 0.00000 0.00032 0.00000 0.00000 0.00000 0.00128 0.00000 0.00000 0.00128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0193 0.0000 -0.0193 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG063: ANGLE WITH OLD X-AXIS = 1.1 :ETA063: ASYMM. ETA = 0.60087 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24807E+00 :EFG064: EFG = -0.00097 *10**21 V / m**2 V20 TOT/SRF= 0.00008 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 0.00004 0.00000 0.00088 0.00000 0.00000 0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0203 0.0000 0.0203 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG064: ANGLE WITH OLD X-AXIS = 1.2 :ETA064: ASYMM. ETA = 0.81404 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.203 -0.014 -0.128 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.244 -0.013 0.186 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.243 -0.014 0.185 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.203 -0.013 -0.128 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.203 -0.014 -0.128 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.244 -0.013 0.186 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.243 -0.014 0.185 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.203 -0.013 -0.128 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 2.792 -2.792 0.030 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 2.807 -2.807 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.035 0.019 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.035 0.020 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.035 0.019 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.035 0.020 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.029 -0.002 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.029 -0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.877 0.877 0.023 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.397 -0.396 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.876 0.875 0.034 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.397 -0.396 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.079 0.073 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.084 -0.079 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.078 0.073 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.084 -0.079 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.876 0.875 0.029 -0.005 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.397 -0.396 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.079 0.073 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.084 -0.079 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.876 0.875 0.029 0.005 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.397 -0.396 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.079 0.073 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.084 -0.079 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 1.368 1.368 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.417 -0.417 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.172 0.171 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.207 -0.207 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.172 0.171 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.207 -0.207 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.059 0.057 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.060 -0.057 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 0.256 0.255 -0.017 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 0.170 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.256 0.255 -0.015 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.171 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.256 0.255 -0.017 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.171 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.255 0.255 -0.015 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.171 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.649 -0.351 -0.016 -0.546 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.652 -0.351 -0.016 0.549 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.064 0.004 -0.016 -0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.064 0.005 -0.016 0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.649 -0.351 -0.016 0.546 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.652 -0.351 -0.016 -0.549 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.064 0.004 -0.016 0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.064 0.005 -0.016 -0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.662 -0.350 -0.561 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.638 -0.351 0.533 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.635 -0.351 0.530 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.665 -0.351 -0.564 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.078 0.004 -0.078 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.046 0.005 0.046 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.046 0.004 0.046 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.078 0.005 -0.078 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985494E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985494E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213189E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213189E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213189E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213189E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216243E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216243E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212451E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212451E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213185E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213185E-04 :DEN : DENSITY INTEGRAL = -17782.20130611 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12294 -0.47255 -0.65039 v5,v5c,v5x -1.12269 -0.47230 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377066 -3.7372281 -3.7372202 -3.7372094 -3.7372065 :EIG00006: -3.7372041 -3.7372007 -3.7371632 -3.7371541 -3.7371451 :EIG00011: -3.7371417 -3.7371416 -3.7371379 -3.7371373 -3.7371358 :EIG00016: -3.7371342 -3.7371321 -3.7371312 -3.7371291 -3.7371289 :EIG00021: -3.7371276 -3.7371275 -3.7371205 -3.7371198 -3.7371048 :EIG00026: -3.7370368 -3.7370333 -3.7370309 -3.7370307 -3.7370210 :EIG00031: -3.7370174 -3.7364994 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0.6507939 0.6508282 0.6508421 0.6512180 :EIG00346: 0.6512236 0.6512524 0.6694107 0.6694168 0.6793156 :EIG00351: 0.6793321 0.6793546 0.6829002 0.6829026 0.6829043 :EIG00356: 0.6864183 0.6864401 0.7026560 0.7026721 0.7026879 :EIG00361: 0.7174207 0.7174324 0.7174330 0.7268802 0.7269553 :EIG00366: 0.7269786 0.7269799 0.7270028 0.7270791 0.7292391 :EIG00371: 0.7292589 0.7292753 0.7378148 0.7378591 0.7378943 :EIG00376: 0.7379055 0.7379488 0.7379961 0.7613550 0.7613606 :EIG00381: 0.7613670 0.7763985 0.7764313 0.7764641 0.7941629 :EIG00386: 0.7942015 0.7942439 0.8080888 0.8081057 0.8325247 :EIG00391: 0.8325881 0.8326571 0.8460818 0.8460893 0.8460989 :EIG00396: 0.8606459 0.8607608 0.8608050 0.8608097 0.8608470 :EIG00401: 0.8609638 0.8626326 0.8626567 0.8626824 0.8924146 :EIG00406: 0.8924815 0.8925250 0.8929064 0.8929183 0.8929561 :EIG00411: 0.9048911 0.9048970 0.9049588 0.9049663 0.9050265 :EIG00416: 0.9050320 0.9231090 0.9231293 0.9271181 0.9271991 :EIG00421: 0.9273037 0.9274166 0.9274274 0.9274425 0.9395760 :EIG00426: 0.9396404 0.9397022 0.9530467 0.9530626 0.9530842 :EIG00431: 0.9582207 1.0124845 1.0198934 1.0199075 1.0199342 :EIG00436: 1.0199396 1.0199651 1.0199820 1.0319207 1.0319922 :EIG00441: 1.0320500 1.0320649 1.0321351 1.0321985 1.0352502 :EIG00446: 1.0352880 1.0353372 1.0364323 1.0364567 1.0364869 :EIG00451: 1.0373277 1.0373542 1.0373782 1.0555934 1.0555957 :EIG00456: 1.0555988 1.0612115 1.0612321 1.0612942 1.0612975 :EIG00461: 1.0613608 1.0613763 1.0701210 1.0701230 1.0701395 :EIG00466: 1.0701404 1.0701565 1.0701599 1.0804458 1.0804710 :EIG00471: 1.0804912 1.0930661 1.0931060 1.0931356 1.0951211 :EIG00476: 1.0998882 1.0999097 1.0999289 1.1062428 1.1062977 :EIG00481: 1.1063525 1.1286954 1.1287495 1.1287961 1.1318449 :EIG00486: 1.1318745 1.1319058 1.1494237 1.1494617 1.1494955 :EIG00491: 1.1494977 1.1495323 1.1495683 1.1647815 1.1647996 :EIG00496: 1.1768357 1.1769155 1.1769745 1.1815378 1.1816149 :EIG00501: 1.1816841 1.1816873 1.1817564 1.1818442 1.1999938 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1.4097047 1.4097607 1.4156837 1.4157444 :EIG00591: 1.4158076 1.4225058 1.4225398 1.4225798 1.4388780 :EIG00596: 1.4388854 1.4388887 1.4544631 1.4544946 1.4545383 :EIG00601: 1.4580264 1.4580328 1.4580391 1.4636043 1.4636320 :EIG00606: 1.4637138 1.4637162 1.4637848 1.4638226 1.4655568 :EIG00611: 1.4656454 1.4657393 1.4727256 1.4727405 1.4757190 :EIG00616: 1.4962913 1.4963936 1.4965039 1.5146982 1.5147685 :EIG00621: 1.5148431 1.5179015 1.5179314 1.5179452 1.5184244 :EIG00626: 1.5184489 1.5184535 1.5365208 1.5365462 1.5366188 :EIG00631: 1.5366281 1.5367046 1.5367290 1.5596118 1.5596773 :EIG00636: 1.5597375 1.5597475 1.5598035 1.5598717 1.5662340 :EIG00641: 1.5662586 1.5662827 1.5985874 1.6061937 1.6062374 :EIG00646: 1.6062854 1.6197665 1.6198264 1.6198684 1.6198777 :EIG00651: 1.6199201 1.6199741 1.6319278 1.6319522 1.6319791 :EIG00656: 1.6343431 1.6344164 1.6344725 1.6442243 1.6443307 :EIG00661: 1.6443721 1.6443759 1.6444147 1.6445186 1.6484238 :EIG00666: 1.6484419 1.6484514 1.6501797 1.6502107 1.6502452 :EIG00671: 1.6703161 1.6703481 1.6703809 1.6725820 1.6725975 :EIG00676: 1.6726911 1.6726934 1.6727958 1.6728083 1.6894619 :EIG00681: 1.6998753 1.6998964 1.7092738 1.7092935 1.7093706 :EIG00686: 1.7093801 1.7094418 1.7094682 1.7108720 1.7109364 :EIG00691: 1.7110105 1.7142003 1.7142299 1.7142482 1.7206444 :EIG00696: 1.7206626 1.7206821 1.7398382 1.7399198 1.7399984 :EIG00701: 1.7659360 1.7660106 1.7660701 1.7742856 1.7742924 :EIG00706: 1.7742986 1.8064336 1.8064511 1.8064968 1.8065058 :EIG00711: 1.8065461 1.8065678 1.8101192 1.8101322 1.8101411 :EIG00716: 1.8154368 1.8154864 1.8155425 1.8161268 1.8161473 :EIG00721: 1.8161683 1.8229561 1.8230025 1.8230280 1.8246390 :EIG00726: 1.8246459 1.8246618 1.8287482 1.8287634 1.8287941 :EIG00731: 1.8288022 1.8288280 1.8288450 1.8385561 1.8385693 :EIG00736: 1.8422772 1.8422800 1.8422829 1.8555328 1.8555933 :EIG00741: 1.8556214 1.8556275 1.8556560 1.8557132 1.8670952 :EIG00746: 1.8671401 1.8671700 1.8895388 1.8895616 1.8895781 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2.0912235 2.1074476 2.1074589 2.1074720 :EIG00836: 2.1124511 2.1124937 2.1125278 2.1144365 2.1203172 :EIG00841: 2.1203819 2.1204275 2.1204294 2.1204722 2.1204958 :EIG00846: 2.1219086 2.1219822 2.1220820 2.1343693 2.1343873 :EIG00851: 2.1599294 2.1599996 2.1600161 2.1600215 2.1600413 :EIG00856: 2.1600954 2.1623489 2.1623827 2.1624310 2.1725910 :EIG00861: 2.1726802 2.1727138 2.1727860 2.1728731 2.1817188 :EIG00866: 2.1817624 2.1817955 2.1919386 2.1919627 2.1920233 :EIG00871: 2.1920258 2.1920883 2.1921099 2.2029104 2.2029966 :EIG00876: 2.2030903 2.2053175 2.2054325 2.2055361 2.2202801 :EIG00881: 2.2203389 2.2203905 2.2334523 2.2335020 2.2335536 :EIG00886: 2.2408058 2.2408602 2.2408894 2.2408949 2.2409201 :EIG00891: 2.2409724 2.2482285 2.2482637 2.2483013 2.2601683 :EIG00896: 2.2602304 2.2602787 2.2679405 2.2679461 2.2679560 :EIG00901: 2.2729759 2.2730172 2.2732084 2.2732710 2.2733495 :EIG00906: 2.2825473 2.2826064 2.2826665 2.2910114 2.2965813 :EIG00911: 2.2966031 2.2966436 2.2966457 2.2966855 2.2967119 :EIG00916: 2.3000540 2.3000821 2.3001737 2.3001783 2.3002705 :EIG00921: 2.3003023 2.3094454 2.3094729 2.3094990 2.3274738 :EIG00926: 2.3274810 2.3274888 2.3439498 2.3439966 2.3440399 :EIG00931: 2.3706596 2.3707953 2.3709153 2.3756425 2.3756767 :EIG00936: 2.3757162 2.3775664 2.3787189 2.3787626 2.3788226 :EIG00941: 2.3847516 2.3847888 2.3848328 2.3871013 2.3871140 :EIG00946: 2.3871242 2.3972387 2.3972433 2.3972511 2.4000543 :EIG00951: 2.4001818 2.4003002 2.4052351 2.4052608 2.4052969 :EIG00956: 2.4052988 2.4053346 2.4053660 2.4150101 2.4150164 :EIG00961: 2.4150226 2.4219089 2.4219296 2.4237725 2.4237869 :EIG00966: 2.4238084 2.4312881 2.4312956 2.4313266 2.4313315 :EIG00971: 2.4313672 2.4313722 2.4376182 2.4376397 2.4376755 :EIG00976: 2.4376775 2.4377161 2.4377227 2.4383353 2.4383432 :EIG00981: 2.4383694 2.4693987 2.4694483 2.4694936 2.4694953 :EIG00986: 2.4695376 2.4695857 2.4829282 2.4829461 2.4829632 :EIG00991: 2.4854756 2.4855026 2.4855262 2.4855373 2.4855485 :EIG00996: 2.4855783 2.4888320 2.4888486 2.4888705 2.4888722 :EIG01001: 2.4888952 2.4889083 2.4907368 2.4958620 2.4958913 :EIG01006: 2.4959163 2.4993666 2.4993971 2.4994309 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154536 -0.154536 2.00000000 :BAN00247: 247 -0.154521 -0.154521 2.00000000 :BAN00248: 248 -0.154505 -0.154505 2.00000000 :BAN00249: 249 -0.153841 -0.153841 2.00000000 :BAN00250: 250 -0.153799 -0.153799 2.00000000 :BAN00251: 251 -0.153757 -0.153757 2.00000000 :BAN00252: 252 -0.151678 -0.151678 2.00000000 :BAN00253: 253 -0.151663 -0.151663 2.00000000 :BAN00254: 254 -0.151647 -0.151647 2.00000000 :BAN00255: 255 -0.143227 -0.143227 2.00000000 :BAN00256: 256 -0.143226 -0.143226 2.00000000 :BAN00257: 257 0.263326 0.263326 0.00000000 :BAN00258: 258 0.335811 0.335811 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335961 0.335961 0.00000000 :BAN00261: 261 0.381403 0.381403 0.00000000 Energy to separate low and high energystates: -0.31776 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00063 0.00003 0.00018 0.00045 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164083 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00045 0.00003 -0.00036 -0.00009 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164093 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00063 -0.00003 0.00018 0.00045 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164083 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00045 -0.00003 -0.00036 -0.00009 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164093 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00063 0.00003 0.00018 0.00045 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164083 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ006: 0.00045 0.00003 -0.00036 -0.00009 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164093 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00063 -0.00003 0.00018 0.00045 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164083 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ008: 0.00045 -0.00003 -0.00036 -0.00009 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.163249 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0681 6.0464 0.0379 0.0086 2.0152 2.0156 2.0156 0.0152 0.0152 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ009: 0.01587 0.00001 -0.00807 -0.00780 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164962 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0686 6.0471 0.0383 0.0087 2.0159 2.0156 2.0156 0.0153 0.0154 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0667 -0.2368 0.0762 -0.2037 0.0352 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ010: -0.01639 0.00001 0.00806 0.00833 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164082 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00076 0.00000 0.00094 -0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164095 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ012: 0.00058 0.00000 -0.00112 0.00054 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164082 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00076 0.00000 -0.00045 0.00121 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164095 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ014: 0.00058 0.00000 0.00027 -0.00085 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164087 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00030 0.00000 0.00002 0.00029 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164090 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ016: 0.00012 0.00000 -0.00020 0.00007 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164087 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00011 -0.00314 -0.00005 0.00017 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164088 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ018: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00011 0.00315 -0.00005 0.00017 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164088 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ020: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164088 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00009 -0.00001 -0.00009 0.00018 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164088 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ022: -0.00009 0.00001 -0.00009 0.00018 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164088 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00009 0.00001 -0.00009 0.00018 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164088 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ024: -0.00009 -0.00001 -0.00009 0.00018 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164087 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00011 0.00000 -0.00010 0.00022 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164088 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ026: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164088 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164088 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ028: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00011 0.00000 -0.00010 0.00022 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164088 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ030: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164088 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164088 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ032: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400329 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00080 -0.00005 -0.00009 0.00089 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400319 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: -0.00026 0.00000 -0.00036 0.00062 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400320 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00030 0.00000 -0.00034 0.00064 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400320 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: -0.00029 0.00000 -0.00035 0.00064 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400320 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00030 0.00000 -0.00035 0.00064 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400320 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: -0.00029 0.00000 -0.00035 0.00064 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400320 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400320 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400320 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00031 -0.00271 -0.00034 0.00065 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.400320 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ042: -0.00029 0.00087 -0.00035 0.00064 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400320 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00031 0.00271 -0.00034 0.00065 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400320 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: -0.00029 -0.00087 -0.00035 0.00064 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400320 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00031 -0.00271 -0.00034 0.00065 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400320 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: -0.00029 0.00087 -0.00035 0.00064 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400320 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00031 0.00271 -0.00034 0.00065 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400320 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: -0.00029 -0.00087 -0.00035 0.00064 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400295 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00136 0.00000 -0.00580 0.00716 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400344 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: 0.00063 0.00000 0.00520 -0.00582 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400320 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00158 0.00000 0.00029 0.00129 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: 0.00086 0.00000 -0.00088 0.00002 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400295 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00136 0.00000 -0.00580 0.00716 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400344 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: 0.00063 0.00000 0.00520 -0.00582 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00158 0.00000 0.00029 0.00129 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: 0.00086 0.00000 -0.00088 0.00002 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400295 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00136 0.00815 0.00617 -0.00480 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400344 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: 0.00063 0.00818 -0.00680 0.00617 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400295 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00137 -0.00817 0.00618 -0.00481 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400344 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: 0.00064 -0.00819 -0.00681 0.00618 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400320 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00158 -0.00004 0.00031 0.00127 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: 0.00086 -0.00004 -0.00096 0.00011 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00158 0.00004 0.00031 0.00127 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: 0.00086 0.00004 -0.00097 0.00011 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.209569605 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 0.060 0.003 0.040 0.044 :1S 001: 1S -75.535278687 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.064 0.003 -0.047 -0.044 :1S 002: 1S -75.535056419 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.064 0.003 -0.047 0.044 :1S 003: 1S -75.535278839 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.060 0.003 0.041 -0.044 :1S 004: 1S -75.535056268 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.060 0.003 0.040 -0.044 :1S 005: 1S -75.535278842 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.064 0.003 -0.047 0.044 :1S 006: 1S -75.535056264 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.064 0.003 -0.047 -0.044 :1S 007: 1S -75.535278684 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.060 0.003 0.041 0.044 :1S 008: 1S -75.535056423 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 1.115 1.115 -0.003 0.000 :1S 009: 1S -75.535750251 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 1.130 1.130 -0.003 0.000 :1S 010: 1S -75.534480734 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.007 -0.006 -0.003 0.000 :1S 011: 1S -75.535285438 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.007 -0.006 -0.003 0.000 :1S 012: 1S -75.535049497 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.007 -0.006 -0.003 0.000 :1S 013: 1S -75.535285456 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.007 -0.006 -0.003 0.000 :1S 014: 1S -75.535049478 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.003 0.000 -0.003 0.000 :1S 015: 1S -75.535239117 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.003 0.000 -0.003 0.000 :1S 016: 1S -75.535195463 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.267 -0.267 -0.001 0.000 :1S 017: 1S -75.535218072 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.114 0.114 -0.003 0.000 :1S 018: 1S -75.535217024 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.267 -0.267 -0.005 0.000 :1S 019: 1S -75.535218071 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.114 0.114 -0.003 0.000 :1S 020: 1S -75.535217026 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.020 -0.020 -0.003 0.000 :1S 021: 1S -75.535217366 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.022 0.022 -0.003 0.000 :1S 022: 1S -75.535217152 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.020 -0.020 -0.003 0.000 :1S 023: 1S -75.535217366 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.022 0.022 -0.003 0.000 :1S 024: 1S -75.535217151 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.267 -0.267 -0.003 0.002 :1S 025: 1S -75.535218072 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.114 0.114 -0.003 0.000 :1S 026: 1S -75.535217024 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.020 -0.020 -0.003 0.000 :1S 027: 1S -75.535217366 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.022 0.022 -0.003 0.000 :1S 028: 1S -75.535217152 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.267 -0.267 -0.003 -0.002 :1S 029: 1S -75.535218072 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.114 0.114 -0.003 0.000 :1S 030: 1S -75.535217024 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.020 -0.020 -0.003 0.000 :1S 031: 1S -75.535217366 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.022 0.022 -0.003 0.000 :1S 032: 1S -75.535217152 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 2.485 -2.485 0.025 0.000 :1S 033: 1S -201.646071150 Ry :2S 033: 2S -18.028640949 Ry :2PP033: 2P* -13.622260376 Ry :2P 033: 2P -13.497590296 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.455 0.455 0.025 0.000 :1S 034: 1S -201.646075482 Ry :2S 034: 2S -18.028644592 Ry :2PP034: 2P* -13.622264092 Ry :2P 034: 2P -13.497594007 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.187 -0.185 0.025 0.000 :1S 035: 1S -201.646075813 Ry :2S 035: 2S -18.028644953 Ry :2PP035: 2P* -13.622264450 Ry :2P 035: 2P -13.497594365 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.226 0.225 0.025 0.000 :1S 036: 1S -201.646075536 Ry :2S 036: 2S -18.028644673 Ry :2PP036: 2P* -13.622264170 Ry :2P 036: 2P -13.497594085 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.187 -0.186 0.025 0.000 :1S 037: 1S -201.646075813 Ry :2S 037: 2S -18.028644953 Ry :2PP037: 2P* -13.622264449 Ry :2P 037: 2P -13.497594365 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.226 0.225 0.025 0.000 :1S 038: 1S -201.646075535 Ry :2S 038: 2S -18.028644672 Ry :2PP038: 2P* -13.622264169 Ry :2P 038: 2P -13.497594084 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.067 -0.062 0.025 0.000 :1S 039: 1S -201.646075699 Ry :2S 039: 2S -18.028644866 Ry :2PP039: 2P* -13.622264360 Ry :2P 039: 2P -13.497594276 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.067 0.062 0.025 0.000 :1S 040: 1S -201.646075506 Ry :2S 040: 2S -18.028644671 Ry :2PP040: 2P* -13.622264165 Ry :2P 040: 2P -13.497594080 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 0.278 -0.277 0.026 0.001 :1S 041: 1S -201.646076090 Ry :2S 041: 2S -18.028645231 Ry :2PP041: 2P* -13.622264727 Ry :2P 041: 2P -13.497594643 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 0.185 0.183 0.025 0.000 :1S 042: 1S -201.646075566 Ry :2S 042: 2S -18.028644703 Ry :2PP042: 2P* -13.622264200 Ry :2P 042: 2P -13.497594116 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.278 -0.277 0.024 0.001 :1S 043: 1S -201.646076089 Ry :2S 043: 2S -18.028645230 Ry :2PP043: 2P* -13.622264726 Ry :2P 043: 2P -13.497594642 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.185 0.183 0.025 0.000 :1S 044: 1S -201.646075566 Ry :2S 044: 2S -18.028644704 Ry :2PP044: 2P* -13.622264201 Ry :2P 044: 2P -13.497594116 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.278 -0.277 0.026 -0.001 :1S 045: 1S -201.646076090 Ry :2S 045: 2S -18.028645231 Ry :2PP045: 2P* -13.622264727 Ry :2P 045: 2P -13.497594643 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.185 0.183 0.025 0.000 :1S 046: 1S -201.646075566 Ry :2S 046: 2S -18.028644703 Ry :2PP046: 2P* -13.622264200 Ry :2P 046: 2P -13.497594116 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.278 -0.277 0.024 -0.001 :1S 047: 1S -201.646076089 Ry :2S 047: 2S -18.028645230 Ry :2PP047: 2P* -13.622264726 Ry :2P 047: 2P -13.497594642 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.185 0.183 0.025 0.000 :1S 048: 1S -201.646075566 Ry :2S 048: 2S -18.028644704 Ry :2PP048: 2P* -13.622264201 Ry :2P 048: 2P -13.497594116 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.728 0.396 0.025 0.611 :1S 049: 1S -201.646270110 Ry :2S 049: 2S -18.028840410 Ry :2PP049: 2P* -13.622459786 Ry :2P 049: 2P -13.497789709 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.731 0.396 0.025 -0.614 :1S 050: 1S -201.645881278 Ry :2S 050: 2S -18.028449187 Ry :2PP050: 2P* -13.622068812 Ry :2P 050: 2P -13.497398720 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.072 -0.005 0.025 0.067 :1S 051: 1S -201.646113611 Ry :2S 051: 2S -18.028683234 Ry :2PP051: 2P* -13.622302680 Ry :2P 051: 2P -13.497632598 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.071 -0.006 0.025 -0.066 :1S 052: 1S -201.646038014 Ry :2S 052: 2S -18.028606645 Ry :2PP052: 2P* -13.622226195 Ry :2P 052: 2P -13.497556108 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.728 0.396 0.025 -0.611 :1S 053: 1S -201.646270110 Ry :2S 053: 2S -18.028840410 Ry :2PP053: 2P* -13.622459786 Ry :2P 053: 2P -13.497789709 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.731 0.396 0.025 0.614 :1S 054: 1S -201.645881278 Ry :2S 054: 2S -18.028449187 Ry :2PP054: 2P* -13.622068812 Ry :2P 054: 2P -13.497398720 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.072 -0.005 0.025 -0.067 :1S 055: 1S -201.646113611 Ry :2S 055: 2S -18.028683234 Ry :2PP055: 2P* -13.622302680 Ry :2P 055: 2P -13.497632598 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.071 -0.006 0.025 0.066 :1S 056: 1S -201.646038014 Ry :2S 056: 2S -18.028606645 Ry :2PP056: 2P* -13.622226195 Ry :2P 056: 2P -13.497556108 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.748 0.395 0.635 0.000 :1S 057: 1S -201.646270007 Ry :2S 057: 2S -18.028840314 Ry :2PP057: 2P* -13.622459689 Ry :2P 057: 2P -13.497789611 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.709 0.396 -0.588 0.000 :1S 058: 1S -201.645881379 Ry :2S 058: 2S -18.028449280 Ry :2PP058: 2P* -13.622068906 Ry :2P 058: 2P -13.497398814 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.706 0.395 -0.585 0.000 :1S 059: 1S -201.646270039 Ry :2S 059: 2S -18.028840343 Ry :2PP059: 2P* -13.622459718 Ry :2P 059: 2P -13.497789641 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.751 0.396 0.638 0.000 :1S 060: 1S -201.645881362 Ry :2S 060: 2S -18.028449266 Ry :2PP060: 2P* -13.622068892 Ry :2P 060: 2P -13.497398799 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.092 -0.005 0.092 0.000 :1S 061: 1S -201.646113617 Ry :2S 061: 2S -18.028683240 Ry :2PP061: 2P* -13.622302686 Ry :2P 061: 2P -13.497632604 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.042 -0.006 -0.042 0.000 :1S 062: 1S -201.646038009 Ry :2S 062: 2S -18.028606640 Ry :2PP062: 2P* -13.622226190 Ry :2P 062: 2P -13.497556102 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.043 -0.005 -0.042 0.000 :1S 063: 1S -201.646113617 Ry :2S 063: 2S -18.028683239 Ry :2PP063: 2P* -13.622302685 Ry :2P 063: 2P -13.497632604 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.092 -0.006 0.091 0.000 :1S 064: 1S -201.646038007 Ry :2S 064: 2S -18.028606638 Ry :2PP064: 2P* -13.622226188 Ry :2P 064: 2P -13.497556100 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044774 0.000000 823.018015 873.062789 :RTO002: 2 50.047333 0.000000 823.017865 873.065198 :RTO003: 3 50.044774 0.000000 823.018015 873.062789 :RTO004: 4 50.047333 0.000000 823.017865 873.065198 :RTO005: 5 50.044774 0.000000 823.018015 873.062789 :RTO006: 6 50.047333 0.000000 823.017865 873.065198 :RTO007: 7 50.044774 0.000000 823.018015 873.062789 :RTO008: 8 50.047333 0.000000 823.017865 873.065198 :RTO009: 9 50.048155 0.000000 823.017851 873.066005 :RTO010: 10 50.047664 0.000000 823.017811 873.065475 :RTO011: 11 50.044814 0.000000 823.018013 873.062827 :RTO012: 12 50.047291 0.000000 823.017867 873.065158 :RTO013: 13 50.044814 0.000000 823.018013 873.062827 :RTO014: 14 50.047291 0.000000 823.017867 873.065158 :RTO015: 15 50.044395 0.000000 823.018037 873.062432 :RTO016: 16 50.043998 0.000000 823.018060 873.062058 :RTO017: 17 50.044202 0.000000 823.018048 873.062250 :RTO018: 18 50.044194 0.000000 823.018049 873.062242 :RTO019: 19 50.044202 0.000000 823.018048 873.062250 :RTO020: 20 50.044194 0.000000 823.018049 873.062243 :RTO021: 21 50.044197 0.000000 823.018048 873.062246 :RTO022: 22 50.044195 0.000000 823.018049 873.062244 :RTO023: 23 50.044197 0.000000 823.018048 873.062246 :RTO024: 24 50.044195 0.000000 823.018049 873.062244 :RTO025: 25 50.044202 0.000000 823.018048 873.062250 :RTO026: 26 50.044194 0.000000 823.018049 873.062243 :RTO027: 27 50.044197 0.000000 823.018048 873.062246 :RTO028: 28 50.044195 0.000000 823.018049 873.062244 :RTO029: 29 50.044202 0.000000 823.018048 873.062250 :RTO030: 30 50.044194 0.000000 823.018049 873.062243 :RTO031: 31 50.044197 0.000000 823.018048 873.062246 :RTO032: 32 50.044195 0.000000 823.018049 873.062244 :RTO033: 33 25.473588 0.000000 3536.577561 3562.051149 :RTO034: 34 25.473587 0.000000 3536.577569 3562.051156 :RTO035: 35 25.473586 0.000000 3536.577569 3562.051155 :RTO036: 36 25.473586 0.000000 3536.577569 3562.051155 :RTO037: 37 25.473586 0.000000 3536.577569 3562.051155 :RTO038: 38 25.473586 0.000000 3536.577569 3562.051155 :RTO039: 39 25.473585 0.000000 3536.577569 3562.051154 :RTO040: 40 25.473585 0.000000 3536.577569 3562.051154 :RTO041: 41 25.473586 0.000000 3536.577569 3562.051155 :RTO042: 42 25.473586 0.000000 3536.577569 3562.051155 :RTO043: 43 25.473586 0.000000 3536.577569 3562.051155 :RTO044: 44 25.473586 0.000000 3536.577569 3562.051155 :RTO045: 45 25.473586 0.000000 3536.577569 3562.051155 :RTO046: 46 25.473586 0.000000 3536.577569 3562.051155 :RTO047: 47 25.473586 0.000000 3536.577569 3562.051155 :RTO048: 48 25.473586 0.000000 3536.577569 3562.051155 :RTO049: 49 25.473559 0.000000 3536.577556 3562.051115 :RTO050: 50 25.473617 0.000000 3536.577583 3562.051200 :RTO051: 51 25.473582 0.000000 3536.577563 3562.051145 :RTO052: 52 25.473591 0.000000 3536.577575 3562.051165 :RTO053: 53 25.473559 0.000000 3536.577556 3562.051115 :RTO054: 54 25.473617 0.000000 3536.577583 3562.051200 :RTO055: 55 25.473582 0.000000 3536.577563 3562.051145 :RTO056: 56 25.473591 0.000000 3536.577575 3562.051165 :RTO057: 57 25.473558 0.000000 3536.577556 3562.051114 :RTO058: 58 25.473618 0.000000 3536.577582 3562.051200 :RTO059: 59 25.473559 0.000000 3536.577556 3562.051115 :RTO060: 60 25.473617 0.000000 3536.577583 3562.051200 :RTO061: 61 25.473582 0.000000 3536.577563 3562.051145 :RTO062: 62 25.473591 0.000000 3536.577575 3562.051165 :RTO063: 63 25.473582 0.000000 3536.577563 3562.051145 :RTO064: 64 25.473591 0.000000 3536.577575 3562.051165 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 6 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.232D-09 0.218D-09 0.276D-09 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 2.053E-08 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.478E-09 % :MIX : PRATT REGULARIZATION: 3.50E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36225096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.144 -0.011 -0.088 -0.113 partial forces :FOR002: 2.ATOM 0.179 -0.010 0.139 0.113 partial forces :FOR003: 3.ATOM 0.179 -0.011 0.138 -0.113 partial forces :FOR004: 4.ATOM 0.143 -0.010 -0.087 0.113 partial forces :FOR005: 5.ATOM 0.144 -0.011 -0.088 0.113 partial forces :FOR006: 6.ATOM 0.179 -0.010 0.139 -0.113 partial forces :FOR007: 7.ATOM 0.179 -0.011 0.138 0.113 partial forces :FOR008: 8.ATOM 0.143 -0.010 -0.087 -0.113 partial forces :FOR009: 9.ATOM 1.677 -1.677 0.027 0.000 partial forces :FOR010: 10.ATOM 1.677 -1.677 0.025 0.000 partial forces :FOR011: 11.ATOM 0.029 0.013 0.026 0.000 partial forces :FOR012: 12.ATOM 0.030 0.014 0.026 0.000 partial forces :FOR013: 13.ATOM 0.029 0.013 0.026 0.000 partial forces :FOR014: 14.ATOM 0.030 0.014 0.026 0.000 partial forces :FOR015: 15.ATOM 0.026 -0.002 0.026 0.000 partial forces :FOR016: 16.ATOM 0.026 -0.001 0.026 0.000 partial forces :FOR017: 17.ATOM 0.610 0.610 0.022 0.000 partial forces :FOR018: 18.ATOM 0.283 -0.282 0.026 0.000 partial forces :FOR019: 19.ATOM 0.609 0.608 0.029 0.000 partial forces :FOR020: 20.ATOM 0.283 -0.282 0.025 0.000 partial forces :FOR021: 21.ATOM 0.059 0.053 0.026 0.000 partial forces :FOR022: 22.ATOM 0.063 -0.057 0.026 0.000 partial forces :FOR023: 23.ATOM 0.059 0.053 0.025 0.000 partial forces :FOR024: 24.ATOM 0.062 -0.057 0.025 0.000 partial forces :FOR025: 25.ATOM 0.609 0.608 0.026 -0.003 partial forces :FOR026: 26.ATOM 0.283 -0.282 0.026 0.000 partial forces :FOR027: 27.ATOM 0.059 0.053 0.026 0.000 partial forces :FOR028: 28.ATOM 0.063 -0.057 0.026 0.000 partial forces :FOR029: 29.ATOM 0.609 0.608 0.026 0.003 partial forces :FOR030: 30.ATOM 0.283 -0.282 0.026 0.000 partial forces :FOR031: 31.ATOM 0.059 0.053 0.026 0.000 partial forces :FOR032: 32.ATOM 0.063 -0.057 0.026 0.000 partial forces :FOR033: 33.ATOM 1.117 -1.117 0.009 0.000 partial forces :FOR034: 34.ATOM 0.039 0.038 0.009 0.000 partial forces :FOR035: 35.ATOM 0.017 -0.014 0.009 0.000 partial forces :FOR036: 36.ATOM 0.020 0.018 0.009 0.000 partial forces :FOR037: 37.ATOM 0.017 -0.015 0.009 0.000 partial forces :FOR038: 38.ATOM 0.020 0.018 0.009 0.000 partial forces :FOR039: 39.ATOM 0.010 -0.005 0.009 0.000 partial forces :FOR040: 40.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR041: 41.ATOM 0.024 -0.022 0.009 0.000 partial forces :FOR042: 42.ATOM 0.016 0.013 0.009 0.000 partial forces :FOR043: 43.ATOM 0.024 -0.022 0.009 0.000 partial forces :FOR044: 44.ATOM 0.016 0.013 0.009 0.000 partial forces :FOR045: 45.ATOM 0.024 -0.022 0.009 0.000 partial forces :FOR046: 46.ATOM 0.016 0.013 0.009 0.000 partial forces :FOR047: 47.ATOM 0.024 -0.022 0.009 0.000 partial forces :FOR048: 48.ATOM 0.016 0.013 0.009 0.000 partial forces :FOR049: 49.ATOM 0.080 0.045 0.009 0.065 partial forces :FOR050: 50.ATOM 0.080 0.045 0.009 -0.065 partial forces :FOR051: 51.ATOM 0.010 -0.001 0.009 0.005 partial forces :FOR052: 52.ATOM 0.010 -0.001 0.009 -0.004 partial forces :FOR053: 53.ATOM 0.080 0.045 0.009 -0.065 partial forces :FOR054: 54.ATOM 0.080 0.045 0.009 0.065 partial forces :FOR055: 55.ATOM 0.010 -0.001 0.009 -0.005 partial forces :FOR056: 56.ATOM 0.010 -0.001 0.009 0.004 partial forces :FOR057: 57.ATOM 0.087 0.045 0.074 0.000 partial forces :FOR058: 58.ATOM 0.071 0.045 -0.055 0.000 partial forces :FOR059: 59.ATOM 0.070 0.044 -0.055 0.000 partial forces :FOR060: 60.ATOM 0.087 0.045 0.074 0.000 partial forces :FOR061: 61.ATOM 0.014 -0.001 0.014 0.000 partial forces :FOR062: 62.ATOM 0.004 -0.001 0.004 0.000 partial forces :FOR063: 63.ATOM 0.004 -0.001 0.004 0.000 partial forces :FOR064: 64.ATOM 0.013 -0.001 0.013 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.011 -0.088 -0.113 partial forces :FCA002: 2.ATOM -0.010 0.139 0.113 partial forces :FCA003: 3.ATOM -0.011 0.138 -0.113 partial forces :FCA004: 4.ATOM -0.010 -0.087 0.113 partial forces :FCA005: 5.ATOM -0.011 -0.088 0.113 partial forces :FCA006: 6.ATOM -0.010 0.139 -0.113 partial forces :FCA007: 7.ATOM -0.011 0.138 0.113 partial forces :FCA008: 8.ATOM -0.010 -0.087 -0.113 partial forces :FCA009: 9.ATOM -1.677 0.027 0.000 partial forces :FCA010: 10.ATOM -1.677 0.025 0.000 partial forces :FCA011: 11.ATOM 0.013 0.026 0.000 partial forces :FCA012: 12.ATOM 0.014 0.026 0.000 partial forces :FCA013: 13.ATOM 0.013 0.026 0.000 partial forces :FCA014: 14.ATOM 0.014 0.026 0.000 partial forces :FCA015: 15.ATOM -0.002 0.026 0.000 partial forces :FCA016: 16.ATOM -0.001 0.026 0.000 partial forces :FCA017: 17.ATOM 0.610 0.022 0.000 partial forces :FCA018: 18.ATOM -0.282 0.026 0.000 partial forces :FCA019: 19.ATOM 0.608 0.029 0.000 partial forces :FCA020: 20.ATOM -0.282 0.025 0.000 partial forces :FCA021: 21.ATOM 0.053 0.026 0.000 partial forces :FCA022: 22.ATOM -0.057 0.026 0.000 partial forces :FCA023: 23.ATOM 0.053 0.025 0.000 partial forces :FCA024: 24.ATOM -0.057 0.025 0.000 partial forces :FCA025: 25.ATOM 0.608 0.026 -0.003 partial forces :FCA026: 26.ATOM -0.282 0.026 0.000 partial forces :FCA027: 27.ATOM 0.053 0.026 0.000 partial forces :FCA028: 28.ATOM -0.057 0.026 0.000 partial forces :FCA029: 29.ATOM 0.608 0.026 0.003 partial forces :FCA030: 30.ATOM -0.282 0.026 0.000 partial forces :FCA031: 31.ATOM 0.053 0.026 0.000 partial forces :FCA032: 32.ATOM -0.057 0.026 0.000 partial forces :FCA033: 33.ATOM -1.117 0.009 0.000 partial forces :FCA034: 34.ATOM 0.038 0.009 0.000 partial forces :FCA035: 35.ATOM -0.014 0.009 0.000 partial forces :FCA036: 36.ATOM 0.018 0.009 0.000 partial forces :FCA037: 37.ATOM -0.015 0.009 0.000 partial forces :FCA038: 38.ATOM 0.018 0.009 0.000 partial forces :FCA039: 39.ATOM -0.005 0.009 0.000 partial forces :FCA040: 40.ATOM 0.005 0.009 0.000 partial forces :FCA041: 41.ATOM -0.022 0.009 0.000 partial forces :FCA042: 42.ATOM 0.013 0.009 0.000 partial forces :FCA043: 43.ATOM -0.022 0.009 0.000 partial forces :FCA044: 44.ATOM 0.013 0.009 0.000 partial forces :FCA045: 45.ATOM -0.022 0.009 0.000 partial forces :FCA046: 46.ATOM 0.013 0.009 0.000 partial forces :FCA047: 47.ATOM -0.022 0.009 0.000 partial forces :FCA048: 48.ATOM 0.013 0.009 0.000 partial forces :FCA049: 49.ATOM 0.045 0.009 0.065 partial forces :FCA050: 50.ATOM 0.045 0.009 -0.065 partial forces :FCA051: 51.ATOM -0.001 0.009 0.005 partial forces :FCA052: 52.ATOM -0.001 0.009 -0.004 partial forces :FCA053: 53.ATOM 0.045 0.009 -0.065 partial forces :FCA054: 54.ATOM 0.045 0.009 0.065 partial forces :FCA055: 55.ATOM -0.001 0.009 -0.005 partial forces :FCA056: 56.ATOM -0.001 0.009 0.004 partial forces :FCA057: 57.ATOM 0.045 0.074 0.000 partial forces :FCA058: 58.ATOM 0.045 -0.055 0.000 partial forces :FCA059: 59.ATOM 0.044 -0.055 0.000 partial forces :FCA060: 60.ATOM 0.045 0.074 0.000 partial forces :FCA061: 61.ATOM -0.001 0.014 0.000 partial forces :FCA062: 62.ATOM -0.001 0.004 0.000 partial forces :FCA063: 63.ATOM -0.001 0.004 0.000 partial forces :FCA064: 64.ATOM -0.001 0.013 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.011000000 -0.088000000 -0.113000000 partial forces :FGL002: 2.ATOM -0.010000000 0.139000000 0.113000000 partial forces :FGL003: 3.ATOM -0.011000000 0.138000000 -0.113000000 partial forces :FGL004: 4.ATOM -0.010000000 -0.087000000 0.113000000 partial forces :FGL005: 5.ATOM -0.011000000 -0.088000000 0.113000000 partial forces :FGL006: 6.ATOM -0.010000000 0.139000000 -0.113000000 partial forces :FGL007: 7.ATOM -0.011000000 0.138000000 0.113000000 partial forces :FGL008: 8.ATOM -0.010000000 -0.087000000 -0.113000000 partial forces :FGL009: 9.ATOM -1.677000000 0.027000000 0.000000000 partial forces :FGL010: 10.ATOM -1.677000000 0.025000000 0.000000000 partial forces :FGL011: 11.ATOM 0.013000000 0.026000000 0.000000000 partial forces :FGL012: 12.ATOM 0.014000000 0.026000000 0.000000000 partial forces :FGL013: 13.ATOM 0.013000000 0.026000000 0.000000000 partial forces :FGL014: 14.ATOM 0.014000000 0.026000000 0.000000000 partial forces :FGL015: 15.ATOM -0.002000000 0.026000000 0.000000000 partial forces :FGL016: 16.ATOM -0.001000000 0.026000000 0.000000000 partial forces :FGL017: 17.ATOM 0.610000000 0.022000000 0.000000000 partial forces :FGL018: 18.ATOM -0.282000000 0.026000000 0.000000000 partial forces :FGL019: 19.ATOM 0.608000000 0.029000000 0.000000000 partial forces :FGL020: 20.ATOM -0.282000000 0.025000000 0.000000000 partial forces :FGL021: 21.ATOM 0.053000000 0.026000000 0.000000000 partial forces :FGL022: 22.ATOM -0.057000000 0.026000000 0.000000000 partial forces :FGL023: 23.ATOM 0.053000000 0.025000000 0.000000000 partial forces :FGL024: 24.ATOM -0.057000000 0.025000000 0.000000000 partial forces :FGL025: 25.ATOM 0.608000000 0.026000000 -0.003000000 partial forces :FGL026: 26.ATOM -0.282000000 0.026000000 0.000000000 partial forces :FGL027: 27.ATOM 0.053000000 0.026000000 0.000000000 partial forces :FGL028: 28.ATOM -0.057000000 0.026000000 0.000000000 partial forces :FGL029: 29.ATOM 0.608000000 0.026000000 0.003000000 partial forces :FGL030: 30.ATOM -0.282000000 0.026000000 0.000000000 partial forces :FGL031: 31.ATOM 0.053000000 0.026000000 0.000000000 partial forces :FGL032: 32.ATOM -0.057000000 0.026000000 0.000000000 partial forces :FGL033: 33.ATOM -1.117000000 0.009000000 0.000000000 partial forces :FGL034: 34.ATOM 0.038000000 0.009000000 0.000000000 partial forces :FGL035: 35.ATOM -0.014000000 0.009000000 0.000000000 partial forces :FGL036: 36.ATOM 0.018000000 0.009000000 0.000000000 partial forces :FGL037: 37.ATOM -0.015000000 0.009000000 0.000000000 partial forces :FGL038: 38.ATOM 0.018000000 0.009000000 0.000000000 partial forces :FGL039: 39.ATOM -0.005000000 0.009000000 0.000000000 partial forces :FGL040: 40.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL041: 41.ATOM -0.022000000 0.009000000 0.000000000 partial forces :FGL042: 42.ATOM 0.013000000 0.009000000 0.000000000 partial forces :FGL043: 43.ATOM -0.022000000 0.009000000 0.000000000 partial forces :FGL044: 44.ATOM 0.013000000 0.009000000 0.000000000 partial forces :FGL045: 45.ATOM -0.022000000 0.009000000 0.000000000 partial forces :FGL046: 46.ATOM 0.013000000 0.009000000 0.000000000 partial forces :FGL047: 47.ATOM -0.022000000 0.009000000 0.000000000 partial forces :FGL048: 48.ATOM 0.013000000 0.009000000 0.000000000 partial forces :FGL049: 49.ATOM 0.045000000 0.009000000 0.065000000 partial forces :FGL050: 50.ATOM 0.045000000 0.009000000 -0.065000000 partial forces :FGL051: 51.ATOM -0.001000000 0.009000000 0.005000000 partial forces :FGL052: 52.ATOM -0.001000000 0.009000000 -0.004000000 partial forces :FGL053: 53.ATOM 0.045000000 0.009000000 -0.065000000 partial forces :FGL054: 54.ATOM 0.045000000 0.009000000 0.065000000 partial forces :FGL055: 55.ATOM -0.001000000 0.009000000 -0.005000000 partial forces :FGL056: 56.ATOM -0.001000000 0.009000000 0.004000000 partial forces :FGL057: 57.ATOM 0.045000000 0.074000000 0.000000000 partial forces :FGL058: 58.ATOM 0.045000000 -0.055000000 0.000000000 partial forces :FGL059: 59.ATOM 0.044000000 -0.055000000 0.000000000 partial forces :FGL060: 60.ATOM 0.045000000 0.074000000 0.000000000 partial forces :FGL061: 61.ATOM -0.001000000 0.014000000 0.000000000 partial forces :FGL062: 62.ATOM -0.001000000 0.004000000 0.000000000 partial forces :FGL063: 63.ATOM -0.001000000 0.004000000 0.000000000 partial forces :FGL064: 64.ATOM -0.001000000 0.013000000 0.000000000 partial forces --------- :ITE032: 32. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16074E+00 :EFG001: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= 0.00003 0.00001 -0.00069 0.00004 0.00004 -0.00069 0.00000 0.00000 0.00004 0.00021 0.00003 0.00000 0.00048 0.00000 0.00004 0.00003 0.00048 0.00000 0.00000 0.00021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0383 0.0403 -0.0439 0.1061 1.0000 -0.0336 1.0000 -0.1076 :ANG001: ANGLE WITH OLD X-AXIS = 3.2 :ETA001: ASYMM. ETA = 0.39440 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16090E+00 :EFG002: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= -0.00003 -0.00001 0.00051 0.00004 0.00004 0.00052 0.00000 0.00000 0.00004 -0.00039 -0.00003 0.00000 -0.00012 0.00000 0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00039 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0569 -0.0494 0.0429 -0.1096 1.0000 0.0616 1.0000 0.1068 :ANG002: ANGLE WITH OLD X-AXIS = 4.3 :ETA002: ASYMM. ETA = 0.52912 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16074E+00 :EFG003: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= -0.00003 -0.00001 -0.00069 -0.00004 0.00004 -0.00069 0.00000 0.00000 -0.00004 0.00021 -0.00003 0.00000 0.00021 0.00000 0.00004 -0.00003 0.00048 0.00000 0.00000 0.00048 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 0.0382 0.0438 1.0000 -0.1060 -0.0336 0.1075 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 3.2 :ETA003: ASYMM. ETA = 0.39424 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16090E+00 :EFG004: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= 0.00003 0.00001 0.00051 -0.00004 0.00004 0.00052 0.00000 0.00000 -0.00004 -0.00039 0.00003 0.00000 -0.00039 0.00000 0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 -0.0569 -0.0428 1.0000 0.1095 0.0616 -0.1066 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 4.3 :ETA004: ASYMM. ETA = 0.52930 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16074E+00 :EFG005: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= -0.00003 -0.00001 -0.00069 0.00004 -0.00004 -0.00069 0.00000 0.00000 0.00004 0.00021 -0.00003 0.00000 0.00048 0.00000 -0.00004 -0.00003 0.00048 0.00000 0.00000 0.00021 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0383 0.0403 -0.0439 -0.1061 1.0000 0.0336 1.0000 0.1076 :ANG005: ANGLE WITH OLD X-AXIS = 3.2 :ETA005: ASYMM. ETA = 0.39440 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16090E+00 :EFG006: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= 0.00003 0.00001 0.00051 0.00004 -0.00004 0.00052 0.00000 0.00000 0.00004 -0.00039 0.00003 0.00000 -0.00012 0.00000 -0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0569 -0.0494 0.0429 0.1096 1.0000 -0.0616 1.0000 -0.1068 :ANG006: ANGLE WITH OLD X-AXIS = 4.3 :ETA006: ASYMM. ETA = 0.52912 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16075E+00 :EFG007: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= 0.00003 0.00001 -0.00069 -0.00004 -0.00004 -0.00069 0.00000 0.00000 -0.00004 0.00021 0.00003 0.00000 0.00021 0.00000 -0.00004 0.00003 0.00048 0.00000 0.00000 0.00048 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 -0.0382 0.0438 1.0000 0.1060 0.0336 -0.1075 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 3.2 :ETA007: ASYMM. ETA = 0.39424 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16090E+00 :EFG008: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= -0.00003 -0.00001 0.00051 -0.00004 -0.00004 0.00052 0.00000 0.00000 -0.00004 -0.00039 -0.00003 0.00000 -0.00039 0.00000 -0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 0.0569 -0.0428 1.0000 -0.1095 -0.0616 0.1066 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 4.3 :ETA008: ASYMM. ETA = 0.52929 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16038E+00 :EFG009: EFG = 0.01540 *10**21 V / m**2 V20 TOT/SRF= -0.00655 -0.00002 V22 TOT/SRF= 0.01161 0.00004 V22M TOT/SRF= 0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01540 0.00001 0.00000 0.01540 0.00000 0.00000 0.00001 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 -0.00756 0.00000 0.00000 -0.00756 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 0.0 :ETA009: ASYMM. ETA = 0.01740 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16126E+00 :EFG010: EFG = -0.01587 *10**21 V / m**2 V20 TOT/SRF= 0.00698 0.00000 V22 TOT/SRF= -0.01183 -0.00002 V22M TOT/SRF= 0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01587 0.00001 0.00000 -0.01587 0.00000 0.00000 0.00001 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 0.00806 0.00000 0.00000 0.00806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 0.0 :ETA010: ASYMM. ETA = 0.01669 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16074E+00 :EFG011: EFG = 0.00105 *10**21 V / m**2 V20 TOT/SRF= -0.00019 -0.00004 V22 TOT/SRF= -0.00094 -0.00010 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00000 0.00105 0.00000 0.00000 0.00105 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 0.0 :ETA011: ASYMM. ETA = 0.58084 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16091E+00 :EFG012: EFG = -0.00123 *10**21 V / m**2 V20 TOT/SRF= 0.00050 0.00003 V22 TOT/SRF= 0.00094 0.00010 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 0.00058 0.00000 0.00000 0.00058 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 0.0 :ETA012: ASYMM. ETA = 0.05999 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16074E+00 :EFG013: EFG = 0.00131 *10**21 V / m**2 V20 TOT/SRF= 0.00114 0.00010 V22 TOT/SRF= -0.00017 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00000 -0.00049 0.00000 0.00000 0.00131 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 -0.00049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0001 -0.0001 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG013: ANGLE WITH OLD X-AXIS = 0.0 :ETA013: ASYMM. ETA = 0.25956 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16091E+00 :EFG014: EFG = -0.00096 *10**21 V / m**2 V20 TOT/SRF= -0.00083 -0.00011 V22 TOT/SRF= 0.00017 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 0.00031 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 0.0 :ETA014: ASYMM. ETA = 0.35451 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16080E+00 :EFG015: EFG = -0.00033 *10**21 V / m**2 V20 TOT/SRF= 0.00026 0.00001 V22 TOT/SRF= -0.00018 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.81692 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16085E+00 :EFG016: EFG = -0.00021 *10**21 V / m**2 V20 TOT/SRF= 0.00005 -0.00002 V22 TOT/SRF= 0.00018 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00015 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 -0.00021 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00006 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.42236 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16082E+00 :EFG017: EFG = -0.00339 *10**21 V / m**2 V20 TOT/SRF= 0.00014 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= -0.00331 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00331 0.00000 -0.00339 0.00000 0.00000 -0.00331 -0.00005 0.00000 0.00000 0.00323 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9913 0.0000 0.9913 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 44.7 :ETA017: ASYMM. ETA = 0.90244 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16082E+00 :EFG018: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00008 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00008 0.00000 -0.00017 0.00000 0.00000 -0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 0.9983 1.0000 0.0000 1.0000 -0.9983 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 45.0 :ETA018: ASYMM. ETA = 0.92260 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16082E+00 :EFG019: EFG = -0.00341 *10**21 V / m**2 V20 TOT/SRF= 0.00014 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= 0.00332 0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00332 0.00000 -0.00341 0.00000 0.00000 0.00332 -0.00005 0.00000 0.00000 0.00324 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.9914 0.0000 -0.9914 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 44.8 :ETA019: ASYMM. ETA = 0.90315 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16082E+00 :EFG020: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00008 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00008 0.00000 -0.00017 0.00000 0.00000 0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG -0.9980 1.0000 0.0000 1.0000 0.9980 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 134.9 :ETA020: ASYMM. ETA = 0.92921 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16082E+00 :EFG021: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00000 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9599 0.0000 0.9599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 43.8 :ETA021: ASYMM. ETA = 0.19884 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16082E+00 :EFG022: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00000 -0.00010 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG -0.9802 1.0000 0.0000 1.0000 0.9802 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 134.4 :ETA022: ASYMM. ETA = 0.18131 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16082E+00 :EFG023: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00000 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9596 0.0000 -0.9596 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 43.8 :ETA023: ASYMM. ETA = 0.19854 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16082E+00 :EFG024: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00000 -0.00010 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 0.9803 1.0000 0.0000 1.0000 -0.9803 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 45.6 :ETA024: ASYMM. ETA = 0.17997 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16082E+00 :EFG025: EFG = 0.00337 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00332 -0.00024 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00000 -0.00332 -0.00327 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000 -0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9522 0.0000 0.0003 0.0003 1.0000 0.9522 1.0000 -0.0003 :ANG025: ANGLE WITH OLD X-AXIS = 43.6 :ETA025: ASYMM. ETA = 0.93989 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16082E+00 :EFG026: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00008 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 -0.00008 -0.00011 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000 -0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2854 0.0108 -0.0118 -0.0003 1.0000 0.2854 1.0000 0.0034 :ANG026: ANGLE WITH OLD X-AXIS = 15.9 :ETA026: ASYMM. ETA = 0.12216 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16082E+00 :EFG027: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 -0.00002 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0663 -0.0053 0.0053 0.0000 1.0000 0.0663 1.0000 -0.0004 :ANG027: ANGLE WITH OLD X-AXIS = 3.8 :ETA027: ASYMM. ETA = 0.02782 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16082E+00 :EFG028: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00002 0.00018 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 0.0599 1.0000 -0.8152 0.0000 0.8181 1.0000 1.0000 -0.0599 0.0488 :ANG028: ANGLE WITH OLD X-AXIS = 87.3 :ETA028: ASYMM. ETA = 0.00068 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16082E+00 :EFG029: EFG = 0.00337 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00332 0.00024 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00000 0.00332 -0.00327 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000 0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 0.9522 0.0000 0.0003 -0.0003 1.0000 -0.9522 1.0000 0.0003 :ANG029: ANGLE WITH OLD X-AXIS = 43.6 :ETA029: ASYMM. ETA = 0.93989 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16082E+00 :EFG030: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00008 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00008 -0.00011 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000 0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.2854 0.0106 -0.0116 0.0003 1.0000 -0.2854 1.0000 -0.0033 :ANG030: ANGLE WITH OLD X-AXIS = 15.9 :ETA030: ASYMM. ETA = 0.12216 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16082E+00 :EFG031: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00002 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0663 -0.0063 0.0064 0.0000 1.0000 -0.0663 1.0000 0.0004 :ANG031: ANGLE WITH OLD X-AXIS = 3.8 :ETA031: ASYMM. ETA = 0.02782 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16082E+00 :EFG032: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 -0.00002 0.00018 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG -0.0599 1.0000 -0.8284 0.0000 0.8314 1.0000 1.0000 0.0599 -0.0496 :ANG032: ANGLE WITH OLD X-AXIS = 92.6 :ETA032: ASYMM. ETA = 0.00073 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24802E+00 :EFG033: EFG = 0.00087 *10**21 V / m**2 V20 TOT/SRF= 0.00075 -0.00002 V22 TOT/SRF= -0.00032 0.00003 V22M TOT/SRF= -0.00005 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00076 -0.00005 0.00000 -0.00076 0.00000 0.00000 -0.00005 -0.00011 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00087 0.00000 0.00000 0.00087 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0779 -0.0001 0.0779 1.0000 0.0001 0.0001 -0.0001 1.0000 :ANG033: ANGLE WITH OLD X-AXIS = 4.5 :ETA033: ASYMM. ETA = 0.75848 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24803E+00 :EFG034: EFG = 0.00062 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00005 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00026 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.00036 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0099 0.0000 -0.0099 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 0.6 :ETA034: ASYMM. ETA = 0.16224 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24803E+00 :EFG035: EFG = 0.00063 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 -0.00034 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 -0.0056 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG035: ANGLE WITH OLD X-AXIS = 0.3 :ETA035: ASYMM. ETA = 0.07092 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24803E+00 :EFG036: EFG = 0.00064 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 0.00064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0122 0.0000 -0.0122 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 0.7 :ETA036: ASYMM. ETA = 0.09755 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24803E+00 :EFG037: EFG = 0.00064 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 0.00064 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0087 0.0000 0.0087 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG037: ANGLE WITH OLD X-AXIS = 0.5 :ETA037: ASYMM. ETA = 0.08085 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24803E+00 :EFG038: EFG = 0.00063 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0092 0.0000 -0.0092 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 0.5 :ETA038: ASYMM. ETA = 0.09210 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24803E+00 :EFG039: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 -0.00032 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0039 0.0000 0.0039 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG039: ANGLE WITH OLD X-AXIS = 0.2 :ETA039: ASYMM. ETA = 0.01032 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24803E+00 :EFG040: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0324 0.0000 -0.0324 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 1.9 :ETA040: ASYMM. ETA = 0.00401 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24803E+00 :EFG041: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= -0.00275 -0.00004 V21 TOT/SRF= -0.00275 -0.00004 V21M TOT/SRF= 0.00002 0.00000 -0.00031 -0.00275 -0.00275 -0.00399 0.00000 0.00000 -0.00275 -0.00034 0.00002 0.00000 0.00386 0.00000 -0.00275 0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757 0.7494 -0.6587 1.0000 0.5901 -0.8581 -0.9723 :ANG041: ANGLE WITH OLD X-AXIS = 45.4 :ETA041: ASYMM. ETA = 0.93729 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24803E+00 :EFG042: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00088 0.00001 V21 TOT/SRF= 0.00088 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00088 0.00088 -0.00140 0.00000 0.00000 0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.7764 0.4920 -0.8354 0.4110 1.0000 -0.4330 1.0000 -0.7930 :ANG042: ANGLE WITH OLD X-AXIS = 42.6 :ETA042: ASYMM. ETA = 0.87817 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24803E+00 :EFG043: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= 0.00275 0.00004 V21 TOT/SRF= -0.00275 -0.00004 V21M TOT/SRF= -0.00002 0.00000 -0.00031 0.00275 -0.00275 -0.00399 0.00000 0.00000 0.00275 -0.00034 -0.00002 0.00000 0.00387 0.00000 -0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757 -0.7496 0.6589 1.0000 0.5899 -0.8579 0.9730 :ANG043: ANGLE WITH OLD X-AXIS = 45.4 :ETA043: ASYMM. ETA = 0.93713 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24803E+00 :EFG044: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00088 -0.00001 V21 TOT/SRF= 0.00088 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00088 0.00088 -0.00140 0.00000 0.00000 -0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.7768 -0.4921 0.8357 -0.4116 1.0000 -0.4328 1.0000 0.7938 :ANG044: ANGLE WITH OLD X-AXIS = 42.6 :ETA044: ASYMM. ETA = 0.87748 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24803E+00 :EFG045: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= -0.00275 -0.00004 V21 TOT/SRF= 0.00275 0.00004 V21M TOT/SRF= -0.00002 0.00000 -0.00031 -0.00275 0.00275 -0.00399 0.00000 0.00000 -0.00275 -0.00034 -0.00002 0.00000 0.00386 0.00000 0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757 0.7494 -0.6587 1.0000 -0.5901 0.8581 0.9723 :ANG045: ANGLE WITH OLD X-AXIS = 45.4 :ETA045: ASYMM. ETA = 0.93729 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24803E+00 :EFG046: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00088 0.00001 V21 TOT/SRF= -0.00088 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00088 -0.00088 -0.00140 0.00000 0.00000 0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 -0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7764 0.4920 -0.8354 -0.4110 1.0000 0.4330 1.0000 0.7930 :ANG046: ANGLE WITH OLD X-AXIS = 42.6 :ETA046: ASYMM. ETA = 0.87817 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24803E+00 :EFG047: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= 0.00275 0.00004 V21 TOT/SRF= 0.00275 0.00004 V21M TOT/SRF= 0.00002 0.00000 -0.00031 0.00275 0.00275 -0.00399 0.00000 0.00000 0.00275 -0.00034 0.00002 0.00000 0.00387 0.00000 0.00275 0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757 -0.7496 0.6589 1.0000 -0.5899 0.8579 -0.9730 :ANG047: ANGLE WITH OLD X-AXIS = 45.4 :ETA047: ASYMM. ETA = 0.93713 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24803E+00 :EFG048: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00088 -0.00001 V21 TOT/SRF= -0.00088 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00088 -0.00088 -0.00140 0.00000 0.00000 -0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 -0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7768 -0.4921 0.8357 0.4116 1.0000 0.4328 1.0000 -0.7938 :ANG048: ANGLE WITH OLD X-AXIS = 42.6 :ETA048: ASYMM. ETA = 0.87748 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24783E+00 :EFG049: EFG = 0.01225 *10**21 V / m**2 V20 TOT/SRF= 0.00627 0.00007 V22 TOT/SRF= 0.00224 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00826 0.00009 V21M TOT/SRF= 0.00000 0.00000 -0.00139 0.00000 0.00826 0.01225 0.00000 0.00000 0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000 0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586 MAIN DIRECTIONS OF THE EFG 0.6060 1.0000 0.0010 0.0000 -0.0014 1.0000 1.0000 -0.6060 -0.0006 :ANG049: ANGLE WITH OLD X-AXIS = 58.8 :ETA049: ASYMM. ETA = 0.04360 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24822E+00 :EFG050: EFG = -0.01155 *10**21 V / m**2 V20 TOT/SRF= -0.00512 -0.00007 V22 TOT/SRF= -0.00230 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00829 0.00009 V21M TOT/SRF= 0.00000 0.00000 0.00066 0.00000 0.00829 -0.01155 0.00000 0.00000 0.00000 0.00526 0.00000 0.00000 0.00629 0.00000 0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526 MAIN DIRECTIONS OF THE EFG -0.6795 1.0000 -0.0005 0.0000 0.0008 1.0000 1.0000 0.6795 -0.0004 :ANG050: ANGLE WITH OLD X-AXIS = 124.2 :ETA050: ASYMM. ETA = 0.08954 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24799E+00 :EFG051: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00001 V22 TOT/SRF= -0.00095 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00000 -0.00004 -0.00160 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00130 0.00000 -0.00004 0.00000 0.00130 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0128 0.0000 0.0000 0.0000 1.0000 0.0128 1.0000 0.0000 :ANG051: ANGLE WITH OLD X-AXIS = 0.7 :ETA051: ASYMM. ETA = 0.62545 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24807E+00 :EFG052: EFG = -0.00089 *10**21 V / m**2 V20 TOT/SRF= 0.00001 -0.00001 V22 TOT/SRF= 0.00089 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 0.00000 -0.00004 0.00088 0.00000 0.00000 0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0430 0.0000 0.0000 0.0000 1.0000 -0.0430 1.0000 0.0000 :ANG052: ANGLE WITH OLD X-AXIS = 2.5 :ETA052: ASYMM. ETA = 0.98632 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24783E+00 :EFG053: EFG = 0.01225 *10**21 V / m**2 V20 TOT/SRF= 0.00627 0.00007 V22 TOT/SRF= 0.00224 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00826 -0.00009 V21M TOT/SRF= 0.00000 0.00000 -0.00139 0.00000 -0.00826 0.01225 0.00000 0.00000 0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000 -0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586 MAIN DIRECTIONS OF THE EFG -0.6060 1.0000 0.0010 0.0000 -0.0014 1.0000 1.0000 0.6060 0.0006 :ANG053: ANGLE WITH OLD X-AXIS = 121.2 :ETA053: ASYMM. ETA = 0.04360 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24822E+00 :EFG054: EFG = -0.01155 *10**21 V / m**2 V20 TOT/SRF= -0.00512 -0.00007 V22 TOT/SRF= -0.00230 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00829 -0.00009 V21M TOT/SRF= 0.00000 0.00000 0.00066 0.00000 -0.00829 -0.01155 0.00000 0.00000 0.00000 0.00526 0.00000 0.00000 0.00629 0.00000 -0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526 MAIN DIRECTIONS OF THE EFG 0.6795 1.0000 -0.0005 0.0000 0.0008 1.0000 1.0000 -0.6795 0.0004 :ANG054: ANGLE WITH OLD X-AXIS = 55.8 :ETA054: ASYMM. ETA = 0.08954 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24799E+00 :EFG055: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00001 V22 TOT/SRF= -0.00095 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00000 0.00004 -0.00160 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00130 0.00000 0.00004 0.00000 0.00130 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0128 0.0000 0.0000 0.0000 1.0000 -0.0128 1.0000 0.0000 :ANG055: ANGLE WITH OLD X-AXIS = 0.7 :ETA055: ASYMM. ETA = 0.62545 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24807E+00 :EFG056: EFG = -0.00089 *10**21 V / m**2 V20 TOT/SRF= 0.00001 -0.00001 V22 TOT/SRF= 0.00089 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 0.00000 0.00004 0.00088 0.00000 0.00000 0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0430 0.0000 0.0000 0.0000 1.0000 0.0430 1.0000 0.0000 :ANG056: ANGLE WITH OLD X-AXIS = 2.5 :ETA056: ASYMM. ETA = 0.98632 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24783E+00 :EFG057: EFG = 0.01152 *10**21 V / m**2 V20 TOT/SRF= -0.00422 -0.00005 V22 TOT/SRF= -0.00382 -0.00005 V22M TOT/SRF= 0.00825 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00139 0.00825 0.00000 0.01152 0.00000 0.00000 0.00825 0.00626 0.00000 0.00000 -0.00666 0.00000 0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487 MAIN DIRECTIONS OF THE EFG 0.6388 1.0000 0.0000 1.0000 -0.6388 0.0000 0.0000 0.0000 1.0000 :ANG057: ANGLE WITH OLD X-AXIS = 57.4 :ETA057: ASYMM. ETA = 0.15523 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24822E+00 :EFG058: EFG = -0.01221 *10**21 V / m**2 V20 TOT/SRF= 0.00539 0.00005 V22 TOT/SRF= 0.00377 0.00005 V22M TOT/SRF= 0.00828 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00066 0.00828 0.00000 -0.01221 0.00000 0.00000 0.00828 -0.00689 0.00000 0.00000 0.00598 0.00000 0.00000 0.00000 0.00623 0.00000 0.00000 0.00623 MAIN DIRECTIONS OF THE EFG -0.6433 1.0000 0.0000 1.0000 0.6433 0.0000 0.0000 0.0000 1.0000 :ANG058: ANGLE WITH OLD X-AXIS = 122.8 :ETA058: ASYMM. ETA = 0.02008 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24783E+00 :EFG059: EFG = 0.01154 *10**21 V / m**2 V20 TOT/SRF= -0.00422 -0.00005 V22 TOT/SRF= -0.00383 -0.00005 V22M TOT/SRF= -0.00826 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00139 -0.00826 0.00000 0.01154 0.00000 0.00000 -0.00826 0.00627 0.00000 0.00000 -0.00667 0.00000 0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487 MAIN DIRECTIONS OF THE EFG -0.6386 1.0000 0.0000 1.0000 0.6386 0.0000 0.0000 0.0000 1.0000 :ANG059: ANGLE WITH OLD X-AXIS = 122.6 :ETA059: ASYMM. ETA = 0.15557 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24822E+00 :EFG060: EFG = -0.01223 *10**21 V / m**2 V20 TOT/SRF= 0.00540 0.00005 V22 TOT/SRF= 0.00378 0.00005 V22M TOT/SRF= -0.00829 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00067 -0.00829 0.00000 -0.01223 0.00000 0.00000 -0.00829 -0.00690 0.00000 0.00000 0.00600 0.00000 0.00000 0.00000 0.00623 0.00000 0.00000 0.00623 MAIN DIRECTIONS OF THE EFG 0.6429 1.0000 0.0000 1.0000 -0.6429 0.0000 0.0000 0.0000 1.0000 :ANG060: ANGLE WITH OLD X-AXIS = 57.3 :ETA060: ASYMM. ETA = 0.01941 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24799E+00 :EFG061: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00111 0.00001 V22 TOT/SRF= -0.00096 -0.00001 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 -0.00004 0.00000 -0.00160 0.00000 0.00000 -0.00004 0.00032 0.00000 0.00000 0.00032 0.00000 0.00000 0.00000 0.00128 0.00000 0.00000 0.00128 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0194 0.0000 0.0194 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG061: ANGLE WITH OLD X-AXIS = 1.1 :ETA061: ASYMM. ETA = 0.60095 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24807E+00 :EFG062: EFG = -0.00097 *10**21 V / m**2 V20 TOT/SRF= 0.00008 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 -0.00004 0.00000 0.00088 0.00000 0.00000 -0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0204 0.0000 -0.0204 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG062: ANGLE WITH OLD X-AXIS = 1.2 :ETA062: ASYMM. ETA = 0.81448 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24799E+00 :EFG063: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00111 0.00001 V22 TOT/SRF= -0.00096 -0.00001 V22M TOT/SRF= 0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00004 0.00000 -0.00160 0.00000 0.00000 0.00004 0.00032 0.00000 0.00000 0.00032 0.00000 0.00000 0.00000 0.00128 0.00000 0.00000 0.00128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0193 0.0000 -0.0193 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG063: ANGLE WITH OLD X-AXIS = 1.1 :ETA063: ASYMM. ETA = 0.60087 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24807E+00 :EFG064: EFG = -0.00097 *10**21 V / m**2 V20 TOT/SRF= 0.00008 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 0.00004 0.00000 0.00088 0.00000 0.00000 0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0203 0.0000 0.0203 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG064: ANGLE WITH OLD X-AXIS = 1.2 :ETA064: ASYMM. ETA = 0.81404 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.203 -0.014 -0.128 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.244 -0.013 0.186 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.243 -0.014 0.185 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.203 -0.013 -0.128 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.203 -0.014 -0.128 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.244 -0.013 0.186 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.243 -0.014 0.185 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.203 -0.013 -0.128 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 2.792 -2.792 0.030 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 2.807 -2.807 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.035 0.019 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.035 0.020 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.035 0.019 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.035 0.020 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.029 -0.002 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.029 -0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.877 0.877 0.023 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.397 -0.396 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.876 0.875 0.034 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.397 -0.396 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.079 0.073 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.084 -0.079 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.078 0.073 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.084 -0.079 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.876 0.875 0.029 -0.005 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.397 -0.396 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.079 0.073 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.084 -0.079 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.876 0.875 0.029 0.005 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.397 -0.396 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.079 0.073 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.084 -0.079 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 1.368 1.368 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.417 -0.417 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.172 0.171 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.207 -0.207 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.172 0.171 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.207 -0.207 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.059 0.057 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.060 -0.057 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 0.256 0.255 -0.017 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 0.170 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.256 0.255 -0.015 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.171 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.256 0.255 -0.017 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.171 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.255 0.255 -0.015 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.171 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.649 -0.351 -0.016 -0.546 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.652 -0.351 -0.016 0.549 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.064 0.004 -0.016 -0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.064 0.005 -0.016 0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.649 -0.351 -0.016 0.546 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.652 -0.351 -0.016 -0.549 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.064 0.004 -0.016 0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.064 0.005 -0.016 -0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.662 -0.350 -0.561 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.638 -0.351 0.533 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.635 -0.351 0.530 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.665 -0.351 -0.564 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.078 0.004 -0.078 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.046 0.005 0.046 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.046 0.004 0.046 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.078 0.005 -0.078 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985494E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985494E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213189E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213189E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213189E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213189E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216243E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216243E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212451E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212451E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213185E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213185E-04 :DEN : DENSITY INTEGRAL = -17782.20130611 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12294 -0.47255 -0.65039 v5,v5c,v5x -1.12269 -0.47230 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377066 -3.7372281 -3.7372202 -3.7372094 -3.7372065 :EIG00006: -3.7372041 -3.7372007 -3.7371632 -3.7371541 -3.7371451 :EIG00011: -3.7371417 -3.7371416 -3.7371379 -3.7371373 -3.7371358 :EIG00016: -3.7371342 -3.7371321 -3.7371312 -3.7371291 -3.7371289 :EIG00021: -3.7371276 -3.7371275 -3.7371205 -3.7371198 -3.7371048 :EIG00026: -3.7370368 -3.7370333 -3.7370309 -3.7370307 -3.7370210 :EIG00031: -3.7370174 -3.7364994 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:EIG00261: 0.3814027 0.3818630 0.3819298 0.3820090 0.4178938 :EIG00266: 0.4178971 0.4179004 0.4186238 0.4187150 0.4187954 :EIG00271: 0.4272581 0.4272791 0.4272939 0.4525422 0.4525692 :EIG00276: 0.4526350 0.4526397 0.4527054 0.4527299 0.4770057 :EIG00281: 0.4770459 0.4770864 0.4775268 0.4775920 0.4776375 :EIG00286: 0.4835420 0.4836437 0.4836579 0.4836682 0.4836786 :EIG00291: 0.4837835 0.5115172 0.5115501 0.5115770 0.5288372 :EIG00296: 0.5288480 0.5289492 0.5289508 0.5290518 0.5290633 :EIG00301: 0.5469825 0.5470362 0.5470903 0.5566457 0.5566884 :EIG00306: 0.5567650 0.5567672 0.5568426 0.5568891 0.5727009 :EIG00311: 0.5727544 0.5728065 0.5753406 0.5753716 0.5753963 :EIG00316: 0.5848043 0.5849204 0.5849384 0.5849422 0.5849573 :EIG00321: 0.5850694 0.5938152 0.5938341 0.5938549 0.5957432 :EIG00326: 0.5957590 0.5958448 0.5958516 0.5959422 0.5959577 :EIG00331: 0.6022312 0.6022698 0.6023027 0.6045013 0.6123100 :EIG00336: 0.6123224 0.6123386 0.6330627 0.6330899 0.6331060 :EIG00341: 0.6333714 0.6507939 0.6508282 0.6508421 0.6512180 :EIG00346: 0.6512236 0.6512524 0.6694107 0.6694168 0.6793156 :EIG00351: 0.6793321 0.6793546 0.6829002 0.6829026 0.6829043 :EIG00356: 0.6864183 0.6864401 0.7026560 0.7026721 0.7026879 :EIG00361: 0.7174207 0.7174324 0.7174330 0.7268802 0.7269553 :EIG00366: 0.7269786 0.7269799 0.7270028 0.7270791 0.7292391 :EIG00371: 0.7292589 0.7292753 0.7378148 0.7378591 0.7378943 :EIG00376: 0.7379055 0.7379488 0.7379961 0.7613550 0.7613606 :EIG00381: 0.7613670 0.7763985 0.7764313 0.7764641 0.7941629 :EIG00386: 0.7942015 0.7942439 0.8080888 0.8081057 0.8325247 :EIG00391: 0.8325881 0.8326571 0.8460818 0.8460893 0.8460989 :EIG00396: 0.8606459 0.8607608 0.8608050 0.8608097 0.8608470 :EIG00401: 0.8609638 0.8626326 0.8626567 0.8626824 0.8924146 :EIG00406: 0.8924815 0.8925250 0.8929064 0.8929183 0.8929561 :EIG00411: 0.9048911 0.9048970 0.9049588 0.9049663 0.9050265 :EIG00416: 0.9050320 0.9231090 0.9231293 0.9271181 0.9271991 :EIG00421: 0.9273037 0.9274166 0.9274274 0.9274425 0.9395760 :EIG00426: 0.9396404 0.9397022 0.9530467 0.9530626 0.9530842 :EIG00431: 0.9582207 1.0124845 1.0198934 1.0199075 1.0199342 :EIG00436: 1.0199396 1.0199651 1.0199820 1.0319207 1.0319922 :EIG00441: 1.0320500 1.0320649 1.0321351 1.0321985 1.0352502 :EIG00446: 1.0352880 1.0353372 1.0364323 1.0364567 1.0364869 :EIG00451: 1.0373277 1.0373542 1.0373782 1.0555934 1.0555957 :EIG00456: 1.0555988 1.0612115 1.0612321 1.0612942 1.0612975 :EIG00461: 1.0613608 1.0613763 1.0701210 1.0701230 1.0701395 :EIG00466: 1.0701404 1.0701565 1.0701599 1.0804458 1.0804710 :EIG00471: 1.0804912 1.0930661 1.0931060 1.0931356 1.0951211 :EIG00476: 1.0998882 1.0999097 1.0999289 1.1062428 1.1062977 :EIG00481: 1.1063525 1.1286954 1.1287495 1.1287961 1.1318449 :EIG00486: 1.1318745 1.1319058 1.1494237 1.1494617 1.1494955 :EIG00491: 1.1494977 1.1495323 1.1495683 1.1647815 1.1647996 :EIG00496: 1.1768357 1.1769155 1.1769745 1.1815378 1.1816149 :EIG00501: 1.1816841 1.1816873 1.1817564 1.1818442 1.1999938 :EIG00506: 1.2000466 1.2000948 1.2051129 1.2051545 1.2051979 :EIG00511: 1.2150284 1.2161137 1.2161239 1.2161343 1.2182182 :EIG00516: 1.2182373 1.2182607 1.2185668 1.2186143 1.2186416 :EIG00521: 1.2397443 1.2397743 1.2398077 1.2453838 1.2454408 :EIG00526: 1.2454937 1.2483779 1.2484481 1.2485181 1.2613989 :EIG00531: 1.2615424 1.2615480 1.2615508 1.2615556 1.2616998 :EIG00536: 1.2670674 1.2670979 1.2671597 1.2671691 1.2672268 :EIG00541: 1.2672583 1.2694279 1.2694566 1.2737203 1.2737564 :EIG00546: 1.2737877 1.2764847 1.2765103 1.2765240 1.2867059 :EIG00551: 1.2867829 1.2868532 1.2999952 1.3000544 1.3001175 :EIG00556: 1.3375526 1.3376629 1.3376750 1.3376805 1.3376983 :EIG00561: 1.3378058 1.3435128 1.3435195 1.3435656 1.3435704 :EIG00566: 1.3436186 1.3436271 1.3513928 1.3514055 1.3514101 :EIG00571: 1.3559675 1.3559903 1.3560158 1.3747039 1.3748167 :EIG00576: 1.3749300 1.4031072 1.4031359 1.4031876 1.4032031 :EIG00581: 1.4032354 1.4032417 1.4034498 1.4034704 1.4035088 :EIG00586: 1.4096467 1.4097047 1.4097607 1.4156837 1.4157444 :EIG00591: 1.4158076 1.4225058 1.4225398 1.4225798 1.4388780 :EIG00596: 1.4388854 1.4388887 1.4544631 1.4544946 1.4545383 :EIG00601: 1.4580264 1.4580328 1.4580391 1.4636043 1.4636320 :EIG00606: 1.4637138 1.4637162 1.4637848 1.4638226 1.4655568 :EIG00611: 1.4656454 1.4657393 1.4727256 1.4727405 1.4757190 :EIG00616: 1.4962913 1.4963936 1.4965039 1.5146982 1.5147685 :EIG00621: 1.5148431 1.5179015 1.5179314 1.5179452 1.5184244 :EIG00626: 1.5184489 1.5184535 1.5365208 1.5365462 1.5366188 :EIG00631: 1.5366281 1.5367046 1.5367290 1.5596118 1.5596773 :EIG00636: 1.5597375 1.5597475 1.5598035 1.5598717 1.5662340 :EIG00641: 1.5662586 1.5662827 1.5985874 1.6061937 1.6062374 :EIG00646: 1.6062854 1.6197665 1.6198264 1.6198684 1.6198777 :EIG00651: 1.6199201 1.6199741 1.6319278 1.6319522 1.6319791 :EIG00656: 1.6343431 1.6344164 1.6344725 1.6442243 1.6443307 :EIG00661: 1.6443721 1.6443759 1.6444147 1.6445186 1.6484238 :EIG00666: 1.6484419 1.6484514 1.6501797 1.6502107 1.6502452 :EIG00671: 1.6703161 1.6703481 1.6703809 1.6725820 1.6725975 :EIG00676: 1.6726911 1.6726934 1.6727958 1.6728083 1.6894619 :EIG00681: 1.6998753 1.6998964 1.7092738 1.7092935 1.7093706 :EIG00686: 1.7093801 1.7094418 1.7094682 1.7108720 1.7109364 :EIG00691: 1.7110105 1.7142003 1.7142299 1.7142482 1.7206444 :EIG00696: 1.7206626 1.7206821 1.7398382 1.7399198 1.7399984 :EIG00701: 1.7659360 1.7660106 1.7660701 1.7742856 1.7742924 :EIG00706: 1.7742986 1.8064336 1.8064511 1.8064968 1.8065058 :EIG00711: 1.8065461 1.8065678 1.8101192 1.8101322 1.8101411 :EIG00716: 1.8154368 1.8154864 1.8155425 1.8161268 1.8161473 :EIG00721: 1.8161683 1.8229561 1.8230025 1.8230280 1.8246390 :EIG00726: 1.8246459 1.8246618 1.8287482 1.8287634 1.8287941 :EIG00731: 1.8288022 1.8288280 1.8288450 1.8385561 1.8385693 :EIG00736: 1.8422772 1.8422800 1.8422829 1.8555328 1.8555933 :EIG00741: 1.8556214 1.8556275 1.8556560 1.8557132 1.8670952 :EIG00746: 1.8671401 1.8671700 1.8895388 1.8895616 1.8895781 :EIG00751: 1.8952171 1.8952416 1.8952816 1.8952831 1.8953252 :EIG00756: 1.8953464 1.9121321 1.9121505 1.9121508 1.9219690 :EIG00761: 1.9219709 1.9220015 1.9230618 1.9230657 1.9230681 :EIG00766: 1.9244004 1.9244145 1.9244345 1.9322950 1.9323859 :EIG00771: 1.9324730 1.9341686 1.9341872 1.9355605 1.9355676 :EIG00776: 1.9356061 1.9356175 1.9356576 1.9356646 1.9548798 :EIG00781: 1.9549349 1.9549483 1.9549517 1.9549679 1.9550251 :EIG00786: 1.9651245 1.9651487 1.9652244 1.9652248 1.9653014 :EIG00791: 1.9653296 1.9717965 1.9903261 1.9903668 1.9904109 :EIG00796: 1.9959125 1.9959755 1.9960102 1.9974697 1.9975489 :EIG00801: 1.9975703 2.0318318 2.0319358 2.0320277 2.0511353 :EIG00806: 2.0660059 2.0660460 2.0660842 2.0732672 2.0733081 :EIG00811: 2.0733616 2.0733732 2.0734121 2.0734509 2.0735420 :EIG00816: 2.0735673 2.0735757 2.0778227 2.0778481 2.0778682 :EIG00821: 2.0798006 2.0798168 2.0798423 2.0812120 2.0812413 :EIG00826: 2.0812814 2.0910329 2.0910943 2.0911225 2.0911315 :EIG00831: 2.0911621 2.0912235 2.1074476 2.1074589 2.1074720 :EIG00836: 2.1124511 2.1124937 2.1125278 2.1144365 2.1203172 :EIG00841: 2.1203819 2.1204275 2.1204294 2.1204722 2.1204958 :EIG00846: 2.1219086 2.1219822 2.1220820 2.1343693 2.1343873 :EIG00851: 2.1599294 2.1599996 2.1600161 2.1600215 2.1600413 :EIG00856: 2.1600954 2.1623489 2.1623827 2.1624310 2.1725910 :EIG00861: 2.1726802 2.1727138 2.1727860 2.1728731 2.1817188 :EIG00866: 2.1817624 2.1817955 2.1919386 2.1919627 2.1920233 :EIG00871: 2.1920258 2.1920883 2.1921099 2.2029104 2.2029966 :EIG00876: 2.2030903 2.2053175 2.2054325 2.2055361 2.2202801 :EIG00881: 2.2203389 2.2203905 2.2334523 2.2335020 2.2335536 :EIG00886: 2.2408058 2.2408602 2.2408894 2.2408949 2.2409201 :EIG00891: 2.2409724 2.2482285 2.2482637 2.2483013 2.2601683 :EIG00896: 2.2602304 2.2602787 2.2679405 2.2679461 2.2679560 :EIG00901: 2.2729759 2.2730172 2.2732084 2.2732710 2.2733495 :EIG00906: 2.2825473 2.2826064 2.2826665 2.2910114 2.2965813 :EIG00911: 2.2966031 2.2966436 2.2966457 2.2966855 2.2967119 :EIG00916: 2.3000540 2.3000821 2.3001737 2.3001783 2.3002705 :EIG00921: 2.3003023 2.3094454 2.3094729 2.3094990 2.3274738 :EIG00926: 2.3274810 2.3274888 2.3439498 2.3439966 2.3440399 :EIG00931: 2.3706596 2.3707953 2.3709153 2.3756425 2.3756767 :EIG00936: 2.3757162 2.3775664 2.3787189 2.3787626 2.3788226 :EIG00941: 2.3847516 2.3847888 2.3848328 2.3871013 2.3871140 :EIG00946: 2.3871242 2.3972387 2.3972433 2.3972511 2.4000543 :EIG00951: 2.4001818 2.4003002 2.4052351 2.4052608 2.4052969 :EIG00956: 2.4052988 2.4053346 2.4053660 2.4150101 2.4150164 :EIG00961: 2.4150226 2.4219089 2.4219296 2.4237725 2.4237869 :EIG00966: 2.4238084 2.4312881 2.4312956 2.4313266 2.4313315 :EIG00971: 2.4313672 2.4313722 2.4376182 2.4376397 2.4376755 :EIG00976: 2.4376775 2.4377161 2.4377227 2.4383353 2.4383432 :EIG00981: 2.4383694 2.4693987 2.4694483 2.4694936 2.4694953 :EIG00986: 2.4695376 2.4695857 2.4829282 2.4829461 2.4829632 :EIG00991: 2.4854756 2.4855026 2.4855262 2.4855373 2.4855485 :EIG00996: 2.4855783 2.4888320 2.4888486 2.4888705 2.4888722 :EIG01001: 2.4888952 2.4889083 2.4907368 2.4958620 2.4958913 :EIG01006: 2.4959163 2.4993666 2.4993971 2.4994309 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154536 -0.154536 2.00000000 :BAN00247: 247 -0.154521 -0.154521 2.00000000 :BAN00248: 248 -0.154505 -0.154505 2.00000000 :BAN00249: 249 -0.153841 -0.153841 2.00000000 :BAN00250: 250 -0.153799 -0.153799 2.00000000 :BAN00251: 251 -0.153757 -0.153757 2.00000000 :BAN00252: 252 -0.151678 -0.151678 2.00000000 :BAN00253: 253 -0.151663 -0.151663 2.00000000 :BAN00254: 254 -0.151647 -0.151647 2.00000000 :BAN00255: 255 -0.143227 -0.143227 2.00000000 :BAN00256: 256 -0.143226 -0.143226 2.00000000 :BAN00257: 257 0.263326 0.263326 0.00000000 :BAN00258: 258 0.335811 0.335811 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335961 0.335961 0.00000000 :BAN00261: 261 0.381403 0.381403 0.00000000 Energy to separate low and high energystates: -0.31776 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00063 0.00003 0.00018 0.00045 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164083 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00045 0.00003 -0.00036 -0.00009 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164093 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00063 -0.00003 0.00018 0.00045 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164083 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00045 -0.00003 -0.00036 -0.00009 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164093 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00063 0.00003 0.00018 0.00045 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164083 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ006: 0.00045 0.00003 -0.00036 -0.00009 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164093 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00063 -0.00003 0.00018 0.00045 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164083 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ008: 0.00045 -0.00003 -0.00036 -0.00009 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.163249 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0681 6.0464 0.0379 0.0086 2.0152 2.0156 2.0156 0.0152 0.0152 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ009: 0.01587 0.00001 -0.00807 -0.00780 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164962 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0686 6.0471 0.0383 0.0087 2.0159 2.0156 2.0156 0.0153 0.0154 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0667 -0.2368 0.0762 -0.2037 0.0352 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ010: -0.01639 0.00001 0.00806 0.00833 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164082 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00076 0.00000 0.00094 -0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164095 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ012: 0.00058 0.00000 -0.00112 0.00054 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164082 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00076 0.00000 -0.00045 0.00121 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164095 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ014: 0.00058 0.00000 0.00027 -0.00085 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164087 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00030 0.00000 0.00002 0.00029 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164090 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ016: 0.00012 0.00000 -0.00020 0.00007 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164087 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00011 -0.00314 -0.00005 0.00017 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164088 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ018: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00011 0.00315 -0.00005 0.00017 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164088 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ020: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164088 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00009 -0.00001 -0.00009 0.00018 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164088 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ022: -0.00009 0.00001 -0.00009 0.00018 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164088 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00009 0.00001 -0.00009 0.00018 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164088 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ024: -0.00009 -0.00001 -0.00009 0.00018 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164087 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00011 0.00000 -0.00010 0.00022 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164088 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ026: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164088 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164088 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ028: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00011 0.00000 -0.00010 0.00022 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164088 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ030: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164088 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164088 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ032: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400329 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00080 -0.00005 -0.00009 0.00089 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400319 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: -0.00026 0.00000 -0.00036 0.00062 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400320 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00030 0.00000 -0.00034 0.00064 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400320 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: -0.00029 0.00000 -0.00035 0.00064 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400320 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00030 0.00000 -0.00035 0.00064 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400320 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: -0.00029 0.00000 -0.00035 0.00064 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400320 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400320 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400320 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00031 -0.00271 -0.00034 0.00065 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.400320 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ042: -0.00029 0.00087 -0.00035 0.00064 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400320 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00031 0.00271 -0.00034 0.00065 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400320 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: -0.00029 -0.00087 -0.00035 0.00064 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400320 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00031 -0.00271 -0.00034 0.00065 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400320 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: -0.00029 0.00087 -0.00035 0.00064 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400320 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00031 0.00271 -0.00034 0.00065 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400320 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: -0.00029 -0.00087 -0.00035 0.00064 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400295 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00136 0.00000 -0.00580 0.00716 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400344 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: 0.00063 0.00000 0.00520 -0.00582 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400320 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00158 0.00000 0.00029 0.00129 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: 0.00086 0.00000 -0.00088 0.00002 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400295 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00136 0.00000 -0.00580 0.00716 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400344 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: 0.00063 0.00000 0.00520 -0.00582 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00158 0.00000 0.00029 0.00129 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: 0.00086 0.00000 -0.00088 0.00002 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400295 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00136 0.00815 0.00617 -0.00480 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400344 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: 0.00063 0.00818 -0.00680 0.00617 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400295 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00137 -0.00817 0.00618 -0.00481 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400344 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: 0.00064 -0.00819 -0.00681 0.00618 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400320 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00158 -0.00004 0.00031 0.00127 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: 0.00086 -0.00004 -0.00096 0.00011 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00158 0.00004 0.00031 0.00127 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: 0.00086 0.00004 -0.00097 0.00011 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.209569606 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 0.060 0.003 0.040 0.044 :1S 001: 1S -75.535278687 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.064 0.003 -0.047 -0.044 :1S 002: 1S -75.535056419 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.064 0.003 -0.047 0.044 :1S 003: 1S -75.535278839 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.060 0.003 0.041 -0.044 :1S 004: 1S -75.535056268 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.060 0.003 0.040 -0.044 :1S 005: 1S -75.535278842 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.064 0.003 -0.047 0.044 :1S 006: 1S -75.535056264 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.064 0.003 -0.047 -0.044 :1S 007: 1S -75.535278684 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.060 0.003 0.041 0.044 :1S 008: 1S -75.535056423 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 1.115 1.115 -0.003 0.000 :1S 009: 1S -75.535750251 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 1.130 1.130 -0.003 0.000 :1S 010: 1S -75.534480734 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.007 -0.006 -0.003 0.000 :1S 011: 1S -75.535285438 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.007 -0.006 -0.003 0.000 :1S 012: 1S -75.535049497 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.007 -0.006 -0.003 0.000 :1S 013: 1S -75.535285456 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.007 -0.006 -0.003 0.000 :1S 014: 1S -75.535049478 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.003 0.000 -0.003 0.000 :1S 015: 1S -75.535239117 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.003 0.000 -0.003 0.000 :1S 016: 1S -75.535195463 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.267 -0.267 -0.001 0.000 :1S 017: 1S -75.535218072 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.114 0.114 -0.003 0.000 :1S 018: 1S -75.535217024 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.267 -0.267 -0.005 0.000 :1S 019: 1S -75.535218071 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.114 0.114 -0.003 0.000 :1S 020: 1S -75.535217026 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.020 -0.020 -0.003 0.000 :1S 021: 1S -75.535217366 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.022 0.022 -0.003 0.000 :1S 022: 1S -75.535217152 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.020 -0.020 -0.003 0.000 :1S 023: 1S -75.535217366 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.022 0.022 -0.003 0.000 :1S 024: 1S -75.535217151 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.267 -0.267 -0.003 0.002 :1S 025: 1S -75.535218072 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.114 0.114 -0.003 0.000 :1S 026: 1S -75.535217024 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.020 -0.020 -0.003 0.000 :1S 027: 1S -75.535217366 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.022 0.022 -0.003 0.000 :1S 028: 1S -75.535217152 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.267 -0.267 -0.003 -0.002 :1S 029: 1S -75.535218072 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.114 0.114 -0.003 0.000 :1S 030: 1S -75.535217024 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.020 -0.020 -0.003 0.000 :1S 031: 1S -75.535217366 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.022 0.022 -0.003 0.000 :1S 032: 1S -75.535217152 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 2.485 -2.485 0.025 0.000 :1S 033: 1S -201.646071150 Ry :2S 033: 2S -18.028640949 Ry :2PP033: 2P* -13.622260376 Ry :2P 033: 2P -13.497590296 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.455 0.455 0.025 0.000 :1S 034: 1S -201.646075482 Ry :2S 034: 2S -18.028644592 Ry :2PP034: 2P* -13.622264092 Ry :2P 034: 2P -13.497594007 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.187 -0.185 0.025 0.000 :1S 035: 1S -201.646075813 Ry :2S 035: 2S -18.028644953 Ry :2PP035: 2P* -13.622264450 Ry :2P 035: 2P -13.497594365 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.226 0.225 0.025 0.000 :1S 036: 1S -201.646075536 Ry :2S 036: 2S -18.028644673 Ry :2PP036: 2P* -13.622264170 Ry :2P 036: 2P -13.497594085 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.187 -0.186 0.025 0.000 :1S 037: 1S -201.646075813 Ry :2S 037: 2S -18.028644953 Ry :2PP037: 2P* -13.622264449 Ry :2P 037: 2P -13.497594365 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.226 0.225 0.025 0.000 :1S 038: 1S -201.646075535 Ry :2S 038: 2S -18.028644672 Ry :2PP038: 2P* -13.622264169 Ry :2P 038: 2P -13.497594084 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.067 -0.062 0.025 0.000 :1S 039: 1S -201.646075699 Ry :2S 039: 2S -18.028644866 Ry :2PP039: 2P* -13.622264360 Ry :2P 039: 2P -13.497594276 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.067 0.062 0.025 0.000 :1S 040: 1S -201.646075506 Ry :2S 040: 2S -18.028644671 Ry :2PP040: 2P* -13.622264165 Ry :2P 040: 2P -13.497594080 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 0.278 -0.277 0.026 0.001 :1S 041: 1S -201.646076090 Ry :2S 041: 2S -18.028645231 Ry :2PP041: 2P* -13.622264727 Ry :2P 041: 2P -13.497594643 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 0.185 0.183 0.025 0.000 :1S 042: 1S -201.646075566 Ry :2S 042: 2S -18.028644703 Ry :2PP042: 2P* -13.622264200 Ry :2P 042: 2P -13.497594116 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.278 -0.277 0.024 0.001 :1S 043: 1S -201.646076089 Ry :2S 043: 2S -18.028645230 Ry :2PP043: 2P* -13.622264726 Ry :2P 043: 2P -13.497594642 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.185 0.183 0.025 0.000 :1S 044: 1S -201.646075566 Ry :2S 044: 2S -18.028644704 Ry :2PP044: 2P* -13.622264201 Ry :2P 044: 2P -13.497594116 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.278 -0.277 0.026 -0.001 :1S 045: 1S -201.646076090 Ry :2S 045: 2S -18.028645231 Ry :2PP045: 2P* -13.622264727 Ry :2P 045: 2P -13.497594643 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.185 0.183 0.025 0.000 :1S 046: 1S -201.646075566 Ry :2S 046: 2S -18.028644703 Ry :2PP046: 2P* -13.622264200 Ry :2P 046: 2P -13.497594116 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.278 -0.277 0.024 -0.001 :1S 047: 1S -201.646076089 Ry :2S 047: 2S -18.028645230 Ry :2PP047: 2P* -13.622264726 Ry :2P 047: 2P -13.497594642 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.185 0.183 0.025 0.000 :1S 048: 1S -201.646075566 Ry :2S 048: 2S -18.028644704 Ry :2PP048: 2P* -13.622264201 Ry :2P 048: 2P -13.497594116 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.728 0.396 0.025 0.611 :1S 049: 1S -201.646270111 Ry :2S 049: 2S -18.028840410 Ry :2PP049: 2P* -13.622459786 Ry :2P 049: 2P -13.497789709 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.731 0.396 0.025 -0.614 :1S 050: 1S -201.645881279 Ry :2S 050: 2S -18.028449187 Ry :2PP050: 2P* -13.622068812 Ry :2P 050: 2P -13.497398720 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.072 -0.005 0.025 0.067 :1S 051: 1S -201.646113611 Ry :2S 051: 2S -18.028683234 Ry :2PP051: 2P* -13.622302680 Ry :2P 051: 2P -13.497632598 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.071 -0.006 0.025 -0.066 :1S 052: 1S -201.646038014 Ry :2S 052: 2S -18.028606645 Ry :2PP052: 2P* -13.622226195 Ry :2P 052: 2P -13.497556108 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.728 0.396 0.025 -0.611 :1S 053: 1S -201.646270111 Ry :2S 053: 2S -18.028840410 Ry :2PP053: 2P* -13.622459786 Ry :2P 053: 2P -13.497789709 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.731 0.396 0.025 0.614 :1S 054: 1S -201.645881278 Ry :2S 054: 2S -18.028449187 Ry :2PP054: 2P* -13.622068812 Ry :2P 054: 2P -13.497398720 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.072 -0.005 0.025 -0.067 :1S 055: 1S -201.646113611 Ry :2S 055: 2S -18.028683234 Ry :2PP055: 2P* -13.622302680 Ry :2P 055: 2P -13.497632598 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.071 -0.006 0.025 0.066 :1S 056: 1S -201.646038014 Ry :2S 056: 2S -18.028606645 Ry :2PP056: 2P* -13.622226195 Ry :2P 056: 2P -13.497556108 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.748 0.395 0.635 0.000 :1S 057: 1S -201.646270007 Ry :2S 057: 2S -18.028840314 Ry :2PP057: 2P* -13.622459689 Ry :2P 057: 2P -13.497789611 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.709 0.396 -0.588 0.000 :1S 058: 1S -201.645881379 Ry :2S 058: 2S -18.028449280 Ry :2PP058: 2P* -13.622068906 Ry :2P 058: 2P -13.497398814 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.706 0.395 -0.585 0.000 :1S 059: 1S -201.646270039 Ry :2S 059: 2S -18.028840343 Ry :2PP059: 2P* -13.622459718 Ry :2P 059: 2P -13.497789641 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.751 0.396 0.638 0.000 :1S 060: 1S -201.645881362 Ry :2S 060: 2S -18.028449266 Ry :2PP060: 2P* -13.622068892 Ry :2P 060: 2P -13.497398799 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.092 -0.005 0.092 0.000 :1S 061: 1S -201.646113617 Ry :2S 061: 2S -18.028683240 Ry :2PP061: 2P* -13.622302686 Ry :2P 061: 2P -13.497632604 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.042 -0.006 -0.042 0.000 :1S 062: 1S -201.646038009 Ry :2S 062: 2S -18.028606640 Ry :2PP062: 2P* -13.622226190 Ry :2P 062: 2P -13.497556102 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.043 -0.005 -0.042 0.000 :1S 063: 1S -201.646113617 Ry :2S 063: 2S -18.028683239 Ry :2PP063: 2P* -13.622302685 Ry :2P 063: 2P -13.497632604 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.092 -0.006 0.091 0.000 :1S 064: 1S -201.646038007 Ry :2S 064: 2S -18.028606638 Ry :2PP064: 2P* -13.622226188 Ry :2P 064: 2P -13.497556100 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044774 0.000000 823.018015 873.062789 :RTO002: 2 50.047333 0.000000 823.017865 873.065198 :RTO003: 3 50.044774 0.000000 823.018015 873.062789 :RTO004: 4 50.047333 0.000000 823.017865 873.065198 :RTO005: 5 50.044774 0.000000 823.018015 873.062789 :RTO006: 6 50.047333 0.000000 823.017865 873.065198 :RTO007: 7 50.044774 0.000000 823.018015 873.062789 :RTO008: 8 50.047333 0.000000 823.017865 873.065198 :RTO009: 9 50.048155 0.000000 823.017851 873.066005 :RTO010: 10 50.047664 0.000000 823.017811 873.065475 :RTO011: 11 50.044814 0.000000 823.018013 873.062827 :RTO012: 12 50.047291 0.000000 823.017867 873.065158 :RTO013: 13 50.044814 0.000000 823.018013 873.062827 :RTO014: 14 50.047291 0.000000 823.017867 873.065158 :RTO015: 15 50.044395 0.000000 823.018037 873.062432 :RTO016: 16 50.043998 0.000000 823.018060 873.062058 :RTO017: 17 50.044202 0.000000 823.018048 873.062250 :RTO018: 18 50.044194 0.000000 823.018049 873.062242 :RTO019: 19 50.044202 0.000000 823.018048 873.062250 :RTO020: 20 50.044194 0.000000 823.018049 873.062243 :RTO021: 21 50.044197 0.000000 823.018048 873.062246 :RTO022: 22 50.044195 0.000000 823.018049 873.062244 :RTO023: 23 50.044197 0.000000 823.018048 873.062246 :RTO024: 24 50.044195 0.000000 823.018049 873.062244 :RTO025: 25 50.044202 0.000000 823.018048 873.062250 :RTO026: 26 50.044194 0.000000 823.018049 873.062243 :RTO027: 27 50.044197 0.000000 823.018048 873.062246 :RTO028: 28 50.044195 0.000000 823.018049 873.062244 :RTO029: 29 50.044202 0.000000 823.018048 873.062250 :RTO030: 30 50.044194 0.000000 823.018049 873.062243 :RTO031: 31 50.044197 0.000000 823.018048 873.062246 :RTO032: 32 50.044195 0.000000 823.018049 873.062244 :RTO033: 33 25.473588 0.000000 3536.577561 3562.051149 :RTO034: 34 25.473587 0.000000 3536.577569 3562.051156 :RTO035: 35 25.473586 0.000000 3536.577569 3562.051155 :RTO036: 36 25.473586 0.000000 3536.577569 3562.051155 :RTO037: 37 25.473586 0.000000 3536.577569 3562.051155 :RTO038: 38 25.473586 0.000000 3536.577569 3562.051155 :RTO039: 39 25.473585 0.000000 3536.577569 3562.051154 :RTO040: 40 25.473585 0.000000 3536.577569 3562.051154 :RTO041: 41 25.473586 0.000000 3536.577569 3562.051155 :RTO042: 42 25.473586 0.000000 3536.577569 3562.051155 :RTO043: 43 25.473586 0.000000 3536.577569 3562.051155 :RTO044: 44 25.473586 0.000000 3536.577569 3562.051155 :RTO045: 45 25.473586 0.000000 3536.577569 3562.051155 :RTO046: 46 25.473586 0.000000 3536.577569 3562.051155 :RTO047: 47 25.473586 0.000000 3536.577569 3562.051155 :RTO048: 48 25.473586 0.000000 3536.577569 3562.051155 :RTO049: 49 25.473559 0.000000 3536.577556 3562.051115 :RTO050: 50 25.473617 0.000000 3536.577583 3562.051200 :RTO051: 51 25.473582 0.000000 3536.577563 3562.051145 :RTO052: 52 25.473591 0.000000 3536.577575 3562.051165 :RTO053: 53 25.473559 0.000000 3536.577556 3562.051115 :RTO054: 54 25.473617 0.000000 3536.577583 3562.051200 :RTO055: 55 25.473582 0.000000 3536.577563 3562.051145 :RTO056: 56 25.473591 0.000000 3536.577575 3562.051165 :RTO057: 57 25.473558 0.000000 3536.577556 3562.051114 :RTO058: 58 25.473618 0.000000 3536.577582 3562.051200 :RTO059: 59 25.473559 0.000000 3536.577556 3562.051115 :RTO060: 60 25.473617 0.000000 3536.577583 3562.051200 :RTO061: 61 25.473582 0.000000 3536.577563 3562.051145 :RTO062: 62 25.473591 0.000000 3536.577575 3562.051165 :RTO063: 63 25.473582 0.000000 3536.577563 3562.051145 :RTO064: 64 25.473591 0.000000 3536.577575 3562.051165 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 6 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.223D-09 0.209D-09 0.265D-09 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.991E-08 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.417E-09 % :INFO : Dynamic rescale 9.845E+00 1.000E-01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.363D-01 0.200D+00 0.225D+00 0.363D-01 :DIRM : MEMORY 1/8 RESCALE 9.84 RED 0.964 PRED 1.000 NEXT 0.445 COND 1.00E+00 :DIRP : |BROYD|= 5.519E-09 |PRATT|= 2.521E-10 ANGLE= 1.3 DEGREES :DIRB : |BROYD|= 7.836E-09 |PRATT|= 3.556E-10 ANGLE= 13.2 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36225097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.144 -0.011 -0.088 -0.113 partial forces :FOR002: 2.ATOM 0.179 -0.010 0.139 0.113 partial forces :FOR003: 3.ATOM 0.179 -0.011 0.138 -0.113 partial forces :FOR004: 4.ATOM 0.143 -0.010 -0.087 0.113 partial forces :FOR005: 5.ATOM 0.144 -0.011 -0.088 0.113 partial forces :FOR006: 6.ATOM 0.179 -0.010 0.139 -0.113 partial forces :FOR007: 7.ATOM 0.179 -0.011 0.138 0.113 partial forces :FOR008: 8.ATOM 0.143 -0.010 -0.087 -0.113 partial forces :FOR009: 9.ATOM 1.677 -1.677 0.027 0.000 partial forces :FOR010: 10.ATOM 1.677 -1.677 0.025 0.000 partial forces :FOR011: 11.ATOM 0.029 0.013 0.026 0.000 partial forces :FOR012: 12.ATOM 0.030 0.014 0.026 0.000 partial forces :FOR013: 13.ATOM 0.029 0.013 0.026 0.000 partial forces :FOR014: 14.ATOM 0.030 0.014 0.026 0.000 partial forces :FOR015: 15.ATOM 0.026 -0.002 0.026 0.000 partial forces :FOR016: 16.ATOM 0.026 -0.001 0.026 0.000 partial forces :FOR017: 17.ATOM 0.610 0.610 0.022 0.000 partial forces :FOR018: 18.ATOM 0.283 -0.282 0.026 0.000 partial forces :FOR019: 19.ATOM 0.609 0.608 0.029 0.000 partial forces :FOR020: 20.ATOM 0.283 -0.282 0.025 0.000 partial forces :FOR021: 21.ATOM 0.059 0.053 0.026 0.000 partial forces :FOR022: 22.ATOM 0.063 -0.057 0.026 0.000 partial forces :FOR023: 23.ATOM 0.059 0.053 0.025 0.000 partial forces :FOR024: 24.ATOM 0.062 -0.057 0.025 0.000 partial forces :FOR025: 25.ATOM 0.609 0.608 0.026 -0.003 partial forces :FOR026: 26.ATOM 0.283 -0.282 0.026 0.000 partial forces :FOR027: 27.ATOM 0.059 0.053 0.026 0.000 partial forces :FOR028: 28.ATOM 0.063 -0.057 0.026 0.000 partial forces :FOR029: 29.ATOM 0.609 0.608 0.026 0.003 partial forces :FOR030: 30.ATOM 0.283 -0.282 0.026 0.000 partial forces :FOR031: 31.ATOM 0.059 0.053 0.026 0.000 partial forces :FOR032: 32.ATOM 0.063 -0.057 0.026 0.000 partial forces :FOR033: 33.ATOM 1.117 -1.117 0.009 0.000 partial forces :FOR034: 34.ATOM 0.039 0.038 0.009 0.000 partial forces :FOR035: 35.ATOM 0.017 -0.014 0.009 0.000 partial forces :FOR036: 36.ATOM 0.020 0.018 0.009 0.000 partial forces :FOR037: 37.ATOM 0.017 -0.015 0.009 0.000 partial forces :FOR038: 38.ATOM 0.020 0.018 0.009 0.000 partial forces :FOR039: 39.ATOM 0.010 -0.005 0.009 0.000 partial forces :FOR040: 40.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR041: 41.ATOM 0.024 -0.022 0.009 0.000 partial forces :FOR042: 42.ATOM 0.016 0.013 0.009 0.000 partial forces :FOR043: 43.ATOM 0.024 -0.022 0.009 0.000 partial forces :FOR044: 44.ATOM 0.016 0.013 0.009 0.000 partial forces :FOR045: 45.ATOM 0.024 -0.022 0.009 0.000 partial forces :FOR046: 46.ATOM 0.016 0.013 0.009 0.000 partial forces :FOR047: 47.ATOM 0.024 -0.022 0.009 0.000 partial forces :FOR048: 48.ATOM 0.016 0.013 0.009 0.000 partial forces :FOR049: 49.ATOM 0.080 0.045 0.009 0.065 partial forces :FOR050: 50.ATOM 0.080 0.045 0.009 -0.065 partial forces :FOR051: 51.ATOM 0.010 -0.001 0.009 0.005 partial forces :FOR052: 52.ATOM 0.010 -0.001 0.009 -0.004 partial forces :FOR053: 53.ATOM 0.080 0.045 0.009 -0.065 partial forces :FOR054: 54.ATOM 0.080 0.045 0.009 0.065 partial forces :FOR055: 55.ATOM 0.010 -0.001 0.009 -0.005 partial forces :FOR056: 56.ATOM 0.010 -0.001 0.009 0.004 partial forces :FOR057: 57.ATOM 0.087 0.045 0.074 0.000 partial forces :FOR058: 58.ATOM 0.071 0.045 -0.055 0.000 partial forces :FOR059: 59.ATOM 0.070 0.044 -0.055 0.000 partial forces :FOR060: 60.ATOM 0.087 0.045 0.074 0.000 partial forces :FOR061: 61.ATOM 0.014 -0.001 0.014 0.000 partial forces :FOR062: 62.ATOM 0.004 -0.001 0.004 0.000 partial forces :FOR063: 63.ATOM 0.004 -0.001 0.004 0.000 partial forces :FOR064: 64.ATOM 0.013 -0.001 0.013 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.011 -0.088 -0.113 partial forces :FCA002: 2.ATOM -0.010 0.139 0.113 partial forces :FCA003: 3.ATOM -0.011 0.138 -0.113 partial forces :FCA004: 4.ATOM -0.010 -0.087 0.113 partial forces :FCA005: 5.ATOM -0.011 -0.088 0.113 partial forces :FCA006: 6.ATOM -0.010 0.139 -0.113 partial forces :FCA007: 7.ATOM -0.011 0.138 0.113 partial forces :FCA008: 8.ATOM -0.010 -0.087 -0.113 partial forces :FCA009: 9.ATOM -1.677 0.027 0.000 partial forces :FCA010: 10.ATOM -1.677 0.025 0.000 partial forces :FCA011: 11.ATOM 0.013 0.026 0.000 partial forces :FCA012: 12.ATOM 0.014 0.026 0.000 partial forces :FCA013: 13.ATOM 0.013 0.026 0.000 partial forces :FCA014: 14.ATOM 0.014 0.026 0.000 partial forces :FCA015: 15.ATOM -0.002 0.026 0.000 partial forces :FCA016: 16.ATOM -0.001 0.026 0.000 partial forces :FCA017: 17.ATOM 0.610 0.022 0.000 partial forces :FCA018: 18.ATOM -0.282 0.026 0.000 partial forces :FCA019: 19.ATOM 0.608 0.029 0.000 partial forces :FCA020: 20.ATOM -0.282 0.025 0.000 partial forces :FCA021: 21.ATOM 0.053 0.026 0.000 partial forces :FCA022: 22.ATOM -0.057 0.026 0.000 partial forces :FCA023: 23.ATOM 0.053 0.025 0.000 partial forces :FCA024: 24.ATOM -0.057 0.025 0.000 partial forces :FCA025: 25.ATOM 0.608 0.026 -0.003 partial forces :FCA026: 26.ATOM -0.282 0.026 0.000 partial forces :FCA027: 27.ATOM 0.053 0.026 0.000 partial forces :FCA028: 28.ATOM -0.057 0.026 0.000 partial forces :FCA029: 29.ATOM 0.608 0.026 0.003 partial forces :FCA030: 30.ATOM -0.282 0.026 0.000 partial forces :FCA031: 31.ATOM 0.053 0.026 0.000 partial forces :FCA032: 32.ATOM -0.057 0.026 0.000 partial forces :FCA033: 33.ATOM -1.117 0.009 0.000 partial forces :FCA034: 34.ATOM 0.038 0.009 0.000 partial forces :FCA035: 35.ATOM -0.014 0.009 0.000 partial forces :FCA036: 36.ATOM 0.018 0.009 0.000 partial forces :FCA037: 37.ATOM -0.015 0.009 0.000 partial forces :FCA038: 38.ATOM 0.018 0.009 0.000 partial forces :FCA039: 39.ATOM -0.005 0.009 0.000 partial forces :FCA040: 40.ATOM 0.005 0.009 0.000 partial forces :FCA041: 41.ATOM -0.022 0.009 0.000 partial forces :FCA042: 42.ATOM 0.013 0.009 0.000 partial forces :FCA043: 43.ATOM -0.022 0.009 0.000 partial forces :FCA044: 44.ATOM 0.013 0.009 0.000 partial forces :FCA045: 45.ATOM -0.022 0.009 0.000 partial forces :FCA046: 46.ATOM 0.013 0.009 0.000 partial forces :FCA047: 47.ATOM -0.022 0.009 0.000 partial forces :FCA048: 48.ATOM 0.013 0.009 0.000 partial forces :FCA049: 49.ATOM 0.045 0.009 0.065 partial forces :FCA050: 50.ATOM 0.045 0.009 -0.065 partial forces :FCA051: 51.ATOM -0.001 0.009 0.005 partial forces :FCA052: 52.ATOM -0.001 0.009 -0.004 partial forces :FCA053: 53.ATOM 0.045 0.009 -0.065 partial forces :FCA054: 54.ATOM 0.045 0.009 0.065 partial forces :FCA055: 55.ATOM -0.001 0.009 -0.005 partial forces :FCA056: 56.ATOM -0.001 0.009 0.004 partial forces :FCA057: 57.ATOM 0.045 0.074 0.000 partial forces :FCA058: 58.ATOM 0.045 -0.055 0.000 partial forces :FCA059: 59.ATOM 0.044 -0.055 0.000 partial forces :FCA060: 60.ATOM 0.045 0.074 0.000 partial forces :FCA061: 61.ATOM -0.001 0.014 0.000 partial forces :FCA062: 62.ATOM -0.001 0.004 0.000 partial forces :FCA063: 63.ATOM -0.001 0.004 0.000 partial forces :FCA064: 64.ATOM -0.001 0.013 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.011000000 -0.088000000 -0.113000000 partial forces :FGL002: 2.ATOM -0.010000000 0.139000000 0.113000000 partial forces :FGL003: 3.ATOM -0.011000000 0.138000000 -0.113000000 partial forces :FGL004: 4.ATOM -0.010000000 -0.087000000 0.113000000 partial forces :FGL005: 5.ATOM -0.011000000 -0.088000000 0.113000000 partial forces :FGL006: 6.ATOM -0.010000000 0.139000000 -0.113000000 partial forces :FGL007: 7.ATOM -0.011000000 0.138000000 0.113000000 partial forces :FGL008: 8.ATOM -0.010000000 -0.087000000 -0.113000000 partial forces :FGL009: 9.ATOM -1.677000000 0.027000000 0.000000000 partial forces :FGL010: 10.ATOM -1.677000000 0.025000000 0.000000000 partial forces :FGL011: 11.ATOM 0.013000000 0.026000000 0.000000000 partial forces :FGL012: 12.ATOM 0.014000000 0.026000000 0.000000000 partial forces :FGL013: 13.ATOM 0.013000000 0.026000000 0.000000000 partial forces :FGL014: 14.ATOM 0.014000000 0.026000000 0.000000000 partial forces :FGL015: 15.ATOM -0.002000000 0.026000000 0.000000000 partial forces :FGL016: 16.ATOM -0.001000000 0.026000000 0.000000000 partial forces :FGL017: 17.ATOM 0.610000000 0.022000000 0.000000000 partial forces :FGL018: 18.ATOM -0.282000000 0.026000000 0.000000000 partial forces :FGL019: 19.ATOM 0.608000000 0.029000000 0.000000000 partial forces :FGL020: 20.ATOM -0.282000000 0.025000000 0.000000000 partial forces :FGL021: 21.ATOM 0.053000000 0.026000000 0.000000000 partial forces :FGL022: 22.ATOM -0.057000000 0.026000000 0.000000000 partial forces :FGL023: 23.ATOM 0.053000000 0.025000000 0.000000000 partial forces :FGL024: 24.ATOM -0.057000000 0.025000000 0.000000000 partial forces :FGL025: 25.ATOM 0.608000000 0.026000000 -0.003000000 partial forces :FGL026: 26.ATOM -0.282000000 0.026000000 0.000000000 partial forces :FGL027: 27.ATOM 0.053000000 0.026000000 0.000000000 partial forces :FGL028: 28.ATOM -0.057000000 0.026000000 0.000000000 partial forces :FGL029: 29.ATOM 0.608000000 0.026000000 0.003000000 partial forces :FGL030: 30.ATOM -0.282000000 0.026000000 0.000000000 partial forces :FGL031: 31.ATOM 0.053000000 0.026000000 0.000000000 partial forces :FGL032: 32.ATOM -0.057000000 0.026000000 0.000000000 partial forces :FGL033: 33.ATOM -1.117000000 0.009000000 0.000000000 partial forces :FGL034: 34.ATOM 0.038000000 0.009000000 0.000000000 partial forces :FGL035: 35.ATOM -0.014000000 0.009000000 0.000000000 partial forces :FGL036: 36.ATOM 0.018000000 0.009000000 0.000000000 partial forces :FGL037: 37.ATOM -0.015000000 0.009000000 0.000000000 partial forces :FGL038: 38.ATOM 0.018000000 0.009000000 0.000000000 partial forces :FGL039: 39.ATOM -0.005000000 0.009000000 0.000000000 partial forces :FGL040: 40.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL041: 41.ATOM -0.022000000 0.009000000 0.000000000 partial forces :FGL042: 42.ATOM 0.013000000 0.009000000 0.000000000 partial forces :FGL043: 43.ATOM -0.022000000 0.009000000 0.000000000 partial forces :FGL044: 44.ATOM 0.013000000 0.009000000 0.000000000 partial forces :FGL045: 45.ATOM -0.022000000 0.009000000 0.000000000 partial forces :FGL046: 46.ATOM 0.013000000 0.009000000 0.000000000 partial forces :FGL047: 47.ATOM -0.022000000 0.009000000 0.000000000 partial forces :FGL048: 48.ATOM 0.013000000 0.009000000 0.000000000 partial forces :FGL049: 49.ATOM 0.045000000 0.009000000 0.065000000 partial forces :FGL050: 50.ATOM 0.045000000 0.009000000 -0.065000000 partial forces :FGL051: 51.ATOM -0.001000000 0.009000000 0.005000000 partial forces :FGL052: 52.ATOM -0.001000000 0.009000000 -0.004000000 partial forces :FGL053: 53.ATOM 0.045000000 0.009000000 -0.065000000 partial forces :FGL054: 54.ATOM 0.045000000 0.009000000 0.065000000 partial forces :FGL055: 55.ATOM -0.001000000 0.009000000 -0.005000000 partial forces :FGL056: 56.ATOM -0.001000000 0.009000000 0.004000000 partial forces :FGL057: 57.ATOM 0.045000000 0.074000000 0.000000000 partial forces :FGL058: 58.ATOM 0.045000000 -0.055000000 0.000000000 partial forces :FGL059: 59.ATOM 0.044000000 -0.055000000 0.000000000 partial forces :FGL060: 60.ATOM 0.045000000 0.074000000 0.000000000 partial forces :FGL061: 61.ATOM -0.001000000 0.014000000 0.000000000 partial forces :FGL062: 62.ATOM -0.001000000 0.004000000 0.000000000 partial forces :FGL063: 63.ATOM -0.001000000 0.004000000 0.000000000 partial forces :FGL064: 64.ATOM -0.001000000 0.013000000 0.000000000 partial forces --------- :ITE033: 33. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16074E+00 :EFG001: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= 0.00003 0.00001 -0.00069 0.00004 0.00004 -0.00069 0.00000 0.00000 0.00004 0.00021 0.00003 0.00000 0.00048 0.00000 0.00004 0.00003 0.00048 0.00000 0.00000 0.00021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0383 0.0403 -0.0439 0.1061 1.0000 -0.0336 1.0000 -0.1076 :ANG001: ANGLE WITH OLD X-AXIS = 3.2 :ETA001: ASYMM. ETA = 0.39440 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16090E+00 :EFG002: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= -0.00003 -0.00001 0.00051 0.00004 0.00004 0.00052 0.00000 0.00000 0.00004 -0.00039 -0.00003 0.00000 -0.00012 0.00000 0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00039 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0569 -0.0494 0.0429 -0.1096 1.0000 0.0616 1.0000 0.1068 :ANG002: ANGLE WITH OLD X-AXIS = 4.3 :ETA002: ASYMM. ETA = 0.52912 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16074E+00 :EFG003: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= -0.00003 -0.00001 -0.00069 -0.00004 0.00004 -0.00069 0.00000 0.00000 -0.00004 0.00021 -0.00003 0.00000 0.00021 0.00000 0.00004 -0.00003 0.00048 0.00000 0.00000 0.00048 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 0.0382 0.0438 1.0000 -0.1060 -0.0336 0.1075 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 3.2 :ETA003: ASYMM. ETA = 0.39424 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16090E+00 :EFG004: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= 0.00003 0.00001 0.00051 -0.00004 0.00004 0.00052 0.00000 0.00000 -0.00004 -0.00039 0.00003 0.00000 -0.00039 0.00000 0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 -0.0569 -0.0428 1.0000 0.1095 0.0616 -0.1066 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 4.3 :ETA004: ASYMM. ETA = 0.52930 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16074E+00 :EFG005: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= -0.00003 -0.00001 -0.00069 0.00004 -0.00004 -0.00069 0.00000 0.00000 0.00004 0.00021 -0.00003 0.00000 0.00048 0.00000 -0.00004 -0.00003 0.00048 0.00000 0.00000 0.00021 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0383 0.0403 -0.0439 -0.1061 1.0000 0.0336 1.0000 0.1076 :ANG005: ANGLE WITH OLD X-AXIS = 3.2 :ETA005: ASYMM. ETA = 0.39440 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16090E+00 :EFG006: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= 0.00003 0.00001 0.00051 0.00004 -0.00004 0.00052 0.00000 0.00000 0.00004 -0.00039 0.00003 0.00000 -0.00012 0.00000 -0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0569 -0.0494 0.0429 0.1096 1.0000 -0.0616 1.0000 -0.1068 :ANG006: ANGLE WITH OLD X-AXIS = 4.3 :ETA006: ASYMM. ETA = 0.52912 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16075E+00 :EFG007: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= 0.00003 0.00001 -0.00069 -0.00004 -0.00004 -0.00069 0.00000 0.00000 -0.00004 0.00021 0.00003 0.00000 0.00021 0.00000 -0.00004 0.00003 0.00048 0.00000 0.00000 0.00048 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 -0.0382 0.0438 1.0000 0.1060 0.0336 -0.1075 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 3.2 :ETA007: ASYMM. ETA = 0.39424 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16090E+00 :EFG008: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= -0.00003 -0.00001 0.00051 -0.00004 -0.00004 0.00052 0.00000 0.00000 -0.00004 -0.00039 -0.00003 0.00000 -0.00039 0.00000 -0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 0.0569 -0.0428 1.0000 -0.1095 -0.0616 0.1066 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 4.3 :ETA008: ASYMM. ETA = 0.52929 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16038E+00 :EFG009: EFG = 0.01540 *10**21 V / m**2 V20 TOT/SRF= -0.00655 -0.00002 V22 TOT/SRF= 0.01161 0.00004 V22M TOT/SRF= 0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01540 0.00001 0.00000 0.01540 0.00000 0.00000 0.00001 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 -0.00756 0.00000 0.00000 -0.00756 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 0.0 :ETA009: ASYMM. ETA = 0.01740 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16126E+00 :EFG010: EFG = -0.01587 *10**21 V / m**2 V20 TOT/SRF= 0.00698 0.00000 V22 TOT/SRF= -0.01183 -0.00002 V22M TOT/SRF= 0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01587 0.00001 0.00000 -0.01587 0.00000 0.00000 0.00001 0.00780 0.00000 0.00000 0.00806 0.00000 0.00000 0.00000 0.00806 0.00000 0.00000 0.00780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0004 -0.0004 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG010: ANGLE WITH OLD X-AXIS = 0.0 :ETA010: ASYMM. ETA = 0.01669 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16074E+00 :EFG011: EFG = 0.00105 *10**21 V / m**2 V20 TOT/SRF= -0.00019 -0.00004 V22 TOT/SRF= -0.00094 -0.00010 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00000 0.00105 0.00000 0.00000 0.00105 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 0.0 :ETA011: ASYMM. ETA = 0.58084 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16091E+00 :EFG012: EFG = -0.00123 *10**21 V / m**2 V20 TOT/SRF= 0.00050 0.00003 V22 TOT/SRF= 0.00094 0.00010 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 0.00058 0.00000 0.00000 0.00058 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 0.0 :ETA012: ASYMM. ETA = 0.05998 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16074E+00 :EFG013: EFG = 0.00131 *10**21 V / m**2 V20 TOT/SRF= 0.00114 0.00010 V22 TOT/SRF= -0.00017 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00000 -0.00049 0.00000 0.00000 0.00131 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 -0.00049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0001 -0.0001 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG013: ANGLE WITH OLD X-AXIS = 0.0 :ETA013: ASYMM. ETA = 0.25956 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16091E+00 :EFG014: EFG = -0.00096 *10**21 V / m**2 V20 TOT/SRF= -0.00083 -0.00011 V22 TOT/SRF= 0.00017 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 0.00031 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 0.0 :ETA014: ASYMM. ETA = 0.35451 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16080E+00 :EFG015: EFG = -0.00033 *10**21 V / m**2 V20 TOT/SRF= 0.00026 0.00001 V22 TOT/SRF= -0.00018 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.81692 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16085E+00 :EFG016: EFG = -0.00021 *10**21 V / m**2 V20 TOT/SRF= 0.00005 -0.00002 V22 TOT/SRF= 0.00018 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00015 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 -0.00021 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00006 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.42235 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16082E+00 :EFG017: EFG = -0.00339 *10**21 V / m**2 V20 TOT/SRF= 0.00014 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= -0.00331 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00331 0.00000 -0.00339 0.00000 0.00000 -0.00331 -0.00005 0.00000 0.00000 0.00323 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9913 0.0000 0.9913 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 44.7 :ETA017: ASYMM. ETA = 0.90244 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16082E+00 :EFG018: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00008 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00008 0.00000 -0.00017 0.00000 0.00000 -0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 0.9983 1.0000 0.0000 1.0000 -0.9983 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 45.0 :ETA018: ASYMM. ETA = 0.92260 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16082E+00 :EFG019: EFG = -0.00341 *10**21 V / m**2 V20 TOT/SRF= 0.00014 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= 0.00332 0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00332 0.00000 -0.00341 0.00000 0.00000 0.00332 -0.00005 0.00000 0.00000 0.00324 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.9914 0.0000 -0.9914 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 44.8 :ETA019: ASYMM. ETA = 0.90315 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16082E+00 :EFG020: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00008 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00008 0.00000 -0.00017 0.00000 0.00000 0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG -0.9979 1.0000 0.0000 1.0000 0.9979 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 134.9 :ETA020: ASYMM. ETA = 0.92920 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16082E+00 :EFG021: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00000 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9599 0.0000 0.9599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 43.8 :ETA021: ASYMM. ETA = 0.19884 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16082E+00 :EFG022: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00000 -0.00010 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG -0.9802 1.0000 0.0000 1.0000 0.9802 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 134.4 :ETA022: ASYMM. ETA = 0.18130 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16082E+00 :EFG023: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00000 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9597 0.0000 -0.9597 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 43.8 :ETA023: ASYMM. ETA = 0.19854 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16082E+00 :EFG024: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00000 -0.00010 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 0.9803 1.0000 0.0000 1.0000 -0.9803 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 45.6 :ETA024: ASYMM. ETA = 0.17996 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16082E+00 :EFG025: EFG = 0.00337 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00332 -0.00024 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00000 -0.00332 -0.00327 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000 -0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9522 0.0000 0.0003 0.0003 1.0000 0.9522 1.0000 -0.0003 :ANG025: ANGLE WITH OLD X-AXIS = 43.6 :ETA025: ASYMM. ETA = 0.93989 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16082E+00 :EFG026: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00008 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 -0.00008 -0.00011 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000 -0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2854 0.0108 -0.0118 -0.0003 1.0000 0.2854 1.0000 0.0034 :ANG026: ANGLE WITH OLD X-AXIS = 15.9 :ETA026: ASYMM. ETA = 0.12216 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16082E+00 :EFG027: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 -0.00002 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0663 -0.0053 0.0053 0.0000 1.0000 0.0663 1.0000 -0.0004 :ANG027: ANGLE WITH OLD X-AXIS = 3.8 :ETA027: ASYMM. ETA = 0.02782 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16082E+00 :EFG028: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00002 0.00018 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 0.0599 1.0000 -0.8171 0.0000 0.8200 1.0000 1.0000 -0.0599 0.0490 :ANG028: ANGLE WITH OLD X-AXIS = 87.3 :ETA028: ASYMM. ETA = 0.00068 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16082E+00 :EFG029: EFG = 0.00337 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00332 0.00024 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00000 0.00332 -0.00327 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000 0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 0.9522 0.0000 0.0003 -0.0003 1.0000 -0.9522 1.0000 0.0003 :ANG029: ANGLE WITH OLD X-AXIS = 43.6 :ETA029: ASYMM. ETA = 0.93989 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16082E+00 :EFG030: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00008 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00008 -0.00011 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000 0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.2854 0.0106 -0.0116 0.0003 1.0000 -0.2854 1.0000 -0.0033 :ANG030: ANGLE WITH OLD X-AXIS = 15.9 :ETA030: ASYMM. ETA = 0.12216 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16082E+00 :EFG031: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00002 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0663 -0.0063 0.0064 0.0000 1.0000 -0.0663 1.0000 0.0004 :ANG031: ANGLE WITH OLD X-AXIS = 3.8 :ETA031: ASYMM. ETA = 0.02782 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16082E+00 :EFG032: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 -0.00002 0.00018 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG -0.0599 1.0000 -0.8302 0.0000 0.8332 1.0000 1.0000 0.0599 -0.0497 :ANG032: ANGLE WITH OLD X-AXIS = 92.6 :ETA032: ASYMM. ETA = 0.00073 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24802E+00 :EFG033: EFG = 0.00087 *10**21 V / m**2 V20 TOT/SRF= 0.00075 -0.00002 V22 TOT/SRF= -0.00032 0.00003 V22M TOT/SRF= -0.00005 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00076 -0.00005 0.00000 -0.00076 0.00000 0.00000 -0.00005 -0.00011 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00087 0.00000 0.00000 0.00087 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0779 -0.0001 0.0779 1.0000 0.0001 0.0001 -0.0001 1.0000 :ANG033: ANGLE WITH OLD X-AXIS = 4.5 :ETA033: ASYMM. ETA = 0.75848 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24803E+00 :EFG034: EFG = 0.00062 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00005 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00026 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.00036 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0099 0.0000 -0.0099 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 0.6 :ETA034: ASYMM. ETA = 0.16222 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24803E+00 :EFG035: EFG = 0.00063 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 -0.00034 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 -0.0056 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG035: ANGLE WITH OLD X-AXIS = 0.3 :ETA035: ASYMM. ETA = 0.07092 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24803E+00 :EFG036: EFG = 0.00064 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 0.00064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0122 0.0000 -0.0122 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 0.7 :ETA036: ASYMM. ETA = 0.09755 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24803E+00 :EFG037: EFG = 0.00064 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 0.00064 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0087 0.0000 0.0087 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG037: ANGLE WITH OLD X-AXIS = 0.5 :ETA037: ASYMM. ETA = 0.08085 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24803E+00 :EFG038: EFG = 0.00063 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0092 0.0000 -0.0092 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 0.5 :ETA038: ASYMM. ETA = 0.09210 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24803E+00 :EFG039: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 -0.00032 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0039 0.0000 0.0039 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG039: ANGLE WITH OLD X-AXIS = 0.2 :ETA039: ASYMM. ETA = 0.01032 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24803E+00 :EFG040: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0324 0.0000 -0.0324 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 1.9 :ETA040: ASYMM. ETA = 0.00401 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24803E+00 :EFG041: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= -0.00275 -0.00004 V21 TOT/SRF= -0.00275 -0.00004 V21M TOT/SRF= 0.00002 0.00000 -0.00031 -0.00275 -0.00275 -0.00399 0.00000 0.00000 -0.00275 -0.00034 0.00002 0.00000 0.00386 0.00000 -0.00275 0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757 0.7494 -0.6587 1.0000 0.5901 -0.8581 -0.9723 :ANG041: ANGLE WITH OLD X-AXIS = 45.4 :ETA041: ASYMM. ETA = 0.93729 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24803E+00 :EFG042: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00088 0.00001 V21 TOT/SRF= 0.00088 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00088 0.00088 -0.00140 0.00000 0.00000 0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.7764 0.4920 -0.8354 0.4110 1.0000 -0.4330 1.0000 -0.7930 :ANG042: ANGLE WITH OLD X-AXIS = 42.6 :ETA042: ASYMM. ETA = 0.87817 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24803E+00 :EFG043: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= 0.00275 0.00004 V21 TOT/SRF= -0.00275 -0.00004 V21M TOT/SRF= -0.00002 0.00000 -0.00031 0.00275 -0.00275 -0.00399 0.00000 0.00000 0.00275 -0.00034 -0.00002 0.00000 0.00387 0.00000 -0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757 -0.7496 0.6589 1.0000 0.5899 -0.8579 0.9730 :ANG043: ANGLE WITH OLD X-AXIS = 45.4 :ETA043: ASYMM. ETA = 0.93713 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24803E+00 :EFG044: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00088 -0.00001 V21 TOT/SRF= 0.00088 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00088 0.00088 -0.00140 0.00000 0.00000 -0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.7768 -0.4921 0.8357 -0.4116 1.0000 -0.4328 1.0000 0.7938 :ANG044: ANGLE WITH OLD X-AXIS = 42.6 :ETA044: ASYMM. ETA = 0.87748 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24803E+00 :EFG045: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= -0.00275 -0.00004 V21 TOT/SRF= 0.00275 0.00004 V21M TOT/SRF= -0.00002 0.00000 -0.00031 -0.00275 0.00275 -0.00399 0.00000 0.00000 -0.00275 -0.00034 -0.00002 0.00000 0.00386 0.00000 0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757 0.7494 -0.6587 1.0000 -0.5901 0.8581 0.9723 :ANG045: ANGLE WITH OLD X-AXIS = 45.4 :ETA045: ASYMM. ETA = 0.93729 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24803E+00 :EFG046: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00088 0.00001 V21 TOT/SRF= -0.00088 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00088 -0.00088 -0.00140 0.00000 0.00000 0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 -0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7764 0.4920 -0.8354 -0.4110 1.0000 0.4330 1.0000 0.7930 :ANG046: ANGLE WITH OLD X-AXIS = 42.6 :ETA046: ASYMM. ETA = 0.87817 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24803E+00 :EFG047: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= 0.00275 0.00004 V21 TOT/SRF= 0.00275 0.00004 V21M TOT/SRF= 0.00002 0.00000 -0.00031 0.00275 0.00275 -0.00399 0.00000 0.00000 0.00275 -0.00034 0.00002 0.00000 0.00387 0.00000 0.00275 0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757 -0.7496 0.6589 1.0000 -0.5899 0.8579 -0.9730 :ANG047: ANGLE WITH OLD X-AXIS = 45.4 :ETA047: ASYMM. ETA = 0.93713 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24803E+00 :EFG048: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00088 -0.00001 V21 TOT/SRF= -0.00088 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00088 -0.00088 -0.00140 0.00000 0.00000 -0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 -0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7768 -0.4921 0.8357 0.4116 1.0000 0.4328 1.0000 -0.7938 :ANG048: ANGLE WITH OLD X-AXIS = 42.6 :ETA048: ASYMM. ETA = 0.87748 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24783E+00 :EFG049: EFG = 0.01225 *10**21 V / m**2 V20 TOT/SRF= 0.00627 0.00007 V22 TOT/SRF= 0.00224 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00826 0.00009 V21M TOT/SRF= 0.00000 0.00000 -0.00139 0.00000 0.00826 0.01225 0.00000 0.00000 0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000 0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586 MAIN DIRECTIONS OF THE EFG 0.6060 1.0000 0.0010 0.0000 -0.0014 1.0000 1.0000 -0.6060 -0.0006 :ANG049: ANGLE WITH OLD X-AXIS = 58.8 :ETA049: ASYMM. ETA = 0.04360 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24822E+00 :EFG050: EFG = -0.01155 *10**21 V / m**2 V20 TOT/SRF= -0.00512 -0.00007 V22 TOT/SRF= -0.00230 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00829 0.00009 V21M TOT/SRF= 0.00000 0.00000 0.00066 0.00000 0.00829 -0.01155 0.00000 0.00000 0.00000 0.00526 0.00000 0.00000 0.00629 0.00000 0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526 MAIN DIRECTIONS OF THE EFG -0.6795 1.0000 -0.0005 0.0000 0.0008 1.0000 1.0000 0.6795 -0.0004 :ANG050: ANGLE WITH OLD X-AXIS = 124.2 :ETA050: ASYMM. ETA = 0.08954 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24799E+00 :EFG051: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00001 V22 TOT/SRF= -0.00095 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00000 -0.00004 -0.00160 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00130 0.00000 -0.00004 0.00000 0.00130 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0128 0.0000 0.0000 0.0000 1.0000 0.0128 1.0000 0.0000 :ANG051: ANGLE WITH OLD X-AXIS = 0.7 :ETA051: ASYMM. ETA = 0.62545 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24807E+00 :EFG052: EFG = -0.00089 *10**21 V / m**2 V20 TOT/SRF= 0.00001 -0.00001 V22 TOT/SRF= 0.00089 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 0.00000 -0.00004 0.00088 0.00000 0.00000 0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0430 0.0000 0.0000 0.0000 1.0000 -0.0430 1.0000 0.0000 :ANG052: ANGLE WITH OLD X-AXIS = 2.5 :ETA052: ASYMM. ETA = 0.98629 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24783E+00 :EFG053: EFG = 0.01225 *10**21 V / m**2 V20 TOT/SRF= 0.00627 0.00007 V22 TOT/SRF= 0.00224 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00826 -0.00009 V21M TOT/SRF= 0.00000 0.00000 -0.00139 0.00000 -0.00826 0.01225 0.00000 0.00000 0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000 -0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586 MAIN DIRECTIONS OF THE EFG -0.6060 1.0000 0.0010 0.0000 -0.0014 1.0000 1.0000 0.6060 0.0006 :ANG053: ANGLE WITH OLD X-AXIS = 121.2 :ETA053: ASYMM. ETA = 0.04360 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24822E+00 :EFG054: EFG = -0.01155 *10**21 V / m**2 V20 TOT/SRF= -0.00512 -0.00007 V22 TOT/SRF= -0.00230 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00829 -0.00009 V21M TOT/SRF= 0.00000 0.00000 0.00066 0.00000 -0.00829 -0.01155 0.00000 0.00000 0.00000 0.00526 0.00000 0.00000 0.00629 0.00000 -0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526 MAIN DIRECTIONS OF THE EFG 0.6795 1.0000 -0.0005 0.0000 0.0008 1.0000 1.0000 -0.6795 0.0004 :ANG054: ANGLE WITH OLD X-AXIS = 55.8 :ETA054: ASYMM. ETA = 0.08954 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24799E+00 :EFG055: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00001 V22 TOT/SRF= -0.00095 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00000 0.00004 -0.00160 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00130 0.00000 0.00004 0.00000 0.00130 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0128 0.0000 0.0000 0.0000 1.0000 -0.0128 1.0000 0.0000 :ANG055: ANGLE WITH OLD X-AXIS = 0.7 :ETA055: ASYMM. ETA = 0.62545 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24807E+00 :EFG056: EFG = -0.00089 *10**21 V / m**2 V20 TOT/SRF= 0.00001 -0.00001 V22 TOT/SRF= 0.00089 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 0.00000 0.00004 0.00088 0.00000 0.00000 0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0430 0.0000 0.0000 0.0000 1.0000 0.0430 1.0000 0.0000 :ANG056: ANGLE WITH OLD X-AXIS = 2.5 :ETA056: ASYMM. ETA = 0.98629 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24783E+00 :EFG057: EFG = 0.01152 *10**21 V / m**2 V20 TOT/SRF= -0.00422 -0.00005 V22 TOT/SRF= -0.00382 -0.00005 V22M TOT/SRF= 0.00825 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00139 0.00825 0.00000 0.01152 0.00000 0.00000 0.00825 0.00626 0.00000 0.00000 -0.00666 0.00000 0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487 MAIN DIRECTIONS OF THE EFG 0.6388 1.0000 0.0000 1.0000 -0.6388 0.0000 0.0000 0.0000 1.0000 :ANG057: ANGLE WITH OLD X-AXIS = 57.4 :ETA057: ASYMM. ETA = 0.15523 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24822E+00 :EFG058: EFG = -0.01221 *10**21 V / m**2 V20 TOT/SRF= 0.00539 0.00005 V22 TOT/SRF= 0.00377 0.00005 V22M TOT/SRF= 0.00828 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00066 0.00828 0.00000 -0.01221 0.00000 0.00000 0.00828 -0.00689 0.00000 0.00000 0.00598 0.00000 0.00000 0.00000 0.00623 0.00000 0.00000 0.00623 MAIN DIRECTIONS OF THE EFG -0.6433 1.0000 0.0000 1.0000 0.6433 0.0000 0.0000 0.0000 1.0000 :ANG058: ANGLE WITH OLD X-AXIS = 122.8 :ETA058: ASYMM. ETA = 0.02008 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24783E+00 :EFG059: EFG = 0.01154 *10**21 V / m**2 V20 TOT/SRF= -0.00422 -0.00005 V22 TOT/SRF= -0.00383 -0.00005 V22M TOT/SRF= -0.00826 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00139 -0.00826 0.00000 0.01154 0.00000 0.00000 -0.00826 0.00627 0.00000 0.00000 -0.00667 0.00000 0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487 MAIN DIRECTIONS OF THE EFG -0.6386 1.0000 0.0000 1.0000 0.6386 0.0000 0.0000 0.0000 1.0000 :ANG059: ANGLE WITH OLD X-AXIS = 122.6 :ETA059: ASYMM. ETA = 0.15557 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24822E+00 :EFG060: EFG = -0.01223 *10**21 V / m**2 V20 TOT/SRF= 0.00540 0.00005 V22 TOT/SRF= 0.00378 0.00005 V22M TOT/SRF= -0.00829 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00067 -0.00829 0.00000 -0.01223 0.00000 0.00000 -0.00829 -0.00690 0.00000 0.00000 0.00600 0.00000 0.00000 0.00000 0.00623 0.00000 0.00000 0.00623 MAIN DIRECTIONS OF THE EFG 0.6429 1.0000 0.0000 1.0000 -0.6429 0.0000 0.0000 0.0000 1.0000 :ANG060: ANGLE WITH OLD X-AXIS = 57.3 :ETA060: ASYMM. ETA = 0.01941 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24799E+00 :EFG061: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00111 0.00001 V22 TOT/SRF= -0.00096 -0.00001 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 -0.00004 0.00000 -0.00160 0.00000 0.00000 -0.00004 0.00032 0.00000 0.00000 0.00032 0.00000 0.00000 0.00000 0.00128 0.00000 0.00000 0.00128 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0194 0.0000 0.0194 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG061: ANGLE WITH OLD X-AXIS = 1.1 :ETA061: ASYMM. ETA = 0.60095 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24807E+00 :EFG062: EFG = -0.00097 *10**21 V / m**2 V20 TOT/SRF= 0.00008 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 -0.00004 0.00000 0.00088 0.00000 0.00000 -0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0204 0.0000 -0.0204 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG062: ANGLE WITH OLD X-AXIS = 1.2 :ETA062: ASYMM. ETA = 0.81453 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24799E+00 :EFG063: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00111 0.00001 V22 TOT/SRF= -0.00096 -0.00001 V22M TOT/SRF= 0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00004 0.00000 -0.00160 0.00000 0.00000 0.00004 0.00032 0.00000 0.00000 0.00032 0.00000 0.00000 0.00000 0.00128 0.00000 0.00000 0.00128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0193 0.0000 -0.0193 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG063: ANGLE WITH OLD X-AXIS = 1.1 :ETA063: ASYMM. ETA = 0.60086 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24807E+00 :EFG064: EFG = -0.00097 *10**21 V / m**2 V20 TOT/SRF= 0.00008 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 0.00004 0.00000 0.00088 0.00000 0.00000 0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0203 0.0000 0.0203 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG064: ANGLE WITH OLD X-AXIS = 1.2 :ETA064: ASYMM. ETA = 0.81409 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.203 -0.014 -0.128 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.244 -0.013 0.186 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.243 -0.014 0.185 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.203 -0.013 -0.128 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.203 -0.014 -0.128 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.244 -0.013 0.186 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.243 -0.014 0.185 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.203 -0.013 -0.128 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 2.792 -2.792 0.030 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 2.807 -2.807 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.035 0.019 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.035 0.020 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.035 0.019 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.035 0.020 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.029 -0.002 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.029 -0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.877 0.877 0.023 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.397 -0.396 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.876 0.875 0.034 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.397 -0.396 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.079 0.073 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.084 -0.079 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.078 0.073 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.084 -0.079 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.876 0.875 0.029 -0.005 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.397 -0.396 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.079 0.073 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.084 -0.079 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.876 0.875 0.029 0.005 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.397 -0.396 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.079 0.073 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.084 -0.079 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 1.368 1.368 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.417 -0.417 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.172 0.171 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.207 -0.207 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.172 0.171 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.207 -0.207 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.059 0.057 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.060 -0.057 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 0.256 0.255 -0.017 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 0.170 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.256 0.255 -0.015 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.171 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.256 0.255 -0.017 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.171 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.255 0.255 -0.015 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.171 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.649 -0.351 -0.016 -0.546 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.652 -0.351 -0.016 0.549 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.064 0.004 -0.016 -0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.064 0.005 -0.016 0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.649 -0.351 -0.016 0.546 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.652 -0.351 -0.016 -0.549 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.064 0.004 -0.016 0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.064 0.005 -0.016 -0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.662 -0.350 -0.561 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.638 -0.351 0.533 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.635 -0.351 0.530 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.665 -0.351 -0.564 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.078 0.004 -0.078 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.046 0.005 0.046 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.046 0.004 0.046 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.078 0.005 -0.078 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985494E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985494E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213190E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213190E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213190E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213190E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216244E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216244E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212450E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212450E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213186E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213186E-04 :DEN : DENSITY INTEGRAL = -17782.20130606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12294 -0.47255 -0.65039 v5,v5c,v5x -1.12269 -0.47230 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377066 -3.7372281 -3.7372202 -3.7372094 -3.7372065 :EIG00006: -3.7372041 -3.7372007 -3.7371632 -3.7371541 -3.7371451 :EIG00011: -3.7371417 -3.7371416 -3.7371379 -3.7371373 -3.7371358 :EIG00016: -3.7371342 -3.7371321 -3.7371312 -3.7371291 -3.7371289 :EIG00021: -3.7371276 -3.7371275 -3.7371205 -3.7371198 -3.7371048 :EIG00026: -3.7370368 -3.7370333 -3.7370309 -3.7370307 -3.7370210 :EIG00031: -3.7370174 -3.7364994 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1.4097047 1.4097607 1.4156837 1.4157444 :EIG00591: 1.4158076 1.4225058 1.4225398 1.4225798 1.4388780 :EIG00596: 1.4388854 1.4388887 1.4544631 1.4544946 1.4545383 :EIG00601: 1.4580264 1.4580328 1.4580391 1.4636043 1.4636320 :EIG00606: 1.4637138 1.4637162 1.4637848 1.4638226 1.4655568 :EIG00611: 1.4656454 1.4657393 1.4727256 1.4727405 1.4757190 :EIG00616: 1.4962913 1.4963936 1.4965039 1.5146982 1.5147685 :EIG00621: 1.5148431 1.5179015 1.5179314 1.5179452 1.5184244 :EIG00626: 1.5184489 1.5184535 1.5365208 1.5365462 1.5366188 :EIG00631: 1.5366281 1.5367046 1.5367290 1.5596118 1.5596773 :EIG00636: 1.5597375 1.5597475 1.5598035 1.5598717 1.5662340 :EIG00641: 1.5662586 1.5662827 1.5985874 1.6061937 1.6062374 :EIG00646: 1.6062854 1.6197665 1.6198264 1.6198684 1.6198777 :EIG00651: 1.6199201 1.6199741 1.6319278 1.6319522 1.6319791 :EIG00656: 1.6343431 1.6344164 1.6344725 1.6442243 1.6443307 :EIG00661: 1.6443721 1.6443759 1.6444147 1.6445186 1.6484238 :EIG00666: 1.6484419 1.6484514 1.6501797 1.6502107 1.6502452 :EIG00671: 1.6703161 1.6703481 1.6703809 1.6725820 1.6725975 :EIG00676: 1.6726911 1.6726934 1.6727958 1.6728083 1.6894619 :EIG00681: 1.6998753 1.6998964 1.7092738 1.7092935 1.7093706 :EIG00686: 1.7093801 1.7094418 1.7094682 1.7108720 1.7109364 :EIG00691: 1.7110105 1.7142003 1.7142299 1.7142482 1.7206444 :EIG00696: 1.7206626 1.7206821 1.7398382 1.7399198 1.7399984 :EIG00701: 1.7659360 1.7660106 1.7660701 1.7742856 1.7742924 :EIG00706: 1.7742986 1.8064336 1.8064511 1.8064968 1.8065058 :EIG00711: 1.8065461 1.8065678 1.8101192 1.8101322 1.8101411 :EIG00716: 1.8154368 1.8154864 1.8155425 1.8161268 1.8161473 :EIG00721: 1.8161683 1.8229561 1.8230025 1.8230280 1.8246390 :EIG00726: 1.8246459 1.8246618 1.8287482 1.8287634 1.8287941 :EIG00731: 1.8288022 1.8288280 1.8288450 1.8385561 1.8385693 :EIG00736: 1.8422772 1.8422800 1.8422829 1.8555328 1.8555933 :EIG00741: 1.8556214 1.8556275 1.8556560 1.8557132 1.8670952 :EIG00746: 1.8671401 1.8671700 1.8895388 1.8895616 1.8895781 :EIG00751: 1.8952171 1.8952416 1.8952816 1.8952831 1.8953252 :EIG00756: 1.8953464 1.9121321 1.9121505 1.9121508 1.9219690 :EIG00761: 1.9219709 1.9220015 1.9230618 1.9230657 1.9230681 :EIG00766: 1.9244004 1.9244145 1.9244345 1.9322950 1.9323859 :EIG00771: 1.9324730 1.9341686 1.9341872 1.9355605 1.9355676 :EIG00776: 1.9356061 1.9356175 1.9356576 1.9356646 1.9548798 :EIG00781: 1.9549349 1.9549483 1.9549517 1.9549679 1.9550251 :EIG00786: 1.9651245 1.9651487 1.9652244 1.9652248 1.9653014 :EIG00791: 1.9653296 1.9717965 1.9903261 1.9903668 1.9904109 :EIG00796: 1.9959125 1.9959755 1.9960102 1.9974697 1.9975489 :EIG00801: 1.9975703 2.0318318 2.0319358 2.0320277 2.0511353 :EIG00806: 2.0660059 2.0660460 2.0660842 2.0732672 2.0733081 :EIG00811: 2.0733616 2.0733732 2.0734121 2.0734509 2.0735420 :EIG00816: 2.0735673 2.0735757 2.0778227 2.0778481 2.0778682 :EIG00821: 2.0798006 2.0798168 2.0798423 2.0812120 2.0812413 :EIG00826: 2.0812814 2.0910329 2.0910943 2.0911225 2.0911315 :EIG00831: 2.0911621 2.0912235 2.1074476 2.1074589 2.1074720 :EIG00836: 2.1124511 2.1124937 2.1125278 2.1144365 2.1203172 :EIG00841: 2.1203819 2.1204275 2.1204294 2.1204722 2.1204958 :EIG00846: 2.1219086 2.1219822 2.1220820 2.1343693 2.1343873 :EIG00851: 2.1599294 2.1599996 2.1600161 2.1600215 2.1600413 :EIG00856: 2.1600954 2.1623489 2.1623827 2.1624310 2.1725910 :EIG00861: 2.1726802 2.1727138 2.1727860 2.1728731 2.1817188 :EIG00866: 2.1817624 2.1817955 2.1919386 2.1919627 2.1920233 :EIG00871: 2.1920258 2.1920883 2.1921099 2.2029104 2.2029966 :EIG00876: 2.2030903 2.2053175 2.2054325 2.2055361 2.2202801 :EIG00881: 2.2203389 2.2203905 2.2334523 2.2335020 2.2335536 :EIG00886: 2.2408058 2.2408602 2.2408894 2.2408949 2.2409201 :EIG00891: 2.2409724 2.2482285 2.2482637 2.2483013 2.2601683 :EIG00896: 2.2602304 2.2602787 2.2679405 2.2679461 2.2679560 :EIG00901: 2.2729759 2.2730172 2.2732084 2.2732710 2.2733495 :EIG00906: 2.2825473 2.2826064 2.2826665 2.2910114 2.2965813 :EIG00911: 2.2966031 2.2966436 2.2966457 2.2966855 2.2967119 :EIG00916: 2.3000540 2.3000821 2.3001737 2.3001783 2.3002705 :EIG00921: 2.3003023 2.3094454 2.3094729 2.3094990 2.3274738 :EIG00926: 2.3274810 2.3274888 2.3439498 2.3439966 2.3440399 :EIG00931: 2.3706596 2.3707953 2.3709153 2.3756425 2.3756767 :EIG00936: 2.3757162 2.3775664 2.3787189 2.3787626 2.3788226 :EIG00941: 2.3847516 2.3847888 2.3848328 2.3871013 2.3871140 :EIG00946: 2.3871242 2.3972387 2.3972433 2.3972511 2.4000543 :EIG00951: 2.4001818 2.4003002 2.4052351 2.4052608 2.4052969 :EIG00956: 2.4052988 2.4053346 2.4053660 2.4150101 2.4150164 :EIG00961: 2.4150226 2.4219089 2.4219296 2.4237725 2.4237869 :EIG00966: 2.4238084 2.4312881 2.4312956 2.4313266 2.4313315 :EIG00971: 2.4313672 2.4313722 2.4376182 2.4376397 2.4376755 :EIG00976: 2.4376775 2.4377161 2.4377227 2.4383353 2.4383432 :EIG00981: 2.4383694 2.4693987 2.4694483 2.4694936 2.4694953 :EIG00986: 2.4695376 2.4695857 2.4829282 2.4829461 2.4829632 :EIG00991: 2.4854756 2.4855026 2.4855262 2.4855373 2.4855485 :EIG00996: 2.4855783 2.4888320 2.4888486 2.4888705 2.4888722 :EIG01001: 2.4888952 2.4889083 2.4907368 2.4958620 2.4958913 :EIG01006: 2.4959163 2.4993666 2.4993971 2.4994309 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154536 -0.154536 2.00000000 :BAN00247: 247 -0.154521 -0.154521 2.00000000 :BAN00248: 248 -0.154505 -0.154505 2.00000000 :BAN00249: 249 -0.153841 -0.153841 2.00000000 :BAN00250: 250 -0.153799 -0.153799 2.00000000 :BAN00251: 251 -0.153757 -0.153757 2.00000000 :BAN00252: 252 -0.151678 -0.151678 2.00000000 :BAN00253: 253 -0.151663 -0.151663 2.00000000 :BAN00254: 254 -0.151647 -0.151647 2.00000000 :BAN00255: 255 -0.143227 -0.143227 2.00000000 :BAN00256: 256 -0.143226 -0.143226 2.00000000 :BAN00257: 257 0.263326 0.263326 0.00000000 :BAN00258: 258 0.335811 0.335811 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335961 0.335961 0.00000000 :BAN00261: 261 0.381403 0.381403 0.00000000 Energy to separate low and high energystates: -0.31776 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00063 0.00003 0.00018 0.00045 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164083 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00045 0.00003 -0.00036 -0.00009 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164093 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00063 -0.00003 0.00018 0.00045 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164083 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00045 -0.00003 -0.00036 -0.00009 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164093 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00063 0.00003 0.00018 0.00045 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164083 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ006: 0.00045 0.00003 -0.00036 -0.00009 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164093 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00063 -0.00003 0.00018 0.00045 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164083 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ008: 0.00045 -0.00003 -0.00036 -0.00009 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.163249 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0681 6.0464 0.0379 0.0086 2.0152 2.0156 2.0156 0.0152 0.0152 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ009: 0.01587 0.00001 -0.00807 -0.00780 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164962 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0686 6.0471 0.0383 0.0087 2.0159 2.0156 2.0156 0.0153 0.0154 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0667 -0.2368 0.0762 -0.2037 0.0352 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ010: -0.01639 0.00001 0.00806 0.00833 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164082 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00076 0.00000 0.00094 -0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164095 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ012: 0.00058 0.00000 -0.00112 0.00054 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164082 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00076 0.00000 -0.00045 0.00121 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164095 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ014: 0.00058 0.00000 0.00027 -0.00085 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164087 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00030 0.00000 0.00002 0.00029 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164090 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ016: 0.00012 0.00000 -0.00020 0.00007 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164087 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00011 -0.00314 -0.00005 0.00017 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164088 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ018: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00011 0.00315 -0.00005 0.00017 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164088 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ020: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164088 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00009 -0.00001 -0.00009 0.00018 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164088 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ022: -0.00009 0.00001 -0.00009 0.00018 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164088 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00009 0.00001 -0.00009 0.00018 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164088 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ024: -0.00009 -0.00001 -0.00009 0.00018 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164087 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00011 0.00000 -0.00010 0.00022 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164088 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ026: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164088 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164088 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ028: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00011 0.00000 -0.00010 0.00022 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164088 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ030: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164088 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164088 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ032: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400329 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00080 -0.00005 -0.00009 0.00089 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400319 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: -0.00026 0.00000 -0.00036 0.00062 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400320 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00030 0.00000 -0.00034 0.00064 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400320 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: -0.00029 0.00000 -0.00035 0.00064 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400320 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00030 0.00000 -0.00035 0.00064 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400320 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: -0.00029 0.00000 -0.00035 0.00064 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400320 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400320 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400320 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00031 -0.00271 -0.00034 0.00065 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.400320 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ042: -0.00029 0.00087 -0.00035 0.00064 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400320 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00031 0.00271 -0.00034 0.00065 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400320 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: -0.00029 -0.00087 -0.00035 0.00064 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400320 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00031 -0.00271 -0.00034 0.00065 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400320 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: -0.00029 0.00087 -0.00035 0.00064 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400320 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00031 0.00271 -0.00034 0.00065 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400320 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: -0.00029 -0.00087 -0.00035 0.00064 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400295 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00136 0.00000 -0.00580 0.00716 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400344 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: 0.00063 0.00000 0.00520 -0.00582 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400320 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00158 0.00000 0.00029 0.00129 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: 0.00086 0.00000 -0.00088 0.00002 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400295 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00136 0.00000 -0.00580 0.00716 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400344 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: 0.00063 0.00000 0.00520 -0.00582 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00158 0.00000 0.00029 0.00129 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: 0.00086 0.00000 -0.00088 0.00002 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400295 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00136 0.00815 0.00617 -0.00480 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400344 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: 0.00063 0.00818 -0.00680 0.00617 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400295 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00137 -0.00817 0.00618 -0.00481 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400344 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: 0.00064 -0.00819 -0.00681 0.00618 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400320 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00158 -0.00004 0.00031 0.00127 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: 0.00086 -0.00004 -0.00096 0.00011 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00158 0.00004 0.00031 0.00127 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: 0.00086 0.00004 -0.00097 0.00011 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.209569628 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 0.060 0.003 0.040 0.044 :1S 001: 1S -75.535278687 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.064 0.003 -0.047 -0.044 :1S 002: 1S -75.535056420 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.064 0.003 -0.047 0.044 :1S 003: 1S -75.535278839 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.060 0.003 0.041 -0.044 :1S 004: 1S -75.535056268 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.060 0.003 0.040 -0.044 :1S 005: 1S -75.535278841 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.064 0.003 -0.047 0.044 :1S 006: 1S -75.535056265 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.064 0.003 -0.047 -0.044 :1S 007: 1S -75.535278684 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.060 0.003 0.041 0.044 :1S 008: 1S -75.535056423 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 1.115 1.115 -0.003 0.000 :1S 009: 1S -75.535750251 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 1.130 1.130 -0.003 0.000 :1S 010: 1S -75.534480734 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.007 -0.006 -0.003 0.000 :1S 011: 1S -75.535285438 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.007 -0.006 -0.003 0.000 :1S 012: 1S -75.535049497 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.007 -0.006 -0.003 0.000 :1S 013: 1S -75.535285456 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.007 -0.006 -0.003 0.000 :1S 014: 1S -75.535049477 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.003 0.000 -0.003 0.000 :1S 015: 1S -75.535239117 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.003 0.000 -0.003 0.000 :1S 016: 1S -75.535195462 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.267 -0.267 -0.001 0.000 :1S 017: 1S -75.535218071 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.114 0.114 -0.003 0.000 :1S 018: 1S -75.535217024 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.267 -0.267 -0.005 0.000 :1S 019: 1S -75.535218071 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.114 0.114 -0.003 0.000 :1S 020: 1S -75.535217026 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.020 -0.020 -0.003 0.000 :1S 021: 1S -75.535217366 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.022 0.022 -0.003 0.000 :1S 022: 1S -75.535217151 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.020 -0.020 -0.003 0.000 :1S 023: 1S -75.535217365 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.022 0.022 -0.003 0.000 :1S 024: 1S -75.535217151 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.267 -0.267 -0.003 0.002 :1S 025: 1S -75.535218072 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.114 0.114 -0.003 0.000 :1S 026: 1S -75.535217024 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.020 -0.020 -0.003 0.000 :1S 027: 1S -75.535217366 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.022 0.022 -0.003 0.000 :1S 028: 1S -75.535217152 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.267 -0.267 -0.003 -0.002 :1S 029: 1S -75.535218072 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.114 0.114 -0.003 0.000 :1S 030: 1S -75.535217024 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.020 -0.020 -0.003 0.000 :1S 031: 1S -75.535217366 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.022 0.022 -0.003 0.000 :1S 032: 1S -75.535217152 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 2.485 -2.485 0.025 0.000 :1S 033: 1S -201.646071150 Ry :2S 033: 2S -18.028640949 Ry :2PP033: 2P* -13.622260376 Ry :2P 033: 2P -13.497590296 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.455 0.455 0.025 0.000 :1S 034: 1S -201.646075482 Ry :2S 034: 2S -18.028644592 Ry :2PP034: 2P* -13.622264092 Ry :2P 034: 2P -13.497594007 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.187 -0.185 0.025 0.000 :1S 035: 1S -201.646075813 Ry :2S 035: 2S -18.028644953 Ry :2PP035: 2P* -13.622264450 Ry :2P 035: 2P -13.497594365 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.226 0.225 0.025 0.000 :1S 036: 1S -201.646075536 Ry :2S 036: 2S -18.028644673 Ry :2PP036: 2P* -13.622264170 Ry :2P 036: 2P -13.497594085 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.187 -0.186 0.025 0.000 :1S 037: 1S -201.646075813 Ry :2S 037: 2S -18.028644953 Ry :2PP037: 2P* -13.622264449 Ry :2P 037: 2P -13.497594365 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.226 0.225 0.025 0.000 :1S 038: 1S -201.646075535 Ry :2S 038: 2S -18.028644672 Ry :2PP038: 2P* -13.622264169 Ry :2P 038: 2P -13.497594084 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.067 -0.062 0.025 0.000 :1S 039: 1S -201.646075699 Ry :2S 039: 2S -18.028644866 Ry :2PP039: 2P* -13.622264360 Ry :2P 039: 2P -13.497594276 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.067 0.062 0.025 0.000 :1S 040: 1S -201.646075506 Ry :2S 040: 2S -18.028644671 Ry :2PP040: 2P* -13.622264165 Ry :2P 040: 2P -13.497594080 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 0.278 -0.277 0.026 0.001 :1S 041: 1S -201.646076090 Ry :2S 041: 2S -18.028645231 Ry :2PP041: 2P* -13.622264727 Ry :2P 041: 2P -13.497594643 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 0.185 0.183 0.025 0.000 :1S 042: 1S -201.646075566 Ry :2S 042: 2S -18.028644704 Ry :2PP042: 2P* -13.622264200 Ry :2P 042: 2P -13.497594116 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.278 -0.277 0.024 0.001 :1S 043: 1S -201.646076090 Ry :2S 043: 2S -18.028645230 Ry :2PP043: 2P* -13.622264726 Ry :2P 043: 2P -13.497594642 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.185 0.183 0.025 0.000 :1S 044: 1S -201.646075566 Ry :2S 044: 2S -18.028644704 Ry :2PP044: 2P* -13.622264201 Ry :2P 044: 2P -13.497594116 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.278 -0.277 0.026 -0.001 :1S 045: 1S -201.646076090 Ry :2S 045: 2S -18.028645231 Ry :2PP045: 2P* -13.622264727 Ry :2P 045: 2P -13.497594643 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.185 0.183 0.025 0.000 :1S 046: 1S -201.646075566 Ry :2S 046: 2S -18.028644704 Ry :2PP046: 2P* -13.622264200 Ry :2P 046: 2P -13.497594116 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.278 -0.277 0.024 -0.001 :1S 047: 1S -201.646076090 Ry :2S 047: 2S -18.028645230 Ry :2PP047: 2P* -13.622264726 Ry :2P 047: 2P -13.497594642 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.185 0.183 0.025 0.000 :1S 048: 1S -201.646075566 Ry :2S 048: 2S -18.028644704 Ry :2PP048: 2P* -13.622264201 Ry :2P 048: 2P -13.497594116 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.728 0.396 0.025 0.611 :1S 049: 1S -201.646270111 Ry :2S 049: 2S -18.028840410 Ry :2PP049: 2P* -13.622459787 Ry :2P 049: 2P -13.497789709 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.731 0.396 0.025 -0.614 :1S 050: 1S -201.645881279 Ry :2S 050: 2S -18.028449187 Ry :2PP050: 2P* -13.622068812 Ry :2P 050: 2P -13.497398720 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.072 -0.005 0.025 0.067 :1S 051: 1S -201.646113611 Ry :2S 051: 2S -18.028683234 Ry :2PP051: 2P* -13.622302680 Ry :2P 051: 2P -13.497632598 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.071 -0.006 0.025 -0.066 :1S 052: 1S -201.646038014 Ry :2S 052: 2S -18.028606645 Ry :2PP052: 2P* -13.622226195 Ry :2P 052: 2P -13.497556108 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.728 0.396 0.025 -0.611 :1S 053: 1S -201.646270111 Ry :2S 053: 2S -18.028840410 Ry :2PP053: 2P* -13.622459787 Ry :2P 053: 2P -13.497789709 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.731 0.396 0.025 0.614 :1S 054: 1S -201.645881279 Ry :2S 054: 2S -18.028449187 Ry :2PP054: 2P* -13.622068812 Ry :2P 054: 2P -13.497398720 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.072 -0.005 0.025 -0.067 :1S 055: 1S -201.646113611 Ry :2S 055: 2S -18.028683234 Ry :2PP055: 2P* -13.622302680 Ry :2P 055: 2P -13.497632598 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.071 -0.006 0.025 0.066 :1S 056: 1S -201.646038014 Ry :2S 056: 2S -18.028606646 Ry :2PP056: 2P* -13.622226195 Ry :2P 056: 2P -13.497556108 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.748 0.395 0.635 0.000 :1S 057: 1S -201.646270007 Ry :2S 057: 2S -18.028840314 Ry :2PP057: 2P* -13.622459689 Ry :2P 057: 2P -13.497789612 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.709 0.396 -0.588 0.000 :1S 058: 1S -201.645881379 Ry :2S 058: 2S -18.028449280 Ry :2PP058: 2P* -13.622068906 Ry :2P 058: 2P -13.497398814 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.706 0.395 -0.585 0.000 :1S 059: 1S -201.646270039 Ry :2S 059: 2S -18.028840343 Ry :2PP059: 2P* -13.622459719 Ry :2P 059: 2P -13.497789641 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.751 0.396 0.638 0.000 :1S 060: 1S -201.645881363 Ry :2S 060: 2S -18.028449266 Ry :2PP060: 2P* -13.622068892 Ry :2P 060: 2P -13.497398800 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.092 -0.005 0.092 0.000 :1S 061: 1S -201.646113617 Ry :2S 061: 2S -18.028683240 Ry :2PP061: 2P* -13.622302686 Ry :2P 061: 2P -13.497632604 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.042 -0.006 -0.042 0.000 :1S 062: 1S -201.646038009 Ry :2S 062: 2S -18.028606640 Ry :2PP062: 2P* -13.622226190 Ry :2P 062: 2P -13.497556102 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.043 -0.005 -0.042 0.000 :1S 063: 1S -201.646113617 Ry :2S 063: 2S -18.028683239 Ry :2PP063: 2P* -13.622302685 Ry :2P 063: 2P -13.497632604 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.092 -0.006 0.091 0.000 :1S 064: 1S -201.646038007 Ry :2S 064: 2S -18.028606638 Ry :2PP064: 2P* -13.622226188 Ry :2P 064: 2P -13.497556100 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044774 0.000000 823.018015 873.062789 :RTO002: 2 50.047333 0.000000 823.017865 873.065198 :RTO003: 3 50.044774 0.000000 823.018015 873.062788 :RTO004: 4 50.047333 0.000000 823.017865 873.065198 :RTO005: 5 50.044774 0.000000 823.018015 873.062789 :RTO006: 6 50.047333 0.000000 823.017865 873.065198 :RTO007: 7 50.044774 0.000000 823.018015 873.062789 :RTO008: 8 50.047333 0.000000 823.017865 873.065198 :RTO009: 9 50.048155 0.000000 823.017851 873.066005 :RTO010: 10 50.047664 0.000000 823.017811 873.065475 :RTO011: 11 50.044814 0.000000 823.018013 873.062827 :RTO012: 12 50.047291 0.000000 823.017867 873.065158 :RTO013: 13 50.044814 0.000000 823.018013 873.062827 :RTO014: 14 50.047291 0.000000 823.017867 873.065158 :RTO015: 15 50.044395 0.000000 823.018037 873.062432 :RTO016: 16 50.043998 0.000000 823.018060 873.062058 :RTO017: 17 50.044202 0.000000 823.018048 873.062250 :RTO018: 18 50.044194 0.000000 823.018048 873.062242 :RTO019: 19 50.044202 0.000000 823.018048 873.062250 :RTO020: 20 50.044194 0.000000 823.018049 873.062243 :RTO021: 21 50.044197 0.000000 823.018048 873.062246 :RTO022: 22 50.044195 0.000000 823.018049 873.062244 :RTO023: 23 50.044197 0.000000 823.018048 873.062246 :RTO024: 24 50.044195 0.000000 823.018049 873.062244 :RTO025: 25 50.044202 0.000000 823.018048 873.062250 :RTO026: 26 50.044194 0.000000 823.018049 873.062243 :RTO027: 27 50.044197 0.000000 823.018048 873.062246 :RTO028: 28 50.044195 0.000000 823.018049 873.062244 :RTO029: 29 50.044202 0.000000 823.018048 873.062250 :RTO030: 30 50.044194 0.000000 823.018049 873.062243 :RTO031: 31 50.044197 0.000000 823.018048 873.062245 :RTO032: 32 50.044195 0.000000 823.018049 873.062244 :RTO033: 33 25.473588 0.000000 3536.577561 3562.051149 :RTO034: 34 25.473587 0.000000 3536.577569 3562.051156 :RTO035: 35 25.473586 0.000000 3536.577569 3562.051155 :RTO036: 36 25.473586 0.000000 3536.577569 3562.051155 :RTO037: 37 25.473586 0.000000 3536.577569 3562.051155 :RTO038: 38 25.473586 0.000000 3536.577569 3562.051155 :RTO039: 39 25.473585 0.000000 3536.577569 3562.051154 :RTO040: 40 25.473585 0.000000 3536.577569 3562.051154 :RTO041: 41 25.473586 0.000000 3536.577569 3562.051155 :RTO042: 42 25.473586 0.000000 3536.577569 3562.051155 :RTO043: 43 25.473586 0.000000 3536.577569 3562.051155 :RTO044: 44 25.473586 0.000000 3536.577569 3562.051155 :RTO045: 45 25.473586 0.000000 3536.577569 3562.051155 :RTO046: 46 25.473586 0.000000 3536.577569 3562.051155 :RTO047: 47 25.473586 0.000000 3536.577569 3562.051155 :RTO048: 48 25.473586 0.000000 3536.577569 3562.051155 :RTO049: 49 25.473559 0.000000 3536.577556 3562.051115 :RTO050: 50 25.473617 0.000000 3536.577583 3562.051200 :RTO051: 51 25.473582 0.000000 3536.577563 3562.051145 :RTO052: 52 25.473591 0.000000 3536.577575 3562.051165 :RTO053: 53 25.473559 0.000000 3536.577556 3562.051115 :RTO054: 54 25.473617 0.000000 3536.577583 3562.051200 :RTO055: 55 25.473582 0.000000 3536.577563 3562.051145 :RTO056: 56 25.473591 0.000000 3536.577575 3562.051165 :RTO057: 57 25.473558 0.000000 3536.577556 3562.051114 :RTO058: 58 25.473618 0.000000 3536.577582 3562.051200 :RTO059: 59 25.473559 0.000000 3536.577556 3562.051115 :RTO060: 60 25.473617 0.000000 3536.577583 3562.051200 :RTO061: 61 25.473582 0.000000 3536.577563 3562.051145 :RTO062: 62 25.473591 0.000000 3536.577575 3562.051165 :RTO063: 63 25.473582 0.000000 3536.577563 3562.051145 :RTO064: 64 25.473591 0.000000 3536.577575 3562.051165 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 9 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.923D-10 0.794D-10 0.102D-09 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 8.033E-09 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 6.060E-10 % :INFO : Dynamic rescale 1.002E+01 1.000E-01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Singular value 3.717E+00 Weight 9.995E-01 Projections -5.033E-10 7.117E-10 :INFO : Singular value 3.816E-05 Weight 2.071E-07 Projections -5.032E-10 -7.304E-15 :INFO : Bounds 0.726D-01 0.200D+00 0.100D+00 0.726D-01 :DIRM : MEMORY 2/8 RESCALE 10.02 RED 0.415 PRED 0.445 NEXT 1.000 COND 1.86E+00 :DIRP : |BROYD|= 7.989E-10 |PRATT|= 2.071E-10 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 1.017E-09 |PRATT|= 2.981E-10 ANGLE= 50.3 DEGREES :MIX : MSR1 REGULARIZATION: 8.38E-02 GREED: 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36225096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.144 -0.011 -0.088 -0.113 partial forces :FOR002: 2.ATOM 0.179 -0.010 0.139 0.113 partial forces :FOR003: 3.ATOM 0.179 -0.011 0.138 -0.113 partial forces :FOR004: 4.ATOM 0.143 -0.010 -0.087 0.113 partial forces :FOR005: 5.ATOM 0.144 -0.011 -0.088 0.113 partial forces :FOR006: 6.ATOM 0.179 -0.010 0.139 -0.113 partial forces :FOR007: 7.ATOM 0.179 -0.011 0.138 0.113 partial forces :FOR008: 8.ATOM 0.143 -0.010 -0.087 -0.113 partial forces :FOR009: 9.ATOM 1.677 -1.677 0.027 0.000 partial forces :FOR010: 10.ATOM 1.677 -1.677 0.025 0.000 partial forces :FOR011: 11.ATOM 0.029 0.013 0.026 0.000 partial forces :FOR012: 12.ATOM 0.030 0.014 0.026 0.000 partial forces :FOR013: 13.ATOM 0.029 0.013 0.026 0.000 partial forces :FOR014: 14.ATOM 0.030 0.014 0.026 0.000 partial forces :FOR015: 15.ATOM 0.026 -0.002 0.026 0.000 partial forces :FOR016: 16.ATOM 0.026 -0.001 0.026 0.000 partial forces :FOR017: 17.ATOM 0.610 0.610 0.022 0.000 partial forces :FOR018: 18.ATOM 0.283 -0.282 0.026 0.000 partial forces :FOR019: 19.ATOM 0.609 0.608 0.029 0.000 partial forces :FOR020: 20.ATOM 0.283 -0.282 0.025 0.000 partial forces :FOR021: 21.ATOM 0.059 0.053 0.026 0.000 partial forces :FOR022: 22.ATOM 0.063 -0.057 0.026 0.000 partial forces :FOR023: 23.ATOM 0.059 0.053 0.025 0.000 partial forces :FOR024: 24.ATOM 0.062 -0.057 0.025 0.000 partial forces :FOR025: 25.ATOM 0.609 0.608 0.026 -0.003 partial forces :FOR026: 26.ATOM 0.283 -0.282 0.026 0.000 partial forces :FOR027: 27.ATOM 0.059 0.053 0.026 0.000 partial forces :FOR028: 28.ATOM 0.063 -0.057 0.026 0.000 partial forces :FOR029: 29.ATOM 0.609 0.608 0.026 0.003 partial forces :FOR030: 30.ATOM 0.283 -0.282 0.026 0.000 partial forces :FOR031: 31.ATOM 0.059 0.053 0.026 0.000 partial forces :FOR032: 32.ATOM 0.063 -0.057 0.026 0.000 partial forces :FOR033: 33.ATOM 1.117 -1.117 0.009 0.000 partial forces :FOR034: 34.ATOM 0.039 0.038 0.009 0.000 partial forces :FOR035: 35.ATOM 0.017 -0.014 0.009 0.000 partial forces :FOR036: 36.ATOM 0.020 0.018 0.009 0.000 partial forces :FOR037: 37.ATOM 0.017 -0.015 0.009 0.000 partial forces :FOR038: 38.ATOM 0.020 0.018 0.009 0.000 partial forces :FOR039: 39.ATOM 0.010 -0.005 0.009 0.000 partial forces :FOR040: 40.ATOM 0.010 0.005 0.009 0.000 partial forces :FOR041: 41.ATOM 0.024 -0.022 0.009 0.000 partial forces :FOR042: 42.ATOM 0.016 0.013 0.009 0.000 partial forces :FOR043: 43.ATOM 0.024 -0.022 0.009 0.000 partial forces :FOR044: 44.ATOM 0.016 0.013 0.009 0.000 partial forces :FOR045: 45.ATOM 0.024 -0.022 0.009 0.000 partial forces :FOR046: 46.ATOM 0.016 0.013 0.009 0.000 partial forces :FOR047: 47.ATOM 0.024 -0.022 0.009 0.000 partial forces :FOR048: 48.ATOM 0.016 0.013 0.009 0.000 partial forces :FOR049: 49.ATOM 0.080 0.045 0.009 0.065 partial forces :FOR050: 50.ATOM 0.080 0.045 0.009 -0.065 partial forces :FOR051: 51.ATOM 0.010 -0.001 0.009 0.005 partial forces :FOR052: 52.ATOM 0.010 -0.001 0.009 -0.004 partial forces :FOR053: 53.ATOM 0.080 0.045 0.009 -0.065 partial forces :FOR054: 54.ATOM 0.080 0.045 0.009 0.065 partial forces :FOR055: 55.ATOM 0.010 -0.001 0.009 -0.005 partial forces :FOR056: 56.ATOM 0.010 -0.001 0.009 0.004 partial forces :FOR057: 57.ATOM 0.087 0.045 0.074 0.000 partial forces :FOR058: 58.ATOM 0.071 0.045 -0.055 0.000 partial forces :FOR059: 59.ATOM 0.070 0.044 -0.055 0.000 partial forces :FOR060: 60.ATOM 0.087 0.045 0.074 0.000 partial forces :FOR061: 61.ATOM 0.014 -0.001 0.014 0.000 partial forces :FOR062: 62.ATOM 0.004 -0.001 0.004 0.000 partial forces :FOR063: 63.ATOM 0.004 -0.001 0.004 0.000 partial forces :FOR064: 64.ATOM 0.013 -0.001 0.013 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.011 -0.088 -0.113 partial forces :FCA002: 2.ATOM -0.010 0.139 0.113 partial forces :FCA003: 3.ATOM -0.011 0.138 -0.113 partial forces :FCA004: 4.ATOM -0.010 -0.087 0.113 partial forces :FCA005: 5.ATOM -0.011 -0.088 0.113 partial forces :FCA006: 6.ATOM -0.010 0.139 -0.113 partial forces :FCA007: 7.ATOM -0.011 0.138 0.113 partial forces :FCA008: 8.ATOM -0.010 -0.087 -0.113 partial forces :FCA009: 9.ATOM -1.677 0.027 0.000 partial forces :FCA010: 10.ATOM -1.677 0.025 0.000 partial forces :FCA011: 11.ATOM 0.013 0.026 0.000 partial forces :FCA012: 12.ATOM 0.014 0.026 0.000 partial forces :FCA013: 13.ATOM 0.013 0.026 0.000 partial forces :FCA014: 14.ATOM 0.014 0.026 0.000 partial forces :FCA015: 15.ATOM -0.002 0.026 0.000 partial forces :FCA016: 16.ATOM -0.001 0.026 0.000 partial forces :FCA017: 17.ATOM 0.610 0.022 0.000 partial forces :FCA018: 18.ATOM -0.282 0.026 0.000 partial forces :FCA019: 19.ATOM 0.608 0.029 0.000 partial forces :FCA020: 20.ATOM -0.282 0.025 0.000 partial forces :FCA021: 21.ATOM 0.053 0.026 0.000 partial forces :FCA022: 22.ATOM -0.057 0.026 0.000 partial forces :FCA023: 23.ATOM 0.053 0.025 0.000 partial forces :FCA024: 24.ATOM -0.057 0.025 0.000 partial forces :FCA025: 25.ATOM 0.608 0.026 -0.003 partial forces :FCA026: 26.ATOM -0.282 0.026 0.000 partial forces :FCA027: 27.ATOM 0.053 0.026 0.000 partial forces :FCA028: 28.ATOM -0.057 0.026 0.000 partial forces :FCA029: 29.ATOM 0.608 0.026 0.003 partial forces :FCA030: 30.ATOM -0.282 0.026 0.000 partial forces :FCA031: 31.ATOM 0.053 0.026 0.000 partial forces :FCA032: 32.ATOM -0.057 0.026 0.000 partial forces :FCA033: 33.ATOM -1.117 0.009 0.000 partial forces :FCA034: 34.ATOM 0.038 0.009 0.000 partial forces :FCA035: 35.ATOM -0.014 0.009 0.000 partial forces :FCA036: 36.ATOM 0.018 0.009 0.000 partial forces :FCA037: 37.ATOM -0.015 0.009 0.000 partial forces :FCA038: 38.ATOM 0.018 0.009 0.000 partial forces :FCA039: 39.ATOM -0.005 0.009 0.000 partial forces :FCA040: 40.ATOM 0.005 0.009 0.000 partial forces :FCA041: 41.ATOM -0.022 0.009 0.000 partial forces :FCA042: 42.ATOM 0.013 0.009 0.000 partial forces :FCA043: 43.ATOM -0.022 0.009 0.000 partial forces :FCA044: 44.ATOM 0.013 0.009 0.000 partial forces :FCA045: 45.ATOM -0.022 0.009 0.000 partial forces :FCA046: 46.ATOM 0.013 0.009 0.000 partial forces :FCA047: 47.ATOM -0.022 0.009 0.000 partial forces :FCA048: 48.ATOM 0.013 0.009 0.000 partial forces :FCA049: 49.ATOM 0.045 0.009 0.065 partial forces :FCA050: 50.ATOM 0.045 0.009 -0.065 partial forces :FCA051: 51.ATOM -0.001 0.009 0.005 partial forces :FCA052: 52.ATOM -0.001 0.009 -0.004 partial forces :FCA053: 53.ATOM 0.045 0.009 -0.065 partial forces :FCA054: 54.ATOM 0.045 0.009 0.065 partial forces :FCA055: 55.ATOM -0.001 0.009 -0.005 partial forces :FCA056: 56.ATOM -0.001 0.009 0.004 partial forces :FCA057: 57.ATOM 0.045 0.074 0.000 partial forces :FCA058: 58.ATOM 0.045 -0.055 0.000 partial forces :FCA059: 59.ATOM 0.044 -0.055 0.000 partial forces :FCA060: 60.ATOM 0.045 0.074 0.000 partial forces :FCA061: 61.ATOM -0.001 0.014 0.000 partial forces :FCA062: 62.ATOM -0.001 0.004 0.000 partial forces :FCA063: 63.ATOM -0.001 0.004 0.000 partial forces :FCA064: 64.ATOM -0.001 0.013 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.011000000 -0.088000000 -0.113000000 partial forces :FGL002: 2.ATOM -0.010000000 0.139000000 0.113000000 partial forces :FGL003: 3.ATOM -0.011000000 0.138000000 -0.113000000 partial forces :FGL004: 4.ATOM -0.010000000 -0.087000000 0.113000000 partial forces :FGL005: 5.ATOM -0.011000000 -0.088000000 0.113000000 partial forces :FGL006: 6.ATOM -0.010000000 0.139000000 -0.113000000 partial forces :FGL007: 7.ATOM -0.011000000 0.138000000 0.113000000 partial forces :FGL008: 8.ATOM -0.010000000 -0.087000000 -0.113000000 partial forces :FGL009: 9.ATOM -1.677000000 0.027000000 0.000000000 partial forces :FGL010: 10.ATOM -1.677000000 0.025000000 0.000000000 partial forces :FGL011: 11.ATOM 0.013000000 0.026000000 0.000000000 partial forces :FGL012: 12.ATOM 0.014000000 0.026000000 0.000000000 partial forces :FGL013: 13.ATOM 0.013000000 0.026000000 0.000000000 partial forces :FGL014: 14.ATOM 0.014000000 0.026000000 0.000000000 partial forces :FGL015: 15.ATOM -0.002000000 0.026000000 0.000000000 partial forces :FGL016: 16.ATOM -0.001000000 0.026000000 0.000000000 partial forces :FGL017: 17.ATOM 0.610000000 0.022000000 0.000000000 partial forces :FGL018: 18.ATOM -0.282000000 0.026000000 0.000000000 partial forces :FGL019: 19.ATOM 0.608000000 0.029000000 0.000000000 partial forces :FGL020: 20.ATOM -0.282000000 0.025000000 0.000000000 partial forces :FGL021: 21.ATOM 0.053000000 0.026000000 0.000000000 partial forces :FGL022: 22.ATOM -0.057000000 0.026000000 0.000000000 partial forces :FGL023: 23.ATOM 0.053000000 0.025000000 0.000000000 partial forces :FGL024: 24.ATOM -0.057000000 0.025000000 0.000000000 partial forces :FGL025: 25.ATOM 0.608000000 0.026000000 -0.003000000 partial forces :FGL026: 26.ATOM -0.282000000 0.026000000 0.000000000 partial forces :FGL027: 27.ATOM 0.053000000 0.026000000 0.000000000 partial forces :FGL028: 28.ATOM -0.057000000 0.026000000 0.000000000 partial forces :FGL029: 29.ATOM 0.608000000 0.026000000 0.003000000 partial forces :FGL030: 30.ATOM -0.282000000 0.026000000 0.000000000 partial forces :FGL031: 31.ATOM 0.053000000 0.026000000 0.000000000 partial forces :FGL032: 32.ATOM -0.057000000 0.026000000 0.000000000 partial forces :FGL033: 33.ATOM -1.117000000 0.009000000 0.000000000 partial forces :FGL034: 34.ATOM 0.038000000 0.009000000 0.000000000 partial forces :FGL035: 35.ATOM -0.014000000 0.009000000 0.000000000 partial forces :FGL036: 36.ATOM 0.018000000 0.009000000 0.000000000 partial forces :FGL037: 37.ATOM -0.015000000 0.009000000 0.000000000 partial forces :FGL038: 38.ATOM 0.018000000 0.009000000 0.000000000 partial forces :FGL039: 39.ATOM -0.005000000 0.009000000 0.000000000 partial forces :FGL040: 40.ATOM 0.005000000 0.009000000 0.000000000 partial forces :FGL041: 41.ATOM -0.022000000 0.009000000 0.000000000 partial forces :FGL042: 42.ATOM 0.013000000 0.009000000 0.000000000 partial forces :FGL043: 43.ATOM -0.022000000 0.009000000 0.000000000 partial forces :FGL044: 44.ATOM 0.013000000 0.009000000 0.000000000 partial forces :FGL045: 45.ATOM -0.022000000 0.009000000 0.000000000 partial forces :FGL046: 46.ATOM 0.013000000 0.009000000 0.000000000 partial forces :FGL047: 47.ATOM -0.022000000 0.009000000 0.000000000 partial forces :FGL048: 48.ATOM 0.013000000 0.009000000 0.000000000 partial forces :FGL049: 49.ATOM 0.045000000 0.009000000 0.065000000 partial forces :FGL050: 50.ATOM 0.045000000 0.009000000 -0.065000000 partial forces :FGL051: 51.ATOM -0.001000000 0.009000000 0.005000000 partial forces :FGL052: 52.ATOM -0.001000000 0.009000000 -0.004000000 partial forces :FGL053: 53.ATOM 0.045000000 0.009000000 -0.065000000 partial forces :FGL054: 54.ATOM 0.045000000 0.009000000 0.065000000 partial forces :FGL055: 55.ATOM -0.001000000 0.009000000 -0.005000000 partial forces :FGL056: 56.ATOM -0.001000000 0.009000000 0.004000000 partial forces :FGL057: 57.ATOM 0.045000000 0.074000000 0.000000000 partial forces :FGL058: 58.ATOM 0.045000000 -0.055000000 0.000000000 partial forces :FGL059: 59.ATOM 0.044000000 -0.055000000 0.000000000 partial forces :FGL060: 60.ATOM 0.045000000 0.074000000 0.000000000 partial forces :FGL061: 61.ATOM -0.001000000 0.014000000 0.000000000 partial forces :FGL062: 62.ATOM -0.001000000 0.004000000 0.000000000 partial forces :FGL063: 63.ATOM -0.001000000 0.004000000 0.000000000 partial forces :FGL064: 64.ATOM -0.001000000 0.013000000 0.000000000 partial forces --------- :ITE034: 34. ITERATION --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na VCOUL-ZERO = 0.16074E+00 :EFG001: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= 0.00003 0.00001 -0.00069 0.00004 0.00004 -0.00069 0.00000 0.00000 0.00004 0.00021 0.00003 0.00000 0.00048 0.00000 0.00004 0.00003 0.00048 0.00000 0.00000 0.00021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0383 0.0403 -0.0439 0.1061 1.0000 -0.0336 1.0000 -0.1076 :ANG001: ANGLE WITH OLD X-AXIS = 3.2 :ETA001: ASYMM. ETA = 0.39440 ATOMNUMBER= 2 Na VCOUL-ZERO = 0.16090E+00 :EFG002: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= -0.00003 -0.00001 0.00051 0.00004 0.00004 0.00052 0.00000 0.00000 0.00004 -0.00039 -0.00003 0.00000 -0.00012 0.00000 0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00039 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0569 -0.0494 0.0429 -0.1096 1.0000 0.0616 1.0000 0.1068 :ANG002: ANGLE WITH OLD X-AXIS = 4.3 :ETA002: ASYMM. ETA = 0.52912 ATOMNUMBER= 3 Na VCOUL-ZERO = 0.16074E+00 :EFG003: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= -0.00003 -0.00001 -0.00069 -0.00004 0.00004 -0.00069 0.00000 0.00000 -0.00004 0.00021 -0.00003 0.00000 0.00021 0.00000 0.00004 -0.00003 0.00048 0.00000 0.00000 0.00048 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 0.0382 0.0438 1.0000 -0.1060 -0.0336 0.1075 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 3.2 :ETA003: ASYMM. ETA = 0.39424 ATOMNUMBER= 4 Na VCOUL-ZERO = 0.16090E+00 :EFG004: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= 0.00004 0.00001 V21M TOT/SRF= 0.00003 0.00001 0.00051 -0.00004 0.00004 0.00052 0.00000 0.00000 -0.00004 -0.00039 0.00003 0.00000 -0.00039 0.00000 0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 -0.0569 -0.0428 1.0000 0.1095 0.0616 -0.1066 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 4.3 :ETA004: ASYMM. ETA = 0.52930 ATOMNUMBER= 5 Na VCOUL-ZERO = 0.16074E+00 :EFG005: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= -0.00003 -0.00001 -0.00069 0.00004 -0.00004 -0.00069 0.00000 0.00000 0.00004 0.00021 -0.00003 0.00000 0.00048 0.00000 -0.00004 -0.00003 0.00048 0.00000 0.00000 0.00021 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0383 0.0403 -0.0439 -0.1061 1.0000 0.0336 1.0000 0.1076 :ANG005: ANGLE WITH OLD X-AXIS = 3.2 :ETA005: ASYMM. ETA = 0.39440 ATOMNUMBER= 6 Na VCOUL-ZERO = 0.16090E+00 :EFG006: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= 0.00004 0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= 0.00003 0.00001 0.00051 0.00004 -0.00004 0.00052 0.00000 0.00000 0.00004 -0.00039 0.00003 0.00000 -0.00012 0.00000 -0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0569 -0.0494 0.0429 0.1096 1.0000 -0.0616 1.0000 -0.1068 :ANG006: ANGLE WITH OLD X-AXIS = 4.3 :ETA006: ASYMM. ETA = 0.52912 ATOMNUMBER= 7 Na VCOUL-ZERO = 0.16075E+00 :EFG007: EFG = -0.00069 *10**21 V / m**2 V20 TOT/SRF= 0.00041 0.00003 V22 TOT/SRF= -0.00045 -0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= 0.00003 0.00001 -0.00069 -0.00004 -0.00004 -0.00069 0.00000 0.00000 -0.00004 0.00021 0.00003 0.00000 0.00021 0.00000 -0.00004 0.00003 0.00048 0.00000 0.00000 0.00048 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0402 -0.0382 0.0438 1.0000 0.1060 0.0336 -0.1075 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 3.2 :ETA007: ASYMM. ETA = 0.39424 ATOMNUMBER= 8 Na VCOUL-ZERO = 0.16090E+00 :EFG008: EFG = 0.00052 *10**21 V / m**2 V20 TOT/SRF= -0.00011 -0.00003 V22 TOT/SRF= 0.00045 0.00005 V22M TOT/SRF= -0.00004 -0.00001 V21 TOT/SRF= -0.00004 -0.00001 V21M TOT/SRF= -0.00003 -0.00001 0.00051 -0.00004 -0.00004 0.00052 0.00000 0.00000 -0.00004 -0.00039 -0.00003 0.00000 -0.00039 0.00000 -0.00004 -0.00003 -0.00012 0.00000 0.00000 -0.00012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0494 0.0569 -0.0428 1.0000 -0.1095 -0.0616 0.1066 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 4.3 :ETA008: ASYMM. ETA = 0.52929 ATOMNUMBER= 9 Na VCOUL-ZERO = 0.16038E+00 :EFG009: EFG = 0.01540 *10**21 V / m**2 V20 TOT/SRF= -0.00655 -0.00002 V22 TOT/SRF= 0.01161 0.00004 V22M TOT/SRF= 0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01540 0.00001 0.00000 0.01540 0.00000 0.00000 0.00001 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 -0.00756 0.00000 0.00000 -0.00756 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 0.0 :ETA009: ASYMM. ETA = 0.01740 ATOMNUMBER= 10 Na VCOUL-ZERO = 0.16126E+00 :EFG010: EFG = -0.01587 *10**21 V / m**2 V20 TOT/SRF= 0.00698 0.00000 V22 TOT/SRF= -0.01183 -0.00002 V22M TOT/SRF= 0.00001 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01587 0.00001 0.00000 -0.01587 0.00000 0.00000 0.00001 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 0.00806 0.00000 0.00000 0.00806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0004 0.0000 -0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 0.0 :ETA010: ASYMM. ETA = 0.01669 ATOMNUMBER= 11 Na VCOUL-ZERO = 0.16074E+00 :EFG011: EFG = 0.00105 *10**21 V / m**2 V20 TOT/SRF= -0.00019 -0.00004 V22 TOT/SRF= -0.00094 -0.00010 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00000 0.00105 0.00000 0.00000 0.00105 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0001 0.0000 -0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 0.0 :ETA011: ASYMM. ETA = 0.58084 ATOMNUMBER= 12 Na VCOUL-ZERO = 0.16091E+00 :EFG012: EFG = -0.00123 *10**21 V / m**2 V20 TOT/SRF= 0.00050 0.00003 V22 TOT/SRF= 0.00094 0.00010 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 0.00058 0.00000 0.00000 0.00058 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 0.0 :ETA012: ASYMM. ETA = 0.05998 ATOMNUMBER= 13 Na VCOUL-ZERO = 0.16074E+00 :EFG013: EFG = 0.00131 *10**21 V / m**2 V20 TOT/SRF= 0.00114 0.00010 V22 TOT/SRF= -0.00017 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00083 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00000 -0.00049 0.00000 0.00000 0.00131 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 -0.00049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0001 -0.0001 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG013: ANGLE WITH OLD X-AXIS = 0.0 :ETA013: ASYMM. ETA = 0.25956 ATOMNUMBER= 14 Na VCOUL-ZERO = 0.16091E+00 :EFG014: EFG = -0.00096 *10**21 V / m**2 V20 TOT/SRF= -0.00083 -0.00011 V22 TOT/SRF= 0.00017 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 0.00031 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 0.0 :ETA014: ASYMM. ETA = 0.35451 ATOMNUMBER= 15 Na VCOUL-ZERO = 0.16080E+00 :EFG015: EFG = -0.00033 *10**21 V / m**2 V20 TOT/SRF= 0.00026 0.00001 V22 TOT/SRF= -0.00018 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0001 -0.0001 0.0000 1.0000 0.0000 1.0000 0.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.81692 ATOMNUMBER= 16 Na VCOUL-ZERO = 0.16085E+00 :EFG016: EFG = -0.00021 *10**21 V / m**2 V20 TOT/SRF= 0.00005 -0.00002 V22 TOT/SRF= 0.00018 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00015 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 -0.00021 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00006 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0001 0.0000 0.0001 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.42235 ATOMNUMBER= 17 Na VCOUL-ZERO = 0.16082E+00 :EFG017: EFG = -0.00339 *10**21 V / m**2 V20 TOT/SRF= 0.00014 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= -0.00331 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00331 0.00000 -0.00339 0.00000 0.00000 -0.00331 -0.00005 0.00000 0.00000 0.00323 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 0.00017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9913 0.0000 0.9913 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 44.7 :ETA017: ASYMM. ETA = 0.90244 ATOMNUMBER= 18 Na VCOUL-ZERO = 0.16082E+00 :EFG018: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00008 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00008 0.00000 -0.00017 0.00000 0.00000 -0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 0.9983 1.0000 0.0000 1.0000 -0.9983 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 45.0 :ETA018: ASYMM. ETA = 0.92260 ATOMNUMBER= 19 Na VCOUL-ZERO = 0.16082E+00 :EFG019: EFG = -0.00341 *10**21 V / m**2 V20 TOT/SRF= 0.00014 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= 0.00332 0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00332 0.00000 -0.00341 0.00000 0.00000 0.00332 -0.00005 0.00000 0.00000 0.00324 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 0.00016 MAIN DIRECTIONS OF THE EFG 1.0000 0.9914 0.0000 -0.9914 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 44.8 :ETA019: ASYMM. ETA = 0.90315 ATOMNUMBER= 20 Na VCOUL-ZERO = 0.16082E+00 :EFG020: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00008 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00008 0.00000 -0.00017 0.00000 0.00000 0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG -0.9979 1.0000 0.0000 1.0000 0.9979 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 134.9 :ETA020: ASYMM. ETA = 0.92920 ATOMNUMBER= 21 Na VCOUL-ZERO = 0.16082E+00 :EFG021: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00000 -0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9599 0.0000 0.9599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 43.8 :ETA021: ASYMM. ETA = 0.19884 ATOMNUMBER= 22 Na VCOUL-ZERO = 0.16082E+00 :EFG022: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00000 -0.00010 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG -0.9802 1.0000 0.0000 1.0000 0.9802 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 134.4 :ETA022: ASYMM. ETA = 0.18130 ATOMNUMBER= 23 Na VCOUL-ZERO = 0.16082E+00 :EFG023: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00016 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00002 0.00000 -0.00011 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 1.0000 0.9597 0.0000 -0.9597 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 43.8 :ETA023: ASYMM. ETA = 0.19854 ATOMNUMBER= 24 Na VCOUL-ZERO = 0.16082E+00 :EFG024: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 -0.00002 0.00000 -0.00010 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 MAIN DIRECTIONS OF THE EFG 0.9803 1.0000 0.0000 1.0000 -0.9803 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 45.6 :ETA024: ASYMM. ETA = 0.17996 ATOMNUMBER= 25 Na VCOUL-ZERO = 0.16082E+00 :EFG025: EFG = 0.00337 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00332 -0.00024 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00000 -0.00332 -0.00327 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000 -0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9522 0.0000 0.0003 0.0003 1.0000 0.9522 1.0000 -0.0003 :ANG025: ANGLE WITH OLD X-AXIS = 43.6 :ETA025: ASYMM. ETA = 0.93989 ATOMNUMBER= 26 Na VCOUL-ZERO = 0.16082E+00 :EFG026: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00008 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 -0.00008 -0.00011 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000 -0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2854 0.0108 -0.0118 -0.0003 1.0000 0.2854 1.0000 0.0034 :ANG026: ANGLE WITH OLD X-AXIS = 15.9 :ETA026: ASYMM. ETA = 0.12216 ATOMNUMBER= 27 Na VCOUL-ZERO = 0.16082E+00 :EFG027: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 -0.00002 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0663 -0.0053 0.0053 0.0000 1.0000 0.0663 1.0000 -0.0004 :ANG027: ANGLE WITH OLD X-AXIS = 3.8 :ETA027: ASYMM. ETA = 0.02782 ATOMNUMBER= 28 Na VCOUL-ZERO = 0.16082E+00 :EFG028: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00002 0.00018 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 0.0599 1.0000 -0.8173 0.0000 0.8202 1.0000 1.0000 -0.0599 0.0490 :ANG028: ANGLE WITH OLD X-AXIS = 87.3 :ETA028: ASYMM. ETA = 0.00068 ATOMNUMBER= 29 Na VCOUL-ZERO = 0.16082E+00 :EFG029: EFG = 0.00337 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00332 0.00024 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00000 0.00332 -0.00327 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00337 0.00000 0.00332 0.00000 0.00021 0.00000 0.00000 -0.00010 MAIN DIRECTIONS OF THE EFG 1.0000 0.9522 0.0000 0.0003 -0.0003 1.0000 -0.9522 1.0000 0.0003 :ANG029: ANGLE WITH OLD X-AXIS = 43.6 :ETA029: ASYMM. ETA = 0.93989 ATOMNUMBER= 30 Na VCOUL-ZERO = 0.16082E+00 :EFG030: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00008 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00008 -0.00011 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00020 0.00000 0.00008 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.2854 0.0106 -0.0116 0.0003 1.0000 -0.2854 1.0000 -0.0033 :ANG030: ANGLE WITH OLD X-AXIS = 15.9 :ETA030: ASYMM. ETA = 0.12216 ATOMNUMBER= 31 Na VCOUL-ZERO = 0.16082E+00 :EFG031: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00002 -0.00009 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00018 0.00000 0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0663 -0.0063 0.0064 0.0000 1.0000 -0.0663 1.0000 0.0004 :ANG031: ANGLE WITH OLD X-AXIS = 3.8 :ETA031: ASYMM. ETA = 0.02782 ATOMNUMBER= 32 Na VCOUL-ZERO = 0.16082E+00 :EFG032: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= 0.00015 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00002 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 -0.00002 0.00018 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 -0.00002 0.00000 0.00018 0.00000 0.00000 -0.00009 MAIN DIRECTIONS OF THE EFG -0.0599 1.0000 -0.8304 0.0000 0.8334 1.0000 1.0000 0.0599 -0.0498 :ANG032: ANGLE WITH OLD X-AXIS = 92.6 :ETA032: ASYMM. ETA = 0.00073 ATOMNUMBER= 33 Cl VCOUL-ZERO = 0.24802E+00 :EFG033: EFG = 0.00087 *10**21 V / m**2 V20 TOT/SRF= 0.00075 -0.00002 V22 TOT/SRF= -0.00032 0.00003 V22M TOT/SRF= -0.00005 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00076 -0.00005 0.00000 -0.00076 0.00000 0.00000 -0.00005 -0.00011 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00087 0.00000 0.00000 0.00087 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0779 -0.0001 0.0779 1.0000 0.0001 0.0001 -0.0001 1.0000 :ANG033: ANGLE WITH OLD X-AXIS = 4.5 :ETA033: ASYMM. ETA = 0.75848 ATOMNUMBER= 34 Cl VCOUL-ZERO = 0.24803E+00 :EFG034: EFG = 0.00062 *10**21 V / m**2 V20 TOT/SRF= 0.00054 0.00000 V22 TOT/SRF= 0.00005 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00026 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.00036 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 0.00062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0099 0.0000 -0.0099 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG034: ANGLE WITH OLD X-AXIS = 0.6 :ETA034: ASYMM. ETA = 0.16222 ATOMNUMBER= 35 Cl VCOUL-ZERO = 0.24803E+00 :EFG035: EFG = 0.00063 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 -0.00034 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0056 0.0000 -0.0056 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG035: ANGLE WITH OLD X-AXIS = 0.3 :ETA035: ASYMM. ETA = 0.07092 ATOMNUMBER= 36 Cl VCOUL-ZERO = 0.24803E+00 :EFG036: EFG = 0.00064 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 0.00064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0122 0.0000 -0.0122 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG036: ANGLE WITH OLD X-AXIS = 0.7 :ETA036: ASYMM. ETA = 0.09755 ATOMNUMBER= 37 Cl VCOUL-ZERO = 0.24803E+00 :EFG037: EFG = 0.00064 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 0.00064 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0087 0.0000 0.0087 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG037: ANGLE WITH OLD X-AXIS = 0.5 :ETA037: ASYMM. ETA = 0.08085 ATOMNUMBER= 38 Cl VCOUL-ZERO = 0.24803E+00 :EFG038: EFG = 0.00063 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00063 0.00000 0.00000 0.00063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0092 0.0000 -0.0092 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG038: ANGLE WITH OLD X-AXIS = 0.5 :ETA038: ASYMM. ETA = 0.09210 ATOMNUMBER= 39 Cl VCOUL-ZERO = 0.24803E+00 :EFG039: EFG = 0.00066 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 -0.00032 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0039 0.0000 0.0039 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG039: ANGLE WITH OLD X-AXIS = 0.2 :ETA039: ASYMM. ETA = 0.01032 ATOMNUMBER= 40 Cl VCOUL-ZERO = 0.24803E+00 :EFG040: EFG = 0.00065 *10**21 V / m**2 V20 TOT/SRF= 0.00057 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 0.00065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0324 0.0000 -0.0324 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG040: ANGLE WITH OLD X-AXIS = 1.9 :ETA040: ASYMM. ETA = 0.00401 ATOMNUMBER= 41 Cl VCOUL-ZERO = 0.24803E+00 :EFG041: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= -0.00275 -0.00004 V21 TOT/SRF= -0.00275 -0.00004 V21M TOT/SRF= 0.00002 0.00000 -0.00031 -0.00275 -0.00275 -0.00399 0.00000 0.00000 -0.00275 -0.00034 0.00002 0.00000 0.00386 0.00000 -0.00275 0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757 0.7494 -0.6587 1.0000 0.5901 -0.8581 -0.9723 :ANG041: ANGLE WITH OLD X-AXIS = 45.4 :ETA041: ASYMM. ETA = 0.93729 ATOMNUMBER= 42 Cl VCOUL-ZERO = 0.24803E+00 :EFG042: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00088 0.00001 V21 TOT/SRF= 0.00088 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00088 0.00088 -0.00140 0.00000 0.00000 0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.7764 0.4920 -0.8354 0.4110 1.0000 -0.4330 1.0000 -0.7930 :ANG042: ANGLE WITH OLD X-AXIS = 42.6 :ETA042: ASYMM. ETA = 0.87817 ATOMNUMBER= 43 Cl VCOUL-ZERO = 0.24803E+00 :EFG043: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= 0.00275 0.00004 V21 TOT/SRF= -0.00275 -0.00004 V21M TOT/SRF= -0.00002 0.00000 -0.00031 0.00275 -0.00275 -0.00399 0.00000 0.00000 0.00275 -0.00034 -0.00002 0.00000 0.00387 0.00000 -0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757 -0.7496 0.6589 1.0000 0.5899 -0.8579 0.9729 :ANG043: ANGLE WITH OLD X-AXIS = 45.4 :ETA043: ASYMM. ETA = 0.93713 ATOMNUMBER= 44 Cl VCOUL-ZERO = 0.24803E+00 :EFG044: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00088 -0.00001 V21 TOT/SRF= 0.00088 0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00088 0.00088 -0.00140 0.00000 0.00000 -0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.7768 -0.4921 0.8357 -0.4116 1.0000 -0.4328 1.0000 0.7938 :ANG044: ANGLE WITH OLD X-AXIS = 42.6 :ETA044: ASYMM. ETA = 0.87748 ATOMNUMBER= 45 Cl VCOUL-ZERO = 0.24803E+00 :EFG045: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= -0.00275 -0.00004 V21 TOT/SRF= 0.00275 0.00004 V21M TOT/SRF= -0.00002 0.00000 -0.00031 -0.00275 0.00275 -0.00399 0.00000 0.00000 -0.00275 -0.00034 -0.00002 0.00000 0.00386 0.00000 0.00275 -0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 -0.1757 0.7494 -0.6587 1.0000 -0.5901 0.8581 0.9723 :ANG045: ANGLE WITH OLD X-AXIS = 45.4 :ETA045: ASYMM. ETA = 0.93729 ATOMNUMBER= 46 Cl VCOUL-ZERO = 0.24803E+00 :EFG046: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= 0.00088 0.00001 V21 TOT/SRF= -0.00088 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 0.00088 -0.00088 -0.00140 0.00000 0.00000 0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 -0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7763 0.4920 -0.8354 -0.4110 1.0000 0.4330 1.0000 0.7930 :ANG046: ANGLE WITH OLD X-AXIS = 42.6 :ETA046: ASYMM. ETA = 0.87817 ATOMNUMBER= 47 Cl VCOUL-ZERO = 0.24803E+00 :EFG047: EFG = -0.00399 *10**21 V / m**2 V20 TOT/SRF= 0.00056 0.00000 V22 TOT/SRF= 0.00002 0.00000 V22M TOT/SRF= 0.00275 0.00004 V21 TOT/SRF= 0.00275 0.00004 V21M TOT/SRF= 0.00002 0.00000 -0.00031 0.00275 0.00275 -0.00399 0.00000 0.00000 0.00275 -0.00034 0.00002 0.00000 0.00387 0.00000 0.00275 0.00002 0.00064 0.00000 0.00000 0.00013 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.1757 -0.7496 0.6589 1.0000 -0.5899 0.8579 -0.9730 :ANG047: ANGLE WITH OLD X-AXIS = 45.4 :ETA047: ASYMM. ETA = 0.93713 ATOMNUMBER= 48 Cl VCOUL-ZERO = 0.24803E+00 :EFG048: EFG = -0.00140 *10**21 V / m**2 V20 TOT/SRF= 0.00055 0.00000 V22 TOT/SRF= 0.00003 0.00000 V22M TOT/SRF= -0.00088 -0.00001 V21 TOT/SRF= -0.00088 -0.00001 V21M TOT/SRF= 0.00000 0.00000 -0.00028 -0.00088 -0.00088 -0.00140 0.00000 0.00000 -0.00088 -0.00035 0.00000 0.00000 0.00132 0.00000 -0.00088 0.00000 0.00063 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7768 -0.4921 0.8357 0.4116 1.0000 0.4328 1.0000 -0.7938 :ANG048: ANGLE WITH OLD X-AXIS = 42.6 :ETA048: ASYMM. ETA = 0.87748 ATOMNUMBER= 49 Cl VCOUL-ZERO = 0.24783E+00 :EFG049: EFG = 0.01225 *10**21 V / m**2 V20 TOT/SRF= 0.00627 0.00007 V22 TOT/SRF= 0.00224 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00826 0.00009 V21M TOT/SRF= 0.00000 0.00000 -0.00139 0.00000 0.00826 0.01225 0.00000 0.00000 0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000 0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586 MAIN DIRECTIONS OF THE EFG 0.6060 1.0000 0.0010 0.0000 -0.0014 1.0000 1.0000 -0.6060 -0.0006 :ANG049: ANGLE WITH OLD X-AXIS = 58.8 :ETA049: ASYMM. ETA = 0.04360 ATOMNUMBER= 50 Cl VCOUL-ZERO = 0.24822E+00 :EFG050: EFG = -0.01155 *10**21 V / m**2 V20 TOT/SRF= -0.00512 -0.00007 V22 TOT/SRF= -0.00230 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00829 0.00009 V21M TOT/SRF= 0.00000 0.00000 0.00066 0.00000 0.00829 -0.01155 0.00000 0.00000 0.00000 0.00526 0.00000 0.00000 0.00629 0.00000 0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526 MAIN DIRECTIONS OF THE EFG -0.6795 1.0000 -0.0005 0.0000 0.0008 1.0000 1.0000 0.6795 -0.0004 :ANG050: ANGLE WITH OLD X-AXIS = 124.2 :ETA050: ASYMM. ETA = 0.08954 ATOMNUMBER= 51 Cl VCOUL-ZERO = 0.24799E+00 :EFG051: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00001 V22 TOT/SRF= -0.00095 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00000 -0.00004 -0.00160 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00130 0.00000 -0.00004 0.00000 0.00130 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0128 0.0000 0.0000 0.0000 1.0000 0.0128 1.0000 0.0000 :ANG051: ANGLE WITH OLD X-AXIS = 0.7 :ETA051: ASYMM. ETA = 0.62545 ATOMNUMBER= 52 Cl VCOUL-ZERO = 0.24807E+00 :EFG052: EFG = -0.00089 *10**21 V / m**2 V20 TOT/SRF= 0.00001 -0.00001 V22 TOT/SRF= 0.00089 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 0.00000 -0.00004 0.00088 0.00000 0.00000 0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0430 0.0000 0.0000 0.0000 1.0000 -0.0430 1.0000 0.0000 :ANG052: ANGLE WITH OLD X-AXIS = 2.5 :ETA052: ASYMM. ETA = 0.98629 ATOMNUMBER= 53 Cl VCOUL-ZERO = 0.24783E+00 :EFG053: EFG = 0.01225 *10**21 V / m**2 V20 TOT/SRF= 0.00627 0.00007 V22 TOT/SRF= 0.00224 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00826 -0.00009 V21M TOT/SRF= 0.00000 0.00000 -0.00139 0.00000 -0.00826 0.01225 0.00000 0.00000 0.00000 -0.00586 0.00000 0.00000 -0.00639 0.00000 -0.00826 0.00000 0.00725 0.00000 0.00000 -0.00586 MAIN DIRECTIONS OF THE EFG -0.6060 1.0000 0.0010 0.0000 -0.0014 1.0000 1.0000 0.6060 0.0006 :ANG053: ANGLE WITH OLD X-AXIS = 121.2 :ETA053: ASYMM. ETA = 0.04360 ATOMNUMBER= 54 Cl VCOUL-ZERO = 0.24822E+00 :EFG054: EFG = -0.01155 *10**21 V / m**2 V20 TOT/SRF= -0.00512 -0.00007 V22 TOT/SRF= -0.00230 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= -0.00829 -0.00009 V21M TOT/SRF= 0.00000 0.00000 0.00066 0.00000 -0.00829 -0.01155 0.00000 0.00000 0.00000 0.00526 0.00000 0.00000 0.00629 0.00000 -0.00829 0.00000 -0.00591 0.00000 0.00000 0.00526 MAIN DIRECTIONS OF THE EFG 0.6795 1.0000 -0.0005 0.0000 0.0008 1.0000 1.0000 -0.6795 0.0004 :ANG054: ANGLE WITH OLD X-AXIS = 55.8 :ETA054: ASYMM. ETA = 0.08954 ATOMNUMBER= 55 Cl VCOUL-ZERO = 0.24799E+00 :EFG055: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00001 V22 TOT/SRF= -0.00095 -0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00000 0.00004 -0.00160 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00130 0.00000 0.00004 0.00000 0.00130 0.00000 0.00000 0.00030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0128 0.0000 0.0000 0.0000 1.0000 -0.0128 1.0000 0.0000 :ANG055: ANGLE WITH OLD X-AXIS = 0.7 :ETA055: ASYMM. ETA = 0.62545 ATOMNUMBER= 56 Cl VCOUL-ZERO = 0.24807E+00 :EFG056: EFG = -0.00089 *10**21 V / m**2 V20 TOT/SRF= 0.00001 -0.00001 V22 TOT/SRF= 0.00089 0.00002 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00004 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 0.00000 0.00004 0.00088 0.00000 0.00000 0.00000 -0.00089 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00089 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0430 0.0000 0.0000 0.0000 1.0000 0.0430 1.0000 0.0000 :ANG056: ANGLE WITH OLD X-AXIS = 2.5 :ETA056: ASYMM. ETA = 0.98629 ATOMNUMBER= 57 Cl VCOUL-ZERO = 0.24783E+00 :EFG057: EFG = 0.01152 *10**21 V / m**2 V20 TOT/SRF= -0.00422 -0.00005 V22 TOT/SRF= -0.00382 -0.00005 V22M TOT/SRF= 0.00825 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00139 0.00825 0.00000 0.01152 0.00000 0.00000 0.00825 0.00626 0.00000 0.00000 -0.00666 0.00000 0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487 MAIN DIRECTIONS OF THE EFG 0.6388 1.0000 0.0000 1.0000 -0.6388 0.0000 0.0000 0.0000 1.0000 :ANG057: ANGLE WITH OLD X-AXIS = 57.4 :ETA057: ASYMM. ETA = 0.15523 ATOMNUMBER= 58 Cl VCOUL-ZERO = 0.24822E+00 :EFG058: EFG = -0.01221 *10**21 V / m**2 V20 TOT/SRF= 0.00539 0.00005 V22 TOT/SRF= 0.00377 0.00005 V22M TOT/SRF= 0.00828 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00066 0.00828 0.00000 -0.01221 0.00000 0.00000 0.00828 -0.00689 0.00000 0.00000 0.00598 0.00000 0.00000 0.00000 0.00623 0.00000 0.00000 0.00623 MAIN DIRECTIONS OF THE EFG -0.6433 1.0000 0.0000 1.0000 0.6433 0.0000 0.0000 0.0000 1.0000 :ANG058: ANGLE WITH OLD X-AXIS = 122.8 :ETA058: ASYMM. ETA = 0.02008 ATOMNUMBER= 59 Cl VCOUL-ZERO = 0.24783E+00 :EFG059: EFG = 0.01154 *10**21 V / m**2 V20 TOT/SRF= -0.00422 -0.00005 V22 TOT/SRF= -0.00383 -0.00005 V22M TOT/SRF= -0.00826 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00139 -0.00826 0.00000 0.01154 0.00000 0.00000 -0.00826 0.00627 0.00000 0.00000 -0.00667 0.00000 0.00000 0.00000 -0.00487 0.00000 0.00000 -0.00487 MAIN DIRECTIONS OF THE EFG -0.6386 1.0000 0.0000 1.0000 0.6386 0.0000 0.0000 0.0000 1.0000 :ANG059: ANGLE WITH OLD X-AXIS = 122.6 :ETA059: ASYMM. ETA = 0.15557 ATOMNUMBER= 60 Cl VCOUL-ZERO = 0.24822E+00 :EFG060: EFG = -0.01223 *10**21 V / m**2 V20 TOT/SRF= 0.00540 0.00005 V22 TOT/SRF= 0.00378 0.00005 V22M TOT/SRF= -0.00829 -0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00067 -0.00829 0.00000 -0.01223 0.00000 0.00000 -0.00829 -0.00690 0.00000 0.00000 0.00600 0.00000 0.00000 0.00000 0.00623 0.00000 0.00000 0.00623 MAIN DIRECTIONS OF THE EFG 0.6429 1.0000 0.0000 1.0000 -0.6429 0.0000 0.0000 0.0000 1.0000 :ANG060: ANGLE WITH OLD X-AXIS = 57.3 :ETA060: ASYMM. ETA = 0.01941 ATOMNUMBER= 61 Cl VCOUL-ZERO = 0.24799E+00 :EFG061: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00111 0.00001 V22 TOT/SRF= -0.00096 -0.00001 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 -0.00004 0.00000 -0.00160 0.00000 0.00000 -0.00004 0.00032 0.00000 0.00000 0.00032 0.00000 0.00000 0.00000 0.00128 0.00000 0.00000 0.00128 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0194 0.0000 0.0194 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG061: ANGLE WITH OLD X-AXIS = 1.1 :ETA061: ASYMM. ETA = 0.60095 ATOMNUMBER= 62 Cl VCOUL-ZERO = 0.24807E+00 :EFG062: EFG = -0.00097 *10**21 V / m**2 V20 TOT/SRF= 0.00008 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 -0.00004 0.00000 0.00088 0.00000 0.00000 -0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0204 0.0000 -0.0204 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG062: ANGLE WITH OLD X-AXIS = 1.2 :ETA062: ASYMM. ETA = 0.81454 ATOMNUMBER= 63 Cl VCOUL-ZERO = 0.24799E+00 :EFG063: EFG = -0.00160 *10**21 V / m**2 V20 TOT/SRF= 0.00111 0.00001 V22 TOT/SRF= -0.00096 -0.00001 V22M TOT/SRF= 0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00004 0.00000 -0.00160 0.00000 0.00000 0.00004 0.00032 0.00000 0.00000 0.00032 0.00000 0.00000 0.00000 0.00128 0.00000 0.00000 0.00128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0193 0.0000 -0.0193 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG063: ANGLE WITH OLD X-AXIS = 1.1 :ETA063: ASYMM. ETA = 0.60086 ATOMNUMBER= 64 Cl VCOUL-ZERO = 0.24807E+00 :EFG064: EFG = -0.00097 *10**21 V / m**2 V20 TOT/SRF= 0.00008 -0.00001 V22 TOT/SRF= 0.00093 0.00002 V22M TOT/SRF= 0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00088 0.00004 0.00000 0.00088 0.00000 0.00000 0.00004 -0.00097 0.00000 0.00000 -0.00097 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0203 0.0000 0.0203 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG064: ANGLE WITH OLD X-AXIS = 1.2 :ETA064: ASYMM. ETA = 0.81410 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.203 -0.014 -0.128 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.244 -0.013 0.186 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.243 -0.014 0.185 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.203 -0.013 -0.128 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.203 -0.014 -0.128 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.244 -0.013 0.186 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.243 -0.014 0.185 0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.203 -0.013 -0.128 -0.157 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 2.792 -2.792 0.030 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 2.807 -2.807 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.035 0.019 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.035 0.020 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.035 0.019 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.035 0.020 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.029 -0.002 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.029 -0.001 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.877 0.877 0.023 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.397 -0.396 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.876 0.875 0.034 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.397 -0.396 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.079 0.073 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.084 -0.079 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.078 0.073 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.084 -0.079 0.028 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF025: 25.ATOM 0.876 0.875 0.029 -0.005 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF026: 26.ATOM 0.397 -0.396 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF027: 27.ATOM 0.079 0.073 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF028: 28.ATOM 0.084 -0.079 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF029: 29.ATOM 0.876 0.875 0.029 0.005 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF030: 30.ATOM 0.397 -0.396 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF031: 31.ATOM 0.079 0.073 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF032: 32.ATOM 0.084 -0.079 0.029 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF033: 33.ATOM 1.368 1.368 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF034: 34.ATOM 0.417 -0.417 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF035: 35.ATOM 0.172 0.171 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF036: 36.ATOM 0.207 -0.207 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF037: 37.ATOM 0.172 0.171 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF038: 38.ATOM 0.207 -0.207 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF039: 39.ATOM 0.059 0.057 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF040: 40.ATOM 0.060 -0.057 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF041: 41.ATOM 0.256 0.255 -0.017 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF042: 42.ATOM 0.170 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF043: 43.ATOM 0.256 0.255 -0.015 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF044: 44.ATOM 0.171 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF045: 45.ATOM 0.256 0.255 -0.017 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF046: 46.ATOM 0.171 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF047: 47.ATOM 0.255 0.255 -0.015 0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF048: 48.ATOM 0.171 -0.170 -0.016 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF049: 49.ATOM 0.649 -0.351 -0.016 -0.546 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF050: 50.ATOM 0.652 -0.351 -0.016 0.549 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF051: 51.ATOM 0.064 0.004 -0.016 -0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF052: 52.ATOM 0.064 0.005 -0.016 0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF053: 53.ATOM 0.649 -0.351 -0.016 0.546 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF054: 54.ATOM 0.652 -0.351 -0.016 -0.549 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF055: 55.ATOM 0.064 0.004 -0.016 0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF056: 56.ATOM 0.064 0.005 -0.016 -0.062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF057: 57.ATOM 0.662 -0.350 -0.561 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF058: 58.ATOM 0.638 -0.351 0.533 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF059: 59.ATOM 0.635 -0.351 0.530 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF060: 60.ATOM 0.665 -0.351 -0.564 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF061: 61.ATOM 0.078 0.004 -0.078 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF062: 62.ATOM 0.046 0.005 0.046 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF063: 63.ATOM 0.046 0.004 0.046 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF064: 64.ATOM 0.078 0.005 -0.078 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1986161E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1985494E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986202E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1985454E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986161E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985495E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985495E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986202E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1985454E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1993299E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1978364E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986107E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1985550E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.1986133E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.1985523E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.1986198E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.1986290E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.1986116E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.1986246E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.1986259E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.1986246E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.1986243E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.1986244E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.1986243E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.1986244E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01 :FIT025: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 25 0.1985969E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01 :FIT026: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 26 0.1986245E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01 :FIT027: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 27 0.1986243E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01 :FIT028: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 28 0.1986244E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01 :FIT029: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 29 0.1985969E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01 :FIT030: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 30 0.1986245E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01 :FIT031: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 31 0.1986243E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01 :FIT032: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 32 0.1986244E-01 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04 :FIT033: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 33 0.9226458E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04 :FIT034: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 34 0.9212916E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04 :FIT035: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 35 0.9212744E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04 :FIT036: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 36 0.9212741E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04 :FIT037: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 37 0.9212744E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04 :FIT038: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 38 0.9212741E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04 :FIT039: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 39 0.9212582E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04 :FIT040: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 40 0.9212582E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04 :FIT041: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 41 0.9212757E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04 :FIT042: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 42 0.9212744E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04 :FIT043: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 43 0.9212758E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04 :FIT044: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 44 0.9212744E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04 :FIT045: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 45 0.9212757E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04 :FIT046: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 46 0.9212744E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04 :FIT047: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 47 0.9212758E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04 :FIT048: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 48 0.9212744E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04 :FIT049: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 49 0.9216272E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04 :FIT050: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 50 0.9209606E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04 :FIT051: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 51 0.9212449E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213190E-04 :FIT052: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 52 0.9213190E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04 :FIT053: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 53 0.9216272E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04 :FIT054: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 54 0.9209606E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04 :FIT055: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 55 0.9212449E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213190E-04 :FIT056: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 56 0.9213190E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04 :FIT057: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 57 0.9216297E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04 :FIT058: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 58 0.9209579E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216244E-04 :FIT059: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 59 0.9216244E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04 :FIT060: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 60 0.9209634E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04 :FIT061: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 61 0.9212449E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04 :FIT062: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 62 0.9213190E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212450E-04 :FIT063: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 63 0.9212450E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213186E-04 :FIT064: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 64 0.9213186E-04 :DEN : DENSITY INTEGRAL = -17782.20130605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.47243 -0.47243 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.47243 -0.47243 :VZERO:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12294 -0.47255 -0.65039 v5,v5c,v5x -1.12269 -0.47230 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 APW+lo :E0_0013: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0013: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 APW+lo :E0_0014: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0014: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 APW+lo :E0_0015: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0015: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 APW+lo :E0_0016: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0016: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 APW+lo :E0_0017: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0017: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 APW+lo :E0_0018: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0018: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 APW+lo :E0_0019: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0019: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 APW+lo :E0_0020: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0020: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 APW+lo :E0_0021: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0021: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 APW+lo :E0_0022: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0022: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 APW+lo :E0_0023: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0023: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 APW+lo :E0_0024: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0024: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 APW+lo :E0_0025: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0025: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 APW+lo :E0_0026: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0026: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 APW+lo :E0_0027: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0027: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 APW+lo :E0_0028: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0028: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 APW+lo :E0_0029: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0029: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 APW+lo :E0_0030: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0030: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 APW+lo :E0_0031: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0031: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 APW+lo :E0_0032: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0032: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0033: E( 0)= -0.3432 LOCAL ORBITAL :E1_0033: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0034: E( 0)= -0.3432 LOCAL ORBITAL :E1_0034: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0035: E( 0)= -0.3432 LOCAL ORBITAL :E1_0035: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0036: E( 0)= -0.3432 LOCAL ORBITAL :E1_0036: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0037: E( 0)= -0.3432 LOCAL ORBITAL :E1_0037: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0038: E( 0)= -0.3432 LOCAL ORBITAL :E1_0038: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0039: E( 0)= -0.3432 LOCAL ORBITAL :E1_0039: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0040: E( 0)= -0.3432 LOCAL ORBITAL :E1_0040: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0041: E( 0)= -0.3432 LOCAL ORBITAL :E1_0041: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0042: E( 0)= -0.3432 LOCAL ORBITAL :E1_0042: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0043: E( 0)= -0.3432 LOCAL ORBITAL :E1_0043: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0044: E( 0)= -0.3432 LOCAL ORBITAL :E1_0044: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0045: E( 0)= -0.3432 LOCAL ORBITAL :E1_0045: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0046: E( 0)= -0.3432 LOCAL ORBITAL :E1_0046: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0047: E( 0)= -0.3432 LOCAL ORBITAL :E1_0047: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0048: E( 0)= -0.3432 LOCAL ORBITAL :E1_0048: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0049: E( 0)= -0.3432 LOCAL ORBITAL :E1_0049: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0050: E( 0)= -0.3432 LOCAL ORBITAL :E1_0050: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0051: E( 0)= -0.3432 LOCAL ORBITAL :E1_0051: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0052: E( 0)= -0.3432 LOCAL ORBITAL :E1_0052: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0053: E( 0)= -0.3432 LOCAL ORBITAL :E1_0053: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0054: E( 0)= -0.3432 LOCAL ORBITAL :E1_0054: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0055: E( 0)= -0.3432 LOCAL ORBITAL :E1_0055: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0056: E( 0)= -0.3432 LOCAL ORBITAL :E1_0056: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0057: E( 0)= -0.3432 LOCAL ORBITAL :E1_0057: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0058: E( 0)= -0.3432 LOCAL ORBITAL :E1_0058: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0059: E( 0)= -0.3432 LOCAL ORBITAL :E1_0059: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0060: E( 0)= -0.3432 LOCAL ORBITAL :E1_0060: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0061: E( 0)= -0.3432 LOCAL ORBITAL :E1_0061: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0062: E( 0)= -0.3432 LOCAL ORBITAL :E1_0062: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0063: E( 0)= -0.3432 LOCAL ORBITAL :E1_0063: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0064: E( 0)= -0.3432 LOCAL ORBITAL :E1_0064: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377066 -3.7372281 -3.7372202 -3.7372094 -3.7372065 :EIG00006: -3.7372041 -3.7372007 -3.7371632 -3.7371541 -3.7371451 :EIG00011: -3.7371417 -3.7371416 -3.7371379 -3.7371373 -3.7371358 :EIG00016: -3.7371342 -3.7371321 -3.7371312 -3.7371291 -3.7371289 :EIG00021: -3.7371276 -3.7371275 -3.7371205 -3.7371198 -3.7371048 :EIG00026: -3.7370368 -3.7370333 -3.7370309 -3.7370307 -3.7370210 :EIG00031: -3.7370174 -3.7364994 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0.6507939 0.6508282 0.6508421 0.6512180 :EIG00346: 0.6512236 0.6512524 0.6694107 0.6694168 0.6793156 :EIG00351: 0.6793321 0.6793546 0.6829002 0.6829026 0.6829043 :EIG00356: 0.6864183 0.6864401 0.7026560 0.7026721 0.7026879 :EIG00361: 0.7174207 0.7174324 0.7174330 0.7268802 0.7269553 :EIG00366: 0.7269786 0.7269799 0.7270028 0.7270791 0.7292391 :EIG00371: 0.7292589 0.7292753 0.7378148 0.7378591 0.7378943 :EIG00376: 0.7379055 0.7379488 0.7379961 0.7613550 0.7613606 :EIG00381: 0.7613670 0.7763985 0.7764313 0.7764641 0.7941629 :EIG00386: 0.7942015 0.7942439 0.8080888 0.8081057 0.8325247 :EIG00391: 0.8325881 0.8326571 0.8460818 0.8460893 0.8460989 :EIG00396: 0.8606459 0.8607608 0.8608050 0.8608097 0.8608470 :EIG00401: 0.8609638 0.8626326 0.8626567 0.8626824 0.8924146 :EIG00406: 0.8924815 0.8925250 0.8929064 0.8929183 0.8929561 :EIG00411: 0.9048911 0.9048970 0.9049588 0.9049663 0.9050265 :EIG00416: 0.9050320 0.9231090 0.9231293 0.9271181 0.9271991 :EIG00421: 0.9273037 0.9274166 0.9274274 0.9274425 0.9395760 :EIG00426: 0.9396404 0.9397022 0.9530467 0.9530626 0.9530842 :EIG00431: 0.9582207 1.0124845 1.0198934 1.0199075 1.0199342 :EIG00436: 1.0199396 1.0199651 1.0199820 1.0319207 1.0319922 :EIG00441: 1.0320500 1.0320649 1.0321351 1.0321985 1.0352502 :EIG00446: 1.0352880 1.0353372 1.0364323 1.0364567 1.0364869 :EIG00451: 1.0373277 1.0373542 1.0373782 1.0555934 1.0555957 :EIG00456: 1.0555988 1.0612115 1.0612321 1.0612942 1.0612975 :EIG00461: 1.0613608 1.0613763 1.0701210 1.0701230 1.0701395 :EIG00466: 1.0701404 1.0701565 1.0701599 1.0804458 1.0804710 :EIG00471: 1.0804912 1.0930661 1.0931060 1.0931356 1.0951211 :EIG00476: 1.0998882 1.0999097 1.0999289 1.1062428 1.1062977 :EIG00481: 1.1063525 1.1286954 1.1287495 1.1287961 1.1318449 :EIG00486: 1.1318745 1.1319058 1.1494237 1.1494617 1.1494955 :EIG00491: 1.1494977 1.1495323 1.1495683 1.1647815 1.1647996 :EIG00496: 1.1768357 1.1769155 1.1769745 1.1815378 1.1816149 :EIG00501: 1.1816841 1.1816873 1.1817564 1.1818442 1.1999938 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1.4097047 1.4097607 1.4156837 1.4157444 :EIG00591: 1.4158076 1.4225058 1.4225398 1.4225798 1.4388780 :EIG00596: 1.4388854 1.4388887 1.4544631 1.4544946 1.4545383 :EIG00601: 1.4580264 1.4580328 1.4580391 1.4636043 1.4636320 :EIG00606: 1.4637138 1.4637162 1.4637848 1.4638226 1.4655568 :EIG00611: 1.4656454 1.4657393 1.4727256 1.4727405 1.4757190 :EIG00616: 1.4962913 1.4963936 1.4965039 1.5146982 1.5147685 :EIG00621: 1.5148431 1.5179015 1.5179314 1.5179452 1.5184244 :EIG00626: 1.5184489 1.5184535 1.5365208 1.5365462 1.5366188 :EIG00631: 1.5366281 1.5367046 1.5367290 1.5596118 1.5596773 :EIG00636: 1.5597375 1.5597475 1.5598035 1.5598717 1.5662340 :EIG00641: 1.5662586 1.5662827 1.5985874 1.6061937 1.6062374 :EIG00646: 1.6062854 1.6197665 1.6198264 1.6198684 1.6198777 :EIG00651: 1.6199201 1.6199741 1.6319278 1.6319522 1.6319791 :EIG00656: 1.6343431 1.6344164 1.6344725 1.6442243 1.6443307 :EIG00661: 1.6443721 1.6443759 1.6444147 1.6445186 1.6484238 :EIG00666: 1.6484419 1.6484514 1.6501797 1.6502107 1.6502452 :EIG00671: 1.6703161 1.6703481 1.6703809 1.6725820 1.6725975 :EIG00676: 1.6726911 1.6726934 1.6727958 1.6728083 1.6894619 :EIG00681: 1.6998753 1.6998964 1.7092738 1.7092935 1.7093706 :EIG00686: 1.7093801 1.7094418 1.7094682 1.7108720 1.7109364 :EIG00691: 1.7110105 1.7142003 1.7142299 1.7142482 1.7206444 :EIG00696: 1.7206626 1.7206821 1.7398382 1.7399198 1.7399984 :EIG00701: 1.7659360 1.7660106 1.7660701 1.7742856 1.7742924 :EIG00706: 1.7742986 1.8064336 1.8064511 1.8064968 1.8065058 :EIG00711: 1.8065461 1.8065678 1.8101192 1.8101322 1.8101411 :EIG00716: 1.8154368 1.8154864 1.8155425 1.8161268 1.8161473 :EIG00721: 1.8161683 1.8229561 1.8230025 1.8230280 1.8246390 :EIG00726: 1.8246459 1.8246618 1.8287482 1.8287634 1.8287941 :EIG00731: 1.8288022 1.8288280 1.8288450 1.8385561 1.8385693 :EIG00736: 1.8422772 1.8422800 1.8422829 1.8555328 1.8555933 :EIG00741: 1.8556214 1.8556275 1.8556560 1.8557132 1.8670952 :EIG00746: 1.8671401 1.8671700 1.8895388 1.8895616 1.8895781 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2.0912235 2.1074476 2.1074589 2.1074720 :EIG00836: 2.1124511 2.1124937 2.1125278 2.1144365 2.1203172 :EIG00841: 2.1203819 2.1204275 2.1204294 2.1204722 2.1204958 :EIG00846: 2.1219086 2.1219822 2.1220820 2.1343693 2.1343873 :EIG00851: 2.1599294 2.1599996 2.1600161 2.1600215 2.1600413 :EIG00856: 2.1600954 2.1623489 2.1623827 2.1624310 2.1725910 :EIG00861: 2.1726802 2.1727138 2.1727860 2.1728731 2.1817188 :EIG00866: 2.1817624 2.1817955 2.1919386 2.1919627 2.1920233 :EIG00871: 2.1920258 2.1920883 2.1921099 2.2029104 2.2029966 :EIG00876: 2.2030903 2.2053175 2.2054325 2.2055361 2.2202801 :EIG00881: 2.2203389 2.2203905 2.2334523 2.2335020 2.2335536 :EIG00886: 2.2408058 2.2408602 2.2408894 2.2408949 2.2409201 :EIG00891: 2.2409724 2.2482285 2.2482637 2.2483013 2.2601683 :EIG00896: 2.2602304 2.2602787 2.2679405 2.2679461 2.2679560 :EIG00901: 2.2729759 2.2730172 2.2732084 2.2732710 2.2733495 :EIG00906: 2.2825473 2.2826064 2.2826665 2.2910114 2.2965813 :EIG00911: 2.2966031 2.2966436 2.2966457 2.2966855 2.2967119 :EIG00916: 2.3000540 2.3000821 2.3001737 2.3001783 2.3002705 :EIG00921: 2.3003023 2.3094454 2.3094729 2.3094990 2.3274738 :EIG00926: 2.3274810 2.3274888 2.3439498 2.3439966 2.3440399 :EIG00931: 2.3706596 2.3707953 2.3709153 2.3756425 2.3756767 :EIG00936: 2.3757162 2.3775664 2.3787189 2.3787626 2.3788226 :EIG00941: 2.3847516 2.3847888 2.3848328 2.3871013 2.3871140 :EIG00946: 2.3871242 2.3972387 2.3972433 2.3972511 2.4000543 :EIG00951: 2.4001818 2.4003002 2.4052351 2.4052608 2.4052969 :EIG00956: 2.4052988 2.4053346 2.4053660 2.4150101 2.4150164 :EIG00961: 2.4150226 2.4219089 2.4219296 2.4237725 2.4237869 :EIG00966: 2.4238084 2.4312881 2.4312956 2.4313266 2.4313315 :EIG00971: 2.4313672 2.4313722 2.4376182 2.4376397 2.4376755 :EIG00976: 2.4376775 2.4377161 2.4377227 2.4383353 2.4383432 :EIG00981: 2.4383694 2.4693987 2.4694483 2.4694936 2.4694953 :EIG00986: 2.4695376 2.4695857 2.4829282 2.4829461 2.4829632 :EIG00991: 2.4854756 2.4855026 2.4855262 2.4855373 2.4855485 :EIG00996: 2.4855783 2.4888320 2.4888486 2.4888705 2.4888722 :EIG01001: 2.4888952 2.4889083 2.4907368 2.4958620 2.4958913 :EIG01006: 2.4959163 2.4993666 2.4993971 2.4994309 ******************************************************** :KPT : NUMBER OF K-POINTS: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154536 -0.154536 2.00000000 :BAN00247: 247 -0.154521 -0.154521 2.00000000 :BAN00248: 248 -0.154505 -0.154505 2.00000000 :BAN00249: 249 -0.153841 -0.153841 2.00000000 :BAN00250: 250 -0.153799 -0.153799 2.00000000 :BAN00251: 251 -0.153757 -0.153757 2.00000000 :BAN00252: 252 -0.151678 -0.151678 2.00000000 :BAN00253: 253 -0.151663 -0.151663 2.00000000 :BAN00254: 254 -0.151647 -0.151647 2.00000000 :BAN00255: 255 -0.143227 -0.143227 2.00000000 :BAN00256: 256 -0.143226 -0.143226 2.00000000 :BAN00257: 257 0.263326 0.263326 0.00000000 :BAN00258: 258 0.335811 0.335811 0.00000000 :BAN00259: 259 0.335888 0.335888 0.00000000 :BAN00260: 260 0.335961 0.335961 0.00000000 :BAN00261: 261 0.381403 0.381403 0.00000000 Energy to separate low and high energystates: -0.31776 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14323 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00063 0.00003 0.00018 0.00045 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164083 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00045 0.00003 -0.00036 -0.00009 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164093 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ003: -0.00063 -0.00003 0.00018 0.00045 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164083 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00045 -0.00003 -0.00036 -0.00009 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164093 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ005: -0.00063 0.00003 0.00018 0.00045 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164083 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ006: 0.00045 0.00003 -0.00036 -0.00009 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164093 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: -0.00063 -0.00003 0.00018 0.00045 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164083 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ008: 0.00045 -0.00003 -0.00036 -0.00009 2.500 :POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.163249 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0681 6.0464 0.0379 0.0086 2.0152 2.0156 2.0156 0.0152 0.0152 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ009: 0.01587 0.00001 -0.00807 -0.00780 2.500 :POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164962 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0686 6.0471 0.0383 0.0087 2.0159 2.0156 2.0156 0.0153 0.0154 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0667 -0.2368 0.0762 -0.2037 0.0352 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ010: -0.01639 0.00001 0.00806 0.00833 2.500 :POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164082 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00076 0.00000 0.00094 -0.00018 2.500 :POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164095 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ012: 0.00058 0.00000 -0.00112 0.00054 2.500 :POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164082 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00076 0.00000 -0.00045 0.00121 2.500 :POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164095 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ014: 0.00058 0.00000 0.00027 -0.00085 2.500 :POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164087 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ015: -0.00030 0.00000 0.00002 0.00029 2.500 :POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164090 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ016: 0.00012 0.00000 -0.00020 0.00007 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164087 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ017: -0.00011 -0.00314 -0.00005 0.00017 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164088 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ018: -0.00009 -0.00008 -0.00009 0.00018 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00011 0.00315 -0.00005 0.00017 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164088 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ020: -0.00009 0.00008 -0.00009 0.00018 2.500 :POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164088 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ021: -0.00009 -0.00001 -0.00009 0.00018 2.500 :POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164088 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ022: -0.00009 0.00001 -0.00009 0.00018 2.500 :POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164088 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ023: -0.00009 0.00001 -0.00009 0.00018 2.500 :POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164088 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ024: -0.00009 -0.00001 -0.00009 0.00018 2.500 :POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164087 :PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ025: -0.00011 0.00000 -0.00010 0.00022 2.500 :POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164088 :PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ026: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164088 :PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ027: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164088 :PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ028: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 :PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ029: -0.00011 0.00000 -0.00010 0.00022 2.500 :POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164088 :PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ030: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164088 :PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ031: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164088 :PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ032: -0.00009 0.00000 -0.00009 0.00018 2.500 :POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400329 :PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ033: -0.00080 -0.00005 -0.00009 0.00089 2.500 :POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400319 :PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ034: -0.00026 0.00000 -0.00036 0.00062 2.500 :POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400320 :PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ035: -0.00030 0.00000 -0.00034 0.00064 2.500 :POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400320 :PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ036: -0.00029 0.00000 -0.00035 0.00064 2.500 :POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400320 :PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ037: -0.00030 0.00000 -0.00035 0.00064 2.500 :POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400320 :PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ038: -0.00029 0.00000 -0.00035 0.00064 2.500 :POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400320 :PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ039: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400320 :PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ040: -0.00033 0.00000 -0.00033 0.00066 2.500 :POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400320 :PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ041: -0.00031 -0.00271 -0.00034 0.00065 2.500 :POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.400320 :PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ042: -0.00029 0.00087 -0.00035 0.00064 2.500 :POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400320 :PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ043: -0.00031 0.00271 -0.00034 0.00065 2.500 :POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400320 :PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ044: -0.00029 -0.00087 -0.00035 0.00064 2.500 :POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400320 :PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ045: -0.00031 -0.00271 -0.00034 0.00065 2.500 :POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400320 :PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ046: -0.00029 0.00087 -0.00035 0.00064 2.500 :POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400320 :PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ047: -0.00031 0.00271 -0.00034 0.00065 2.500 :POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400320 :PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ048: -0.00029 -0.00087 -0.00035 0.00064 2.500 :POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400295 :PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ049: -0.00136 0.00000 -0.00580 0.00716 2.500 :POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400344 :PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ050: 0.00063 0.00000 0.00520 -0.00582 2.500 :POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400320 :PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ051: -0.00158 0.00000 0.00029 0.00129 2.500 :POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 :PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ052: 0.00086 0.00000 -0.00088 0.00002 2.500 :POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400295 :PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ053: -0.00136 0.00000 -0.00580 0.00716 2.500 :POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400344 :PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ054: 0.00063 0.00000 0.00520 -0.00582 2.500 :POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 :PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ055: -0.00158 0.00000 0.00029 0.00129 2.500 :POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 :PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ056: 0.00086 0.00000 -0.00088 0.00002 2.500 :POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400295 :PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ057: -0.00136 0.00815 0.00617 -0.00480 2.500 :POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400344 :PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ058: 0.00063 0.00818 -0.00680 0.00617 2.500 :POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400295 :PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ059: -0.00137 -0.00817 0.00618 -0.00481 2.500 :POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400344 :PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ060: 0.00064 -0.00819 -0.00681 0.00618 2.500 :POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400320 :PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ061: -0.00158 -0.00004 0.00031 0.00127 2.500 :POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 :PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ062: 0.00086 -0.00004 -0.00096 0.00011 2.500 :POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 :PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ063: -0.00158 0.00004 0.00031 0.00127 2.500 :POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 :PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ064: 0.00086 0.00004 -0.00097 0.00011 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.209569630 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA001: 1.ATOM 0.105 0.004 0.064 0.083 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA002: 2.ATOM 0.132 0.004 -0.102 -0.083 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA003: 3.ATOM 0.131 0.004 -0.102 0.083 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA004: 4.ATOM 0.105 0.004 0.064 -0.083 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA005: 5.ATOM 0.105 0.004 0.064 -0.083 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA006: 6.ATOM 0.132 0.004 -0.102 0.083 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA007: 7.ATOM 0.131 0.004 -0.102 -0.083 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA008: 8.ATOM 0.105 0.004 0.064 0.083 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA009: 9.ATOM 4.826 4.826 -0.020 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA010: 10.ATOM 4.967 4.967 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA011: 11.ATOM 0.022 -0.012 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA012: 12.ATOM 0.023 -0.012 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA013: 13.ATOM 0.022 -0.012 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA014: 14.ATOM 0.023 -0.012 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA015: 15.ATOM 0.019 0.001 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA016: 16.ATOM 0.019 0.001 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA017: 17.ATOM 0.755 -0.755 -0.010 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA018: 18.ATOM 0.221 0.220 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA019: 19.ATOM 0.755 -0.754 -0.029 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA020: 20.ATOM 0.221 0.220 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA021: 21.ATOM 0.042 -0.037 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA022: 22.ATOM 0.045 0.040 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA023: 23.ATOM 0.042 -0.037 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA024: 24.ATOM 0.045 0.040 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA025: 25.ATOM 0.755 -0.754 -0.019 0.010 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA026: 26.ATOM 0.221 0.220 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA027: 27.ATOM 0.042 -0.037 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA028: 28.ATOM 0.045 0.040 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA029: 29.ATOM 0.755 -0.754 -0.019 -0.010 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA030: 30.ATOM 0.221 0.220 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA031: 31.ATOM 0.042 -0.037 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA032: 32.ATOM 0.045 0.040 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA033: 33.ATOM 1.171 -1.171 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA034: 34.ATOM 0.012 -0.012 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA035: 35.ATOM 0.004 0.003 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA036: 36.ATOM 0.004 -0.002 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA037: 37.ATOM 0.004 0.003 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA038: 38.ATOM 0.004 -0.002 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA039: 39.ATOM 0.003 0.001 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA040: 40.ATOM 0.003 -0.002 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA041: 41.ATOM 0.005 0.004 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA042: 42.ATOM 0.004 -0.004 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA043: 43.ATOM 0.005 0.004 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA044: 44.ATOM 0.004 -0.004 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA045: 45.ATOM 0.005 0.004 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA046: 46.ATOM 0.004 -0.004 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA047: 47.ATOM 0.005 0.004 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA048: 48.ATOM 0.004 -0.004 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA049: 49.ATOM 0.033 0.024 0.003 0.022 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA050: 50.ATOM 0.034 0.025 0.003 -0.023 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA051: 51.ATOM 0.003 0.000 0.003 -0.001 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA052: 52.ATOM 0.003 0.000 0.003 0.001 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA053: 53.ATOM 0.033 0.024 0.003 -0.022 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA054: 54.ATOM 0.034 0.025 0.003 0.023 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA055: 55.ATOM 0.003 0.000 0.003 0.001 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA056: 56.ATOM 0.003 0.000 0.003 -0.001 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA057: 57.ATOM 0.034 0.024 0.024 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA058: 58.ATOM 0.032 0.025 -0.020 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA059: 59.ATOM 0.031 0.024 -0.019 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA060: 60.ATOM 0.035 0.025 0.025 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA061: 61.ATOM 0.002 0.000 0.002 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA062: 62.ATOM 0.004 0.000 0.004 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA063: 63.ATOM 0.004 0.000 0.003 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA064: 64.ATOM 0.002 0.000 0.002 0.000 :FSU001: 1.ATOM 0.020 0.003 0.015 0.012 :FSU002: 2.ATOM 0.016 0.003 -0.010 -0.012 :FSU003: 3.ATOM 0.016 0.003 -0.010 0.012 :FSU004: 4.ATOM 0.020 0.003 0.015 -0.012 :FSU005: 5.ATOM 0.020 0.003 0.015 -0.012 :FSU006: 6.ATOM 0.016 0.003 -0.010 0.012 :FSU007: 7.ATOM 0.016 0.003 -0.010 -0.012 :FSU008: 8.ATOM 0.020 0.003 0.015 0.012 :FSU009: 9.ATOM 2.953 -2.953 0.003 0.000 :FSU010: 10.ATOM 3.074 -3.074 0.003 0.000 :FSU011: 11.ATOM 0.003 0.000 0.003 0.000 :FSU012: 12.ATOM 0.003 0.000 0.003 0.000 :FSU013: 13.ATOM 0.003 0.000 0.003 0.000 :FSU014: 14.ATOM 0.003 0.000 0.003 0.000 :FSU015: 15.ATOM 0.003 0.000 0.003 0.000 :FSU016: 16.ATOM 0.003 0.000 0.003 0.000 :FSU017: 17.ATOM 0.214 0.214 -0.003 0.000 :FSU018: 18.ATOM 0.023 0.023 0.003 0.000 :FSU019: 19.ATOM 0.214 0.214 0.009 0.000 :FSU020: 20.ATOM 0.023 0.023 0.003 0.000 :FSU021: 21.ATOM 0.008 -0.007 0.003 0.000 :FSU022: 22.ATOM 0.008 0.007 0.003 0.000 :FSU023: 23.ATOM 0.008 -0.007 0.003 0.000 :FSU024: 24.ATOM 0.008 0.007 0.003 0.000 :FSU025: 25.ATOM 0.214 0.214 0.003 -0.006 :FSU026: 26.ATOM 0.023 0.023 0.003 0.000 :FSU027: 27.ATOM 0.008 -0.007 0.003 0.000 :FSU028: 28.ATOM 0.008 0.007 0.003 0.000 :FSU029: 29.ATOM 0.214 0.214 0.003 0.006 :FSU030: 30.ATOM 0.023 0.023 0.003 0.000 :FSU031: 31.ATOM 0.008 -0.007 0.003 0.000 :FSU032: 32.ATOM 0.008 0.007 0.003 0.000 :FSU033: 33.ATOM 1.309 1.309 -0.003 0.000 :FSU034: 34.ATOM 0.030 0.030 -0.003 0.000 :FSU035: 35.ATOM 0.011 -0.011 -0.003 0.000 :FSU036: 36.ATOM 0.012 0.011 -0.003 0.000 :FSU037: 37.ATOM 0.011 -0.011 -0.003 0.000 :FSU038: 38.ATOM 0.012 0.011 -0.003 0.000 :FSU039: 39.ATOM 0.004 -0.003 -0.003 0.000 :FSU040: 40.ATOM 0.005 0.004 -0.003 0.000 :FSU041: 41.ATOM 0.016 -0.015 -0.003 0.000 :FSU042: 42.ATOM 0.012 0.011 -0.003 0.000 :FSU043: 43.ATOM 0.016 -0.015 -0.003 0.000 :FSU044: 44.ATOM 0.012 0.011 -0.003 0.000 :FSU045: 45.ATOM 0.016 -0.015 -0.003 0.000 :FSU046: 46.ATOM 0.012 0.011 -0.003 0.000 :FSU047: 47.ATOM 0.016 -0.015 -0.003 0.000 :FSU048: 48.ATOM 0.012 0.011 -0.003 0.000 :FSU049: 49.ATOM 0.012 -0.012 -0.003 -0.001 :FSU050: 50.ATOM 0.013 -0.013 -0.003 0.002 :FSU051: 51.ATOM 0.005 0.000 -0.003 0.004 :FSU052: 52.ATOM 0.005 0.000 -0.003 -0.004 :FSU053: 53.ATOM 0.012 -0.012 -0.003 0.001 :FSU054: 54.ATOM 0.013 -0.013 -0.003 -0.002 :FSU055: 55.ATOM 0.005 0.000 -0.003 -0.004 :FSU056: 56.ATOM 0.005 0.000 -0.003 0.004 :FSU057: 57.ATOM 0.013 -0.012 -0.004 0.000 :FSU058: 58.ATOM 0.013 -0.013 -0.001 0.000 :FSU059: 59.ATOM 0.012 -0.012 -0.001 0.000 :FSU060: 60.ATOM 0.013 -0.013 -0.005 0.000 :FSU061: 61.ATOM 0.001 0.000 0.001 0.000 :FSU062: 62.ATOM 0.007 0.000 -0.007 0.000 :FSU063: 63.ATOM 0.006 0.000 -0.006 0.000 :FSU064: 64.ATOM 0.001 0.000 0.001 0.000 1.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 0.060 0.003 0.040 0.044 :1S 001: 1S -75.535278687 Ry 2.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.064 0.003 -0.047 -0.044 :1S 002: 1S -75.535056420 Ry 3.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.064 0.003 -0.047 0.044 :1S 003: 1S -75.535278839 Ry 4.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.060 0.003 0.041 -0.044 :1S 004: 1S -75.535056268 Ry 5.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.060 0.003 0.040 -0.044 :1S 005: 1S -75.535278841 Ry 6.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.064 0.003 -0.047 0.044 :1S 006: 1S -75.535056265 Ry 7.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.064 0.003 -0.047 -0.044 :1S 007: 1S -75.535278684 Ry 8.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.060 0.003 0.041 0.044 :1S 008: 1S -75.535056423 Ry 9.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 1.115 1.115 -0.003 0.000 :1S 009: 1S -75.535750251 Ry 10.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 1.130 1.130 -0.003 0.000 :1S 010: 1S -75.534480734 Ry 11.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.007 -0.006 -0.003 0.000 :1S 011: 1S -75.535285438 Ry 12.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.007 -0.006 -0.003 0.000 :1S 012: 1S -75.535049497 Ry 13.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.007 -0.006 -0.003 0.000 :1S 013: 1S -75.535285456 Ry 14.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.007 -0.006 -0.003 0.000 :1S 014: 1S -75.535049477 Ry 15.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.003 0.000 -0.003 0.000 :1S 015: 1S -75.535239117 Ry 16.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.003 0.000 -0.003 0.000 :1S 016: 1S -75.535195462 Ry 17.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.267 -0.267 -0.001 0.000 :1S 017: 1S -75.535218071 Ry 18.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.114 0.114 -0.003 0.000 :1S 018: 1S -75.535217024 Ry 19.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.267 -0.267 -0.005 0.000 :1S 019: 1S -75.535218071 Ry 20.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.114 0.114 -0.003 0.000 :1S 020: 1S -75.535217026 Ry 21.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.020 -0.020 -0.003 0.000 :1S 021: 1S -75.535217366 Ry 22.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.022 0.022 -0.003 0.000 :1S 022: 1S -75.535217151 Ry 23.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.020 -0.020 -0.003 0.000 :1S 023: 1S -75.535217365 Ry 24.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.022 0.022 -0.003 0.000 :1S 024: 1S -75.535217151 Ry 25.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO025: 25.ATOM 0.267 -0.267 -0.003 0.002 :1S 025: 1S -75.535218072 Ry 26.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO026: 26.ATOM 0.114 0.114 -0.003 0.000 :1S 026: 1S -75.535217024 Ry 27.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO027: 27.ATOM 0.020 -0.020 -0.003 0.000 :1S 027: 1S -75.535217366 Ry 28.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO028: 28.ATOM 0.022 0.022 -0.003 0.000 :1S 028: 1S -75.535217152 Ry 29.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO029: 29.ATOM 0.267 -0.267 -0.003 -0.002 :1S 029: 1S -75.535218072 Ry 30.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO030: 30.ATOM 0.114 0.114 -0.003 0.000 :1S 030: 1S -75.535217024 Ry 31.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO031: 31.ATOM 0.020 -0.020 -0.003 0.000 :1S 031: 1S -75.535217366 Ry 32.ATOM Na 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO032: 32.ATOM 0.022 0.022 -0.003 0.000 :1S 032: 1S -75.535217151 Ry 33.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO033: 33.ATOM 2.485 -2.485 0.025 0.000 :1S 033: 1S -201.646071150 Ry :2S 033: 2S -18.028640949 Ry :2PP033: 2P* -13.622260376 Ry :2P 033: 2P -13.497590296 Ry 34.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO034: 34.ATOM 0.455 0.455 0.025 0.000 :1S 034: 1S -201.646075482 Ry :2S 034: 2S -18.028644592 Ry :2PP034: 2P* -13.622264092 Ry :2P 034: 2P -13.497594007 Ry 35.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO035: 35.ATOM 0.187 -0.185 0.025 0.000 :1S 035: 1S -201.646075813 Ry :2S 035: 2S -18.028644953 Ry :2PP035: 2P* -13.622264450 Ry :2P 035: 2P -13.497594365 Ry 36.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO036: 36.ATOM 0.226 0.225 0.025 0.000 :1S 036: 1S -201.646075536 Ry :2S 036: 2S -18.028644673 Ry :2PP036: 2P* -13.622264170 Ry :2P 036: 2P -13.497594085 Ry 37.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO037: 37.ATOM 0.187 -0.186 0.025 0.000 :1S 037: 1S -201.646075813 Ry :2S 037: 2S -18.028644953 Ry :2PP037: 2P* -13.622264449 Ry :2P 037: 2P -13.497594365 Ry 38.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO038: 38.ATOM 0.226 0.225 0.025 0.000 :1S 038: 1S -201.646075535 Ry :2S 038: 2S -18.028644672 Ry :2PP038: 2P* -13.622264169 Ry :2P 038: 2P -13.497594084 Ry 39.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO039: 39.ATOM 0.067 -0.062 0.025 0.000 :1S 039: 1S -201.646075699 Ry :2S 039: 2S -18.028644867 Ry :2PP039: 2P* -13.622264360 Ry :2P 039: 2P -13.497594276 Ry 40.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO040: 40.ATOM 0.067 0.062 0.025 0.000 :1S 040: 1S -201.646075506 Ry :2S 040: 2S -18.028644671 Ry :2PP040: 2P* -13.622264165 Ry :2P 040: 2P -13.497594080 Ry 41.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO041: 41.ATOM 0.278 -0.277 0.026 0.001 :1S 041: 1S -201.646076090 Ry :2S 041: 2S -18.028645231 Ry :2PP041: 2P* -13.622264727 Ry :2P 041: 2P -13.497594643 Ry 42.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO042: 42.ATOM 0.185 0.183 0.025 0.000 :1S 042: 1S -201.646075566 Ry :2S 042: 2S -18.028644704 Ry :2PP042: 2P* -13.622264200 Ry :2P 042: 2P -13.497594116 Ry 43.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO043: 43.ATOM 0.278 -0.277 0.024 0.001 :1S 043: 1S -201.646076090 Ry :2S 043: 2S -18.028645230 Ry :2PP043: 2P* -13.622264726 Ry :2P 043: 2P -13.497594642 Ry 44.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO044: 44.ATOM 0.185 0.183 0.025 0.000 :1S 044: 1S -201.646075566 Ry :2S 044: 2S -18.028644704 Ry :2PP044: 2P* -13.622264201 Ry :2P 044: 2P -13.497594116 Ry 45.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO045: 45.ATOM 0.278 -0.277 0.026 -0.001 :1S 045: 1S -201.646076090 Ry :2S 045: 2S -18.028645231 Ry :2PP045: 2P* -13.622264727 Ry :2P 045: 2P -13.497594643 Ry 46.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO046: 46.ATOM 0.185 0.183 0.025 0.000 :1S 046: 1S -201.646075566 Ry :2S 046: 2S -18.028644704 Ry :2PP046: 2P* -13.622264200 Ry :2P 046: 2P -13.497594116 Ry 47.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO047: 47.ATOM 0.278 -0.277 0.024 -0.001 :1S 047: 1S -201.646076090 Ry :2S 047: 2S -18.028645230 Ry :2PP047: 2P* -13.622264726 Ry :2P 047: 2P -13.497594642 Ry 48.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO048: 48.ATOM 0.185 0.183 0.025 0.000 :1S 048: 1S -201.646075566 Ry :2S 048: 2S -18.028644704 Ry :2PP048: 2P* -13.622264201 Ry :2P 048: 2P -13.497594116 Ry 49.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO049: 49.ATOM 0.728 0.396 0.025 0.611 :1S 049: 1S -201.646270111 Ry :2S 049: 2S -18.028840410 Ry :2PP049: 2P* -13.622459787 Ry :2P 049: 2P -13.497789709 Ry 50.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO050: 50.ATOM 0.731 0.396 0.025 -0.614 :1S 050: 1S -201.645881279 Ry :2S 050: 2S -18.028449187 Ry :2PP050: 2P* -13.622068812 Ry :2P 050: 2P -13.497398720 Ry 51.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO051: 51.ATOM 0.072 -0.005 0.025 0.067 :1S 051: 1S -201.646113611 Ry :2S 051: 2S -18.028683234 Ry :2PP051: 2P* -13.622302680 Ry :2P 051: 2P -13.497632598 Ry 52.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO052: 52.ATOM 0.071 -0.006 0.025 -0.066 :1S 052: 1S -201.646038014 Ry :2S 052: 2S -18.028606646 Ry :2PP052: 2P* -13.622226195 Ry :2P 052: 2P -13.497556108 Ry 53.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO053: 53.ATOM 0.728 0.396 0.025 -0.611 :1S 053: 1S -201.646270111 Ry :2S 053: 2S -18.028840410 Ry :2PP053: 2P* -13.622459787 Ry :2P 053: 2P -13.497789709 Ry 54.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO054: 54.ATOM 0.731 0.396 0.025 0.614 :1S 054: 1S -201.645881279 Ry :2S 054: 2S -18.028449187 Ry :2PP054: 2P* -13.622068812 Ry :2P 054: 2P -13.497398720 Ry 55.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO055: 55.ATOM 0.072 -0.005 0.025 -0.067 :1S 055: 1S -201.646113611 Ry :2S 055: 2S -18.028683234 Ry :2PP055: 2P* -13.622302680 Ry :2P 055: 2P -13.497632598 Ry 56.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO056: 56.ATOM 0.071 -0.006 0.025 0.066 :1S 056: 1S -201.646038014 Ry :2S 056: 2S -18.028606646 Ry :2PP056: 2P* -13.622226195 Ry :2P 056: 2P -13.497556108 Ry 57.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO057: 57.ATOM 0.748 0.395 0.635 0.000 :1S 057: 1S -201.646270007 Ry :2S 057: 2S -18.028840314 Ry :2PP057: 2P* -13.622459689 Ry :2P 057: 2P -13.497789612 Ry 58.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO058: 58.ATOM 0.709 0.396 -0.588 0.000 :1S 058: 1S -201.645881379 Ry :2S 058: 2S -18.028449280 Ry :2PP058: 2P* -13.622068906 Ry :2P 058: 2P -13.497398814 Ry 59.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO059: 59.ATOM 0.706 0.395 -0.585 0.000 :1S 059: 1S -201.646270039 Ry :2S 059: 2S -18.028840343 Ry :2PP059: 2P* -13.622459719 Ry :2P 059: 2P -13.497789641 Ry 60.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO060: 60.ATOM 0.751 0.396 0.638 0.000 :1S 060: 1S -201.645881363 Ry :2S 060: 2S -18.028449266 Ry :2PP060: 2P* -13.622068892 Ry :2P 060: 2P -13.497398800 Ry 61.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO061: 61.ATOM 0.092 -0.005 0.092 0.000 :1S 061: 1S -201.646113617 Ry :2S 061: 2S -18.028683240 Ry :2PP061: 2P* -13.622302686 Ry :2P 061: 2P -13.497632604 Ry 62.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO062: 62.ATOM 0.042 -0.006 -0.042 0.000 :1S 062: 1S -201.646038009 Ry :2S 062: 2S -18.028606640 Ry :2PP062: 2P* -13.622226190 Ry :2P 062: 2P -13.497556102 Ry 63.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO063: 63.ATOM 0.043 -0.005 -0.042 0.000 :1S 063: 1S -201.646113617 Ry :2S 063: 2S -18.028683239 Ry :2PP063: 2P* -13.622302685 Ry :2P 063: 2P -13.497632604 Ry 64.ATOM Cl 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO064: 64.ATOM 0.092 -0.006 0.091 0.000 :1S 064: 1S -201.646038007 Ry :2S 064: 2S -18.028606638 Ry :2PP064: 2P* -13.622226188 Ry :2P 064: 2P -13.497556100 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044774 0.000000 823.018015 873.062789 :RTO002: 2 50.047333 0.000000 823.017865 873.065198 :RTO003: 3 50.044774 0.000000 823.018015 873.062788 :RTO004: 4 50.047333 0.000000 823.017865 873.065198 :RTO005: 5 50.044774 0.000000 823.018015 873.062789 :RTO006: 6 50.047333 0.000000 823.017865 873.065198 :RTO007: 7 50.044774 0.000000 823.018015 873.062789 :RTO008: 8 50.047333 0.000000 823.017865 873.065198 :RTO009: 9 50.048155 0.000000 823.017851 873.066005 :RTO010: 10 50.047664 0.000000 823.017811 873.065475 :RTO011: 11 50.044814 0.000000 823.018013 873.062827 :RTO012: 12 50.047291 0.000000 823.017867 873.065158 :RTO013: 13 50.044814 0.000000 823.018013 873.062827 :RTO014: 14 50.047291 0.000000 823.017867 873.065158 :RTO015: 15 50.044395 0.000000 823.018037 873.062432 :RTO016: 16 50.043998 0.000000 823.018060 873.062058 :RTO017: 17 50.044202 0.000000 823.018048 873.062250 :RTO018: 18 50.044194 0.000000 823.018048 873.062242 :RTO019: 19 50.044202 0.000000 823.018048 873.062250 :RTO020: 20 50.044194 0.000000 823.018049 873.062243 :RTO021: 21 50.044197 0.000000 823.018048 873.062246 :RTO022: 22 50.044195 0.000000 823.018049 873.062244 :RTO023: 23 50.044197 0.000000 823.018048 873.062246 :RTO024: 24 50.044195 0.000000 823.018049 873.062244 :RTO025: 25 50.044202 0.000000 823.018048 873.062250 :RTO026: 26 50.044194 0.000000 823.018049 873.062243 :RTO027: 27 50.044197 0.000000 823.018048 873.062246 :RTO028: 28 50.044195 0.000000 823.018049 873.062244 :RTO029: 29 50.044202 0.000000 823.018048 873.062250 :RTO030: 30 50.044194 0.000000 823.018049 873.062243 :RTO031: 31 50.044197 0.000000 823.018048 873.062245 :RTO032: 32 50.044195 0.000000 823.018049 873.062244 :RTO033: 33 25.473588 0.000000 3536.577561 3562.051149 :RTO034: 34 25.473587 0.000000 3536.577569 3562.051156 :RTO035: 35 25.473586 0.000000 3536.577569 3562.051155 :RTO036: 36 25.473586 0.000000 3536.577569 3562.051155 :RTO037: 37 25.473586 0.000000 3536.577569 3562.051155 :RTO038: 38 25.473586 0.000000 3536.577569 3562.051155 :RTO039: 39 25.473585 0.000000 3536.577569 3562.051154 :RTO040: 40 25.473585 0.000000 3536.577569 3562.051154 :RTO041: 41 25.473586 0.000000 3536.577569 3562.051155 :RTO042: 42 25.473586 0.000000 3536.577569 3562.051155 :RTO043: 43 25.473586 0.000000 3536.577569 3562.051155 :RTO044: 44 25.473586 0.000000 3536.577569 3562.051155 :RTO045: 45 25.473586 0.000000 3536.577569 3562.051155 :RTO046: 46 25.473586 0.000000 3536.577569 3562.051155 :RTO047: 47 25.473586 0.000000 3536.577569 3562.051155 :RTO048: 48 25.473586 0.000000 3536.577569 3562.051155 :RTO049: 49 25.473559 0.000000 3536.577556 3562.051115 :RTO050: 50 25.473617 0.000000 3536.577583 3562.051200 :RTO051: 51 25.473582 0.000000 3536.577563 3562.051145 :RTO052: 52 25.473591 0.000000 3536.577575 3562.051165 :RTO053: 53 25.473559 0.000000 3536.577556 3562.051115 :RTO054: 54 25.473617 0.000000 3536.577583 3562.051200 :RTO055: 55 25.473582 0.000000 3536.577563 3562.051145 :RTO056: 56 25.473591 0.000000 3536.577575 3562.051165 :RTO057: 57 25.473558 0.000000 3536.577556 3562.051114 :RTO058: 58 25.473618 0.000000 3536.577582 3562.051200 :RTO059: 59 25.473559 0.000000 3536.577556 3562.051115 :RTO060: 60 25.473617 0.000000 3536.577583 3562.051200 :RTO061: 61 25.473582 0.000000 3536.577563 3562.051145 :RTO062: 62 25.473591 0.000000 3536.577575 3562.051165 :RTO063: 63 25.473582 0.000000 3536.577563 3562.051145 :RTO064: 64 25.473591 0.000000 3536.577575 3562.051165 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952 :NTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817 :NTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952 :NTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867 :NTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897 :NTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867 :NTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882 :NTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867 :NTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882 :NTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882 :NTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882 :NTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882 :NTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882 :NTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867 :NTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882 :NTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882 :NTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882 :NTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867 :NTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882 :NTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882 :NTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882 :NTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277 :NTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177 :NTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181 :NTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181 :NTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181 :NTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181 :NTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185 :NTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185 :NTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180 :NTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181 :NTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180 :NTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181 :NTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180 :NTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181 :NTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180 :NTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181 :NTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932 :NTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421 :NTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179 :NTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180 :NTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932 :NTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421 :NTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179 :NTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180 :NTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934 :NTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419 :NTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932 :NTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420 :NTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179 :NTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180 :NTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179 :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952 :OTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817 :OTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952 :OTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867 :OTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897 :OTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867 :OTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882 :OTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867 :OTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882 :OTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882 :OTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882 :OTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882 :OTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882 :OTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867 :OTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882 :OTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882 :OTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882 :OTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867 :OTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882 :OTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882 :OTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882 :OTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277 :OTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177 :OTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181 :OTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181 :OTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181 :OTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181 :OTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185 :OTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185 :OTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180 :OTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181 :OTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180 :OTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181 :OTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180 :OTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181 :OTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180 :OTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181 :OTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932 :OTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421 :OTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179 :OTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180 :OTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932 :OTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421 :OTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179 :OTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180 :OTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934 :OTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419 :OTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932 :OTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420 :OTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179 :OTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180 :OTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179 :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DTO025: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 25 = 0.0000000 :DTO026: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 26 = 0.0000000 :DTO027: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 27 = 0.0000000 :DTO028: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 28 = 0.0000000 :DTO029: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 29 = 0.0000000 :DTO030: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 30 = 0.0000000 :DTO031: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 31 = 0.0000000 :DTO032: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 32 = 0.0000000 :DTO033: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 33 = 0.0000000 :DTO034: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 34 = 0.0000000 :DTO035: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 35 = 0.0000000 :DTO036: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 36 = 0.0000000 :DTO037: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 37 = 0.0000000 :DTO038: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 38 = 0.0000000 :DTO039: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 39 = 0.0000000 :DTO040: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 40 = 0.0000000 :DTO041: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 41 = 0.0000000 :DTO042: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 42 = 0.0000000 :DTO043: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 43 = 0.0000000 :DTO044: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 44 = 0.0000000 :DTO045: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 45 = 0.0000000 :DTO046: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 46 = 0.0000000 :DTO047: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 47 = 0.0000000 :DTO048: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 48 = 0.0000000 :DTO049: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 49 = 0.0000000 :DTO050: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 50 = 0.0000000 :DTO051: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 51 = 0.0000000 :DTO052: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 52 = 0.0000000 :DTO053: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 53 = 0.0000000 :DTO054: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 54 = 0.0000000 :DTO055: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 55 = 0.0000000 :DTO056: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 56 = 0.0000000 :DTO057: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 57 = 0.0000000 :DTO058: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 58 = 0.0000000 :DTO059: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 59 = 0.0000000 :DTO060: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 60 = 0.0000000 :DTO061: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 61 = 0.0000000 :DTO062: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 62 = 0.0000000 :DTO063: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 63 = 0.0000000 :DTO064: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 64 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 9 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.985D-10 0.727D-10 0.942D-10 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.567E-09 % :CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.864E-10 % :INFO : Dynamic rescale 1.054E+01 1.000E-01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Singular value 5.615E+00 Weight 1.000E+00 Projections 3.422E-09 4.656E-10 :INFO : Singular value 2.203E-01 Weight 1.000E+00 Projections 3.805E-09 -9.381E-09 :INFO : Singular value 3.093E-05 Weight 7.748E-03 Projections -7.882E-09 3.070E-10 :INFO : Bounds 0.812D-01 0.200D+00 0.209D+00 0.812D-01 :DIRM : MEMORY 3/8 RESCALE 10.54 RED 0.895 PRED 1.000 NEXT 0.478 COND 1.86E+00 :DIRP : |BROYD|= 1.877E-09 |PRATT|= 1.991E-10 ANGLE= 13.6 DEGREES :DIRB : |BROYD|= 2.577E-09 |PRATT|= 3.056E-10 ANGLE= 22.2 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640934 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640834 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640934 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640834 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640935 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640833 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1632489 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1649616 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640817 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640952 :CTO013: TOTAL CHARGE IN SPHERE 13 = 10.1640817 :CTO014: TOTAL CHARGE IN SPHERE 14 = 10.1640952 :CTO015: TOTAL CHARGE IN SPHERE 15 = 10.1640867 :CTO016: TOTAL CHARGE IN SPHERE 16 = 10.1640897 :CTO017: TOTAL CHARGE IN SPHERE 17 = 10.1640867 :CTO018: TOTAL CHARGE IN SPHERE 18 = 10.1640882 :CTO019: TOTAL CHARGE IN SPHERE 19 = 10.1640867 :CTO020: TOTAL CHARGE IN SPHERE 20 = 10.1640882 :CTO021: TOTAL CHARGE IN SPHERE 21 = 10.1640882 :CTO022: TOTAL CHARGE IN SPHERE 22 = 10.1640882 :CTO023: TOTAL CHARGE IN SPHERE 23 = 10.1640882 :CTO024: TOTAL CHARGE IN SPHERE 24 = 10.1640882 :CTO025: TOTAL CHARGE IN SPHERE 25 = 10.1640867 :CTO026: TOTAL CHARGE IN SPHERE 26 = 10.1640882 :CTO027: TOTAL CHARGE IN SPHERE 27 = 10.1640882 :CTO028: TOTAL CHARGE IN SPHERE 28 = 10.1640882 :CTO029: TOTAL CHARGE IN SPHERE 29 = 10.1640867 :CTO030: TOTAL CHARGE IN SPHERE 30 = 10.1640882 :CTO031: TOTAL CHARGE IN SPHERE 31 = 10.1640882 :CTO032: TOTAL CHARGE IN SPHERE 32 = 10.1640882 :CTO033: TOTAL CHARGE IN SPHERE 33 = 16.4003277 :CTO034: TOTAL CHARGE IN SPHERE 34 = 16.4003177 :CTO035: TOTAL CHARGE IN SPHERE 35 = 16.4003181 :CTO036: TOTAL CHARGE IN SPHERE 36 = 16.4003181 :CTO037: TOTAL CHARGE IN SPHERE 37 = 16.4003181 :CTO038: TOTAL CHARGE IN SPHERE 38 = 16.4003181 :CTO039: TOTAL CHARGE IN SPHERE 39 = 16.4003185 :CTO040: TOTAL CHARGE IN SPHERE 40 = 16.4003185 :CTO041: TOTAL CHARGE IN SPHERE 41 = 16.4003180 :CTO042: TOTAL CHARGE IN SPHERE 42 = 16.4003181 :CTO043: TOTAL CHARGE IN SPHERE 43 = 16.4003180 :CTO044: TOTAL CHARGE IN SPHERE 44 = 16.4003181 :CTO045: TOTAL CHARGE IN SPHERE 45 = 16.4003180 :CTO046: TOTAL CHARGE IN SPHERE 46 = 16.4003181 :CTO047: TOTAL CHARGE IN SPHERE 47 = 16.4003180 :CTO048: TOTAL CHARGE IN SPHERE 48 = 16.4003181 :CTO049: TOTAL CHARGE IN SPHERE 49 = 16.4002932 :CTO050: TOTAL CHARGE IN SPHERE 50 = 16.4003421 :CTO051: TOTAL CHARGE IN SPHERE 51 = 16.4003179 :CTO052: TOTAL CHARGE IN SPHERE 52 = 16.4003180 :CTO053: TOTAL CHARGE IN SPHERE 53 = 16.4002932 :CTO054: TOTAL CHARGE IN SPHERE 54 = 16.4003421 :CTO055: TOTAL CHARGE IN SPHERE 55 = 16.4003179 :CTO056: TOTAL CHARGE IN SPHERE 56 = 16.4003180 :CTO057: TOTAL CHARGE IN SPHERE 57 = 16.4002934 :CTO058: TOTAL CHARGE IN SPHERE 58 = 16.4003419 :CTO059: TOTAL CHARGE IN SPHERE 59 = 16.4002932 :CTO060: TOTAL CHARGE IN SPHERE 60 = 16.4003420 :CTO061: TOTAL CHARGE IN SPHERE 61 = 16.4003179 :CTO062: TOTAL CHARGE IN SPHERE 62 = 16.4003180 :CTO063: TOTAL CHARGE IN SPHERE 63 = 16.4003179 :CTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36225096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.020518 -0.004000 -0.009000 -0.018000 total forces :FOR002: 2.ATOM 0.032588 -0.003000 0.027000 0.018000 total forces :FOR003: 3.ATOM 0.031875 -0.004000 0.026000 -0.018000 total forces :FOR004: 4.ATOM 0.019925 -0.003000 -0.008000 0.018000 total forces :FOR005: 5.ATOM 0.020518 -0.004000 -0.009000 0.018000 total forces :FOR006: 6.ATOM 0.032588 -0.003000 0.027000 -0.018000 total forces :FOR007: 7.ATOM 0.031875 -0.004000 0.026000 0.018000 total forces :FOR008: 8.ATOM 0.019925 -0.003000 -0.008000 -0.018000 total forces :FOR009: 9.ATOM 0.196255 0.196000 0.010000 0.000000 total forces :FOR010: 10.ATOM 0.216187 0.216000 0.009000 0.000000 total forces :FOR011: 11.ATOM 0.010050 0.001000 0.010000 0.000000 total forces :FOR012: 12.ATOM 0.010198 0.002000 0.010000 0.000000 total forces :FOR013: 13.ATOM 0.010050 0.001000 0.010000 0.000000 total forces :FOR014: 14.ATOM 0.010198 0.002000 0.010000 0.000000 total forces :FOR015: 15.ATOM 0.010050 -0.001000 0.010000 0.000000 total forces :FOR016: 16.ATOM 0.010000 0.000000 0.010000 0.000000 total forces :FOR017: 17.ATOM 0.069584 0.069000 0.009000 0.000000 total forces :FOR018: 18.ATOM 0.040262 -0.039000 0.010000 0.000000 total forces :FOR019: 19.ATOM 0.068593 0.068000 0.009000 0.000000 total forces :FOR020: 20.ATOM 0.040025 -0.039000 0.009000 0.000000 total forces :FOR021: 21.ATOM 0.013454 0.009000 0.010000 0.000000 total forces :FOR022: 22.ATOM 0.014142 -0.010000 0.010000 0.000000 total forces :FOR023: 23.ATOM 0.012728 0.009000 0.009000 0.000000 total forces :FOR024: 24.ATOM 0.013454 -0.010000 0.009000 0.000000 total forces :FOR025: 25.ATOM 0.068739 0.068000 0.010000 0.001000 total forces :FOR026: 26.ATOM 0.040262 -0.039000 0.010000 0.000000 total forces :FOR027: 27.ATOM 0.013454 0.009000 0.010000 0.000000 total forces :FOR028: 28.ATOM 0.014142 -0.010000 0.010000 0.000000 total forces :FOR029: 29.ATOM 0.068739 0.068000 0.010000 -0.001000 total forces :FOR030: 30.ATOM 0.040262 -0.039000 0.010000 0.000000 total forces :FOR031: 31.ATOM 0.013454 0.009000 0.010000 0.000000 total forces :FOR032: 32.ATOM 0.014142 -0.010000 0.010000 0.000000 total forces :FOR033: 33.ATOM 0.979041 -0.979000 0.009000 0.000000 total forces :FOR034: 34.ATOM 0.056719 0.056000 0.009000 0.000000 total forces :FOR035: 35.ATOM 0.023770 -0.022000 0.009000 0.000000 total forces :FOR036: 36.ATOM 0.028460 0.027000 0.009000 0.000000 total forces :FOR037: 37.ATOM 0.024698 -0.023000 0.009000 0.000000 total forces :FOR038: 38.ATOM 0.028460 0.027000 0.009000 0.000000 total forces :FOR039: 39.ATOM 0.011402 -0.007000 0.009000 0.000000 total forces :FOR040: 40.ATOM 0.011402 0.007000 0.009000 0.000000 total forces :FOR041: 41.ATOM 0.034205 -0.033000 0.009000 0.000000 total forces :FOR042: 42.ATOM 0.021932 0.020000 0.009000 0.000000 total forces :FOR043: 43.ATOM 0.034205 -0.033000 0.009000 0.000000 total forces :FOR044: 44.ATOM 0.021932 0.020000 0.009000 0.000000 total forces :FOR045: 45.ATOM 0.034205 -0.033000 0.009000 0.000000 total forces :FOR046: 46.ATOM 0.021932 0.020000 0.009000 0.000000 total forces :FOR047: 47.ATOM 0.034205 -0.033000 0.009000 0.000000 total forces :FOR048: 48.ATOM 0.021932 0.020000 0.009000 0.000000 total forces :FOR049: 49.ATOM 0.103566 0.057000 0.009000 0.086000 total forces :FOR050: 50.ATOM 0.103566 0.057000 0.009000 -0.086000 total forces :FOR051: 51.ATOM 0.012083 -0.001000 0.009000 0.008000 total forces :FOR052: 52.ATOM 0.011446 -0.001000 0.009000 -0.007000 total forces :FOR053: 53.ATOM 0.103566 0.057000 0.009000 -0.086000 total forces :FOR054: 54.ATOM 0.103566 0.057000 0.009000 0.086000 total forces :FOR055: 55.ATOM 0.012083 -0.001000 0.009000 -0.008000 total forces :FOR056: 56.ATOM 0.011446 -0.001000 0.009000 0.007000 total forces :FOR057: 57.ATOM 0.109932 0.057000 0.094000 0.000000 total forces :FOR058: 58.ATOM 0.095000 0.057000 -0.076000 0.000000 total forces :FOR059: 59.ATOM 0.093600 0.056000 -0.075000 0.000000 total forces :FOR060: 60.ATOM 0.109932 0.057000 0.094000 0.000000 total forces :FOR061: 61.ATOM 0.017029 -0.001000 0.017000 0.000000 total forces :FOR062: 62.ATOM 0.001414 -0.001000 0.001000 0.000000 total forces :FOR063: 63.ATOM 0.001414 -0.001000 0.001000 0.000000 total forces :FOR064: 64.ATOM 0.016031 -0.001000 0.016000 0.000000 total forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.004000 -0.009000 -0.018000 total forces :FCA002: 2.ATOM -0.003000 0.027000 0.018000 total forces :FCA003: 3.ATOM -0.004000 0.026000 -0.018000 total forces :FCA004: 4.ATOM -0.003000 -0.008000 0.018000 total forces :FCA005: 5.ATOM -0.004000 -0.009000 0.018000 total forces :FCA006: 6.ATOM -0.003000 0.027000 -0.018000 total forces :FCA007: 7.ATOM -0.004000 0.026000 0.018000 total forces :FCA008: 8.ATOM -0.003000 -0.008000 -0.018000 total forces :FCA009: 9.ATOM 0.196000 0.010000 0.000000 total forces :FCA010: 10.ATOM 0.216000 0.009000 0.000000 total forces :FCA011: 11.ATOM 0.001000 0.010000 0.000000 total forces :FCA012: 12.ATOM 0.002000 0.010000 0.000000 total forces :FCA013: 13.ATOM 0.001000 0.010000 0.000000 total forces :FCA014: 14.ATOM 0.002000 0.010000 0.000000 total forces :FCA015: 15.ATOM -0.001000 0.010000 0.000000 total forces :FCA016: 16.ATOM 0.000000 0.010000 0.000000 total forces :FCA017: 17.ATOM 0.069000 0.009000 0.000000 total forces :FCA018: 18.ATOM -0.039000 0.010000 0.000000 total forces :FCA019: 19.ATOM 0.068000 0.009000 0.000000 total forces :FCA020: 20.ATOM -0.039000 0.009000 0.000000 total forces :FCA021: 21.ATOM 0.009000 0.010000 0.000000 total forces :FCA022: 22.ATOM -0.010000 0.010000 0.000000 total forces :FCA023: 23.ATOM 0.009000 0.009000 0.000000 total forces :FCA024: 24.ATOM -0.010000 0.009000 0.000000 total forces :FCA025: 25.ATOM 0.068000 0.010000 0.001000 total forces :FCA026: 26.ATOM -0.039000 0.010000 0.000000 total forces :FCA027: 27.ATOM 0.009000 0.010000 0.000000 total forces :FCA028: 28.ATOM -0.010000 0.010000 0.000000 total forces :FCA029: 29.ATOM 0.068000 0.010000 -0.001000 total forces :FCA030: 30.ATOM -0.039000 0.010000 0.000000 total forces :FCA031: 31.ATOM 0.009000 0.010000 0.000000 total forces :FCA032: 32.ATOM -0.010000 0.010000 0.000000 total forces :FCA033: 33.ATOM -0.979000 0.009000 0.000000 total forces :FCA034: 34.ATOM 0.056000 0.009000 0.000000 total forces :FCA035: 35.ATOM -0.022000 0.009000 0.000000 total forces :FCA036: 36.ATOM 0.027000 0.009000 0.000000 total forces :FCA037: 37.ATOM -0.023000 0.009000 0.000000 total forces :FCA038: 38.ATOM 0.027000 0.009000 0.000000 total forces :FCA039: 39.ATOM -0.007000 0.009000 0.000000 total forces :FCA040: 40.ATOM 0.007000 0.009000 0.000000 total forces :FCA041: 41.ATOM -0.033000 0.009000 0.000000 total forces :FCA042: 42.ATOM 0.020000 0.009000 0.000000 total forces :FCA043: 43.ATOM -0.033000 0.009000 0.000000 total forces :FCA044: 44.ATOM 0.020000 0.009000 0.000000 total forces :FCA045: 45.ATOM -0.033000 0.009000 0.000000 total forces :FCA046: 46.ATOM 0.020000 0.009000 0.000000 total forces :FCA047: 47.ATOM -0.033000 0.009000 0.000000 total forces :FCA048: 48.ATOM 0.020000 0.009000 0.000000 total forces :FCA049: 49.ATOM 0.057000 0.009000 0.086000 total forces :FCA050: 50.ATOM 0.057000 0.009000 -0.086000 total forces :FCA051: 51.ATOM -0.001000 0.009000 0.008000 total forces :FCA052: 52.ATOM -0.001000 0.009000 -0.007000 total forces :FCA053: 53.ATOM 0.057000 0.009000 -0.086000 total forces :FCA054: 54.ATOM 0.057000 0.009000 0.086000 total forces :FCA055: 55.ATOM -0.001000 0.009000 -0.008000 total forces :FCA056: 56.ATOM -0.001000 0.009000 0.007000 total forces :FCA057: 57.ATOM 0.057000 0.094000 0.000000 total forces :FCA058: 58.ATOM 0.057000 -0.076000 0.000000 total forces :FCA059: 59.ATOM 0.056000 -0.075000 0.000000 total forces :FCA060: 60.ATOM 0.057000 0.094000 0.000000 total forces :FCA061: 61.ATOM -0.001000 0.017000 0.000000 total forces :FCA062: 62.ATOM -0.001000 0.001000 0.000000 total forces :FCA063: 63.ATOM -0.001000 0.001000 0.000000 total forces :FCA064: 64.ATOM -0.001000 0.016000 0.000000 total forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.004000000 -0.009000000 -0.018000000 total forces :FGL002: 2.ATOM -0.003000000 0.027000000 0.018000000 total forces :FGL003: 3.ATOM -0.004000000 0.026000000 -0.018000000 total forces :FGL004: 4.ATOM -0.003000000 -0.008000000 0.018000000 total forces :FGL005: 5.ATOM -0.004000000 -0.009000000 0.018000000 total forces :FGL006: 6.ATOM -0.003000000 0.027000000 -0.018000000 total forces :FGL007: 7.ATOM -0.004000000 0.026000000 0.018000000 total forces :FGL008: 8.ATOM -0.003000000 -0.008000000 -0.018000000 total forces :FGL009: 9.ATOM 0.196000000 0.010000000 0.000000000 total forces :FGL010: 10.ATOM 0.216000000 0.009000000 0.000000000 total forces :FGL011: 11.ATOM 0.001000000 0.010000000 0.000000000 total forces :FGL012: 12.ATOM 0.002000000 0.010000000 0.000000000 total forces :FGL013: 13.ATOM 0.001000000 0.010000000 0.000000000 total forces :FGL014: 14.ATOM 0.002000000 0.010000000 0.000000000 total forces :FGL015: 15.ATOM -0.001000000 0.010000000 0.000000000 total forces :FGL016: 16.ATOM 0.000000000 0.010000000 0.000000000 total forces :FGL017: 17.ATOM 0.069000000 0.009000000 0.000000000 total forces :FGL018: 18.ATOM -0.039000000 0.010000000 0.000000000 total forces :FGL019: 19.ATOM 0.068000000 0.009000000 0.000000000 total forces :FGL020: 20.ATOM -0.039000000 0.009000000 0.000000000 total forces :FGL021: 21.ATOM 0.009000000 0.010000000 0.000000000 total forces :FGL022: 22.ATOM -0.010000000 0.010000000 0.000000000 total forces :FGL023: 23.ATOM 0.009000000 0.009000000 0.000000000 total forces :FGL024: 24.ATOM -0.010000000 0.009000000 0.000000000 total forces :FGL025: 25.ATOM 0.068000000 0.010000000 0.001000000 total forces :FGL026: 26.ATOM -0.039000000 0.010000000 0.000000000 total forces :FGL027: 27.ATOM 0.009000000 0.010000000 0.000000000 total forces :FGL028: 28.ATOM -0.010000000 0.010000000 0.000000000 total forces :FGL029: 29.ATOM 0.068000000 0.010000000 -0.001000000 total forces :FGL030: 30.ATOM -0.039000000 0.010000000 0.000000000 total forces :FGL031: 31.ATOM 0.009000000 0.010000000 0.000000000 total forces :FGL032: 32.ATOM -0.010000000 0.010000000 0.000000000 total forces :FGL033: 33.ATOM -0.979000000 0.009000000 0.000000000 total forces :FGL034: 34.ATOM 0.056000000 0.009000000 0.000000000 total forces :FGL035: 35.ATOM -0.022000000 0.009000000 0.000000000 total forces :FGL036: 36.ATOM 0.027000000 0.009000000 0.000000000 total forces :FGL037: 37.ATOM -0.023000000 0.009000000 0.000000000 total forces :FGL038: 38.ATOM 0.027000000 0.009000000 0.000000000 total forces :FGL039: 39.ATOM -0.007000000 0.009000000 0.000000000 total forces :FGL040: 40.ATOM 0.007000000 0.009000000 0.000000000 total forces :FGL041: 41.ATOM -0.033000000 0.009000000 0.000000000 total forces :FGL042: 42.ATOM 0.020000000 0.009000000 0.000000000 total forces :FGL043: 43.ATOM -0.033000000 0.009000000 0.000000000 total forces :FGL044: 44.ATOM 0.020000000 0.009000000 0.000000000 total forces :FGL045: 45.ATOM -0.033000000 0.009000000 0.000000000 total forces :FGL046: 46.ATOM 0.020000000 0.009000000 0.000000000 total forces :FGL047: 47.ATOM -0.033000000 0.009000000 0.000000000 total forces :FGL048: 48.ATOM 0.020000000 0.009000000 0.000000000 total forces :FGL049: 49.ATOM 0.057000000 0.009000000 0.086000000 total forces :FGL050: 50.ATOM 0.057000000 0.009000000 -0.086000000 total forces :FGL051: 51.ATOM -0.001000000 0.009000000 0.008000000 total forces :FGL052: 52.ATOM -0.001000000 0.009000000 -0.007000000 total forces :FGL053: 53.ATOM 0.057000000 0.009000000 -0.086000000 total forces :FGL054: 54.ATOM 0.057000000 0.009000000 0.086000000 total forces :FGL055: 55.ATOM -0.001000000 0.009000000 -0.008000000 total forces :FGL056: 56.ATOM -0.001000000 0.009000000 0.007000000 total forces :FGL057: 57.ATOM 0.057000000 0.094000000 0.000000000 total forces :FGL058: 58.ATOM 0.057000000 -0.076000000 0.000000000 total forces :FGL059: 59.ATOM 0.056000000 -0.075000000 0.000000000 total forces :FGL060: 60.ATOM 0.057000000 0.094000000 0.000000000 total forces :FGL061: 61.ATOM -0.001000000 0.017000000 0.000000000 total forces :FGL062: 62.ATOM -0.001000000 0.001000000 0.000000000 total forces :FGL063: 63.ATOM -0.001000000 0.001000000 0.000000000 total forces :FGL064: 64.ATOM -0.001000000 0.016000000 0.000000000 total forces :FSUM : Sum of forces Fx,Fy,Fz -0.01700 0.59400 0.00000 phonopy-2.13.1/example/NaCl-wien2k-P1/NaCl.struct000066400000000000000000000047741420207747400213230ustar00rootroot00000000000000Title P LATTICE,NONEQUIV.ATOMS: 8 MODE OF CALC=RELA 10.753111 10.753111 10.753111 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0 NUMBER OF SYMMETRY OPERATIONS phonopy-2.13.1/example/NaCl-wien2k-P1/README000066400000000000000000000007511420207747400201070ustar00rootroot00000000000000This is the README file for NaCl phonon calculation with Wien2k output files. The ``NaCl-xxx.scf`` were obtained with P1 symmetry (no equivalent atoms were considered). The supercell structures are made by % phonopy --wien2k -c NaCl.struct -d --dim="2 2 2" This is also done for restoring disp.yaml that is used in the next step. FORCE_SETS is obtained by % phonopy --wien2k -f NaCl-001.scf NaCl-002.scf Phonon analysis is done such as % phonopy --wien2k -c NaCl.struct -p band.conf phonopy-2.13.1/example/NaCl-wien2k-P1/band.conf000066400000000000000000000002561420207747400210020ustar00rootroot00000000000000ATOM_NAME = Na Cl DIM = 2 2 2 PRIMITIVE_AXIS = 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5 # FC_SYMMETRY = 1 phonopy-2.13.1/example/NaCl-wien2k/000077500000000000000000000000001420207747400167465ustar00rootroot00000000000000phonopy-2.13.1/example/NaCl-wien2k/NaCl-001.scf000066400000000000000000031574721420207747400206010ustar00rootroot00000000000000 :LABEL1: Calculations in /home/togo/NaCl/NaCl-001 :LABEL2: on heerlen at Fri May 6 15:30:22 JST 2011 :LABEL3: using WIEN2k_11.1 (Release 5/4/2011) in /usr/local/calc/WIEN2k_11 --------- :ITE028: 28. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00022 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16083E+00 :EFG003: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00011 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.07098 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.01298 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.00000 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.00000 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00018 0.00000 V22M TOT/SRF= -0.00016 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 -0.00016 0.00000 0.00025 0.00000 0.00000 -0.00016 -0.00016 0.00000 0.00000 -0.00023 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 0.3911 0.0000 -0.3911 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 21.4 :ETA007: ASYMM. ETA = 0.83080 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00017 0.00000 V22M TOT/SRF= 0.00003 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00018 0.00003 0.00000 0.00018 0.00000 0.00000 0.00003 -0.00016 0.00000 0.00000 -0.00017 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0965 0.0000 0.0965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 5.5 :ETA008: ASYMM. ETA = 0.79087 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16067E+00 :EFG009: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00027 -0.00007 V22 TOT/SRF= 0.00127 0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00143 0.00029 0.00000 0.00146 0.00000 0.00000 0.00029 -0.00112 0.00000 0.00000 -0.00115 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 -0.00031 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1132 0.0000 0.1132 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 6.5 :ETA009: ASYMM. ETA = 0.57415 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16098E+00 :EFG010: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00061 0.00007 V22 TOT/SRF= -0.00124 -0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00029 0.00000 -0.00163 0.00000 0.00000 0.00029 0.00089 0.00000 0.00000 0.00093 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 0.00070 MAIN DIRECTIONS OF THE EFG 1.0000 0.1147 0.0000 -0.1147 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 6.5 :ETA010: ASYMM. ETA = 0.13572 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16079E+00 :EFG011: EFG = 0.00054 *10**21 V / m**2 V20 TOT/SRF= 0.00047 0.00003 V22 TOT/SRF= 0.00012 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00000 0.00054 0.00000 0.00000 0.00054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0012 0.0000 -0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 0.1 :ETA011: ASYMM. ETA = 0.44143 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16086E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00012 -0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 -0.00014 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 0.1 :ETA012: ASYMM. ETA = 0.62689 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24795E+00 :EFG013: EFG = 0.00374 *10**21 V / m**2 V20 TOT/SRF= -0.00098 -0.00002 V22 TOT/SRF= -0.00309 -0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00253 0.00075 0.00000 -0.00262 0.00000 0.00000 0.00075 0.00365 0.00000 0.00000 0.00374 0.00000 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 MAIN DIRECTIONS OF THE EFG 1.0000 0.1190 0.0000 -0.1190 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 6.8 :ETA013: ASYMM. ETA = 0.39729 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24810E+00 :EFG014: EFG = -0.00301 *10**21 V / m**2 V20 TOT/SRF= 0.00162 0.00002 V22 TOT/SRF= 0.00193 0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00100 0.00075 0.00000 0.00113 0.00000 0.00000 0.00075 -0.00287 0.00000 0.00000 -0.00301 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 0.00188 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1864 0.0000 0.1864 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 10.6 :ETA014: ASYMM. ETA = 0.24609 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24722E+00 :EFG015: EFG = -0.00229 *10**21 V / m**2 V20 TOT/SRF= -0.00199 0.00102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 -0.00229 0.00000 0.00000 -0.00229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.00000 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24883E+00 :EFG016: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00150 -0.00100 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 0.00173 0.00000 0.00000 0.00173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.00000 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24800E+00 :EFG017: EFG = -0.00096 *10**21 V / m**2 V20 TOT/SRF= -0.00083 -0.00002 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.53023 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24805E+00 :EFG018: EFG = 0.00131 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00002 V22 TOT/SRF= 0.00020 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00045 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 0.00131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.30568 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24800E+00 :EFG019: EFG = -0.00060 *10**21 V / m**2 V20 TOT/SRF= -0.00052 -0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.00000 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24805E+00 :EFG020: EFG = 0.00100 *10**21 V / m**2 V20 TOT/SRF= 0.00087 0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 0.00100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.0 :ETA020: ASYMM. ETA = 0.00000 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24803E+00 :EFG021: EFG = -0.00057 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00049 -0.00006 0.00000 0.00050 0.00000 0.00000 -0.00006 0.00008 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00057 0.00000 0.00000 -0.00057 MAIN DIRECTIONS OF THE EFG 1.0000 0.1517 0.0000 -0.1517 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 8.6 :ETA021: ASYMM. ETA = 0.75846 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24803E+00 :EFG022: EFG = 0.01451 *10**21 V / m**2 V20 TOT/SRF= -0.00060 0.00001 V22 TOT/SRF= 0.00028 0.00000 V22M TOT/SRF= -0.01416 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00062 -0.01416 0.00000 0.01451 0.00000 0.00000 -0.01416 0.00007 0.00000 0.00000 -0.01382 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 -0.00069 MAIN DIRECTIONS OF THE EFG 1.0000 0.9807 0.0000 -0.9807 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 44.4 :ETA022: ASYMM. ETA = 0.90491 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24803E+00 :EFG023: EFG = 0.00412 *10**21 V / m**2 V20 TOT/SRF= -0.00059 0.00000 V22 TOT/SRF= 0.00023 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00057 0.00377 0.00000 0.00412 0.00000 0.00000 0.00377 0.00011 0.00000 0.00000 -0.00344 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9398 0.0000 0.9398 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 43.2 :ETA023: ASYMM. ETA = 0.66992 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24803E+00 :EFG024: EFG = -0.00058 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00050 0.00014 0.00000 0.00054 0.00000 0.00000 0.00014 0.00007 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00058 0.00000 0.00000 -0.00058 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2899 0.0000 0.2899 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 16.2 :ETA024: ASYMM. ETA = 0.87748 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.596 0.000 0.000 1.596 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.400 0.000 0.000 1.400 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.006 0.000 0.000 -0.006 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.030 0.000 0.000 0.030 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.059 0.000 0.000 -0.059 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.047 0.000 0.000 0.047 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.178 0.178 0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.144 -0.144 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.708 0.697 0.129 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.705 -0.693 0.130 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.033 -0.010 0.031 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.032 0.008 0.032 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.202 -0.028 -0.201 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.199 -0.028 0.197 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 1.866 0.000 0.000 1.866 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 1.864 0.000 0.000 1.864 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.034 0.000 0.000 -0.034 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.033 0.000 0.000 -0.033 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.020 0.000 0.000 -0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.019 0.000 0.000 -0.019 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.064 0.064 0.000 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.905 -0.905 -0.005 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.297 0.297 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.074 -0.074 0.000 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986304E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986304E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210609E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210609E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279319E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279319E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153627E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153627E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212649E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212649E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212582E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212582E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212522E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212522E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212887E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212887E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212888E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212888E-04 :DEN : DENSITY INTEGRAL = -17782.20133057 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372751 -3.7372668 -3.7371833 :EIG00006: -3.7371679 -3.7371671 -3.7371569 -3.7371560 -3.7371441 :EIG00011: -3.7371429 -3.7371425 -3.7371379 -3.7371372 -3.7371369 :EIG00016: -3.7371353 -3.7371313 -3.7371306 -3.7371294 -3.7371288 :EIG00021: -3.7371276 -3.7371270 -3.7371206 -3.7371200 -3.7371035 :EIG00026: -3.7371002 -3.7370996 -3.7370936 -3.7369702 -3.7369624 :EIG00031: -3.7369619 -3.7369545 -1.6743806 -1.6743732 -1.6743696 :EIG00036: -1.6742397 -1.6740455 -1.6740345 -1.6740170 -1.6740095 :EIG00041: -1.6740085 -1.6740040 -1.6739961 -1.6739886 -1.6739699 :EIG00046: -1.6739010 -1.6738701 -1.6738631 -1.6738326 -1.6738243 :EIG00051: -1.6737990 -1.6737932 -1.6737922 -1.6737724 -1.6737607 :EIG00056: -1.6737539 -1.6737438 -1.6737360 -1.6737331 -1.6737190 :EIG00061: -1.6733994 -1.6733975 -1.6733904 -1.6733851 -1.6733831 :EIG00066: -1.6733819 -1.6733783 -1.6733725 -1.6733624 -1.6733172 :EIG00071: -1.6733131 -1.6733002 -1.6732340 -1.6732274 -1.6732212 :EIG00076: -1.6731481 -1.6731331 -1.6731309 -1.6731257 -1.6731145 :EIG00081: -1.6731086 -1.6731076 -1.6731009 -1.6730942 -1.6730676 :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 :EIG00116: -1.6727467 -1.6727425 -1.6727233 -1.6727200 -1.6727136 :EIG00121: -1.6726872 -1.6726776 -1.6726660 -1.6726412 -1.6726329 :EIG00126: -1.6725912 -1.6725881 -1.6725792 -1.0635806 -1.0565635 :EIG00131: -1.0565018 -1.0564472 -1.0511820 -1.0511205 -1.0510659 :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402997 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 :EIG00166: -0.2512532 -0.2512514 -0.2491956 -0.2491308 -0.2490702 :EIG00171: -0.2484860 -0.2484595 -0.2484319 -0.2484316 -0.2483985 :EIG00176: -0.2483813 -0.2405988 -0.2405978 -0.2405547 -0.2405542 :EIG00181: -0.2405128 -0.2405111 -0.2379178 -0.2378773 -0.2378355 :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 :EIG00216: -0.1791604 -0.1791588 -0.1791581 -0.1749126 -0.1749109 :EIG00221: -0.1749100 -0.1717399 -0.1717365 -0.1717342 -0.1693697 :EIG00226: -0.1693423 -0.1693084 -0.1678528 -0.1678124 -0.1677766 :EIG00231: -0.1667643 -0.1667291 -0.1667026 -0.1664285 -0.1654838 :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 :EIG00266: 0.4179082 0.4179116 0.4186866 0.4187180 0.4187524 :EIG00271: 0.4272771 0.4272792 0.4273036 0.4526028 0.4526046 :EIG00276: 0.4526417 0.4526478 0.4526844 0.4526864 0.4770483 :EIG00281: 0.4770528 0.4770583 0.4775506 0.4775892 0.4776353 :EIG00286: 0.4836159 0.4836487 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 :EIG00316: 0.5849018 0.5849164 0.5849438 0.5849461 0.5849743 :EIG00321: 0.5849981 0.5938325 0.5938382 0.5938643 0.5958089 :EIG00326: 0.5958144 0.5958540 0.5958544 0.5958929 0.5959008 :EIG00331: 0.6022437 0.6022747 0.6023058 0.6045027 0.6123168 :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 :EIG00366: 0.7269871 0.7269893 0.7270087 0.7270237 0.7292439 :EIG00371: 0.7292655 0.7292842 0.7378906 0.7379002 0.7379051 :EIG00376: 0.7379078 0.7379223 0.7379350 0.7613310 0.7613670 :EIG00381: 0.7614044 0.7764138 0.7764394 0.7764605 0.7941798 :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 :EIG00416: 0.9049902 0.9231260 0.9231278 0.9272131 0.9272155 :EIG00421: 0.9272217 0.9273824 0.9274308 0.9274726 0.9396391 :EIG00426: 0.9396411 0.9396593 0.9530239 0.9530671 0.9531089 :EIG00431: 0.9582314 1.0124909 1.0199003 1.0199184 1.0199444 :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 :EIG00466: 1.0701427 1.0701616 1.0701632 1.0804085 1.0804794 :EIG00471: 1.0805502 1.0931044 1.0931051 1.0931090 1.0951299 :EIG00476: 1.0999095 1.0999099 1.0999154 1.1062934 1.1063036 :EIG00481: 1.1063063 1.1287329 1.1287515 1.1287735 1.1318693 :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 :EIG00516: 1.2182468 1.2182593 1.2186006 1.2186064 1.2186215 :EIG00521: 1.2397469 1.2397817 1.2398169 1.2454199 1.2454480 :EIG00526: 1.2454765 1.2484359 1.2484554 1.2484791 1.2614964 :EIG00531: 1.2615132 1.2615558 1.2615568 1.2615984 1.2616092 :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 :EIG00566: 1.3436292 1.3436372 1.3513819 1.3514191 1.3514524 :EIG00571: 1.3559586 1.3559947 1.3560307 1.3747957 1.3748206 :EIG00576: 1.3748485 1.4031716 1.4031734 1.4032011 1.4032027 :EIG00581: 1.4032333 1.4032407 1.4034071 1.4034490 1.4035040 :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 :EIG00601: 1.4580258 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757219 :EIG00616: 1.4963965 1.4964049 1.4964074 1.5147612 1.5147846 :EIG00621: 1.5148030 1.5179134 1.5179424 1.5179583 1.5184269 :EIG00626: 1.5184432 1.5184636 1.5365822 1.5365900 1.5366198 :EIG00631: 1.5366364 1.5366838 1.5366926 1.5596936 1.5597122 :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 :EIG00666: 1.6484347 1.6484774 1.6502113 1.6502127 1.6502242 :EIG00671: 1.6703476 1.6703543 1.6703651 1.6726273 1.6726784 :EIG00676: 1.6726953 1.6727027 1.6727197 1.6727779 1.6894655 :EIG00681: 1.6998906 1.6998943 1.7093196 1.7093322 1.7093780 :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 :EIG00716: 1.8154863 1.8154958 1.8155124 1.8161128 1.8161468 :EIG00721: 1.8161886 1.8229827 1.8230026 1.8230297 1.8245446 :EIG00726: 1.8246525 1.8247596 1.8287671 1.8287718 1.8288010 :EIG00731: 1.8288097 1.8288305 1.8288503 1.8385692 1.8385719 :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230432 1.9230714 1.9231036 :EIG00766: 1.9244170 1.9244186 1.9244220 1.9323708 1.9323902 :EIG00771: 1.9324130 1.9341803 1.9341851 1.9355263 1.9356020 :EIG00776: 1.9356147 1.9356225 1.9356305 1.9357200 1.9548835 :EIG00781: 1.9549046 1.9549533 1.9549557 1.9550010 1.9550254 :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 :EIG00816: 2.0735493 2.0735745 2.0778408 2.0778486 2.0778597 :EIG00821: 2.0797753 2.0798267 2.0798728 2.0812144 2.0812617 :EIG00826: 2.0812945 2.0910762 2.0910822 2.0911269 2.0911414 :EIG00831: 2.0911833 2.0912022 2.1074488 2.1074598 2.1074773 :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 :EIG00866: 2.1817644 2.1817747 2.1919968 2.1920114 2.1920298 :EIG00871: 2.1920317 2.1920500 2.1920573 2.2029723 2.2030009 :EIG00876: 2.2030306 2.2053789 2.2054343 2.2054979 2.2203301 :EIG00881: 2.2203385 2.2203470 2.2335067 2.2335093 2.2335094 :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 :EIG00916: 2.3001213 2.3001697 2.3001763 2.3001787 2.3001835 :EIG00921: 2.3002462 2.3094677 2.3094838 2.3094953 2.3274053 :EIG00926: 2.3274839 2.3275671 2.3439165 2.3440046 2.3440964 :EIG00931: 2.3707936 2.3707965 2.3708009 2.3756475 2.3756827 :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 :EIG00966: 2.4238314 2.4312263 2.4313088 2.4313306 2.4313415 :EIG00971: 2.4313547 2.4314536 2.4375781 2.4376676 2.4376819 :EIG00976: 2.4376856 2.4376918 2.4377909 2.4383075 2.4383434 :EIG00981: 2.4384012 2.4694100 2.4694369 2.4695006 2.4695023 :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154549 -0.154549 2.00000000 :BAN00247: 247 -0.154518 -0.154518 2.00000000 :BAN00248: 248 -0.154489 -0.154489 2.00000000 :BAN00249: 249 -0.153860 -0.153860 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153734 -0.153734 2.00000000 :BAN00252: 252 -0.151691 -0.151691 2.00000000 :BAN00253: 253 -0.151659 -0.151659 2.00000000 :BAN00254: 254 -0.151631 -0.151631 2.00000000 :BAN00255: 255 -0.143224 -0.143224 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263336 0.263336 0.00000000 :BAN00258: 258 0.335861 0.335861 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335930 0.335930 0.00000000 :BAN00261: 261 0.381422 0.381422 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ003: -0.00009 -0.00011 0.00020 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ004: -0.00010 -0.00010 0.00019 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 :POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 :POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: 0.00018 -0.00012 -0.00017 -0.00002 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: 0.00018 0.00002 -0.00016 -0.00002 2.500 :POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ009: 0.00125 0.00021 -0.00102 -0.00023 2.500 :POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00142 0.00021 0.00080 0.00062 2.500 :POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00015 0.00000 -0.00036 0.00051 2.500 :POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00004 0.00000 0.00015 -0.00011 2.500 :POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00250 0.00073 0.00360 -0.00110 2.500 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ014: 0.00096 0.00073 -0.00281 0.00185 2.500 :POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 :POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 :POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ017: 0.00022 0.00072 -0.00094 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ018: -0.00045 -0.00084 0.00129 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 :POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00050 -0.00006 0.00008 -0.00058 2.500 :POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00062 -0.01369 0.00008 -0.00070 2.500 :POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00058 0.00370 0.00011 -0.00069 2.500 :POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00051 0.00013 0.00008 -0.00058 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.209966871 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.064 0.000 0.000 -1.064 :1S 001: 1S -75.535214288 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.416 0.000 0.000 -0.416 :1S 002: 1S -75.535216293 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.001 0.000 0.000 0.001 :1S 003: 1S -75.535215367 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.008 0.000 0.000 -0.008 :1S 004: 1S -75.535215692 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.016 0.000 0.000 0.016 :1S 005: 1S -75.535216114 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.013 0.000 0.000 -0.013 :1S 006: 1S -75.535216420 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.048 -0.048 0.000 0.000 :1S 007: 1S -75.535215803 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.040 0.040 0.000 0.000 :1S 008: 1S -75.535216212 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.196 -0.194 -0.025 0.000 :1S 009: 1S -75.535335582 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.195 0.193 -0.025 0.000 :1S 010: 1S -75.534998565 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.005 0.003 -0.004 0.000 :1S 011: 1S -75.535243001 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.004 -0.002 -0.004 0.000 :1S 012: 1S -75.535190473 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.220 0.029 0.218 0.000 :1S 013: 1S -201.646145721 Ry :2S 013: 2S -18.028715813 Ry :2PP013: 2P* -13.622335212 Ry :2P 013: 2P -13.497665133 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.213 0.030 -0.211 0.000 :1S 014: 1S -201.646008161 Ry :2S 014: 2S -18.028576540 Ry :2PP014: 2P* -13.622196115 Ry :2P 014: 2P -13.497526026 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 1.462 0.000 0.000 -1.462 :1S 015: 1S -201.646612281 Ry :2S 015: 2S -18.029213852 Ry :2PP015: 2P* -13.622829838 Ry :2P 015: 2P -13.498159958 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 1.482 0.000 0.000 -1.482 :1S 016: 1S -201.645537629 Ry :2S 016: 2S -18.028075388 Ry :2PP016: 2P* -13.621698284 Ry :2P 016: 2P -13.497028002 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.048 0.000 0.000 0.048 :1S 017: 1S -201.646096626 Ry :2S 017: 2S -18.028666229 Ry :2PP017: 2P* -13.622285678 Ry :2P 017: 2P -13.497615597 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.046 0.000 0.000 0.046 :1S 018: 1S -201.646051846 Ry :2S 018: 2S -18.028620787 Ry :2PP018: 2P* -13.622240304 Ry :2P 018: 2P -13.497570218 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.031 0.000 0.000 0.031 :1S 019: 1S -201.646099630 Ry :2S 019: 2S -18.028669209 Ry :2PP019: 2P* -13.622288660 Ry :2P 019: 2P -13.497618578 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.031 0.000 0.000 0.031 :1S 020: 1S -201.646049661 Ry :2S 020: 2S -18.028618688 Ry :2PP020: 2P* -13.622238197 Ry :2P 020: 2P -13.497568112 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.067 -0.067 -0.001 0.000 :1S 021: 1S -201.646067813 Ry :2S 021: 2S -18.028637728 Ry :2PP021: 2P* -13.622257138 Ry :2P 021: 2P -13.497587058 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.932 0.932 0.005 0.000 :1S 022: 1S -201.646066274 Ry :2S 022: 2S -18.028636136 Ry :2PP022: 2P* -13.622255552 Ry :2P 022: 2P -13.497585472 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.319 -0.319 0.002 0.000 :1S 023: 1S -201.646067284 Ry :2S 023: 2S -18.028637213 Ry :2PP023: 2P* -13.622256622 Ry :2P 023: 2P -13.497586543 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.083 0.083 -0.001 0.000 :1S 024: 1S -201.646067549 Ry :2S 024: 2S -18.028637461 Ry :2PP024: 2P* -13.622256872 Ry :2P 024: 2P -13.497586792 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044209 0.000000 823.018047 873.062256 :RTO002: 2 50.044189 0.000000 823.018049 873.062238 :RTO003: 3 50.044180 0.000000 823.018049 873.062230 :RTO004: 4 50.044185 0.000000 823.018049 873.062234 :RTO005: 5 50.044189 0.000000 823.018049 873.062238 :RTO006: 6 50.044190 0.000000 823.018049 873.062239 :RTO007: 7 50.044175 0.000000 823.018045 873.062221 :RTO008: 8 50.044179 0.000000 823.018045 873.062225 :RTO009: 9 50.045332 0.000000 823.017982 873.063313 :RTO010: 10 50.046768 0.000000 823.017898 873.064666 :RTO011: 11 50.044431 0.000000 823.018035 873.062466 :RTO012: 12 50.043952 0.000000 823.018063 873.062015 :RTO013: 13 25.473589 0.000000 3536.577558 3562.051147 :RTO014: 14 25.473581 0.000000 3536.577578 3562.051159 :RTO015: 15 25.472845 0.000000 3536.577213 3562.050058 :RTO016: 16 25.474319 0.000000 3536.577913 3562.052232 :RTO017: 17 25.473590 0.000000 3536.577564 3562.051153 :RTO018: 18 25.473581 0.000000 3536.577571 3562.051152 :RTO019: 19 25.473581 0.000000 3536.577564 3562.051145 :RTO020: 20 25.473588 0.000000 3536.577570 3562.051159 :RTO021: 21 25.473550 0.000000 3536.577561 3562.051110 :RTO022: 22 25.473550 0.000000 3536.577562 3562.051112 :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998954 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388246 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 15 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.143D-07 0.128D-07 0.155D-07 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 7.825E-07 % :CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 1.253E-07 % :MIX : PRATT REGULARIZATION: 3.50E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388246 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220065 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.532 0.000 0.000 0.532 partial forces :FOR002: 2.ATOM 0.984 0.000 0.000 0.984 partial forces :FOR003: 3.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR004: 4.ATOM 0.022 0.000 0.000 0.022 partial forces :FOR005: 5.ATOM 0.043 0.000 0.000 -0.043 partial forces :FOR006: 6.ATOM 0.034 0.000 0.000 0.034 partial forces :FOR007: 7.ATOM 0.130 0.130 0.001 0.000 partial forces :FOR008: 8.ATOM 0.104 -0.104 -0.001 0.000 partial forces :FOR009: 9.ATOM 0.514 0.503 0.104 0.000 partial forces :FOR010: 10.ATOM 0.511 -0.500 0.105 0.000 partial forces :FOR011: 11.ATOM 0.028 -0.007 0.027 0.000 partial forces :FOR012: 12.ATOM 0.029 0.006 0.028 0.000 partial forces :FOR013: 13.ATOM 0.017 0.001 0.017 0.000 partial forces :FOR014: 14.ATOM 0.014 0.002 -0.014 0.000 partial forces :FOR015: 15.ATOM 0.404 0.000 0.000 0.404 partial forces :FOR016: 16.ATOM 0.382 0.000 0.000 0.382 partial forces :FOR017: 17.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR018: 18.ATOM 0.013 0.000 0.000 0.013 partial forces :FOR019: 19.ATOM 0.011 0.000 0.000 0.011 partial forces :FOR020: 20.ATOM 0.012 0.000 0.000 0.012 partial forces :FOR021: 21.ATOM 0.003 -0.003 -0.001 0.000 partial forces :FOR022: 22.ATOM 0.027 0.027 0.000 0.000 partial forces :FOR023: 23.ATOM 0.022 -0.022 0.001 0.000 partial forces :FOR024: 24.ATOM 0.009 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.532 0.000 0.000 partial forces :FCA002: 2.ATOM 0.984 0.000 0.000 partial forces :FCA003: 3.ATOM -0.005 0.000 0.000 partial forces :FCA004: 4.ATOM 0.022 0.000 0.000 partial forces :FCA005: 5.ATOM -0.043 0.000 0.000 partial forces :FCA006: 6.ATOM 0.034 0.000 0.000 partial forces :FCA007: 7.ATOM -0.130 -0.001 -0.001 partial forces :FCA008: 8.ATOM 0.104 0.001 0.001 partial forces :FCA009: 9.ATOM 0.104 0.000 0.503 partial forces :FCA010: 10.ATOM 0.105 0.000 -0.500 partial forces :FCA011: 11.ATOM 0.027 0.000 -0.007 partial forces :FCA012: 12.ATOM 0.028 0.000 0.006 partial forces :FCA013: 13.ATOM -0.001 -0.012 -0.012 partial forces :FCA014: 14.ATOM -0.002 0.010 0.010 partial forces :FCA015: 15.ATOM 0.404 0.000 0.000 partial forces :FCA016: 16.ATOM 0.382 0.000 0.000 partial forces :FCA017: 17.ATOM 0.014 0.000 0.000 partial forces :FCA018: 18.ATOM 0.013 0.000 0.000 partial forces :FCA019: 19.ATOM 0.011 0.000 0.000 partial forces :FCA020: 20.ATOM 0.012 0.000 0.000 partial forces :FCA021: 21.ATOM -0.003 -0.001 0.000 partial forces :FCA022: 22.ATOM 0.027 0.000 0.000 partial forces :FCA023: 23.ATOM -0.022 0.001 0.000 partial forces :FCA024: 24.ATOM 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.532000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.984000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.005000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.022000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM -0.043000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.034000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.130000000 -0.000707107 -0.000707107 partial forces :FGL008: 8.ATOM 0.104000000 0.000707107 0.000707107 partial forces :FGL009: 9.ATOM 0.104000000 0.000000000 0.503000000 partial forces :FGL010: 10.ATOM 0.105000000 0.000000000 -0.500000000 partial forces :FGL011: 11.ATOM 0.027000000 0.000000000 -0.007000000 partial forces :FGL012: 12.ATOM 0.028000000 0.000000000 0.006000000 partial forces :FGL013: 13.ATOM -0.001000000 -0.012020815 -0.012020815 partial forces :FGL014: 14.ATOM -0.002000000 0.009899495 0.009899495 partial forces :FGL015: 15.ATOM 0.404000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.382000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.013000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM 0.011000000 0.000000000 0.000000000 partial forces :FGL020: 20.ATOM 0.012000000 0.000000000 0.000000000 partial forces :FGL021: 21.ATOM -0.003000000 -0.001000000 0.000000000 partial forces :FGL022: 22.ATOM 0.027000000 0.000000000 0.000000000 partial forces :FGL023: 23.ATOM -0.022000000 0.001000000 0.000000000 partial forces :FGL024: 24.ATOM 0.009000000 -0.001000000 0.000000000 partial forces --------- :ITE029: 29. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00022 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16083E+00 :EFG003: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00011 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.07099 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.01298 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.00000 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.00000 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00018 0.00000 V22M TOT/SRF= -0.00016 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 -0.00016 0.00000 0.00025 0.00000 0.00000 -0.00016 -0.00016 0.00000 0.00000 -0.00023 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 0.3911 0.0000 -0.3911 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 21.4 :ETA007: ASYMM. ETA = 0.83080 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00017 0.00000 V22M TOT/SRF= 0.00003 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00018 0.00003 0.00000 0.00018 0.00000 0.00000 0.00003 -0.00016 0.00000 0.00000 -0.00017 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0965 0.0000 0.0965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 5.5 :ETA008: ASYMM. ETA = 0.79087 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16067E+00 :EFG009: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00027 -0.00007 V22 TOT/SRF= 0.00127 0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00143 0.00029 0.00000 0.00146 0.00000 0.00000 0.00029 -0.00112 0.00000 0.00000 -0.00115 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 -0.00031 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1132 0.0000 0.1132 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 6.5 :ETA009: ASYMM. ETA = 0.57415 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16098E+00 :EFG010: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00061 0.00007 V22 TOT/SRF= -0.00124 -0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00029 0.00000 -0.00163 0.00000 0.00000 0.00029 0.00089 0.00000 0.00000 0.00093 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 0.00070 MAIN DIRECTIONS OF THE EFG 1.0000 0.1147 0.0000 -0.1147 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 6.5 :ETA010: ASYMM. ETA = 0.13572 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16079E+00 :EFG011: EFG = 0.00054 *10**21 V / m**2 V20 TOT/SRF= 0.00047 0.00003 V22 TOT/SRF= 0.00012 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00000 0.00054 0.00000 0.00000 0.00054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0012 0.0000 -0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 0.1 :ETA011: ASYMM. ETA = 0.44144 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16086E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00012 -0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 -0.00014 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 0.1 :ETA012: ASYMM. ETA = 0.62689 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24795E+00 :EFG013: EFG = 0.00374 *10**21 V / m**2 V20 TOT/SRF= -0.00098 -0.00002 V22 TOT/SRF= -0.00309 -0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00253 0.00075 0.00000 -0.00262 0.00000 0.00000 0.00075 0.00365 0.00000 0.00000 0.00374 0.00000 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 MAIN DIRECTIONS OF THE EFG 1.0000 0.1190 0.0000 -0.1190 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 6.8 :ETA013: ASYMM. ETA = 0.39729 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24810E+00 :EFG014: EFG = -0.00301 *10**21 V / m**2 V20 TOT/SRF= 0.00162 0.00002 V22 TOT/SRF= 0.00193 0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00100 0.00075 0.00000 0.00113 0.00000 0.00000 0.00075 -0.00287 0.00000 0.00000 -0.00301 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 0.00188 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1864 0.0000 0.1864 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 10.6 :ETA014: ASYMM. ETA = 0.24609 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24722E+00 :EFG015: EFG = -0.00229 *10**21 V / m**2 V20 TOT/SRF= -0.00199 0.00102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 -0.00229 0.00000 0.00000 -0.00229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.00000 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24883E+00 :EFG016: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00150 -0.00100 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 0.00173 0.00000 0.00000 0.00173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.00000 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24800E+00 :EFG017: EFG = -0.00096 *10**21 V / m**2 V20 TOT/SRF= -0.00083 -0.00002 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.53023 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24805E+00 :EFG018: EFG = 0.00131 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00002 V22 TOT/SRF= 0.00020 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00045 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 0.00131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.30567 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24800E+00 :EFG019: EFG = -0.00060 *10**21 V / m**2 V20 TOT/SRF= -0.00052 -0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.00000 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24805E+00 :EFG020: EFG = 0.00100 *10**21 V / m**2 V20 TOT/SRF= 0.00087 0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 0.00100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.0 :ETA020: ASYMM. ETA = 0.00000 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24803E+00 :EFG021: EFG = -0.00057 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00049 -0.00006 0.00000 0.00050 0.00000 0.00000 -0.00006 0.00008 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00057 0.00000 0.00000 -0.00057 MAIN DIRECTIONS OF THE EFG 1.0000 0.1517 0.0000 -0.1517 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 8.6 :ETA021: ASYMM. ETA = 0.75846 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24803E+00 :EFG022: EFG = 0.01451 *10**21 V / m**2 V20 TOT/SRF= -0.00060 0.00001 V22 TOT/SRF= 0.00028 0.00000 V22M TOT/SRF= -0.01416 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00062 -0.01416 0.00000 0.01451 0.00000 0.00000 -0.01416 0.00007 0.00000 0.00000 -0.01382 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 -0.00069 MAIN DIRECTIONS OF THE EFG 1.0000 0.9807 0.0000 -0.9807 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 44.4 :ETA022: ASYMM. ETA = 0.90491 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24803E+00 :EFG023: EFG = 0.00412 *10**21 V / m**2 V20 TOT/SRF= -0.00059 0.00000 V22 TOT/SRF= 0.00023 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00057 0.00377 0.00000 0.00412 0.00000 0.00000 0.00377 0.00011 0.00000 0.00000 -0.00344 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9398 0.0000 0.9398 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 43.2 :ETA023: ASYMM. ETA = 0.66992 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24803E+00 :EFG024: EFG = -0.00058 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00050 0.00014 0.00000 0.00054 0.00000 0.00000 0.00014 0.00007 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00058 0.00000 0.00000 -0.00058 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2899 0.0000 0.2899 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 16.2 :ETA024: ASYMM. ETA = 0.87748 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.596 0.000 0.000 1.596 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.400 0.000 0.000 1.400 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.006 0.000 0.000 -0.006 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.030 0.000 0.000 0.030 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.059 0.000 0.000 -0.059 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.047 0.000 0.000 0.047 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.178 0.178 0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.144 -0.144 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.708 0.697 0.129 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.705 -0.693 0.130 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.033 -0.010 0.031 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.032 0.008 0.032 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.202 -0.028 -0.201 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.199 -0.028 0.197 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 1.866 0.000 0.000 1.866 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 1.864 0.000 0.000 1.864 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.034 0.000 0.000 -0.034 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.033 0.000 0.000 -0.033 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.020 0.000 0.000 -0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.019 0.000 0.000 -0.019 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.064 0.064 0.000 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.905 -0.905 -0.005 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.297 0.297 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.074 -0.074 0.000 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986304E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986304E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210609E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210609E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279319E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279319E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153627E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153627E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212649E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212649E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212582E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212582E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212522E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212522E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212887E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212887E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212888E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212888E-04 :DEN : DENSITY INTEGRAL = -17782.20133015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372751 -3.7372668 -3.7371833 :EIG00006: -3.7371679 -3.7371671 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:EIG00316: 0.5849018 0.5849164 0.5849438 0.5849461 0.5849743 :EIG00321: 0.5849981 0.5938325 0.5938382 0.5938643 0.5958089 :EIG00326: 0.5958144 0.5958540 0.5958544 0.5958929 0.5959008 :EIG00331: 0.6022437 0.6022747 0.6023058 0.6045027 0.6123168 :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 :EIG00366: 0.7269871 0.7269893 0.7270087 0.7270237 0.7292439 :EIG00371: 0.7292655 0.7292842 0.7378906 0.7379002 0.7379051 :EIG00376: 0.7379078 0.7379223 0.7379350 0.7613310 0.7613670 :EIG00381: 0.7614044 0.7764138 0.7764394 0.7764605 0.7941798 :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 :EIG00416: 0.9049902 0.9231260 0.9231278 0.9272131 0.9272155 :EIG00421: 0.9272217 0.9273824 0.9274308 0.9274726 0.9396391 :EIG00426: 0.9396411 0.9396593 0.9530239 0.9530671 0.9531089 :EIG00431: 0.9582314 1.0124909 1.0199003 1.0199184 1.0199444 :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 :EIG00466: 1.0701427 1.0701616 1.0701632 1.0804085 1.0804794 :EIG00471: 1.0805502 1.0931044 1.0931051 1.0931090 1.0951299 :EIG00476: 1.0999095 1.0999099 1.0999154 1.1062934 1.1063036 :EIG00481: 1.1063063 1.1287329 1.1287515 1.1287735 1.1318693 :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 :EIG00516: 1.2182468 1.2182593 1.2186006 1.2186064 1.2186215 :EIG00521: 1.2397469 1.2397817 1.2398169 1.2454199 1.2454480 :EIG00526: 1.2454765 1.2484359 1.2484554 1.2484791 1.2614964 :EIG00531: 1.2615132 1.2615558 1.2615568 1.2615984 1.2616092 :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 :EIG00566: 1.3436292 1.3436372 1.3513819 1.3514191 1.3514524 :EIG00571: 1.3559586 1.3559947 1.3560307 1.3747957 1.3748206 :EIG00576: 1.3748485 1.4031716 1.4031734 1.4032011 1.4032027 :EIG00581: 1.4032333 1.4032407 1.4034071 1.4034490 1.4035040 :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 :EIG00601: 1.4580258 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757219 :EIG00616: 1.4963965 1.4964049 1.4964074 1.5147612 1.5147846 :EIG00621: 1.5148030 1.5179134 1.5179424 1.5179583 1.5184269 :EIG00626: 1.5184432 1.5184636 1.5365822 1.5365900 1.5366198 :EIG00631: 1.5366364 1.5366838 1.5366926 1.5596936 1.5597122 :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 :EIG00666: 1.6484347 1.6484774 1.6502113 1.6502127 1.6502242 :EIG00671: 1.6703476 1.6703543 1.6703651 1.6726273 1.6726784 :EIG00676: 1.6726953 1.6727027 1.6727197 1.6727779 1.6894655 :EIG00681: 1.6998906 1.6998943 1.7093196 1.7093322 1.7093780 :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 :EIG00716: 1.8154863 1.8154958 1.8155124 1.8161128 1.8161468 :EIG00721: 1.8161886 1.8229827 1.8230026 1.8230297 1.8245446 :EIG00726: 1.8246525 1.8247596 1.8287671 1.8287718 1.8288010 :EIG00731: 1.8288097 1.8288305 1.8288503 1.8385692 1.8385719 :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230432 1.9230714 1.9231036 :EIG00766: 1.9244170 1.9244186 1.9244220 1.9323708 1.9323902 :EIG00771: 1.9324130 1.9341803 1.9341851 1.9355263 1.9356020 :EIG00776: 1.9356147 1.9356225 1.9356305 1.9357200 1.9548835 :EIG00781: 1.9549046 1.9549533 1.9549557 1.9550010 1.9550254 :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 :EIG00816: 2.0735493 2.0735745 2.0778408 2.0778486 2.0778597 :EIG00821: 2.0797753 2.0798267 2.0798728 2.0812144 2.0812617 :EIG00826: 2.0812945 2.0910762 2.0910822 2.0911269 2.0911414 :EIG00831: 2.0911833 2.0912022 2.1074488 2.1074598 2.1074773 :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 :EIG00866: 2.1817644 2.1817747 2.1919968 2.1920114 2.1920298 :EIG00871: 2.1920317 2.1920500 2.1920573 2.2029723 2.2030009 :EIG00876: 2.2030306 2.2053789 2.2054343 2.2054979 2.2203301 :EIG00881: 2.2203385 2.2203470 2.2335067 2.2335093 2.2335094 :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 :EIG00916: 2.3001213 2.3001697 2.3001763 2.3001787 2.3001835 :EIG00921: 2.3002462 2.3094677 2.3094838 2.3094953 2.3274053 :EIG00926: 2.3274839 2.3275671 2.3439165 2.3440046 2.3440964 :EIG00931: 2.3707936 2.3707965 2.3708009 2.3756475 2.3756827 :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 :EIG00966: 2.4238314 2.4312263 2.4313088 2.4313306 2.4313415 :EIG00971: 2.4313547 2.4314536 2.4375781 2.4376676 2.4376819 :EIG00976: 2.4376856 2.4376918 2.4377909 2.4383075 2.4383434 :EIG00981: 2.4384012 2.4694100 2.4694369 2.4695006 2.4695023 :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154549 -0.154549 2.00000000 :BAN00247: 247 -0.154518 -0.154518 2.00000000 :BAN00248: 248 -0.154489 -0.154489 2.00000000 :BAN00249: 249 -0.153860 -0.153860 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153734 -0.153734 2.00000000 :BAN00252: 252 -0.151691 -0.151691 2.00000000 :BAN00253: 253 -0.151659 -0.151659 2.00000000 :BAN00254: 254 -0.151631 -0.151631 2.00000000 :BAN00255: 255 -0.143224 -0.143224 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263336 0.263336 0.00000000 :BAN00258: 258 0.335861 0.335861 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335930 0.335930 0.00000000 :BAN00261: 261 0.381422 0.381422 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ003: -0.00009 -0.00011 0.00020 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ004: -0.00010 -0.00010 0.00019 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 :POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 :POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: 0.00018 -0.00012 -0.00017 -0.00002 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: 0.00018 0.00002 -0.00016 -0.00002 2.500 :POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ009: 0.00125 0.00021 -0.00102 -0.00023 2.500 :POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00142 0.00021 0.00080 0.00062 2.500 :POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00015 0.00000 -0.00036 0.00051 2.500 :POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00004 0.00000 0.00015 -0.00011 2.500 :POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00250 0.00073 0.00360 -0.00110 2.500 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ014: 0.00096 0.00073 -0.00281 0.00185 2.500 :POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 :POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 :POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ017: 0.00022 0.00072 -0.00094 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ018: -0.00045 -0.00084 0.00129 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 :POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00050 -0.00006 0.00008 -0.00058 2.500 :POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00062 -0.01369 0.00008 -0.00070 2.500 :POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00058 0.00370 0.00011 -0.00069 2.500 :POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00051 0.00013 0.00008 -0.00058 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.209966921 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.064 0.000 0.000 -1.064 :1S 001: 1S -75.535214288 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.416 0.000 0.000 -0.416 :1S 002: 1S -75.535216294 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.001 0.000 0.000 0.001 :1S 003: 1S -75.535215368 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.008 0.000 0.000 -0.008 :1S 004: 1S -75.535215692 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.016 0.000 0.000 0.016 :1S 005: 1S -75.535216114 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.013 0.000 0.000 -0.013 :1S 006: 1S -75.535216420 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.048 -0.048 0.000 0.000 :1S 007: 1S -75.535215803 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.040 0.040 0.000 0.000 :1S 008: 1S -75.535216213 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.196 -0.194 -0.025 0.000 :1S 009: 1S -75.535335580 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.195 0.193 -0.025 0.000 :1S 010: 1S -75.534998568 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.005 0.003 -0.004 0.000 :1S 011: 1S -75.535243000 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.004 -0.002 -0.004 0.000 :1S 012: 1S -75.535190474 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.220 0.029 0.218 0.000 :1S 013: 1S -201.646145722 Ry :2S 013: 2S -18.028715813 Ry :2PP013: 2P* -13.622335211 Ry :2P 013: 2P -13.497665133 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.213 0.030 -0.211 0.000 :1S 014: 1S -201.646008164 Ry :2S 014: 2S -18.028576542 Ry :2PP014: 2P* -13.622196117 Ry :2P 014: 2P -13.497526028 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 1.462 0.000 0.000 -1.462 :1S 015: 1S -201.646612280 Ry :2S 015: 2S -18.029213851 Ry :2PP015: 2P* -13.622829836 Ry :2P 015: 2P -13.498159956 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 1.482 0.000 0.000 -1.482 :1S 016: 1S -201.645537634 Ry :2S 016: 2S -18.028075391 Ry :2PP016: 2P* -13.621698288 Ry :2P 016: 2P -13.497028005 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.048 0.000 0.000 0.048 :1S 017: 1S -201.646096627 Ry :2S 017: 2S -18.028666229 Ry :2PP017: 2P* -13.622285678 Ry :2P 017: 2P -13.497615596 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.046 0.000 0.000 0.046 :1S 018: 1S -201.646051849 Ry :2S 018: 2S -18.028620788 Ry :2PP018: 2P* -13.622240306 Ry :2P 018: 2P -13.497570220 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.031 0.000 0.000 0.031 :1S 019: 1S -201.646099631 Ry :2S 019: 2S -18.028669209 Ry :2PP019: 2P* -13.622288660 Ry :2P 019: 2P -13.497618578 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.031 0.000 0.000 0.031 :1S 020: 1S -201.646049663 Ry :2S 020: 2S -18.028618689 Ry :2PP020: 2P* -13.622238198 Ry :2P 020: 2P -13.497568112 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.067 -0.067 -0.001 0.000 :1S 021: 1S -201.646067814 Ry :2S 021: 2S -18.028637728 Ry :2PP021: 2P* -13.622257139 Ry :2P 021: 2P -13.497587059 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.932 0.932 0.005 0.000 :1S 022: 1S -201.646066276 Ry :2S 022: 2S -18.028636137 Ry :2PP022: 2P* -13.622255553 Ry :2P 022: 2P -13.497585473 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.319 -0.319 0.002 0.000 :1S 023: 1S -201.646067287 Ry :2S 023: 2S -18.028637214 Ry :2PP023: 2P* -13.622256623 Ry :2P 023: 2P -13.497586543 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.083 0.083 -0.001 0.000 :1S 024: 1S -201.646067551 Ry :2S 024: 2S -18.028637462 Ry :2PP024: 2P* -13.622256873 Ry :2P 024: 2P -13.497586793 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044209 0.000000 823.018047 873.062256 :RTO002: 2 50.044189 0.000000 823.018049 873.062238 :RTO003: 3 50.044180 0.000000 823.018049 873.062230 :RTO004: 4 50.044185 0.000000 823.018049 873.062234 :RTO005: 5 50.044189 0.000000 823.018049 873.062238 :RTO006: 6 50.044190 0.000000 823.018049 873.062239 :RTO007: 7 50.044175 0.000000 823.018046 873.062221 :RTO008: 8 50.044179 0.000000 823.018045 873.062225 :RTO009: 9 50.045332 0.000000 823.017982 873.063313 :RTO010: 10 50.046768 0.000000 823.017898 873.064666 :RTO011: 11 50.044431 0.000000 823.018035 873.062466 :RTO012: 12 50.043952 0.000000 823.018063 873.062015 :RTO013: 13 25.473589 0.000000 3536.577558 3562.051147 :RTO014: 14 25.473581 0.000000 3536.577578 3562.051159 :RTO015: 15 25.472845 0.000000 3536.577213 3562.050058 :RTO016: 16 25.474319 0.000000 3536.577913 3562.052232 :RTO017: 17 25.473590 0.000000 3536.577564 3562.051153 :RTO018: 18 25.473581 0.000000 3536.577571 3562.051152 :RTO019: 19 25.473581 0.000000 3536.577564 3562.051145 :RTO020: 20 25.473588 0.000000 3536.577570 3562.051159 :RTO021: 21 25.473550 0.000000 3536.577561 3562.051110 :RTO022: 22 25.473550 0.000000 3536.577562 3562.051112 :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998954 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388246 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 15 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.133D-07 0.122D-07 0.147D-07 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 7.399E-07 % :CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 1.180E-07 % :INFO : Dynamic rescale 1.465E+01 1.000E-01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.371D-01 0.200D+00 0.219D+00 0.371D-01 :DIRM : MEMORY 1/8 RESCALE 14.65 RED 0.944 PRED 1.000 NEXT 0.456 COND 1.00E+00 :DIRP : |BROYD|= 1.942E-07 |PRATT|= 1.425E-08 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 2.743E-07 |PRATT|= 2.013E-08 ANGLE= 0.2 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220062 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.532 0.000 0.000 0.532 partial forces :FOR002: 2.ATOM 0.984 0.000 0.000 0.984 partial forces :FOR003: 3.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR004: 4.ATOM 0.022 0.000 0.000 0.022 partial forces :FOR005: 5.ATOM 0.043 0.000 0.000 -0.043 partial forces :FOR006: 6.ATOM 0.034 0.000 0.000 0.034 partial forces :FOR007: 7.ATOM 0.130 0.130 0.001 0.000 partial forces :FOR008: 8.ATOM 0.104 -0.104 -0.001 0.000 partial forces :FOR009: 9.ATOM 0.514 0.503 0.104 0.000 partial forces :FOR010: 10.ATOM 0.511 -0.500 0.105 0.000 partial forces :FOR011: 11.ATOM 0.028 -0.007 0.027 0.000 partial forces :FOR012: 12.ATOM 0.029 0.006 0.028 0.000 partial forces :FOR013: 13.ATOM 0.017 0.001 0.017 0.000 partial forces :FOR014: 14.ATOM 0.014 0.002 -0.014 0.000 partial forces :FOR015: 15.ATOM 0.404 0.000 0.000 0.404 partial forces :FOR016: 16.ATOM 0.382 0.000 0.000 0.382 partial forces :FOR017: 17.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR018: 18.ATOM 0.013 0.000 0.000 0.013 partial forces :FOR019: 19.ATOM 0.011 0.000 0.000 0.011 partial forces :FOR020: 20.ATOM 0.012 0.000 0.000 0.012 partial forces :FOR021: 21.ATOM 0.003 -0.003 -0.001 0.000 partial forces :FOR022: 22.ATOM 0.027 0.027 0.000 0.000 partial forces :FOR023: 23.ATOM 0.022 -0.022 0.001 0.000 partial forces :FOR024: 24.ATOM 0.009 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.532 0.000 0.000 partial forces :FCA002: 2.ATOM 0.984 0.000 0.000 partial forces :FCA003: 3.ATOM -0.005 0.000 0.000 partial forces :FCA004: 4.ATOM 0.022 0.000 0.000 partial forces :FCA005: 5.ATOM -0.043 0.000 0.000 partial forces :FCA006: 6.ATOM 0.034 0.000 0.000 partial forces :FCA007: 7.ATOM -0.130 -0.001 -0.001 partial forces :FCA008: 8.ATOM 0.104 0.001 0.001 partial forces :FCA009: 9.ATOM 0.104 0.000 0.503 partial forces :FCA010: 10.ATOM 0.105 0.000 -0.500 partial forces :FCA011: 11.ATOM 0.027 0.000 -0.007 partial forces :FCA012: 12.ATOM 0.028 0.000 0.006 partial forces :FCA013: 13.ATOM -0.001 -0.012 -0.012 partial forces :FCA014: 14.ATOM -0.002 0.010 0.010 partial forces :FCA015: 15.ATOM 0.404 0.000 0.000 partial forces :FCA016: 16.ATOM 0.382 0.000 0.000 partial forces :FCA017: 17.ATOM 0.014 0.000 0.000 partial forces :FCA018: 18.ATOM 0.013 0.000 0.000 partial forces :FCA019: 19.ATOM 0.011 0.000 0.000 partial forces :FCA020: 20.ATOM 0.012 0.000 0.000 partial forces :FCA021: 21.ATOM -0.003 -0.001 0.000 partial forces :FCA022: 22.ATOM 0.027 0.000 0.000 partial forces :FCA023: 23.ATOM -0.022 0.001 0.000 partial forces :FCA024: 24.ATOM 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.532000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.984000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.005000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.022000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM -0.043000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.034000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.130000000 -0.000707107 -0.000707107 partial forces :FGL008: 8.ATOM 0.104000000 0.000707107 0.000707107 partial forces :FGL009: 9.ATOM 0.104000000 0.000000000 0.503000000 partial forces :FGL010: 10.ATOM 0.105000000 0.000000000 -0.500000000 partial forces :FGL011: 11.ATOM 0.027000000 0.000000000 -0.007000000 partial forces :FGL012: 12.ATOM 0.028000000 0.000000000 0.006000000 partial forces :FGL013: 13.ATOM -0.001000000 -0.012020815 -0.012020815 partial forces :FGL014: 14.ATOM -0.002000000 0.009899495 0.009899495 partial forces :FGL015: 15.ATOM 0.404000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.382000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.013000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM 0.011000000 0.000000000 0.000000000 partial forces :FGL020: 20.ATOM 0.012000000 0.000000000 0.000000000 partial forces :FGL021: 21.ATOM -0.003000000 -0.001000000 0.000000000 partial forces :FGL022: 22.ATOM 0.027000000 0.000000000 0.000000000 partial forces :FGL023: 23.ATOM -0.022000000 0.001000000 0.000000000 partial forces :FGL024: 24.ATOM 0.009000000 -0.001000000 0.000000000 partial forces --------- :ITE030: 30. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00022 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16083E+00 :EFG003: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00011 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.07104 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.01303 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.00000 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.00000 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00018 0.00000 V22M TOT/SRF= -0.00016 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 -0.00016 0.00000 0.00025 0.00000 0.00000 -0.00016 -0.00016 0.00000 0.00000 -0.00023 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 0.3911 0.0000 -0.3911 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 21.4 :ETA007: ASYMM. ETA = 0.83081 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00017 0.00000 V22M TOT/SRF= 0.00003 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00018 0.00003 0.00000 0.00018 0.00000 0.00000 0.00003 -0.00016 0.00000 0.00000 -0.00017 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0965 0.0000 0.0965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 5.5 :ETA008: ASYMM. ETA = 0.79089 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16067E+00 :EFG009: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00027 -0.00007 V22 TOT/SRF= 0.00127 0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00143 0.00029 0.00000 0.00146 0.00000 0.00000 0.00029 -0.00112 0.00000 0.00000 -0.00115 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 -0.00031 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1132 0.0000 0.1132 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 6.5 :ETA009: ASYMM. ETA = 0.57416 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16098E+00 :EFG010: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00061 0.00007 V22 TOT/SRF= -0.00124 -0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00029 0.00000 -0.00163 0.00000 0.00000 0.00029 0.00089 0.00000 0.00000 0.00093 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 0.00070 MAIN DIRECTIONS OF THE EFG 1.0000 0.1147 0.0000 -0.1147 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 6.5 :ETA010: ASYMM. ETA = 0.13573 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16079E+00 :EFG011: EFG = 0.00054 *10**21 V / m**2 V20 TOT/SRF= 0.00047 0.00003 V22 TOT/SRF= 0.00012 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00000 0.00054 0.00000 0.00000 0.00054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0012 0.0000 -0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 0.1 :ETA011: ASYMM. ETA = 0.44147 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16086E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00012 -0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 -0.00014 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 0.1 :ETA012: ASYMM. ETA = 0.62690 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24795E+00 :EFG013: EFG = 0.00374 *10**21 V / m**2 V20 TOT/SRF= -0.00098 -0.00002 V22 TOT/SRF= -0.00309 -0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00253 0.00075 0.00000 -0.00262 0.00000 0.00000 0.00075 0.00365 0.00000 0.00000 0.00374 0.00000 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 MAIN DIRECTIONS OF THE EFG 1.0000 0.1190 0.0000 -0.1190 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 6.8 :ETA013: ASYMM. ETA = 0.39731 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24810E+00 :EFG014: EFG = -0.00301 *10**21 V / m**2 V20 TOT/SRF= 0.00162 0.00002 V22 TOT/SRF= 0.00193 0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00100 0.00075 0.00000 0.00113 0.00000 0.00000 0.00075 -0.00287 0.00000 0.00000 -0.00301 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 0.00188 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1864 0.0000 0.1864 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 10.6 :ETA014: ASYMM. ETA = 0.24612 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24722E+00 :EFG015: EFG = -0.00229 *10**21 V / m**2 V20 TOT/SRF= -0.00199 0.00102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 -0.00229 0.00000 0.00000 -0.00229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.00000 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24883E+00 :EFG016: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00150 -0.00100 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 0.00173 0.00000 0.00000 0.00173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.00000 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24800E+00 :EFG017: EFG = -0.00096 *10**21 V / m**2 V20 TOT/SRF= -0.00083 -0.00002 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.53024 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24805E+00 :EFG018: EFG = 0.00131 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00002 V22 TOT/SRF= 0.00020 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00045 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 0.00131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.30554 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24800E+00 :EFG019: EFG = -0.00060 *10**21 V / m**2 V20 TOT/SRF= -0.00052 -0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.00000 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24805E+00 :EFG020: EFG = 0.00100 *10**21 V / m**2 V20 TOT/SRF= 0.00087 0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 0.00100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.0 :ETA020: ASYMM. ETA = 0.00000 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24803E+00 :EFG021: EFG = -0.00057 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00049 -0.00006 0.00000 0.00050 0.00000 0.00000 -0.00006 0.00008 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00057 0.00000 0.00000 -0.00057 MAIN DIRECTIONS OF THE EFG 1.0000 0.1516 0.0000 -0.1516 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 8.6 :ETA021: ASYMM. ETA = 0.75843 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24803E+00 :EFG022: EFG = 0.01451 *10**21 V / m**2 V20 TOT/SRF= -0.00060 0.00001 V22 TOT/SRF= 0.00028 0.00000 V22M TOT/SRF= -0.01416 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00062 -0.01416 0.00000 0.01451 0.00000 0.00000 -0.01416 0.00007 0.00000 0.00000 -0.01382 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 -0.00069 MAIN DIRECTIONS OF THE EFG 1.0000 0.9807 0.0000 -0.9807 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 44.4 :ETA022: ASYMM. ETA = 0.90491 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24803E+00 :EFG023: EFG = 0.00412 *10**21 V / m**2 V20 TOT/SRF= -0.00059 0.00000 V22 TOT/SRF= 0.00023 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00057 0.00377 0.00000 0.00412 0.00000 0.00000 0.00377 0.00011 0.00000 0.00000 -0.00344 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9397 0.0000 0.9397 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 43.2 :ETA023: ASYMM. ETA = 0.66990 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24803E+00 :EFG024: EFG = -0.00058 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00050 0.00014 0.00000 0.00054 0.00000 0.00000 0.00014 0.00007 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00058 0.00000 0.00000 -0.00058 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2898 0.0000 0.2898 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 16.2 :ETA024: ASYMM. ETA = 0.87741 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.596 0.000 0.000 1.596 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.400 0.000 0.000 1.400 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.006 0.000 0.000 -0.006 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.029 0.000 0.000 0.029 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.059 0.000 0.000 -0.059 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.047 0.000 0.000 0.047 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.178 0.178 0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.144 -0.144 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.708 0.697 0.129 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.705 -0.693 0.130 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.033 -0.010 0.031 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.032 0.008 0.032 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.202 -0.028 -0.201 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.199 -0.028 0.196 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 1.866 0.000 0.000 1.866 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 1.864 0.000 0.000 1.864 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.034 0.000 0.000 -0.034 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.033 0.000 0.000 -0.033 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.020 0.000 0.000 -0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.019 0.000 0.000 -0.019 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.064 0.064 0.000 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.905 -0.905 -0.005 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.296 0.296 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.074 -0.074 0.000 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986305E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986305E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210609E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210609E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279318E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279318E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153628E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153628E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212649E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212649E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212581E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212581E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212521E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212521E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212886E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212886E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212887E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212887E-04 :DEN : DENSITY INTEGRAL = -17782.20132454 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372750 -3.7372667 -3.7371833 :EIG00006: -3.7371679 -3.7371671 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-1.6730942 -1.6730676 :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 :EIG00116: -1.6727467 -1.6727425 -1.6727233 -1.6727200 -1.6727136 :EIG00121: -1.6726872 -1.6726776 -1.6726660 -1.6726412 -1.6726329 :EIG00126: -1.6725912 -1.6725881 -1.6725792 -1.0635806 -1.0565635 :EIG00131: -1.0565018 -1.0564472 -1.0511820 -1.0511205 -1.0510659 :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402997 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 :EIG00166: -0.2512532 -0.2512514 -0.2491956 -0.2491308 -0.2490702 :EIG00171: -0.2484860 -0.2484595 -0.2484319 -0.2484316 -0.2483985 :EIG00176: -0.2483813 -0.2405988 -0.2405978 -0.2405547 -0.2405542 :EIG00181: -0.2405129 -0.2405111 -0.2379178 -0.2378773 -0.2378355 :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 :EIG00216: -0.1791604 -0.1791588 -0.1791581 -0.1749126 -0.1749109 :EIG00221: -0.1749100 -0.1717399 -0.1717365 -0.1717342 -0.1693697 :EIG00226: -0.1693423 -0.1693084 -0.1678528 -0.1678124 -0.1677766 :EIG00231: -0.1667643 -0.1667291 -0.1667026 -0.1664285 -0.1654838 :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 :EIG00266: 0.4179082 0.4179116 0.4186866 0.4187180 0.4187524 :EIG00271: 0.4272771 0.4272792 0.4273036 0.4526028 0.4526046 :EIG00276: 0.4526417 0.4526478 0.4526844 0.4526864 0.4770483 :EIG00281: 0.4770528 0.4770583 0.4775506 0.4775892 0.4776353 :EIG00286: 0.4836160 0.4836486 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 :EIG00316: 0.5849018 0.5849164 0.5849438 0.5849461 0.5849743 :EIG00321: 0.5849981 0.5938325 0.5938382 0.5938643 0.5958089 :EIG00326: 0.5958144 0.5958540 0.5958544 0.5958929 0.5959008 :EIG00331: 0.6022437 0.6022747 0.6023058 0.6045027 0.6123168 :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 :EIG00366: 0.7269871 0.7269893 0.7270087 0.7270237 0.7292439 :EIG00371: 0.7292655 0.7292842 0.7378906 0.7379002 0.7379051 :EIG00376: 0.7379078 0.7379223 0.7379350 0.7613310 0.7613670 :EIG00381: 0.7614044 0.7764138 0.7764394 0.7764605 0.7941798 :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 :EIG00416: 0.9049902 0.9231260 0.9231278 0.9272131 0.9272155 :EIG00421: 0.9272217 0.9273824 0.9274308 0.9274726 0.9396391 :EIG00426: 0.9396411 0.9396593 0.9530239 0.9530671 0.9531089 :EIG00431: 0.9582314 1.0124909 1.0199003 1.0199184 1.0199444 :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 :EIG00466: 1.0701427 1.0701616 1.0701632 1.0804085 1.0804794 :EIG00471: 1.0805502 1.0931044 1.0931051 1.0931090 1.0951299 :EIG00476: 1.0999095 1.0999099 1.0999154 1.1062934 1.1063036 :EIG00481: 1.1063063 1.1287329 1.1287515 1.1287735 1.1318693 :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 :EIG00516: 1.2182468 1.2182593 1.2186006 1.2186064 1.2186215 :EIG00521: 1.2397469 1.2397817 1.2398169 1.2454199 1.2454480 :EIG00526: 1.2454765 1.2484359 1.2484554 1.2484791 1.2614964 :EIG00531: 1.2615132 1.2615558 1.2615568 1.2615984 1.2616092 :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 :EIG00566: 1.3436292 1.3436372 1.3513819 1.3514191 1.3514524 :EIG00571: 1.3559586 1.3559947 1.3560307 1.3747957 1.3748206 :EIG00576: 1.3748485 1.4031716 1.4031734 1.4032011 1.4032027 :EIG00581: 1.4032333 1.4032407 1.4034071 1.4034490 1.4035040 :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 :EIG00601: 1.4580258 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757219 :EIG00616: 1.4963965 1.4964049 1.4964074 1.5147612 1.5147846 :EIG00621: 1.5148030 1.5179134 1.5179424 1.5179583 1.5184269 :EIG00626: 1.5184432 1.5184636 1.5365822 1.5365900 1.5366198 :EIG00631: 1.5366364 1.5366838 1.5366926 1.5596936 1.5597122 :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 :EIG00666: 1.6484347 1.6484774 1.6502113 1.6502127 1.6502242 :EIG00671: 1.6703476 1.6703543 1.6703651 1.6726273 1.6726784 :EIG00676: 1.6726953 1.6727027 1.6727197 1.6727779 1.6894655 :EIG00681: 1.6998906 1.6998943 1.7093196 1.7093322 1.7093780 :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 :EIG00716: 1.8154863 1.8154958 1.8155124 1.8161128 1.8161468 :EIG00721: 1.8161886 1.8229827 1.8230026 1.8230297 1.8245446 :EIG00726: 1.8246525 1.8247596 1.8287671 1.8287718 1.8288010 :EIG00731: 1.8288097 1.8288305 1.8288503 1.8385692 1.8385719 :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230432 1.9230714 1.9231036 :EIG00766: 1.9244170 1.9244186 1.9244220 1.9323708 1.9323902 :EIG00771: 1.9324130 1.9341803 1.9341851 1.9355263 1.9356020 :EIG00776: 1.9356147 1.9356225 1.9356305 1.9357200 1.9548835 :EIG00781: 1.9549046 1.9549533 1.9549557 1.9550010 1.9550254 :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 :EIG00816: 2.0735493 2.0735745 2.0778408 2.0778486 2.0778597 :EIG00821: 2.0797753 2.0798267 2.0798728 2.0812144 2.0812617 :EIG00826: 2.0812945 2.0910762 2.0910822 2.0911269 2.0911414 :EIG00831: 2.0911833 2.0912022 2.1074488 2.1074598 2.1074773 :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 :EIG00866: 2.1817644 2.1817747 2.1919968 2.1920114 2.1920298 :EIG00871: 2.1920317 2.1920500 2.1920573 2.2029723 2.2030009 :EIG00876: 2.2030306 2.2053789 2.2054343 2.2054979 2.2203301 :EIG00881: 2.2203385 2.2203470 2.2335067 2.2335093 2.2335094 :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 :EIG00916: 2.3001213 2.3001697 2.3001763 2.3001787 2.3001835 :EIG00921: 2.3002462 2.3094677 2.3094838 2.3094953 2.3274053 :EIG00926: 2.3274839 2.3275671 2.3439165 2.3440046 2.3440964 :EIG00931: 2.3707936 2.3707965 2.3708009 2.3756475 2.3756827 :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 :EIG00966: 2.4238314 2.4312263 2.4313088 2.4313306 2.4313415 :EIG00971: 2.4313547 2.4314536 2.4375781 2.4376676 2.4376819 :EIG00976: 2.4376856 2.4376918 2.4377909 2.4383075 2.4383434 :EIG00981: 2.4384012 2.4694100 2.4694369 2.4695006 2.4695023 :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154549 -0.154549 2.00000000 :BAN00247: 247 -0.154518 -0.154518 2.00000000 :BAN00248: 248 -0.154489 -0.154489 2.00000000 :BAN00249: 249 -0.153860 -0.153860 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153734 -0.153734 2.00000000 :BAN00252: 252 -0.151691 -0.151691 2.00000000 :BAN00253: 253 -0.151659 -0.151659 2.00000000 :BAN00254: 254 -0.151631 -0.151631 2.00000000 :BAN00255: 255 -0.143224 -0.143224 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263336 0.263336 0.00000000 :BAN00258: 258 0.335861 0.335861 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335930 0.335930 0.00000000 :BAN00261: 261 0.381422 0.381422 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ003: -0.00009 -0.00011 0.00020 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ004: -0.00010 -0.00010 0.00019 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 :POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 :POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: 0.00018 -0.00012 -0.00017 -0.00002 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: 0.00018 0.00002 -0.00016 -0.00002 2.500 :POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ009: 0.00125 0.00021 -0.00102 -0.00023 2.500 :POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00142 0.00021 0.00080 0.00062 2.500 :POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00015 0.00000 -0.00036 0.00051 2.500 :POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00004 0.00000 0.00015 -0.00011 2.500 :POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00250 0.00073 0.00360 -0.00110 2.500 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ014: 0.00096 0.00073 -0.00281 0.00185 2.500 :POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 :POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 :POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ017: 0.00022 0.00072 -0.00094 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ018: -0.00045 -0.00084 0.00129 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 :POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00050 -0.00006 0.00008 -0.00058 2.500 :POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00062 -0.01369 0.00008 -0.00070 2.500 :POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00058 0.00370 0.00011 -0.00069 2.500 :POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00051 0.00013 0.00008 -0.00058 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.209967594 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.064 0.000 0.000 -1.064 :1S 001: 1S -75.535214299 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.416 0.000 0.000 -0.416 :1S 002: 1S -75.535216304 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.001 0.000 0.000 0.001 :1S 003: 1S -75.535215373 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.008 0.000 0.000 -0.008 :1S 004: 1S -75.535215697 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.016 0.000 0.000 0.016 :1S 005: 1S -75.535216113 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.013 0.000 0.000 -0.013 :1S 006: 1S -75.535216419 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.048 -0.048 0.000 0.000 :1S 007: 1S -75.535215808 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.040 0.040 0.000 0.000 :1S 008: 1S -75.535216217 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.196 -0.194 -0.025 0.000 :1S 009: 1S -75.535335560 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.195 0.193 -0.025 0.000 :1S 010: 1S -75.534998607 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.005 0.003 -0.004 0.000 :1S 011: 1S -75.535242993 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.004 -0.002 -0.004 0.000 :1S 012: 1S -75.535190486 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.220 0.029 0.218 0.000 :1S 013: 1S -201.646145737 Ry :2S 013: 2S -18.028715810 Ry :2PP013: 2P* -13.622335210 Ry :2P 013: 2P -13.497665131 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.213 0.030 -0.211 0.000 :1S 014: 1S -201.646008210 Ry :2S 014: 2S -18.028576566 Ry :2PP014: 2P* -13.622196144 Ry :2P 014: 2P -13.497526054 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 1.462 0.000 0.000 -1.462 :1S 015: 1S -201.646612268 Ry :2S 015: 2S -18.029213827 Ry :2PP015: 2P* -13.622829813 Ry :2P 015: 2P -13.498159933 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 1.482 0.000 0.000 -1.482 :1S 016: 1S -201.645537705 Ry :2S 016: 2S -18.028075436 Ry :2PP016: 2P* -13.621698335 Ry :2P 016: 2P -13.497028052 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.048 0.000 0.000 0.048 :1S 017: 1S -201.646096636 Ry :2S 017: 2S -18.028666222 Ry :2PP017: 2P* -13.622285672 Ry :2P 017: 2P -13.497615591 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.046 0.000 0.000 0.046 :1S 018: 1S -201.646051892 Ry :2S 018: 2S -18.028620811 Ry :2PP018: 2P* -13.622240330 Ry :2P 018: 2P -13.497570244 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.031 0.000 0.000 0.031 :1S 019: 1S -201.646099650 Ry :2S 019: 2S -18.028669210 Ry :2PP019: 2P* -13.622288663 Ry :2P 019: 2P -13.497618581 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.031 0.000 0.000 0.031 :1S 020: 1S -201.646049690 Ry :2S 020: 2S -18.028618697 Ry :2PP020: 2P* -13.622238208 Ry :2P 020: 2P -13.497568122 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.067 -0.067 -0.001 0.000 :1S 021: 1S -201.646067841 Ry :2S 021: 2S -18.028637736 Ry :2PP021: 2P* -13.622257149 Ry :2P 021: 2P -13.497587069 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.931 0.931 0.005 0.000 :1S 022: 1S -201.646066307 Ry :2S 022: 2S -18.028636149 Ry :2PP022: 2P* -13.622255567 Ry :2P 022: 2P -13.497585487 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.319 -0.319 0.002 0.000 :1S 023: 1S -201.646067318 Ry :2S 023: 2S -18.028637226 Ry :2PP023: 2P* -13.622256636 Ry :2P 023: 2P -13.497586557 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.083 0.083 -0.001 0.000 :1S 024: 1S -201.646067578 Ry :2S 024: 2S -18.028637470 Ry :2PP024: 2P* -13.622256882 Ry :2P 024: 2P -13.497586803 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044209 0.000000 823.018047 873.062256 :RTO002: 2 50.044189 0.000000 823.018049 873.062239 :RTO003: 3 50.044180 0.000000 823.018049 873.062229 :RTO004: 4 50.044185 0.000000 823.018049 873.062234 :RTO005: 5 50.044189 0.000000 823.018049 873.062238 :RTO006: 6 50.044190 0.000000 823.018049 873.062239 :RTO007: 7 50.044175 0.000000 823.018046 873.062221 :RTO008: 8 50.044179 0.000000 823.018045 873.062225 :RTO009: 9 50.045332 0.000000 823.017982 873.063313 :RTO010: 10 50.046768 0.000000 823.017898 873.064666 :RTO011: 11 50.044431 0.000000 823.018035 873.062466 :RTO012: 12 50.043952 0.000000 823.018063 873.062015 :RTO013: 13 25.473589 0.000000 3536.577558 3562.051147 :RTO014: 14 25.473581 0.000000 3536.577578 3562.051159 :RTO015: 15 25.472845 0.000000 3536.577213 3562.050058 :RTO016: 16 25.474319 0.000000 3536.577914 3562.052233 :RTO017: 17 25.473590 0.000000 3536.577564 3562.051154 :RTO018: 18 25.473581 0.000000 3536.577572 3562.051153 :RTO019: 19 25.473581 0.000000 3536.577564 3562.051145 :RTO020: 20 25.473588 0.000000 3536.577570 3562.051159 :RTO021: 21 25.473550 0.000000 3536.577561 3562.051111 :RTO022: 22 25.473550 0.000000 3536.577562 3562.051111 :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 16 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.626D-08 0.560D-08 0.677D-08 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 3.708E-07 % :CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 4.159E-08 % :INFO : Dynamic rescale 1.303E+01 1.000E-01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Singular value 3.040E+00 Weight 9.952E-01 Projections -2.424E-08 3.429E-08 :INFO : Singular value 3.199E-06 Weight 2.299E-10 Projections -2.425E-08 -3.609E-14 :INFO : Bounds 0.742D-01 0.200D+00 0.100D+00 0.742D-01 :DIRM : MEMORY 2/8 RESCALE 13.03 RED 0.425 PRED 0.456 NEXT 1.000 COND 1.52E+00 :DIRP : |BROYD|= 2.569E-08 |PRATT|= 1.270E-08 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 3.600E-08 |PRATT|= 1.618E-08 ANGLE= 35.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.11E-01 GREED: 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.532 0.000 0.000 0.532 partial forces :FOR002: 2.ATOM 0.984 0.000 0.000 0.984 partial forces :FOR003: 3.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR004: 4.ATOM 0.021 0.000 0.000 0.021 partial forces :FOR005: 5.ATOM 0.043 0.000 0.000 -0.043 partial forces :FOR006: 6.ATOM 0.034 0.000 0.000 0.034 partial forces :FOR007: 7.ATOM 0.130 0.130 0.001 0.000 partial forces :FOR008: 8.ATOM 0.104 -0.104 -0.001 0.000 partial forces :FOR009: 9.ATOM 0.514 0.503 0.104 0.000 partial forces :FOR010: 10.ATOM 0.511 -0.500 0.105 0.000 partial forces :FOR011: 11.ATOM 0.028 -0.007 0.027 0.000 partial forces :FOR012: 12.ATOM 0.029 0.006 0.028 0.000 partial forces :FOR013: 13.ATOM 0.017 0.001 0.017 0.000 partial forces :FOR014: 14.ATOM 0.015 0.002 -0.015 0.000 partial forces :FOR015: 15.ATOM 0.404 0.000 0.000 0.404 partial forces :FOR016: 16.ATOM 0.382 0.000 0.000 0.382 partial forces :FOR017: 17.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR018: 18.ATOM 0.013 0.000 0.000 0.013 partial forces :FOR019: 19.ATOM 0.011 0.000 0.000 0.011 partial forces :FOR020: 20.ATOM 0.012 0.000 0.000 0.012 partial forces :FOR021: 21.ATOM 0.003 -0.003 -0.001 0.000 partial forces :FOR022: 22.ATOM 0.026 0.026 0.000 0.000 partial forces :FOR023: 23.ATOM 0.023 -0.023 0.001 0.000 partial forces :FOR024: 24.ATOM 0.009 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.532 0.000 0.000 partial forces :FCA002: 2.ATOM 0.984 0.000 0.000 partial forces :FCA003: 3.ATOM -0.005 0.000 0.000 partial forces :FCA004: 4.ATOM 0.021 0.000 0.000 partial forces :FCA005: 5.ATOM -0.043 0.000 0.000 partial forces :FCA006: 6.ATOM 0.034 0.000 0.000 partial forces :FCA007: 7.ATOM -0.130 -0.001 -0.001 partial forces :FCA008: 8.ATOM 0.104 0.001 0.001 partial forces :FCA009: 9.ATOM 0.104 0.000 0.503 partial forces :FCA010: 10.ATOM 0.105 0.000 -0.500 partial forces :FCA011: 11.ATOM 0.027 0.000 -0.007 partial forces :FCA012: 12.ATOM 0.028 0.000 0.006 partial forces :FCA013: 13.ATOM -0.001 -0.012 -0.012 partial forces :FCA014: 14.ATOM -0.002 0.011 0.011 partial forces :FCA015: 15.ATOM 0.404 0.000 0.000 partial forces :FCA016: 16.ATOM 0.382 0.000 0.000 partial forces :FCA017: 17.ATOM 0.014 0.000 0.000 partial forces :FCA018: 18.ATOM 0.013 0.000 0.000 partial forces :FCA019: 19.ATOM 0.011 0.000 0.000 partial forces :FCA020: 20.ATOM 0.012 0.000 0.000 partial forces :FCA021: 21.ATOM -0.003 -0.001 0.000 partial forces :FCA022: 22.ATOM 0.026 0.000 0.000 partial forces :FCA023: 23.ATOM -0.023 0.001 0.000 partial forces :FCA024: 24.ATOM 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.532000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.984000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.005000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.021000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM -0.043000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.034000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.130000000 -0.000707107 -0.000707107 partial forces :FGL008: 8.ATOM 0.104000000 0.000707107 0.000707107 partial forces :FGL009: 9.ATOM 0.104000000 0.000000000 0.503000000 partial forces :FGL010: 10.ATOM 0.105000000 0.000000000 -0.500000000 partial forces :FGL011: 11.ATOM 0.027000000 0.000000000 -0.007000000 partial forces :FGL012: 12.ATOM 0.028000000 0.000000000 0.006000000 partial forces :FGL013: 13.ATOM -0.001000000 -0.012020815 -0.012020815 partial forces :FGL014: 14.ATOM -0.002000000 0.010606602 0.010606602 partial forces :FGL015: 15.ATOM 0.404000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.382000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.013000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM 0.011000000 0.000000000 0.000000000 partial forces :FGL020: 20.ATOM 0.012000000 0.000000000 0.000000000 partial forces :FGL021: 21.ATOM -0.003000000 -0.001000000 0.000000000 partial forces :FGL022: 22.ATOM 0.026000000 0.000000000 0.000000000 partial forces :FGL023: 23.ATOM -0.023000000 0.001000000 0.000000000 partial forces :FGL024: 24.ATOM 0.009000000 -0.001000000 0.000000000 partial forces --------- :ITE031: 31. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00022 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16083E+00 :EFG003: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00011 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.07104 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.01304 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.00000 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.00000 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00018 0.00000 V22M TOT/SRF= -0.00016 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 -0.00016 0.00000 0.00025 0.00000 0.00000 -0.00016 -0.00016 0.00000 0.00000 -0.00023 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 0.3911 0.0000 -0.3911 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 21.4 :ETA007: ASYMM. ETA = 0.83081 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00017 0.00000 V22M TOT/SRF= 0.00003 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00018 0.00003 0.00000 0.00018 0.00000 0.00000 0.00003 -0.00016 0.00000 0.00000 -0.00017 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0965 0.0000 0.0965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 5.5 :ETA008: ASYMM. ETA = 0.79089 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16067E+00 :EFG009: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00027 -0.00007 V22 TOT/SRF= 0.00127 0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00143 0.00029 0.00000 0.00146 0.00000 0.00000 0.00029 -0.00112 0.00000 0.00000 -0.00115 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 -0.00031 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1132 0.0000 0.1132 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 6.5 :ETA009: ASYMM. ETA = 0.57416 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16098E+00 :EFG010: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00061 0.00007 V22 TOT/SRF= -0.00124 -0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00029 0.00000 -0.00163 0.00000 0.00000 0.00029 0.00089 0.00000 0.00000 0.00093 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 0.00070 MAIN DIRECTIONS OF THE EFG 1.0000 0.1147 0.0000 -0.1147 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 6.5 :ETA010: ASYMM. ETA = 0.13574 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16079E+00 :EFG011: EFG = 0.00054 *10**21 V / m**2 V20 TOT/SRF= 0.00047 0.00003 V22 TOT/SRF= 0.00012 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00000 0.00054 0.00000 0.00000 0.00054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0012 0.0000 -0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 0.1 :ETA011: ASYMM. ETA = 0.44147 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16086E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00012 -0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 -0.00014 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 0.1 :ETA012: ASYMM. ETA = 0.62689 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24795E+00 :EFG013: EFG = 0.00374 *10**21 V / m**2 V20 TOT/SRF= -0.00098 -0.00002 V22 TOT/SRF= -0.00309 -0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00253 0.00075 0.00000 -0.00262 0.00000 0.00000 0.00075 0.00365 0.00000 0.00000 0.00374 0.00000 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 MAIN DIRECTIONS OF THE EFG 1.0000 0.1190 0.0000 -0.1190 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 6.8 :ETA013: ASYMM. ETA = 0.39731 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24810E+00 :EFG014: EFG = -0.00301 *10**21 V / m**2 V20 TOT/SRF= 0.00162 0.00002 V22 TOT/SRF= 0.00193 0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00100 0.00075 0.00000 0.00113 0.00000 0.00000 0.00075 -0.00287 0.00000 0.00000 -0.00301 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 0.00188 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1864 0.0000 0.1864 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 10.6 :ETA014: ASYMM. ETA = 0.24612 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24722E+00 :EFG015: EFG = -0.00229 *10**21 V / m**2 V20 TOT/SRF= -0.00199 0.00102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 -0.00229 0.00000 0.00000 -0.00229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.00000 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24883E+00 :EFG016: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00150 -0.00100 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 0.00173 0.00000 0.00000 0.00173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.00000 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24800E+00 :EFG017: EFG = -0.00096 *10**21 V / m**2 V20 TOT/SRF= -0.00083 -0.00002 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.53024 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24805E+00 :EFG018: EFG = 0.00131 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00002 V22 TOT/SRF= 0.00020 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00045 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 0.00131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.30552 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24800E+00 :EFG019: EFG = -0.00060 *10**21 V / m**2 V20 TOT/SRF= -0.00052 -0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.00000 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24805E+00 :EFG020: EFG = 0.00100 *10**21 V / m**2 V20 TOT/SRF= 0.00087 0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 0.00100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.0 :ETA020: ASYMM. ETA = 0.00000 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24803E+00 :EFG021: EFG = -0.00057 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00049 -0.00006 0.00000 0.00050 0.00000 0.00000 -0.00006 0.00008 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00057 0.00000 0.00000 -0.00057 MAIN DIRECTIONS OF THE EFG 1.0000 0.1516 0.0000 -0.1516 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 8.6 :ETA021: ASYMM. ETA = 0.75843 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24803E+00 :EFG022: EFG = 0.01451 *10**21 V / m**2 V20 TOT/SRF= -0.00060 0.00001 V22 TOT/SRF= 0.00028 0.00000 V22M TOT/SRF= -0.01416 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00062 -0.01416 0.00000 0.01451 0.00000 0.00000 -0.01416 0.00007 0.00000 0.00000 -0.01382 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 -0.00069 MAIN DIRECTIONS OF THE EFG 1.0000 0.9807 0.0000 -0.9807 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 44.4 :ETA022: ASYMM. ETA = 0.90491 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24803E+00 :EFG023: EFG = 0.00412 *10**21 V / m**2 V20 TOT/SRF= -0.00059 0.00000 V22 TOT/SRF= 0.00023 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00057 0.00377 0.00000 0.00412 0.00000 0.00000 0.00377 0.00011 0.00000 0.00000 -0.00344 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9397 0.0000 0.9397 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 43.2 :ETA023: ASYMM. ETA = 0.66990 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24803E+00 :EFG024: EFG = -0.00058 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00050 0.00014 0.00000 0.00054 0.00000 0.00000 0.00014 0.00007 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00058 0.00000 0.00000 -0.00058 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2898 0.0000 0.2898 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 16.2 :ETA024: ASYMM. ETA = 0.87741 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.596 0.000 0.000 1.596 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.400 0.000 0.000 1.400 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.006 0.000 0.000 -0.006 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.029 0.000 0.000 0.029 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.059 0.000 0.000 -0.059 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.047 0.000 0.000 0.047 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.178 0.178 0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.144 -0.144 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.708 0.697 0.129 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.705 -0.693 0.130 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.033 -0.010 0.031 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.032 0.008 0.032 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.202 -0.028 -0.201 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.199 -0.028 0.196 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 1.866 0.000 0.000 1.866 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 1.864 0.000 0.000 1.864 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.034 0.000 0.000 -0.034 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.033 0.000 0.000 -0.033 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.020 0.000 0.000 -0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.019 0.000 0.000 -0.019 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.064 0.064 0.000 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.905 -0.905 -0.005 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.296 0.296 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.074 -0.074 0.000 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986305E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986305E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210609E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210609E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279318E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279318E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153628E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153628E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212649E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212649E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212581E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212581E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212521E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212521E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212886E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212886E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212887E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212887E-04 :DEN : DENSITY INTEGRAL = -17782.20132388 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372750 -3.7372667 -3.7371833 :EIG00006: -3.7371679 -3.7371671 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-1.6730942 -1.6730676 :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 :EIG00116: -1.6727467 -1.6727425 -1.6727233 -1.6727200 -1.6727136 :EIG00121: -1.6726872 -1.6726776 -1.6726660 -1.6726412 -1.6726329 :EIG00126: -1.6725912 -1.6725881 -1.6725792 -1.0635806 -1.0565635 :EIG00131: -1.0565018 -1.0564472 -1.0511820 -1.0511205 -1.0510659 :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 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:EIG00316: 0.5849018 0.5849164 0.5849438 0.5849461 0.5849743 :EIG00321: 0.5849981 0.5938325 0.5938382 0.5938643 0.5958089 :EIG00326: 0.5958144 0.5958540 0.5958544 0.5958929 0.5959008 :EIG00331: 0.6022437 0.6022747 0.6023058 0.6045027 0.6123168 :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 :EIG00366: 0.7269871 0.7269893 0.7270087 0.7270237 0.7292439 :EIG00371: 0.7292655 0.7292842 0.7378906 0.7379002 0.7379051 :EIG00376: 0.7379078 0.7379223 0.7379350 0.7613310 0.7613670 :EIG00381: 0.7614044 0.7764138 0.7764394 0.7764605 0.7941798 :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 :EIG00416: 0.9049902 0.9231260 0.9231278 0.9272131 0.9272155 :EIG00421: 0.9272217 0.9273824 0.9274308 0.9274726 0.9396391 :EIG00426: 0.9396411 0.9396593 0.9530239 0.9530671 0.9531089 :EIG00431: 0.9582314 1.0124909 1.0199003 1.0199184 1.0199444 :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 :EIG00466: 1.0701427 1.0701616 1.0701632 1.0804085 1.0804794 :EIG00471: 1.0805502 1.0931044 1.0931051 1.0931090 1.0951299 :EIG00476: 1.0999095 1.0999099 1.0999154 1.1062934 1.1063036 :EIG00481: 1.1063063 1.1287329 1.1287515 1.1287735 1.1318693 :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 :EIG00516: 1.2182468 1.2182593 1.2186006 1.2186064 1.2186215 :EIG00521: 1.2397469 1.2397817 1.2398169 1.2454199 1.2454480 :EIG00526: 1.2454765 1.2484359 1.2484554 1.2484791 1.2614964 :EIG00531: 1.2615132 1.2615558 1.2615568 1.2615984 1.2616092 :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 :EIG00566: 1.3436292 1.3436372 1.3513819 1.3514191 1.3514524 :EIG00571: 1.3559586 1.3559947 1.3560307 1.3747957 1.3748206 :EIG00576: 1.3748485 1.4031716 1.4031734 1.4032011 1.4032027 :EIG00581: 1.4032333 1.4032407 1.4034071 1.4034490 1.4035040 :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 :EIG00601: 1.4580258 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757219 :EIG00616: 1.4963965 1.4964049 1.4964074 1.5147612 1.5147846 :EIG00621: 1.5148030 1.5179134 1.5179424 1.5179583 1.5184269 :EIG00626: 1.5184432 1.5184636 1.5365822 1.5365900 1.5366198 :EIG00631: 1.5366364 1.5366838 1.5366926 1.5596936 1.5597122 :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 :EIG00666: 1.6484347 1.6484774 1.6502113 1.6502127 1.6502242 :EIG00671: 1.6703476 1.6703543 1.6703651 1.6726273 1.6726784 :EIG00676: 1.6726953 1.6727027 1.6727197 1.6727779 1.6894655 :EIG00681: 1.6998906 1.6998943 1.7093196 1.7093322 1.7093780 :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 :EIG00716: 1.8154863 1.8154958 1.8155124 1.8161128 1.8161468 :EIG00721: 1.8161886 1.8229827 1.8230026 1.8230297 1.8245446 :EIG00726: 1.8246525 1.8247596 1.8287671 1.8287718 1.8288010 :EIG00731: 1.8288097 1.8288305 1.8288503 1.8385692 1.8385719 :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230432 1.9230714 1.9231036 :EIG00766: 1.9244170 1.9244186 1.9244220 1.9323708 1.9323902 :EIG00771: 1.9324130 1.9341803 1.9341851 1.9355263 1.9356020 :EIG00776: 1.9356147 1.9356225 1.9356305 1.9357200 1.9548835 :EIG00781: 1.9549046 1.9549533 1.9549557 1.9550010 1.9550254 :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 :EIG00816: 2.0735493 2.0735745 2.0778408 2.0778486 2.0778597 :EIG00821: 2.0797753 2.0798267 2.0798728 2.0812144 2.0812617 :EIG00826: 2.0812945 2.0910762 2.0910822 2.0911269 2.0911414 :EIG00831: 2.0911833 2.0912021 2.1074488 2.1074598 2.1074773 :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 :EIG00866: 2.1817644 2.1817747 2.1919968 2.1920114 2.1920298 :EIG00871: 2.1920317 2.1920500 2.1920573 2.2029723 2.2030009 :EIG00876: 2.2030306 2.2053789 2.2054343 2.2054979 2.2203301 :EIG00881: 2.2203385 2.2203470 2.2335067 2.2335093 2.2335094 :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 :EIG00916: 2.3001213 2.3001697 2.3001763 2.3001787 2.3001835 :EIG00921: 2.3002462 2.3094677 2.3094838 2.3094953 2.3274053 :EIG00926: 2.3274839 2.3275671 2.3439165 2.3440046 2.3440964 :EIG00931: 2.3707936 2.3707965 2.3708009 2.3756475 2.3756827 :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 :EIG00966: 2.4238314 2.4312263 2.4313088 2.4313306 2.4313415 :EIG00971: 2.4313547 2.4314536 2.4375781 2.4376676 2.4376819 :EIG00976: 2.4376856 2.4376918 2.4377909 2.4383075 2.4383434 :EIG00981: 2.4384012 2.4694100 2.4694369 2.4695006 2.4695023 :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154549 -0.154549 2.00000000 :BAN00247: 247 -0.154518 -0.154518 2.00000000 :BAN00248: 248 -0.154489 -0.154489 2.00000000 :BAN00249: 249 -0.153860 -0.153860 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153734 -0.153734 2.00000000 :BAN00252: 252 -0.151691 -0.151691 2.00000000 :BAN00253: 253 -0.151659 -0.151659 2.00000000 :BAN00254: 254 -0.151631 -0.151631 2.00000000 :BAN00255: 255 -0.143224 -0.143224 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263336 0.263336 0.00000000 :BAN00258: 258 0.335861 0.335861 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335930 0.335930 0.00000000 :BAN00261: 261 0.381422 0.381422 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ003: -0.00009 -0.00011 0.00020 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ004: -0.00010 -0.00010 0.00019 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 :POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 :POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: 0.00018 -0.00012 -0.00017 -0.00002 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: 0.00018 0.00002 -0.00016 -0.00002 2.500 :POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ009: 0.00125 0.00021 -0.00102 -0.00023 2.500 :POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00142 0.00021 0.00080 0.00062 2.500 :POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00015 0.00000 -0.00036 0.00051 2.500 :POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00004 0.00000 0.00015 -0.00011 2.500 :POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00250 0.00073 0.00360 -0.00110 2.500 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ014: 0.00096 0.00073 -0.00281 0.00185 2.500 :POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 :POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 :POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ017: 0.00022 0.00072 -0.00094 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ018: -0.00045 -0.00084 0.00129 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 :POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00050 -0.00006 0.00008 -0.00058 2.500 :POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00062 -0.01369 0.00008 -0.00070 2.500 :POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00058 0.00370 0.00011 -0.00069 2.500 :POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00051 0.00013 0.00008 -0.00058 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.209967648 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.064 0.000 0.000 -1.064 :1S 001: 1S -75.535214299 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.416 0.000 0.000 -0.416 :1S 002: 1S -75.535216304 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.001 0.000 0.000 0.001 :1S 003: 1S -75.535215373 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.008 0.000 0.000 -0.008 :1S 004: 1S -75.535215697 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.016 0.000 0.000 0.016 :1S 005: 1S -75.535216114 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.013 0.000 0.000 -0.013 :1S 006: 1S -75.535216419 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.048 -0.048 0.000 0.000 :1S 007: 1S -75.535215809 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.040 0.040 0.000 0.000 :1S 008: 1S -75.535216218 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.196 -0.194 -0.025 0.000 :1S 009: 1S -75.535335560 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.195 0.193 -0.025 0.000 :1S 010: 1S -75.534998608 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.005 0.003 -0.004 0.000 :1S 011: 1S -75.535242993 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.004 -0.002 -0.004 0.000 :1S 012: 1S -75.535190487 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.220 0.029 0.218 0.000 :1S 013: 1S -201.646145740 Ry :2S 013: 2S -18.028715811 Ry :2PP013: 2P* -13.622335211 Ry :2P 013: 2P -13.497665132 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.213 0.030 -0.211 0.000 :1S 014: 1S -201.646008214 Ry :2S 014: 2S -18.028576568 Ry :2PP014: 2P* -13.622196146 Ry :2P 014: 2P -13.497526056 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 1.462 0.000 0.000 -1.462 :1S 015: 1S -201.646612270 Ry :2S 015: 2S -18.029213827 Ry :2PP015: 2P* -13.622829813 Ry :2P 015: 2P -13.498159933 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 1.482 0.000 0.000 -1.482 :1S 016: 1S -201.645537711 Ry :2S 016: 2S -18.028075438 Ry :2PP016: 2P* -13.621698337 Ry :2P 016: 2P -13.497028055 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.048 0.000 0.000 0.048 :1S 017: 1S -201.646096639 Ry :2S 017: 2S -18.028666222 Ry :2PP017: 2P* -13.622285673 Ry :2P 017: 2P -13.497615591 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.046 0.000 0.000 0.046 :1S 018: 1S -201.646051896 Ry :2S 018: 2S -18.028620812 Ry :2PP018: 2P* -13.622240332 Ry :2P 018: 2P -13.497570246 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.031 0.000 0.000 0.031 :1S 019: 1S -201.646099654 Ry :2S 019: 2S -18.028669211 Ry :2PP019: 2P* -13.622288664 Ry :2P 019: 2P -13.497618582 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.031 0.000 0.000 0.031 :1S 020: 1S -201.646049693 Ry :2S 020: 2S -18.028618698 Ry :2PP020: 2P* -13.622238209 Ry :2P 020: 2P -13.497568124 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.067 -0.067 -0.001 0.000 :1S 021: 1S -201.646067845 Ry :2S 021: 2S -18.028637737 Ry :2PP021: 2P* -13.622257150 Ry :2P 021: 2P -13.497587070 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.931 0.931 0.005 0.000 :1S 022: 1S -201.646066311 Ry :2S 022: 2S -18.028636150 Ry :2PP022: 2P* -13.622255568 Ry :2P 022: 2P -13.497585488 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.319 -0.319 0.002 0.000 :1S 023: 1S -201.646067322 Ry :2S 023: 2S -18.028637227 Ry :2PP023: 2P* -13.622256638 Ry :2P 023: 2P -13.497586558 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.083 0.083 -0.001 0.000 :1S 024: 1S -201.646067582 Ry :2S 024: 2S -18.028637471 Ry :2PP024: 2P* -13.622256884 Ry :2P 024: 2P -13.497586804 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044209 0.000000 823.018047 873.062256 :RTO002: 2 50.044189 0.000000 823.018049 873.062239 :RTO003: 3 50.044180 0.000000 823.018049 873.062229 :RTO004: 4 50.044185 0.000000 823.018049 873.062234 :RTO005: 5 50.044189 0.000000 823.018049 873.062238 :RTO006: 6 50.044190 0.000000 823.018049 873.062239 :RTO007: 7 50.044175 0.000000 823.018046 873.062221 :RTO008: 8 50.044179 0.000000 823.018045 873.062225 :RTO009: 9 50.045332 0.000000 823.017982 873.063313 :RTO010: 10 50.046768 0.000000 823.017898 873.064666 :RTO011: 11 50.044431 0.000000 823.018035 873.062466 :RTO012: 12 50.043952 0.000000 823.018063 873.062015 :RTO013: 13 25.473589 0.000000 3536.577558 3562.051147 :RTO014: 14 25.473581 0.000000 3536.577578 3562.051159 :RTO015: 15 25.472845 0.000000 3536.577213 3562.050058 :RTO016: 16 25.474319 0.000000 3536.577914 3562.052233 :RTO017: 17 25.473590 0.000000 3536.577564 3562.051154 :RTO018: 18 25.473581 0.000000 3536.577572 3562.051153 :RTO019: 19 25.473581 0.000000 3536.577564 3562.051145 :RTO020: 20 25.473588 0.000000 3536.577570 3562.051159 :RTO021: 21 25.473550 0.000000 3536.577561 3562.051111 :RTO022: 22 25.473550 0.000000 3536.577562 3562.051111 :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 16 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.601D-08 0.487D-08 0.589D-08 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 3.364E-07 % :CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 3.532E-08 % :INFO : Dynamic rescale 1.207E+01 1.000E-01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Singular value 4.523E+00 Weight 1.000E+00 Projections 1.292E-07 3.611E-08 :INFO : Singular value 3.956E-01 Weight 1.000E+00 Projections 1.254E-07 -3.550E-07 :INFO : Singular value 2.879E-08 Weight 6.766E-09 Projections -3.081E-07 9.082E-13 :INFO : Bounds 0.840D-01 0.200D+00 0.341D+00 0.840D-01 :DIRM : MEMORY 3/8 RESCALE 12.07 RED 0.883 PRED 1.000 NEXT 0.293 COND 1.51E+00 :DIRP : |BROYD|= 1.041E-07 |PRATT|= 1.209E-08 ANGLE= 15.6 DEGREES :DIRB : |BROYD|= 1.368E-07 |PRATT|= 1.546E-08 ANGLE= 18.9 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220063 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.532 0.000 0.000 0.532 partial forces :FOR002: 2.ATOM 0.984 0.000 0.000 0.984 partial forces :FOR003: 3.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR004: 4.ATOM 0.021 0.000 0.000 0.021 partial forces :FOR005: 5.ATOM 0.043 0.000 0.000 -0.043 partial forces :FOR006: 6.ATOM 0.034 0.000 0.000 0.034 partial forces :FOR007: 7.ATOM 0.130 0.130 0.001 0.000 partial forces :FOR008: 8.ATOM 0.104 -0.104 -0.001 0.000 partial forces :FOR009: 9.ATOM 0.514 0.503 0.104 0.000 partial forces :FOR010: 10.ATOM 0.511 -0.500 0.105 0.000 partial forces :FOR011: 11.ATOM 0.028 -0.007 0.027 0.000 partial forces :FOR012: 12.ATOM 0.029 0.006 0.028 0.000 partial forces :FOR013: 13.ATOM 0.017 0.001 0.017 0.000 partial forces :FOR014: 14.ATOM 0.015 0.002 -0.015 0.000 partial forces :FOR015: 15.ATOM 0.404 0.000 0.000 0.404 partial forces :FOR016: 16.ATOM 0.382 0.000 0.000 0.382 partial forces :FOR017: 17.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR018: 18.ATOM 0.013 0.000 0.000 0.013 partial forces :FOR019: 19.ATOM 0.011 0.000 0.000 0.011 partial forces :FOR020: 20.ATOM 0.012 0.000 0.000 0.012 partial forces :FOR021: 21.ATOM 0.003 -0.003 -0.001 0.000 partial forces :FOR022: 22.ATOM 0.026 0.026 0.000 0.000 partial forces :FOR023: 23.ATOM 0.023 -0.023 0.001 0.000 partial forces :FOR024: 24.ATOM 0.009 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.532 0.000 0.000 partial forces :FCA002: 2.ATOM 0.984 0.000 0.000 partial forces :FCA003: 3.ATOM -0.005 0.000 0.000 partial forces :FCA004: 4.ATOM 0.021 0.000 0.000 partial forces :FCA005: 5.ATOM -0.043 0.000 0.000 partial forces :FCA006: 6.ATOM 0.034 0.000 0.000 partial forces :FCA007: 7.ATOM -0.130 -0.001 -0.001 partial forces :FCA008: 8.ATOM 0.104 0.001 0.001 partial forces :FCA009: 9.ATOM 0.104 0.000 0.503 partial forces :FCA010: 10.ATOM 0.105 0.000 -0.500 partial forces :FCA011: 11.ATOM 0.027 0.000 -0.007 partial forces :FCA012: 12.ATOM 0.028 0.000 0.006 partial forces :FCA013: 13.ATOM -0.001 -0.012 -0.012 partial forces :FCA014: 14.ATOM -0.002 0.011 0.011 partial forces :FCA015: 15.ATOM 0.404 0.000 0.000 partial forces :FCA016: 16.ATOM 0.382 0.000 0.000 partial forces :FCA017: 17.ATOM 0.014 0.000 0.000 partial forces :FCA018: 18.ATOM 0.013 0.000 0.000 partial forces :FCA019: 19.ATOM 0.011 0.000 0.000 partial forces :FCA020: 20.ATOM 0.012 0.000 0.000 partial forces :FCA021: 21.ATOM -0.003 -0.001 0.000 partial forces :FCA022: 22.ATOM 0.026 0.000 0.000 partial forces :FCA023: 23.ATOM -0.023 0.001 0.000 partial forces :FCA024: 24.ATOM 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.532000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.984000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.005000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.021000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM -0.043000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.034000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.130000000 -0.000707107 -0.000707107 partial forces :FGL008: 8.ATOM 0.104000000 0.000707107 0.000707107 partial forces :FGL009: 9.ATOM 0.104000000 0.000000000 0.503000000 partial forces :FGL010: 10.ATOM 0.105000000 0.000000000 -0.500000000 partial forces :FGL011: 11.ATOM 0.027000000 0.000000000 -0.007000000 partial forces :FGL012: 12.ATOM 0.028000000 0.000000000 0.006000000 partial forces :FGL013: 13.ATOM -0.001000000 -0.012020815 -0.012020815 partial forces :FGL014: 14.ATOM -0.002000000 0.010606602 0.010606602 partial forces :FGL015: 15.ATOM 0.404000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.382000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.013000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM 0.011000000 0.000000000 0.000000000 partial forces :FGL020: 20.ATOM 0.012000000 0.000000000 0.000000000 partial forces :FGL021: 21.ATOM -0.003000000 -0.001000000 0.000000000 partial forces :FGL022: 22.ATOM 0.026000000 0.000000000 0.000000000 partial forces :FGL023: 23.ATOM -0.023000000 0.001000000 0.000000000 partial forces :FGL024: 24.ATOM 0.009000000 -0.001000000 0.000000000 partial forces --------- :ITE032: 32. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00022 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16083E+00 :EFG003: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00011 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.07104 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.01304 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.00000 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.00000 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00018 0.00000 V22M TOT/SRF= -0.00016 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 -0.00016 0.00000 0.00025 0.00000 0.00000 -0.00016 -0.00016 0.00000 0.00000 -0.00023 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 0.3911 0.0000 -0.3911 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 21.4 :ETA007: ASYMM. ETA = 0.83082 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00017 0.00000 V22M TOT/SRF= 0.00003 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00018 0.00003 0.00000 0.00018 0.00000 0.00000 0.00003 -0.00016 0.00000 0.00000 -0.00017 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0965 0.0000 0.0965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 5.5 :ETA008: ASYMM. ETA = 0.79090 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16067E+00 :EFG009: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00027 -0.00007 V22 TOT/SRF= 0.00127 0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00143 0.00029 0.00000 0.00146 0.00000 0.00000 0.00029 -0.00112 0.00000 0.00000 -0.00115 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 -0.00031 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1132 0.0000 0.1132 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 6.5 :ETA009: ASYMM. ETA = 0.57416 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16098E+00 :EFG010: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00061 0.00007 V22 TOT/SRF= -0.00124 -0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00029 0.00000 -0.00163 0.00000 0.00000 0.00029 0.00089 0.00000 0.00000 0.00093 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 0.00070 MAIN DIRECTIONS OF THE EFG 1.0000 0.1147 0.0000 -0.1147 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 6.5 :ETA010: ASYMM. ETA = 0.13573 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16079E+00 :EFG011: EFG = 0.00054 *10**21 V / m**2 V20 TOT/SRF= 0.00047 0.00003 V22 TOT/SRF= 0.00012 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00000 0.00054 0.00000 0.00000 0.00054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0012 0.0000 -0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 0.1 :ETA011: ASYMM. ETA = 0.44146 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16086E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00012 -0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 -0.00014 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 0.1 :ETA012: ASYMM. ETA = 0.62688 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24795E+00 :EFG013: EFG = 0.00374 *10**21 V / m**2 V20 TOT/SRF= -0.00098 -0.00002 V22 TOT/SRF= -0.00309 -0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00253 0.00075 0.00000 -0.00262 0.00000 0.00000 0.00075 0.00365 0.00000 0.00000 0.00374 0.00000 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 MAIN DIRECTIONS OF THE EFG 1.0000 0.1190 0.0000 -0.1190 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 6.8 :ETA013: ASYMM. ETA = 0.39730 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24810E+00 :EFG014: EFG = -0.00301 *10**21 V / m**2 V20 TOT/SRF= 0.00162 0.00002 V22 TOT/SRF= 0.00193 0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00100 0.00075 0.00000 0.00113 0.00000 0.00000 0.00075 -0.00287 0.00000 0.00000 -0.00301 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 0.00188 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1864 0.0000 0.1864 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 10.6 :ETA014: ASYMM. ETA = 0.24617 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24722E+00 :EFG015: EFG = -0.00229 *10**21 V / m**2 V20 TOT/SRF= -0.00199 0.00102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 -0.00229 0.00000 0.00000 -0.00229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.00000 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24883E+00 :EFG016: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00150 -0.00100 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 0.00173 0.00000 0.00000 0.00173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.00000 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24800E+00 :EFG017: EFG = -0.00096 *10**21 V / m**2 V20 TOT/SRF= -0.00083 -0.00002 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.53025 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24805E+00 :EFG018: EFG = 0.00131 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00002 V22 TOT/SRF= 0.00020 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00045 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 0.00131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.30539 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24800E+00 :EFG019: EFG = -0.00060 *10**21 V / m**2 V20 TOT/SRF= -0.00052 -0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.00000 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24805E+00 :EFG020: EFG = 0.00100 *10**21 V / m**2 V20 TOT/SRF= 0.00087 0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 0.00100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.0 :ETA020: ASYMM. ETA = 0.00000 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24803E+00 :EFG021: EFG = -0.00057 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00049 -0.00006 0.00000 0.00050 0.00000 0.00000 -0.00006 0.00008 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00057 0.00000 0.00000 -0.00057 MAIN DIRECTIONS OF THE EFG 1.0000 0.1516 0.0000 -0.1516 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 8.6 :ETA021: ASYMM. ETA = 0.75846 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24803E+00 :EFG022: EFG = 0.01451 *10**21 V / m**2 V20 TOT/SRF= -0.00060 0.00001 V22 TOT/SRF= 0.00028 0.00000 V22M TOT/SRF= -0.01416 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00062 -0.01416 0.00000 0.01451 0.00000 0.00000 -0.01416 0.00007 0.00000 0.00000 -0.01382 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 -0.00069 MAIN DIRECTIONS OF THE EFG 1.0000 0.9807 0.0000 -0.9807 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 44.4 :ETA022: ASYMM. ETA = 0.90490 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24803E+00 :EFG023: EFG = 0.00412 *10**21 V / m**2 V20 TOT/SRF= -0.00059 0.00000 V22 TOT/SRF= 0.00023 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00057 0.00377 0.00000 0.00412 0.00000 0.00000 0.00377 0.00011 0.00000 0.00000 -0.00344 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9397 0.0000 0.9397 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 43.2 :ETA023: ASYMM. ETA = 0.66988 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24803E+00 :EFG024: EFG = -0.00058 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00050 0.00014 0.00000 0.00054 0.00000 0.00000 0.00014 0.00007 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00058 0.00000 0.00000 -0.00058 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2898 0.0000 0.2898 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 16.2 :ETA024: ASYMM. ETA = 0.87744 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.596 0.000 0.000 1.596 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.400 0.000 0.000 1.400 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.006 0.000 0.000 -0.006 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.030 0.000 0.000 0.030 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.059 0.000 0.000 -0.059 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.047 0.000 0.000 0.047 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.178 0.178 0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.144 -0.144 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.708 0.697 0.129 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.705 -0.693 0.130 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.033 -0.010 0.031 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.032 0.008 0.032 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.202 -0.028 -0.201 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.199 -0.028 0.196 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 1.866 0.000 0.000 1.866 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 1.864 0.000 0.000 1.864 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.034 0.000 0.000 -0.034 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.033 0.000 0.000 -0.033 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.020 0.000 0.000 -0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.019 0.000 0.000 -0.019 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.064 0.064 0.000 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.905 -0.905 -0.005 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.296 0.296 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.074 -0.074 0.000 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986305E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986305E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210608E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210608E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279318E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279318E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153629E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153629E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212648E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212648E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212581E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212581E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212520E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212520E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212886E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212886E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212887E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212887E-04 :DEN : DENSITY INTEGRAL = -17782.20132241 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372750 -3.7372667 -3.7371833 :EIG00006: -3.7371679 -3.7371671 -3.7371569 -3.7371560 -3.7371441 :EIG00011: -3.7371429 -3.7371425 -3.7371379 -3.7371372 -3.7371369 :EIG00016: -3.7371353 -3.7371313 -3.7371306 -3.7371294 -3.7371288 :EIG00021: -3.7371276 -3.7371270 -3.7371206 -3.7371200 -3.7371035 :EIG00026: -3.7371002 -3.7370997 -3.7370936 -3.7369702 -3.7369624 :EIG00031: -3.7369619 -3.7369545 -1.6743806 -1.6743732 -1.6743696 :EIG00036: -1.6742397 -1.6740455 -1.6740345 -1.6740170 -1.6740095 :EIG00041: -1.6740085 -1.6740040 -1.6739961 -1.6739886 -1.6739699 :EIG00046: -1.6739010 -1.6738701 -1.6738631 -1.6738326 -1.6738243 :EIG00051: -1.6737990 -1.6737932 -1.6737922 -1.6737724 -1.6737607 :EIG00056: -1.6737539 -1.6737438 -1.6737360 -1.6737332 -1.6737190 :EIG00061: -1.6733994 -1.6733975 -1.6733904 -1.6733851 -1.6733831 :EIG00066: -1.6733819 -1.6733783 -1.6733725 -1.6733624 -1.6733172 :EIG00071: -1.6733131 -1.6733002 -1.6732340 -1.6732274 -1.6732212 :EIG00076: -1.6731481 -1.6731331 -1.6731309 -1.6731257 -1.6731145 :EIG00081: -1.6731086 -1.6731076 -1.6731009 -1.6730942 -1.6730676 :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 :EIG00116: -1.6727467 -1.6727425 -1.6727233 -1.6727200 -1.6727136 :EIG00121: -1.6726872 -1.6726776 -1.6726660 -1.6726412 -1.6726329 :EIG00126: -1.6725912 -1.6725881 -1.6725792 -1.0635806 -1.0565635 :EIG00131: -1.0565018 -1.0564472 -1.0511820 -1.0511205 -1.0510659 :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402997 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 :EIG00166: -0.2512532 -0.2512514 -0.2491956 -0.2491308 -0.2490702 :EIG00171: -0.2484860 -0.2484595 -0.2484319 -0.2484316 -0.2483985 :EIG00176: -0.2483813 -0.2405988 -0.2405978 -0.2405547 -0.2405542 :EIG00181: -0.2405129 -0.2405111 -0.2379178 -0.2378773 -0.2378355 :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 :EIG00216: -0.1791604 -0.1791588 -0.1791581 -0.1749126 -0.1749109 :EIG00221: -0.1749100 -0.1717399 -0.1717365 -0.1717342 -0.1693697 :EIG00226: -0.1693423 -0.1693084 -0.1678528 -0.1678124 -0.1677766 :EIG00231: -0.1667643 -0.1667291 -0.1667026 -0.1664285 -0.1654838 :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 :EIG00266: 0.4179082 0.4179116 0.4186866 0.4187180 0.4187524 :EIG00271: 0.4272771 0.4272792 0.4273036 0.4526028 0.4526046 :EIG00276: 0.4526417 0.4526478 0.4526844 0.4526864 0.4770483 :EIG00281: 0.4770528 0.4770583 0.4775506 0.4775892 0.4776353 :EIG00286: 0.4836159 0.4836486 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 :EIG00316: 0.5849018 0.5849164 0.5849438 0.5849461 0.5849743 :EIG00321: 0.5849981 0.5938325 0.5938382 0.5938643 0.5958089 :EIG00326: 0.5958143 0.5958540 0.5958544 0.5958929 0.5959008 :EIG00331: 0.6022437 0.6022747 0.6023058 0.6045027 0.6123168 :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 :EIG00366: 0.7269871 0.7269893 0.7270087 0.7270237 0.7292439 :EIG00371: 0.7292655 0.7292842 0.7378906 0.7379002 0.7379051 :EIG00376: 0.7379078 0.7379223 0.7379350 0.7613310 0.7613670 :EIG00381: 0.7614044 0.7764138 0.7764394 0.7764605 0.7941798 :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 :EIG00416: 0.9049902 0.9231260 0.9231278 0.9272131 0.9272155 :EIG00421: 0.9272217 0.9273824 0.9274308 0.9274726 0.9396391 :EIG00426: 0.9396411 0.9396593 0.9530239 0.9530671 0.9531089 :EIG00431: 0.9582314 1.0124909 1.0199003 1.0199184 1.0199444 :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 :EIG00466: 1.0701427 1.0701616 1.0701632 1.0804085 1.0804794 :EIG00471: 1.0805502 1.0931044 1.0931051 1.0931090 1.0951299 :EIG00476: 1.0999095 1.0999099 1.0999154 1.1062934 1.1063036 :EIG00481: 1.1063063 1.1287329 1.1287515 1.1287735 1.1318693 :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 :EIG00516: 1.2182468 1.2182593 1.2186006 1.2186064 1.2186215 :EIG00521: 1.2397469 1.2397817 1.2398169 1.2454199 1.2454480 :EIG00526: 1.2454765 1.2484359 1.2484554 1.2484791 1.2614964 :EIG00531: 1.2615132 1.2615558 1.2615568 1.2615984 1.2616092 :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 :EIG00566: 1.3436292 1.3436372 1.3513819 1.3514191 1.3514524 :EIG00571: 1.3559586 1.3559947 1.3560307 1.3747957 1.3748206 :EIG00576: 1.3748485 1.4031716 1.4031734 1.4032011 1.4032027 :EIG00581: 1.4032333 1.4032407 1.4034071 1.4034490 1.4035040 :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 :EIG00601: 1.4580257 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757218 :EIG00616: 1.4963965 1.4964049 1.4964074 1.5147612 1.5147846 :EIG00621: 1.5148030 1.5179134 1.5179424 1.5179583 1.5184269 :EIG00626: 1.5184432 1.5184636 1.5365822 1.5365900 1.5366198 :EIG00631: 1.5366364 1.5366838 1.5366926 1.5596936 1.5597122 :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 :EIG00666: 1.6484347 1.6484774 1.6502113 1.6502127 1.6502242 :EIG00671: 1.6703476 1.6703543 1.6703651 1.6726273 1.6726784 :EIG00676: 1.6726953 1.6727027 1.6727197 1.6727779 1.6894655 :EIG00681: 1.6998906 1.6998943 1.7093196 1.7093322 1.7093780 :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 :EIG00716: 1.8154863 1.8154958 1.8155124 1.8161128 1.8161468 :EIG00721: 1.8161886 1.8229827 1.8230026 1.8230297 1.8245446 :EIG00726: 1.8246525 1.8247596 1.8287671 1.8287718 1.8288010 :EIG00731: 1.8288097 1.8288305 1.8288503 1.8385692 1.8385719 :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230431 1.9230714 1.9231036 :EIG00766: 1.9244170 1.9244186 1.9244220 1.9323708 1.9323902 :EIG00771: 1.9324130 1.9341803 1.9341851 1.9355263 1.9356020 :EIG00776: 1.9356147 1.9356225 1.9356305 1.9357200 1.9548835 :EIG00781: 1.9549046 1.9549533 1.9549557 1.9550010 1.9550254 :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 :EIG00816: 2.0735493 2.0735745 2.0778408 2.0778486 2.0778597 :EIG00821: 2.0797753 2.0798267 2.0798728 2.0812144 2.0812617 :EIG00826: 2.0812945 2.0910762 2.0910822 2.0911269 2.0911414 :EIG00831: 2.0911833 2.0912021 2.1074488 2.1074598 2.1074773 :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 :EIG00866: 2.1817644 2.1817747 2.1919968 2.1920114 2.1920298 :EIG00871: 2.1920317 2.1920500 2.1920573 2.2029723 2.2030009 :EIG00876: 2.2030306 2.2053789 2.2054343 2.2054979 2.2203301 :EIG00881: 2.2203385 2.2203470 2.2335067 2.2335093 2.2335094 :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 :EIG00916: 2.3001213 2.3001697 2.3001763 2.3001787 2.3001835 :EIG00921: 2.3002462 2.3094677 2.3094838 2.3094953 2.3274053 :EIG00926: 2.3274839 2.3275671 2.3439165 2.3440046 2.3440964 :EIG00931: 2.3707936 2.3707965 2.3708009 2.3756475 2.3756827 :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 :EIG00966: 2.4238314 2.4312263 2.4313088 2.4313306 2.4313415 :EIG00971: 2.4313547 2.4314536 2.4375781 2.4376676 2.4376819 :EIG00976: 2.4376856 2.4376918 2.4377909 2.4383075 2.4383434 :EIG00981: 2.4384012 2.4694100 2.4694369 2.4695006 2.4695023 :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154549 -0.154549 2.00000000 :BAN00247: 247 -0.154518 -0.154518 2.00000000 :BAN00248: 248 -0.154489 -0.154489 2.00000000 :BAN00249: 249 -0.153860 -0.153860 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153734 -0.153734 2.00000000 :BAN00252: 252 -0.151691 -0.151691 2.00000000 :BAN00253: 253 -0.151659 -0.151659 2.00000000 :BAN00254: 254 -0.151631 -0.151631 2.00000000 :BAN00255: 255 -0.143224 -0.143224 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263336 0.263336 0.00000000 :BAN00258: 258 0.335861 0.335861 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335930 0.335930 0.00000000 :BAN00261: 261 0.381422 0.381422 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ003: -0.00009 -0.00011 0.00020 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ004: -0.00010 -0.00010 0.00019 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 :POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 :POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: 0.00018 -0.00012 -0.00017 -0.00002 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: 0.00018 0.00002 -0.00016 -0.00002 2.500 :POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ009: 0.00125 0.00021 -0.00102 -0.00023 2.500 :POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00142 0.00021 0.00080 0.00062 2.500 :POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00015 0.00000 -0.00036 0.00051 2.500 :POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00004 0.00000 0.00015 -0.00011 2.500 :POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00250 0.00073 0.00360 -0.00110 2.500 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ014: 0.00096 0.00073 -0.00281 0.00185 2.500 :POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 :POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 :POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ017: 0.00022 0.00072 -0.00094 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ018: -0.00045 -0.00084 0.00129 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 :POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00050 -0.00006 0.00008 -0.00058 2.500 :POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00062 -0.01369 0.00008 -0.00070 2.500 :POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00058 0.00370 0.00011 -0.00069 2.500 :POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00051 0.00013 0.00008 -0.00058 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.209967649 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.064 0.000 0.000 -1.064 :1S 001: 1S -75.535214298 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.416 0.000 0.000 -0.416 :1S 002: 1S -75.535216303 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.001 0.000 0.000 0.001 :1S 003: 1S -75.535215374 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.008 0.000 0.000 -0.008 :1S 004: 1S -75.535215698 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.016 0.000 0.000 0.016 :1S 005: 1S -75.535216116 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.013 0.000 0.000 -0.013 :1S 006: 1S -75.535216422 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.048 -0.048 0.000 0.000 :1S 007: 1S -75.535215809 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.040 0.040 0.000 0.000 :1S 008: 1S -75.535216218 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.196 -0.194 -0.025 0.000 :1S 009: 1S -75.535335568 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.195 0.193 -0.025 0.000 :1S 010: 1S -75.534998599 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.005 0.003 -0.004 0.000 :1S 011: 1S -75.535242998 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.004 -0.002 -0.004 0.000 :1S 012: 1S -75.535190484 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.220 0.029 0.218 0.000 :1S 013: 1S -201.646145756 Ry :2S 013: 2S -18.028715818 Ry :2PP013: 2P* -13.622335219 Ry :2P 013: 2P -13.497665140 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.213 0.030 -0.211 0.000 :1S 014: 1S -201.646008219 Ry :2S 014: 2S -18.028576565 Ry :2PP014: 2P* -13.622196144 Ry :2P 014: 2P -13.497526054 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 1.462 0.000 0.000 -1.462 :1S 015: 1S -201.646612291 Ry :2S 015: 2S -18.029213838 Ry :2PP015: 2P* -13.622829825 Ry :2P 015: 2P -13.498159945 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 1.482 0.000 0.000 -1.482 :1S 016: 1S -201.645537710 Ry :2S 016: 2S -18.028075430 Ry :2PP016: 2P* -13.621698330 Ry :2P 016: 2P -13.497028047 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.048 0.000 0.000 0.048 :1S 017: 1S -201.646096656 Ry :2S 017: 2S -18.028666230 Ry :2PP017: 2P* -13.622285682 Ry :2P 017: 2P -13.497615600 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.046 0.000 0.000 0.046 :1S 018: 1S -201.646051902 Ry :2S 018: 2S -18.028620810 Ry :2PP018: 2P* -13.622240330 Ry :2P 018: 2P -13.497570244 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.031 0.000 0.000 0.031 :1S 019: 1S -201.646099668 Ry :2S 019: 2S -18.028669217 Ry :2PP019: 2P* -13.622288671 Ry :2P 019: 2P -13.497618589 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.031 0.000 0.000 0.031 :1S 020: 1S -201.646049703 Ry :2S 020: 2S -18.028618700 Ry :2PP020: 2P* -13.622238211 Ry :2P 020: 2P -13.497568126 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.067 -0.067 -0.001 0.000 :1S 021: 1S -201.646067856 Ry :2S 021: 2S -18.028637740 Ry :2PP021: 2P* -13.622257154 Ry :2P 021: 2P -13.497587074 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.931 0.931 0.005 0.000 :1S 022: 1S -201.646066321 Ry :2S 022: 2S -18.028636152 Ry :2PP022: 2P* -13.622255571 Ry :2P 022: 2P -13.497585490 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.319 -0.319 0.002 0.000 :1S 023: 1S -201.646067332 Ry :2S 023: 2S -18.028637229 Ry :2PP023: 2P* -13.622256640 Ry :2P 023: 2P -13.497586561 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.083 0.083 -0.001 0.000 :1S 024: 1S -201.646067593 Ry :2S 024: 2S -18.028637474 Ry :2PP024: 2P* -13.622256888 Ry :2P 024: 2P -13.497586808 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044209 0.000000 823.018047 873.062256 :RTO002: 2 50.044189 0.000000 823.018049 873.062238 :RTO003: 3 50.044180 0.000000 823.018049 873.062230 :RTO004: 4 50.044185 0.000000 823.018049 873.062234 :RTO005: 5 50.044189 0.000000 823.018049 873.062238 :RTO006: 6 50.044190 0.000000 823.018049 873.062239 :RTO007: 7 50.044175 0.000000 823.018046 873.062221 :RTO008: 8 50.044179 0.000000 823.018045 873.062225 :RTO009: 9 50.045332 0.000000 823.017982 873.063313 :RTO010: 10 50.046768 0.000000 823.017898 873.064666 :RTO011: 11 50.044431 0.000000 823.018035 873.062466 :RTO012: 12 50.043952 0.000000 823.018062 873.062015 :RTO013: 13 25.473589 0.000000 3536.577558 3562.051147 :RTO014: 14 25.473581 0.000000 3536.577578 3562.051159 :RTO015: 15 25.472845 0.000000 3536.577213 3562.050058 :RTO016: 16 25.474319 0.000000 3536.577914 3562.052233 :RTO017: 17 25.473590 0.000000 3536.577564 3562.051154 :RTO018: 18 25.473581 0.000000 3536.577572 3562.051153 :RTO019: 19 25.473581 0.000000 3536.577564 3562.051145 :RTO020: 20 25.473588 0.000000 3536.577570 3562.051158 :RTO021: 21 25.473550 0.000000 3536.577561 3562.051111 :RTO022: 22 25.473550 0.000000 3536.577562 3562.051112 :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 16 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.904D-09 0.125D-08 0.158D-08 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 7.962E-08 % :CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 1.039E-08 % :INFO : Dynamic rescale 1.205E+01 1.000E-01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Singular value 5.250E+00 Weight 9.994E-01 Projections 4.316E-10 1.324E-09 :INFO : Singular value 1.665E+00 Weight 9.945E-01 Projections 3.752E-10 -2.146E-09 :INFO : Singular value 1.485E-05 Weight 1.437E-08 Projections -1.636E-09 -2.305E-13 :INFO : Singular value 2.295E-08 Weight 3.431E-14 Projections -1.832E-09 1.062E-18 :INFO : Bounds 0.168D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 4/8 RESCALE 12.05 RED 0.261 PRED 0.293 NEXT 1.000 COND 1.31E+00 :DIRP : |BROYD|= 4.758E-09 |PRATT|= 3.400E-09 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 5.596E-09 |PRATT|= 4.791E-09 ANGLE= 19.6 DEGREES :MIX : MSR1 REGULARIZATION: 1.24E-01 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.532 0.000 0.000 0.532 partial forces :FOR002: 2.ATOM 0.984 0.000 0.000 0.984 partial forces :FOR003: 3.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR004: 4.ATOM 0.022 0.000 0.000 0.022 partial forces :FOR005: 5.ATOM 0.043 0.000 0.000 -0.043 partial forces :FOR006: 6.ATOM 0.034 0.000 0.000 0.034 partial forces :FOR007: 7.ATOM 0.130 0.130 0.001 0.000 partial forces :FOR008: 8.ATOM 0.104 -0.104 -0.001 0.000 partial forces :FOR009: 9.ATOM 0.514 0.503 0.104 0.000 partial forces :FOR010: 10.ATOM 0.511 -0.500 0.105 0.000 partial forces :FOR011: 11.ATOM 0.028 -0.007 0.027 0.000 partial forces :FOR012: 12.ATOM 0.029 0.006 0.028 0.000 partial forces :FOR013: 13.ATOM 0.017 0.001 0.017 0.000 partial forces :FOR014: 14.ATOM 0.015 0.002 -0.015 0.000 partial forces :FOR015: 15.ATOM 0.404 0.000 0.000 0.404 partial forces :FOR016: 16.ATOM 0.382 0.000 0.000 0.382 partial forces :FOR017: 17.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR018: 18.ATOM 0.013 0.000 0.000 0.013 partial forces :FOR019: 19.ATOM 0.011 0.000 0.000 0.011 partial forces :FOR020: 20.ATOM 0.012 0.000 0.000 0.012 partial forces :FOR021: 21.ATOM 0.003 -0.003 -0.001 0.000 partial forces :FOR022: 22.ATOM 0.026 0.026 0.000 0.000 partial forces :FOR023: 23.ATOM 0.023 -0.023 0.001 0.000 partial forces :FOR024: 24.ATOM 0.009 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.532 0.000 0.000 partial forces :FCA002: 2.ATOM 0.984 0.000 0.000 partial forces :FCA003: 3.ATOM -0.005 0.000 0.000 partial forces :FCA004: 4.ATOM 0.022 0.000 0.000 partial forces :FCA005: 5.ATOM -0.043 0.000 0.000 partial forces :FCA006: 6.ATOM 0.034 0.000 0.000 partial forces :FCA007: 7.ATOM -0.130 -0.001 -0.001 partial forces :FCA008: 8.ATOM 0.104 0.001 0.001 partial forces :FCA009: 9.ATOM 0.104 0.000 0.503 partial forces :FCA010: 10.ATOM 0.105 0.000 -0.500 partial forces :FCA011: 11.ATOM 0.027 0.000 -0.007 partial forces :FCA012: 12.ATOM 0.028 0.000 0.006 partial forces :FCA013: 13.ATOM -0.001 -0.012 -0.012 partial forces :FCA014: 14.ATOM -0.002 0.011 0.011 partial forces :FCA015: 15.ATOM 0.404 0.000 0.000 partial forces :FCA016: 16.ATOM 0.382 0.000 0.000 partial forces :FCA017: 17.ATOM 0.014 0.000 0.000 partial forces :FCA018: 18.ATOM 0.013 0.000 0.000 partial forces :FCA019: 19.ATOM 0.011 0.000 0.000 partial forces :FCA020: 20.ATOM 0.012 0.000 0.000 partial forces :FCA021: 21.ATOM -0.003 -0.001 0.000 partial forces :FCA022: 22.ATOM 0.026 0.000 0.000 partial forces :FCA023: 23.ATOM -0.023 0.001 0.000 partial forces :FCA024: 24.ATOM 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.532000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.984000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.005000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.022000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM -0.043000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.034000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.130000000 -0.000707107 -0.000707107 partial forces :FGL008: 8.ATOM 0.104000000 0.000707107 0.000707107 partial forces :FGL009: 9.ATOM 0.104000000 0.000000000 0.503000000 partial forces :FGL010: 10.ATOM 0.105000000 0.000000000 -0.500000000 partial forces :FGL011: 11.ATOM 0.027000000 0.000000000 -0.007000000 partial forces :FGL012: 12.ATOM 0.028000000 0.000000000 0.006000000 partial forces :FGL013: 13.ATOM -0.001000000 -0.012020815 -0.012020815 partial forces :FGL014: 14.ATOM -0.002000000 0.010606602 0.010606602 partial forces :FGL015: 15.ATOM 0.404000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.382000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.013000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM 0.011000000 0.000000000 0.000000000 partial forces :FGL020: 20.ATOM 0.012000000 0.000000000 0.000000000 partial forces :FGL021: 21.ATOM -0.003000000 -0.001000000 0.000000000 partial forces :FGL022: 22.ATOM 0.026000000 0.000000000 0.000000000 partial forces :FGL023: 23.ATOM -0.023000000 0.001000000 0.000000000 partial forces :FGL024: 24.ATOM 0.009000000 -0.001000000 0.000000000 partial forces --------- :ITE033: 33. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00022 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16083E+00 :EFG003: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00011 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.07104 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.01304 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.00000 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.00000 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00018 0.00000 V22M TOT/SRF= -0.00016 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 -0.00016 0.00000 0.00025 0.00000 0.00000 -0.00016 -0.00016 0.00000 0.00000 -0.00023 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 0.3911 0.0000 -0.3911 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 21.4 :ETA007: ASYMM. ETA = 0.83082 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00017 0.00000 V22M TOT/SRF= 0.00003 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00018 0.00003 0.00000 0.00018 0.00000 0.00000 0.00003 -0.00016 0.00000 0.00000 -0.00017 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0965 0.0000 0.0965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 5.5 :ETA008: ASYMM. ETA = 0.79090 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16067E+00 :EFG009: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00027 -0.00007 V22 TOT/SRF= 0.00127 0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00143 0.00029 0.00000 0.00146 0.00000 0.00000 0.00029 -0.00112 0.00000 0.00000 -0.00115 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 -0.00031 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1132 0.0000 0.1132 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 6.5 :ETA009: ASYMM. ETA = 0.57416 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16098E+00 :EFG010: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00061 0.00007 V22 TOT/SRF= -0.00124 -0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00029 0.00000 -0.00163 0.00000 0.00000 0.00029 0.00089 0.00000 0.00000 0.00093 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 0.00070 MAIN DIRECTIONS OF THE EFG 1.0000 0.1147 0.0000 -0.1147 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 6.5 :ETA010: ASYMM. ETA = 0.13573 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16079E+00 :EFG011: EFG = 0.00054 *10**21 V / m**2 V20 TOT/SRF= 0.00047 0.00003 V22 TOT/SRF= 0.00012 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00000 0.00054 0.00000 0.00000 0.00054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0012 0.0000 -0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 0.1 :ETA011: ASYMM. ETA = 0.44146 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16086E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00012 -0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 -0.00014 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 0.1 :ETA012: ASYMM. ETA = 0.62687 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24795E+00 :EFG013: EFG = 0.00374 *10**21 V / m**2 V20 TOT/SRF= -0.00098 -0.00002 V22 TOT/SRF= -0.00309 -0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00253 0.00075 0.00000 -0.00262 0.00000 0.00000 0.00075 0.00365 0.00000 0.00000 0.00374 0.00000 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 MAIN DIRECTIONS OF THE EFG 1.0000 0.1190 0.0000 -0.1190 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 6.8 :ETA013: ASYMM. ETA = 0.39730 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24810E+00 :EFG014: EFG = -0.00301 *10**21 V / m**2 V20 TOT/SRF= 0.00162 0.00002 V22 TOT/SRF= 0.00193 0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00100 0.00075 0.00000 0.00113 0.00000 0.00000 0.00075 -0.00287 0.00000 0.00000 -0.00301 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 0.00188 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1864 0.0000 0.1864 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 10.6 :ETA014: ASYMM. ETA = 0.24617 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24722E+00 :EFG015: EFG = -0.00229 *10**21 V / m**2 V20 TOT/SRF= -0.00199 0.00102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 -0.00229 0.00000 0.00000 -0.00229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.00000 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24883E+00 :EFG016: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00150 -0.00100 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 0.00173 0.00000 0.00000 0.00173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.00000 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24800E+00 :EFG017: EFG = -0.00096 *10**21 V / m**2 V20 TOT/SRF= -0.00083 -0.00002 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.53025 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24805E+00 :EFG018: EFG = 0.00131 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00002 V22 TOT/SRF= 0.00020 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00045 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 0.00131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.30538 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24800E+00 :EFG019: EFG = -0.00060 *10**21 V / m**2 V20 TOT/SRF= -0.00052 -0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.00000 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24805E+00 :EFG020: EFG = 0.00100 *10**21 V / m**2 V20 TOT/SRF= 0.00087 0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 0.00100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.0 :ETA020: ASYMM. ETA = 0.00000 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24803E+00 :EFG021: EFG = -0.00057 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00049 -0.00006 0.00000 0.00050 0.00000 0.00000 -0.00006 0.00008 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00057 0.00000 0.00000 -0.00057 MAIN DIRECTIONS OF THE EFG 1.0000 0.1516 0.0000 -0.1516 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 8.6 :ETA021: ASYMM. ETA = 0.75846 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24803E+00 :EFG022: EFG = 0.01451 *10**21 V / m**2 V20 TOT/SRF= -0.00060 0.00001 V22 TOT/SRF= 0.00028 0.00000 V22M TOT/SRF= -0.01416 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00062 -0.01416 0.00000 0.01451 0.00000 0.00000 -0.01416 0.00007 0.00000 0.00000 -0.01382 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 -0.00069 MAIN DIRECTIONS OF THE EFG 1.0000 0.9807 0.0000 -0.9807 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 44.4 :ETA022: ASYMM. ETA = 0.90490 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24803E+00 :EFG023: EFG = 0.00412 *10**21 V / m**2 V20 TOT/SRF= -0.00059 0.00000 V22 TOT/SRF= 0.00023 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00057 0.00377 0.00000 0.00412 0.00000 0.00000 0.00377 0.00011 0.00000 0.00000 -0.00344 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9397 0.0000 0.9397 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 43.2 :ETA023: ASYMM. ETA = 0.66988 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24803E+00 :EFG024: EFG = -0.00058 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00050 0.00014 0.00000 0.00054 0.00000 0.00000 0.00014 0.00007 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00058 0.00000 0.00000 -0.00058 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2898 0.0000 0.2898 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 16.2 :ETA024: ASYMM. ETA = 0.87744 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.596 0.000 0.000 1.596 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.400 0.000 0.000 1.400 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.006 0.000 0.000 -0.006 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.030 0.000 0.000 0.030 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.059 0.000 0.000 -0.059 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.047 0.000 0.000 0.047 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.178 0.178 0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.144 -0.144 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.708 0.697 0.129 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.705 -0.693 0.130 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.033 -0.010 0.031 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.032 0.008 0.032 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.202 -0.028 -0.201 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.199 -0.028 0.196 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 1.866 0.000 0.000 1.866 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 1.864 0.000 0.000 1.864 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.034 0.000 0.000 -0.034 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.033 0.000 0.000 -0.033 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.020 0.000 0.000 -0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.019 0.000 0.000 -0.019 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.064 0.064 0.000 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.905 -0.905 -0.005 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.296 0.296 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.074 -0.074 0.000 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986305E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986305E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210608E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210608E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279318E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279318E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153629E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153629E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212648E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212648E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212581E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212581E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212520E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212520E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212886E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212886E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212887E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212887E-04 :DEN : DENSITY INTEGRAL = -17782.20132251 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372750 -3.7372667 -3.7371833 :EIG00006: -3.7371679 -3.7371671 -3.7371569 -3.7371560 -3.7371441 :EIG00011: -3.7371429 -3.7371425 -3.7371379 -3.7371372 -3.7371369 :EIG00016: -3.7371353 -3.7371313 -3.7371306 -3.7371294 -3.7371288 :EIG00021: -3.7371276 -3.7371270 -3.7371206 -3.7371200 -3.7371035 :EIG00026: -3.7371002 -3.7370997 -3.7370936 -3.7369702 -3.7369624 :EIG00031: -3.7369619 -3.7369545 -1.6743806 -1.6743732 -1.6743696 :EIG00036: -1.6742397 -1.6740455 -1.6740345 -1.6740170 -1.6740095 :EIG00041: -1.6740085 -1.6740040 -1.6739961 -1.6739886 -1.6739699 :EIG00046: -1.6739010 -1.6738701 -1.6738631 -1.6738326 -1.6738243 :EIG00051: -1.6737990 -1.6737932 -1.6737922 -1.6737724 -1.6737607 :EIG00056: -1.6737539 -1.6737438 -1.6737360 -1.6737332 -1.6737190 :EIG00061: -1.6733994 -1.6733975 -1.6733904 -1.6733851 -1.6733831 :EIG00066: -1.6733819 -1.6733783 -1.6733725 -1.6733624 -1.6733172 :EIG00071: -1.6733131 -1.6733002 -1.6732340 -1.6732274 -1.6732212 :EIG00076: -1.6731481 -1.6731331 -1.6731309 -1.6731257 -1.6731145 :EIG00081: -1.6731086 -1.6731076 -1.6731009 -1.6730942 -1.6730676 :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 :EIG00116: -1.6727467 -1.6727425 -1.6727233 -1.6727200 -1.6727136 :EIG00121: -1.6726872 -1.6726776 -1.6726660 -1.6726412 -1.6726329 :EIG00126: -1.6725912 -1.6725881 -1.6725792 -1.0635806 -1.0565635 :EIG00131: -1.0565018 -1.0564472 -1.0511820 -1.0511205 -1.0510659 :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402997 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 :EIG00166: -0.2512532 -0.2512514 -0.2491956 -0.2491308 -0.2490702 :EIG00171: -0.2484860 -0.2484595 -0.2484319 -0.2484316 -0.2483985 :EIG00176: -0.2483813 -0.2405988 -0.2405978 -0.2405547 -0.2405542 :EIG00181: -0.2405129 -0.2405111 -0.2379178 -0.2378773 -0.2378355 :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 :EIG00216: -0.1791604 -0.1791588 -0.1791581 -0.1749126 -0.1749109 :EIG00221: -0.1749100 -0.1717399 -0.1717365 -0.1717342 -0.1693697 :EIG00226: -0.1693423 -0.1693084 -0.1678528 -0.1678124 -0.1677766 :EIG00231: -0.1667643 -0.1667291 -0.1667026 -0.1664285 -0.1654838 :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 :EIG00266: 0.4179082 0.4179116 0.4186866 0.4187180 0.4187524 :EIG00271: 0.4272771 0.4272792 0.4273036 0.4526028 0.4526046 :EIG00276: 0.4526417 0.4526478 0.4526844 0.4526864 0.4770483 :EIG00281: 0.4770528 0.4770583 0.4775506 0.4775892 0.4776353 :EIG00286: 0.4836159 0.4836486 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 :EIG00316: 0.5849018 0.5849164 0.5849438 0.5849461 0.5849743 :EIG00321: 0.5849981 0.5938325 0.5938382 0.5938643 0.5958089 :EIG00326: 0.5958143 0.5958540 0.5958544 0.5958929 0.5959008 :EIG00331: 0.6022437 0.6022747 0.6023058 0.6045027 0.6123168 :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 :EIG00366: 0.7269871 0.7269893 0.7270087 0.7270237 0.7292439 :EIG00371: 0.7292655 0.7292842 0.7378906 0.7379002 0.7379051 :EIG00376: 0.7379078 0.7379223 0.7379350 0.7613310 0.7613670 :EIG00381: 0.7614044 0.7764138 0.7764394 0.7764605 0.7941798 :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 :EIG00416: 0.9049902 0.9231260 0.9231278 0.9272131 0.9272155 :EIG00421: 0.9272217 0.9273824 0.9274308 0.9274726 0.9396391 :EIG00426: 0.9396411 0.9396593 0.9530239 0.9530671 0.9531089 :EIG00431: 0.9582314 1.0124909 1.0199003 1.0199184 1.0199444 :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 :EIG00466: 1.0701427 1.0701616 1.0701632 1.0804085 1.0804794 :EIG00471: 1.0805502 1.0931044 1.0931051 1.0931090 1.0951299 :EIG00476: 1.0999095 1.0999099 1.0999154 1.1062934 1.1063036 :EIG00481: 1.1063063 1.1287329 1.1287515 1.1287735 1.1318693 :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 :EIG00516: 1.2182468 1.2182593 1.2186006 1.2186064 1.2186215 :EIG00521: 1.2397469 1.2397817 1.2398169 1.2454199 1.2454480 :EIG00526: 1.2454765 1.2484359 1.2484554 1.2484791 1.2614964 :EIG00531: 1.2615132 1.2615558 1.2615568 1.2615984 1.2616092 :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 :EIG00566: 1.3436292 1.3436372 1.3513819 1.3514191 1.3514524 :EIG00571: 1.3559586 1.3559947 1.3560307 1.3747957 1.3748206 :EIG00576: 1.3748485 1.4031716 1.4031734 1.4032011 1.4032027 :EIG00581: 1.4032333 1.4032407 1.4034071 1.4034490 1.4035040 :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 :EIG00601: 1.4580257 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757218 :EIG00616: 1.4963965 1.4964049 1.4964074 1.5147612 1.5147846 :EIG00621: 1.5148030 1.5179134 1.5179424 1.5179583 1.5184269 :EIG00626: 1.5184432 1.5184636 1.5365822 1.5365900 1.5366198 :EIG00631: 1.5366364 1.5366838 1.5366926 1.5596936 1.5597122 :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 :EIG00666: 1.6484347 1.6484774 1.6502113 1.6502127 1.6502242 :EIG00671: 1.6703476 1.6703543 1.6703651 1.6726273 1.6726784 :EIG00676: 1.6726953 1.6727027 1.6727197 1.6727779 1.6894655 :EIG00681: 1.6998906 1.6998943 1.7093196 1.7093322 1.7093780 :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 :EIG00716: 1.8154863 1.8154958 1.8155124 1.8161128 1.8161468 :EIG00721: 1.8161886 1.8229827 1.8230026 1.8230297 1.8245446 :EIG00726: 1.8246525 1.8247596 1.8287671 1.8287718 1.8288010 :EIG00731: 1.8288097 1.8288305 1.8288503 1.8385692 1.8385719 :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230431 1.9230714 1.9231036 :EIG00766: 1.9244170 1.9244186 1.9244220 1.9323708 1.9323902 :EIG00771: 1.9324130 1.9341803 1.9341851 1.9355263 1.9356020 :EIG00776: 1.9356147 1.9356225 1.9356305 1.9357200 1.9548835 :EIG00781: 1.9549046 1.9549533 1.9549557 1.9550010 1.9550254 :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 :EIG00816: 2.0735493 2.0735745 2.0778408 2.0778486 2.0778597 :EIG00821: 2.0797753 2.0798267 2.0798728 2.0812144 2.0812617 :EIG00826: 2.0812945 2.0910762 2.0910822 2.0911269 2.0911414 :EIG00831: 2.0911833 2.0912021 2.1074488 2.1074598 2.1074773 :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 :EIG00866: 2.1817644 2.1817747 2.1919968 2.1920114 2.1920298 :EIG00871: 2.1920317 2.1920500 2.1920573 2.2029723 2.2030009 :EIG00876: 2.2030306 2.2053789 2.2054343 2.2054979 2.2203301 :EIG00881: 2.2203385 2.2203470 2.2335067 2.2335093 2.2335094 :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 :EIG00916: 2.3001213 2.3001697 2.3001763 2.3001787 2.3001835 :EIG00921: 2.3002462 2.3094677 2.3094838 2.3094953 2.3274053 :EIG00926: 2.3274839 2.3275671 2.3439165 2.3440046 2.3440964 :EIG00931: 2.3707936 2.3707965 2.3708009 2.3756475 2.3756827 :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 :EIG00966: 2.4238314 2.4312263 2.4313088 2.4313306 2.4313415 :EIG00971: 2.4313547 2.4314536 2.4375781 2.4376676 2.4376819 :EIG00976: 2.4376856 2.4376918 2.4377909 2.4383075 2.4383434 :EIG00981: 2.4384012 2.4694100 2.4694369 2.4695006 2.4695023 :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154549 -0.154549 2.00000000 :BAN00247: 247 -0.154518 -0.154518 2.00000000 :BAN00248: 248 -0.154489 -0.154489 2.00000000 :BAN00249: 249 -0.153860 -0.153860 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153734 -0.153734 2.00000000 :BAN00252: 252 -0.151691 -0.151691 2.00000000 :BAN00253: 253 -0.151659 -0.151659 2.00000000 :BAN00254: 254 -0.151631 -0.151631 2.00000000 :BAN00255: 255 -0.143224 -0.143224 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263336 0.263336 0.00000000 :BAN00258: 258 0.335861 0.335861 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335930 0.335930 0.00000000 :BAN00261: 261 0.381422 0.381422 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ003: -0.00009 -0.00011 0.00020 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ004: -0.00010 -0.00010 0.00019 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 :POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 :POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: 0.00018 -0.00012 -0.00017 -0.00002 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: 0.00018 0.00002 -0.00016 -0.00002 2.500 :POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ009: 0.00125 0.00021 -0.00102 -0.00023 2.500 :POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00142 0.00021 0.00080 0.00062 2.500 :POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00015 0.00000 -0.00036 0.00051 2.500 :POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00004 0.00000 0.00015 -0.00011 2.500 :POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00250 0.00073 0.00360 -0.00110 2.500 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ014: 0.00096 0.00073 -0.00281 0.00185 2.500 :POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 :POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 :POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ017: 0.00022 0.00072 -0.00094 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ018: -0.00045 -0.00084 0.00129 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 :POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00050 -0.00006 0.00008 -0.00058 2.500 :POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00062 -0.01369 0.00008 -0.00070 2.500 :POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00058 0.00370 0.00011 -0.00069 2.500 :POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00051 0.00013 0.00008 -0.00058 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.209967630 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.064 0.000 0.000 -1.064 :1S 001: 1S -75.535214298 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.416 0.000 0.000 -0.416 :1S 002: 1S -75.535216303 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.001 0.000 0.000 0.001 :1S 003: 1S -75.535215374 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.008 0.000 0.000 -0.008 :1S 004: 1S -75.535215698 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.016 0.000 0.000 0.016 :1S 005: 1S -75.535216115 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.013 0.000 0.000 -0.013 :1S 006: 1S -75.535216421 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.048 -0.048 0.000 0.000 :1S 007: 1S -75.535215809 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.040 0.040 0.000 0.000 :1S 008: 1S -75.535216218 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.196 -0.194 -0.025 0.000 :1S 009: 1S -75.535335568 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.195 0.193 -0.025 0.000 :1S 010: 1S -75.534998599 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.005 0.003 -0.004 0.000 :1S 011: 1S -75.535242998 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.004 -0.002 -0.004 0.000 :1S 012: 1S -75.535190484 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.220 0.029 0.218 0.000 :1S 013: 1S -201.646145755 Ry :2S 013: 2S -18.028715818 Ry :2PP013: 2P* -13.622335219 Ry :2P 013: 2P -13.497665140 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.213 0.030 -0.211 0.000 :1S 014: 1S -201.646008219 Ry :2S 014: 2S -18.028576565 Ry :2PP014: 2P* -13.622196143 Ry :2P 014: 2P -13.497526054 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 1.462 0.000 0.000 -1.462 :1S 015: 1S -201.646612291 Ry :2S 015: 2S -18.029213838 Ry :2PP015: 2P* -13.622829825 Ry :2P 015: 2P -13.498159945 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 1.482 0.000 0.000 -1.482 :1S 016: 1S -201.645537709 Ry :2S 016: 2S -18.028075430 Ry :2PP016: 2P* -13.621698330 Ry :2P 016: 2P -13.497028047 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.048 0.000 0.000 0.048 :1S 017: 1S -201.646096655 Ry :2S 017: 2S -18.028666230 Ry :2PP017: 2P* -13.622285682 Ry :2P 017: 2P -13.497615600 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.046 0.000 0.000 0.046 :1S 018: 1S -201.646051902 Ry :2S 018: 2S -18.028620810 Ry :2PP018: 2P* -13.622240330 Ry :2P 018: 2P -13.497570244 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.031 0.000 0.000 0.031 :1S 019: 1S -201.646099668 Ry :2S 019: 2S -18.028669217 Ry :2PP019: 2P* -13.622288670 Ry :2P 019: 2P -13.497618589 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.031 0.000 0.000 0.031 :1S 020: 1S -201.646049703 Ry :2S 020: 2S -18.028618700 Ry :2PP020: 2P* -13.622238211 Ry :2P 020: 2P -13.497568126 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.067 -0.067 -0.001 0.000 :1S 021: 1S -201.646067856 Ry :2S 021: 2S -18.028637740 Ry :2PP021: 2P* -13.622257154 Ry :2P 021: 2P -13.497587074 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.931 0.931 0.005 0.000 :1S 022: 1S -201.646066321 Ry :2S 022: 2S -18.028636151 Ry :2PP022: 2P* -13.622255570 Ry :2P 022: 2P -13.497585490 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.319 -0.319 0.002 0.000 :1S 023: 1S -201.646067331 Ry :2S 023: 2S -18.028637229 Ry :2PP023: 2P* -13.622256640 Ry :2P 023: 2P -13.497586561 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.083 0.083 -0.001 0.000 :1S 024: 1S -201.646067592 Ry :2S 024: 2S -18.028637474 Ry :2PP024: 2P* -13.622256887 Ry :2P 024: 2P -13.497586808 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044209 0.000000 823.018047 873.062256 :RTO002: 2 50.044189 0.000000 823.018049 873.062238 :RTO003: 3 50.044180 0.000000 823.018049 873.062230 :RTO004: 4 50.044185 0.000000 823.018049 873.062234 :RTO005: 5 50.044189 0.000000 823.018049 873.062238 :RTO006: 6 50.044190 0.000000 823.018049 873.062239 :RTO007: 7 50.044175 0.000000 823.018046 873.062221 :RTO008: 8 50.044179 0.000000 823.018045 873.062225 :RTO009: 9 50.045332 0.000000 823.017982 873.063313 :RTO010: 10 50.046768 0.000000 823.017898 873.064666 :RTO011: 11 50.044431 0.000000 823.018035 873.062466 :RTO012: 12 50.043952 0.000000 823.018062 873.062015 :RTO013: 13 25.473589 0.000000 3536.577558 3562.051147 :RTO014: 14 25.473581 0.000000 3536.577578 3562.051159 :RTO015: 15 25.472845 0.000000 3536.577213 3562.050058 :RTO016: 16 25.474319 0.000000 3536.577914 3562.052233 :RTO017: 17 25.473590 0.000000 3536.577564 3562.051154 :RTO018: 18 25.473581 0.000000 3536.577572 3562.051153 :RTO019: 19 25.473581 0.000000 3536.577564 3562.051145 :RTO020: 20 25.473588 0.000000 3536.577570 3562.051158 :RTO021: 21 25.473550 0.000000 3536.577561 3562.051111 :RTO022: 22 25.473550 0.000000 3536.577562 3562.051112 :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 16 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.766D-09 0.108D-08 0.134D-08 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.952E-08 % :CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 9.130E-09 % :INFO : Dynamic rescale 1.205E+01 1.000E-01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Singular value 5.356E+00 Weight 1.000E+00 Projections -6.587E-10 3.434E-09 :INFO : Singular value 1.959E+00 Weight 1.000E+00 Projections -5.400E-10 -2.892E-08 :INFO : Singular value 1.452E+00 Weight 1.000E+00 Projections 3.302E-09 -3.024E-08 :INFO : Singular value 1.747E-07 Weight 2.491E-07 Projections 3.295E-09 4.129E-12 :INFO : Singular value 2.297E-08 Weight 4.307E-09 Projections -4.172E-08 -1.362E-13 :INFO : Bounds 0.114D+00 0.200D+00 0.288D+00 0.114D+00 :DIRM : MEMORY 5/8 RESCALE 12.05 RED 0.876 PRED 1.000 NEXT 0.347 COND 1.07E+00 :DIRP : |BROYD|= 2.855E-08 |PRATT|= 3.389E-09 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 3.483E-08 |PRATT|= 4.791E-09 ANGLE= 14.3 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220065 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.532 0.000 0.000 0.532 partial forces :FOR002: 2.ATOM 0.984 0.000 0.000 0.984 partial forces :FOR003: 3.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR004: 4.ATOM 0.022 0.000 0.000 0.022 partial forces :FOR005: 5.ATOM 0.043 0.000 0.000 -0.043 partial forces :FOR006: 6.ATOM 0.034 0.000 0.000 0.034 partial forces :FOR007: 7.ATOM 0.130 0.130 0.001 0.000 partial forces :FOR008: 8.ATOM 0.104 -0.104 -0.001 0.000 partial forces :FOR009: 9.ATOM 0.514 0.503 0.104 0.000 partial forces :FOR010: 10.ATOM 0.511 -0.500 0.105 0.000 partial forces :FOR011: 11.ATOM 0.028 -0.007 0.027 0.000 partial forces :FOR012: 12.ATOM 0.029 0.006 0.028 0.000 partial forces :FOR013: 13.ATOM 0.017 0.001 0.017 0.000 partial forces :FOR014: 14.ATOM 0.015 0.002 -0.015 0.000 partial forces :FOR015: 15.ATOM 0.404 0.000 0.000 0.404 partial forces :FOR016: 16.ATOM 0.382 0.000 0.000 0.382 partial forces :FOR017: 17.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR018: 18.ATOM 0.013 0.000 0.000 0.013 partial forces :FOR019: 19.ATOM 0.011 0.000 0.000 0.011 partial forces :FOR020: 20.ATOM 0.012 0.000 0.000 0.012 partial forces :FOR021: 21.ATOM 0.003 -0.003 -0.001 0.000 partial forces :FOR022: 22.ATOM 0.026 0.026 0.000 0.000 partial forces :FOR023: 23.ATOM 0.023 -0.023 0.001 0.000 partial forces :FOR024: 24.ATOM 0.009 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.532 0.000 0.000 partial forces :FCA002: 2.ATOM 0.984 0.000 0.000 partial forces :FCA003: 3.ATOM -0.005 0.000 0.000 partial forces :FCA004: 4.ATOM 0.022 0.000 0.000 partial forces :FCA005: 5.ATOM -0.043 0.000 0.000 partial forces :FCA006: 6.ATOM 0.034 0.000 0.000 partial forces :FCA007: 7.ATOM -0.130 -0.001 -0.001 partial forces :FCA008: 8.ATOM 0.104 0.001 0.001 partial forces :FCA009: 9.ATOM 0.104 0.000 0.503 partial forces :FCA010: 10.ATOM 0.105 0.000 -0.500 partial forces :FCA011: 11.ATOM 0.027 0.000 -0.007 partial forces :FCA012: 12.ATOM 0.028 0.000 0.006 partial forces :FCA013: 13.ATOM -0.001 -0.012 -0.012 partial forces :FCA014: 14.ATOM -0.002 0.011 0.011 partial forces :FCA015: 15.ATOM 0.404 0.000 0.000 partial forces :FCA016: 16.ATOM 0.382 0.000 0.000 partial forces :FCA017: 17.ATOM 0.014 0.000 0.000 partial forces :FCA018: 18.ATOM 0.013 0.000 0.000 partial forces :FCA019: 19.ATOM 0.011 0.000 0.000 partial forces :FCA020: 20.ATOM 0.012 0.000 0.000 partial forces :FCA021: 21.ATOM -0.003 -0.001 0.000 partial forces :FCA022: 22.ATOM 0.026 0.000 0.000 partial forces :FCA023: 23.ATOM -0.023 0.001 0.000 partial forces :FCA024: 24.ATOM 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.532000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.984000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.005000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.022000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM -0.043000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.034000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.130000000 -0.000707107 -0.000707107 partial forces :FGL008: 8.ATOM 0.104000000 0.000707107 0.000707107 partial forces :FGL009: 9.ATOM 0.104000000 0.000000000 0.503000000 partial forces :FGL010: 10.ATOM 0.105000000 0.000000000 -0.500000000 partial forces :FGL011: 11.ATOM 0.027000000 0.000000000 -0.007000000 partial forces :FGL012: 12.ATOM 0.028000000 0.000000000 0.006000000 partial forces :FGL013: 13.ATOM -0.001000000 -0.012020815 -0.012020815 partial forces :FGL014: 14.ATOM -0.002000000 0.010606602 0.010606602 partial forces :FGL015: 15.ATOM 0.404000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.382000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.013000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM 0.011000000 0.000000000 0.000000000 partial forces :FGL020: 20.ATOM 0.012000000 0.000000000 0.000000000 partial forces :FGL021: 21.ATOM -0.003000000 -0.001000000 0.000000000 partial forces :FGL022: 22.ATOM 0.026000000 0.000000000 0.000000000 partial forces :FGL023: 23.ATOM -0.023000000 0.001000000 0.000000000 partial forces :FGL024: 24.ATOM 0.009000000 -0.001000000 0.000000000 partial forces --------- :ITE034: 34. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00022 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16083E+00 :EFG003: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00011 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.07104 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.01303 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.00000 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.00000 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00018 0.00000 V22M TOT/SRF= -0.00016 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 -0.00016 0.00000 0.00025 0.00000 0.00000 -0.00016 -0.00016 0.00000 0.00000 -0.00023 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 0.3911 0.0000 -0.3911 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 21.4 :ETA007: ASYMM. ETA = 0.83082 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00017 0.00000 V22M TOT/SRF= 0.00003 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00018 0.00003 0.00000 0.00018 0.00000 0.00000 0.00003 -0.00016 0.00000 0.00000 -0.00017 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0965 0.0000 0.0965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 5.5 :ETA008: ASYMM. ETA = 0.79090 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16067E+00 :EFG009: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00027 -0.00007 V22 TOT/SRF= 0.00127 0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00143 0.00029 0.00000 0.00146 0.00000 0.00000 0.00029 -0.00112 0.00000 0.00000 -0.00115 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 -0.00031 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1132 0.0000 0.1132 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 6.5 :ETA009: ASYMM. ETA = 0.57416 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16098E+00 :EFG010: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00061 0.00007 V22 TOT/SRF= -0.00124 -0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00029 0.00000 -0.00163 0.00000 0.00000 0.00029 0.00089 0.00000 0.00000 0.00093 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 0.00070 MAIN DIRECTIONS OF THE EFG 1.0000 0.1147 0.0000 -0.1147 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 6.5 :ETA010: ASYMM. ETA = 0.13573 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16079E+00 :EFG011: EFG = 0.00054 *10**21 V / m**2 V20 TOT/SRF= 0.00047 0.00003 V22 TOT/SRF= 0.00012 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00000 0.00054 0.00000 0.00000 0.00054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0012 0.0000 -0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 0.1 :ETA011: ASYMM. ETA = 0.44146 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16086E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00012 -0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 -0.00014 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 0.1 :ETA012: ASYMM. ETA = 0.62687 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24795E+00 :EFG013: EFG = 0.00374 *10**21 V / m**2 V20 TOT/SRF= -0.00098 -0.00002 V22 TOT/SRF= -0.00309 -0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00253 0.00075 0.00000 -0.00262 0.00000 0.00000 0.00075 0.00365 0.00000 0.00000 0.00374 0.00000 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 MAIN DIRECTIONS OF THE EFG 1.0000 0.1190 0.0000 -0.1190 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 6.8 :ETA013: ASYMM. ETA = 0.39730 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24810E+00 :EFG014: EFG = -0.00301 *10**21 V / m**2 V20 TOT/SRF= 0.00162 0.00002 V22 TOT/SRF= 0.00193 0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00100 0.00075 0.00000 0.00113 0.00000 0.00000 0.00075 -0.00287 0.00000 0.00000 -0.00301 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 0.00188 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1864 0.0000 0.1864 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 10.6 :ETA014: ASYMM. ETA = 0.24617 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24722E+00 :EFG015: EFG = -0.00229 *10**21 V / m**2 V20 TOT/SRF= -0.00199 0.00102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 -0.00229 0.00000 0.00000 -0.00229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.00000 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24883E+00 :EFG016: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00150 -0.00100 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 0.00173 0.00000 0.00000 0.00173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.00000 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24800E+00 :EFG017: EFG = -0.00096 *10**21 V / m**2 V20 TOT/SRF= -0.00083 -0.00002 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.53024 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24805E+00 :EFG018: EFG = 0.00131 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00002 V22 TOT/SRF= 0.00020 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00046 0.00000 0.00000 -0.00046 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 0.00131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.30537 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24800E+00 :EFG019: EFG = -0.00060 *10**21 V / m**2 V20 TOT/SRF= -0.00052 -0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.00000 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24805E+00 :EFG020: EFG = 0.00100 *10**21 V / m**2 V20 TOT/SRF= 0.00087 0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 0.00100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.0 :ETA020: ASYMM. ETA = 0.00000 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24803E+00 :EFG021: EFG = -0.00057 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00049 -0.00006 0.00000 0.00050 0.00000 0.00000 -0.00006 0.00008 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00057 0.00000 0.00000 -0.00057 MAIN DIRECTIONS OF THE EFG 1.0000 0.1516 0.0000 -0.1516 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 8.6 :ETA021: ASYMM. ETA = 0.75846 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24803E+00 :EFG022: EFG = 0.01451 *10**21 V / m**2 V20 TOT/SRF= -0.00060 0.00001 V22 TOT/SRF= 0.00028 0.00000 V22M TOT/SRF= -0.01416 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00062 -0.01416 0.00000 0.01451 0.00000 0.00000 -0.01416 0.00007 0.00000 0.00000 -0.01382 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 -0.00069 MAIN DIRECTIONS OF THE EFG 1.0000 0.9807 0.0000 -0.9807 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 44.4 :ETA022: ASYMM. ETA = 0.90490 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24803E+00 :EFG023: EFG = 0.00412 *10**21 V / m**2 V20 TOT/SRF= -0.00059 0.00000 V22 TOT/SRF= 0.00023 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00057 0.00377 0.00000 0.00412 0.00000 0.00000 0.00377 0.00011 0.00000 0.00000 -0.00344 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9397 0.0000 0.9397 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 43.2 :ETA023: ASYMM. ETA = 0.66988 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24803E+00 :EFG024: EFG = -0.00058 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00050 0.00014 0.00000 0.00054 0.00000 0.00000 0.00014 0.00007 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00058 0.00000 0.00000 -0.00058 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2898 0.0000 0.2898 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 16.2 :ETA024: ASYMM. ETA = 0.87744 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.596 0.000 0.000 1.596 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.400 0.000 0.000 1.400 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.006 0.000 0.000 -0.006 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.030 0.000 0.000 0.030 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.059 0.000 0.000 -0.059 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.047 0.000 0.000 0.047 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.178 0.178 0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.144 -0.144 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.708 0.697 0.129 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.705 -0.693 0.130 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.033 -0.010 0.031 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.032 0.008 0.032 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.202 -0.028 -0.201 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.199 -0.028 0.196 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 1.866 0.000 0.000 1.866 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 1.864 0.000 0.000 1.864 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.034 0.000 0.000 -0.034 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.033 0.000 0.000 -0.033 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.020 0.000 0.000 -0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.019 0.000 0.000 -0.019 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.064 0.064 0.000 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.905 -0.905 -0.005 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.296 0.296 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.074 -0.074 0.000 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986305E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986305E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210608E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210608E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279318E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279318E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153630E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153630E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212648E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212648E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212581E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212581E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212520E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212520E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212886E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212886E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212887E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212887E-04 :DEN : DENSITY INTEGRAL = -17782.20132320 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372750 -3.7372667 -3.7371833 :EIG00006: -3.7371679 -3.7371671 -3.7371569 -3.7371560 -3.7371441 :EIG00011: -3.7371429 -3.7371425 -3.7371379 -3.7371372 -3.7371369 :EIG00016: -3.7371353 -3.7371313 -3.7371306 -3.7371294 -3.7371288 :EIG00021: -3.7371276 -3.7371270 -3.7371206 -3.7371200 -3.7371035 :EIG00026: -3.7371002 -3.7370997 -3.7370936 -3.7369702 -3.7369624 :EIG00031: -3.7369619 -3.7369545 -1.6743806 -1.6743732 -1.6743696 :EIG00036: -1.6742397 -1.6740455 -1.6740345 -1.6740170 -1.6740095 :EIG00041: -1.6740085 -1.6740040 -1.6739961 -1.6739886 -1.6739699 :EIG00046: -1.6739010 -1.6738701 -1.6738631 -1.6738326 -1.6738243 :EIG00051: -1.6737990 -1.6737932 -1.6737922 -1.6737724 -1.6737607 :EIG00056: -1.6737539 -1.6737438 -1.6737360 -1.6737332 -1.6737190 :EIG00061: -1.6733994 -1.6733975 -1.6733904 -1.6733851 -1.6733831 :EIG00066: -1.6733819 -1.6733783 -1.6733725 -1.6733624 -1.6733172 :EIG00071: -1.6733131 -1.6733002 -1.6732340 -1.6732274 -1.6732212 :EIG00076: -1.6731481 -1.6731331 -1.6731309 -1.6731257 -1.6731145 :EIG00081: -1.6731086 -1.6731076 -1.6731009 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:EIG00316: 0.5849018 0.5849164 0.5849438 0.5849461 0.5849743 :EIG00321: 0.5849981 0.5938325 0.5938382 0.5938643 0.5958089 :EIG00326: 0.5958143 0.5958540 0.5958544 0.5958929 0.5959008 :EIG00331: 0.6022437 0.6022747 0.6023058 0.6045027 0.6123168 :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 :EIG00366: 0.7269871 0.7269893 0.7270087 0.7270237 0.7292439 :EIG00371: 0.7292655 0.7292842 0.7378906 0.7379002 0.7379051 :EIG00376: 0.7379078 0.7379223 0.7379350 0.7613310 0.7613670 :EIG00381: 0.7614044 0.7764138 0.7764394 0.7764605 0.7941798 :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 :EIG00416: 0.9049902 0.9231260 0.9231278 0.9272131 0.9272155 :EIG00421: 0.9272217 0.9273824 0.9274308 0.9274726 0.9396391 :EIG00426: 0.9396411 0.9396593 0.9530239 0.9530671 0.9531089 :EIG00431: 0.9582314 1.0124909 1.0199003 1.0199184 1.0199444 :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 :EIG00466: 1.0701427 1.0701616 1.0701632 1.0804085 1.0804794 :EIG00471: 1.0805502 1.0931044 1.0931051 1.0931090 1.0951299 :EIG00476: 1.0999095 1.0999099 1.0999154 1.1062934 1.1063036 :EIG00481: 1.1063063 1.1287329 1.1287515 1.1287735 1.1318693 :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 :EIG00516: 1.2182468 1.2182593 1.2186006 1.2186064 1.2186215 :EIG00521: 1.2397469 1.2397817 1.2398169 1.2454199 1.2454480 :EIG00526: 1.2454765 1.2484359 1.2484554 1.2484791 1.2614964 :EIG00531: 1.2615132 1.2615558 1.2615568 1.2615984 1.2616092 :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 :EIG00566: 1.3436292 1.3436372 1.3513819 1.3514191 1.3514524 :EIG00571: 1.3559586 1.3559947 1.3560307 1.3747957 1.3748206 :EIG00576: 1.3748485 1.4031716 1.4031734 1.4032011 1.4032027 :EIG00581: 1.4032333 1.4032407 1.4034071 1.4034490 1.4035040 :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 :EIG00601: 1.4580257 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757218 :EIG00616: 1.4963965 1.4964049 1.4964074 1.5147612 1.5147846 :EIG00621: 1.5148030 1.5179134 1.5179424 1.5179583 1.5184269 :EIG00626: 1.5184432 1.5184636 1.5365822 1.5365900 1.5366198 :EIG00631: 1.5366364 1.5366838 1.5366926 1.5596936 1.5597122 :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 :EIG00666: 1.6484347 1.6484774 1.6502113 1.6502127 1.6502242 :EIG00671: 1.6703476 1.6703543 1.6703651 1.6726273 1.6726784 :EIG00676: 1.6726953 1.6727027 1.6727197 1.6727779 1.6894655 :EIG00681: 1.6998906 1.6998943 1.7093196 1.7093322 1.7093780 :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 :EIG00716: 1.8154863 1.8154958 1.8155124 1.8161128 1.8161468 :EIG00721: 1.8161886 1.8229827 1.8230026 1.8230297 1.8245446 :EIG00726: 1.8246525 1.8247596 1.8287671 1.8287718 1.8288010 :EIG00731: 1.8288097 1.8288305 1.8288503 1.8385692 1.8385719 :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230431 1.9230714 1.9231036 :EIG00766: 1.9244170 1.9244186 1.9244220 1.9323708 1.9323902 :EIG00771: 1.9324130 1.9341803 1.9341851 1.9355263 1.9356020 :EIG00776: 1.9356147 1.9356225 1.9356305 1.9357200 1.9548835 :EIG00781: 1.9549046 1.9549533 1.9549557 1.9550010 1.9550254 :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 :EIG00816: 2.0735493 2.0735745 2.0778408 2.0778486 2.0778597 :EIG00821: 2.0797753 2.0798267 2.0798728 2.0812144 2.0812617 :EIG00826: 2.0812945 2.0910762 2.0910822 2.0911269 2.0911414 :EIG00831: 2.0911833 2.0912021 2.1074488 2.1074598 2.1074773 :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 :EIG00866: 2.1817644 2.1817747 2.1919968 2.1920114 2.1920298 :EIG00871: 2.1920317 2.1920500 2.1920573 2.2029723 2.2030009 :EIG00876: 2.2030306 2.2053789 2.2054343 2.2054979 2.2203301 :EIG00881: 2.2203385 2.2203470 2.2335067 2.2335093 2.2335094 :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 :EIG00916: 2.3001213 2.3001697 2.3001763 2.3001787 2.3001835 :EIG00921: 2.3002462 2.3094677 2.3094838 2.3094953 2.3274053 :EIG00926: 2.3274839 2.3275671 2.3439165 2.3440046 2.3440964 :EIG00931: 2.3707936 2.3707965 2.3708009 2.3756475 2.3756827 :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 :EIG00966: 2.4238314 2.4312263 2.4313088 2.4313306 2.4313415 :EIG00971: 2.4313547 2.4314536 2.4375781 2.4376676 2.4376819 :EIG00976: 2.4376856 2.4376918 2.4377909 2.4383075 2.4383434 :EIG00981: 2.4384012 2.4694100 2.4694369 2.4695006 2.4695023 :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154549 -0.154549 2.00000000 :BAN00247: 247 -0.154518 -0.154518 2.00000000 :BAN00248: 248 -0.154489 -0.154489 2.00000000 :BAN00249: 249 -0.153860 -0.153860 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153734 -0.153734 2.00000000 :BAN00252: 252 -0.151691 -0.151691 2.00000000 :BAN00253: 253 -0.151659 -0.151659 2.00000000 :BAN00254: 254 -0.151631 -0.151631 2.00000000 :BAN00255: 255 -0.143224 -0.143224 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263336 0.263336 0.00000000 :BAN00258: 258 0.335861 0.335861 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335930 0.335930 0.00000000 :BAN00261: 261 0.381422 0.381422 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ003: -0.00009 -0.00011 0.00020 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ004: -0.00010 -0.00010 0.00019 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 :POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 :POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: 0.00018 -0.00012 -0.00017 -0.00002 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: 0.00018 0.00002 -0.00016 -0.00002 2.500 :POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ009: 0.00125 0.00021 -0.00102 -0.00023 2.500 :POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00142 0.00021 0.00080 0.00062 2.500 :POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00015 0.00000 -0.00036 0.00051 2.500 :POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00004 0.00000 0.00015 -0.00011 2.500 :POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00250 0.00073 0.00360 -0.00110 2.500 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ014: 0.00096 0.00073 -0.00281 0.00185 2.500 :POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 :POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 :POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ017: 0.00022 0.00072 -0.00094 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ018: -0.00045 -0.00084 0.00129 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 :POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00050 -0.00006 0.00008 -0.00058 2.500 :POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00062 -0.01369 0.00008 -0.00070 2.500 :POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00058 0.00370 0.00011 -0.00069 2.500 :POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00051 0.00013 0.00008 -0.00058 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.209967520 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.064 0.000 0.000 -1.064 :1S 001: 1S -75.535214297 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.416 0.000 0.000 -0.416 :1S 002: 1S -75.535216302 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.001 0.000 0.000 0.001 :1S 003: 1S -75.535215373 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.008 0.000 0.000 -0.008 :1S 004: 1S -75.535215697 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.016 0.000 0.000 0.016 :1S 005: 1S -75.535216115 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.013 0.000 0.000 -0.013 :1S 006: 1S -75.535216420 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.048 -0.048 0.000 0.000 :1S 007: 1S -75.535215808 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.040 0.040 0.000 0.000 :1S 008: 1S -75.535216217 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.196 -0.194 -0.025 0.000 :1S 009: 1S -75.535335567 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.195 0.193 -0.025 0.000 :1S 010: 1S -75.534998598 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.005 0.003 -0.004 0.000 :1S 011: 1S -75.535242996 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.004 -0.002 -0.004 0.000 :1S 012: 1S -75.535190484 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.220 0.029 0.218 0.000 :1S 013: 1S -201.646145751 Ry :2S 013: 2S -18.028715816 Ry :2PP013: 2P* -13.622335217 Ry :2P 013: 2P -13.497665138 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.213 0.030 -0.211 0.000 :1S 014: 1S -201.646008216 Ry :2S 014: 2S -18.028576565 Ry :2PP014: 2P* -13.622196143 Ry :2P 014: 2P -13.497526053 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 1.462 0.000 0.000 -1.462 :1S 015: 1S -201.646612289 Ry :2S 015: 2S -18.029213838 Ry :2PP015: 2P* -13.622829825 Ry :2P 015: 2P -13.498159945 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 1.482 0.000 0.000 -1.482 :1S 016: 1S -201.645537706 Ry :2S 016: 2S -18.028075428 Ry :2PP016: 2P* -13.621698328 Ry :2P 016: 2P -13.497028045 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.048 0.000 0.000 0.048 :1S 017: 1S -201.646096652 Ry :2S 017: 2S -18.028666228 Ry :2PP017: 2P* -13.622285680 Ry :2P 017: 2P -13.497615598 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.046 0.000 0.000 0.046 :1S 018: 1S -201.646051899 Ry :2S 018: 2S -18.028620809 Ry :2PP018: 2P* -13.622240329 Ry :2P 018: 2P -13.497570243 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.031 0.000 0.000 0.031 :1S 019: 1S -201.646099664 Ry :2S 019: 2S -18.028669215 Ry :2PP019: 2P* -13.622288668 Ry :2P 019: 2P -13.497618586 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.031 0.000 0.000 0.031 :1S 020: 1S -201.646049701 Ry :2S 020: 2S -18.028618700 Ry :2PP020: 2P* -13.622238211 Ry :2P 020: 2P -13.497568126 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.067 -0.067 -0.001 0.000 :1S 021: 1S -201.646067853 Ry :2S 021: 2S -18.028637739 Ry :2PP021: 2P* -13.622257152 Ry :2P 021: 2P -13.497587072 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.931 0.931 0.005 0.000 :1S 022: 1S -201.646066318 Ry :2S 022: 2S -18.028636150 Ry :2PP022: 2P* -13.622255569 Ry :2P 022: 2P -13.497585489 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.319 -0.319 0.002 0.000 :1S 023: 1S -201.646067328 Ry :2S 023: 2S -18.028637227 Ry :2PP023: 2P* -13.622256639 Ry :2P 023: 2P -13.497586559 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.083 0.083 -0.001 0.000 :1S 024: 1S -201.646067589 Ry :2S 024: 2S -18.028637473 Ry :2PP024: 2P* -13.622256886 Ry :2P 024: 2P -13.497586806 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044209 0.000000 823.018046 873.062256 :RTO002: 2 50.044189 0.000000 823.018049 873.062238 :RTO003: 3 50.044180 0.000000 823.018049 873.062230 :RTO004: 4 50.044185 0.000000 823.018049 873.062234 :RTO005: 5 50.044189 0.000000 823.018049 873.062238 :RTO006: 6 50.044190 0.000000 823.018049 873.062239 :RTO007: 7 50.044175 0.000000 823.018046 873.062221 :RTO008: 8 50.044179 0.000000 823.018045 873.062225 :RTO009: 9 50.045332 0.000000 823.017982 873.063313 :RTO010: 10 50.046768 0.000000 823.017898 873.064666 :RTO011: 11 50.044431 0.000000 823.018035 873.062466 :RTO012: 12 50.043952 0.000000 823.018063 873.062015 :RTO013: 13 25.473589 0.000000 3536.577558 3562.051147 :RTO014: 14 25.473581 0.000000 3536.577578 3562.051159 :RTO015: 15 25.472845 0.000000 3536.577213 3562.050058 :RTO016: 16 25.474319 0.000000 3536.577914 3562.052233 :RTO017: 17 25.473590 0.000000 3536.577564 3562.051153 :RTO018: 18 25.473581 0.000000 3536.577572 3562.051153 :RTO019: 19 25.473581 0.000000 3536.577564 3562.051145 :RTO020: 20 25.473588 0.000000 3536.577570 3562.051159 :RTO021: 21 25.473550 0.000000 3536.577561 3562.051111 :RTO022: 22 25.473550 0.000000 3536.577562 3562.051112 :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 16 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.356D-09 0.376D-09 0.494D-09 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.714E-08 % :CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 2.660E-09 % :INFO : Dynamic rescale 1.234E+01 1.000E-01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Singular value 5.990E+00 Weight 1.000E+00 Projections 1.774E-10 5.635E-10 :INFO : Singular value 3.219E+00 Weight 1.000E+00 Projections 6.928E-10 -1.050E-09 :INFO : Singular value 1.577E+00 Weight 1.000E+00 Projections -4.448E-09 -2.925E-10 :INFO : Singular value 9.122E-05 Weight 6.361E-02 Projections 2.719E-09 -9.240E-08 :INFO : Singular value 1.464E-07 Weight 1.751E-07 Projections 6.448E-08 -1.334E-14 :INFO : Singular value 2.050E-08 Weight 3.430E-09 Projections -6.598E-08 1.823E-14 :INFO : Bounds 0.228D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 6/8 RESCALE 12.34 RED 0.269 PRED 0.347 NEXT 0.948 COND 9.98E-01 :DIRP : |BROYD|= 2.003E-09 |PRATT|= 7.909E-10 ANGLE= 32.0 DEGREES :DIRB : |BROYD|= 2.430E-09 |PRATT|= 1.207E-09 ANGLE= 35.8 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220062 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.532 0.000 0.000 0.532 partial forces :FOR002: 2.ATOM 0.984 0.000 0.000 0.984 partial forces :FOR003: 3.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR004: 4.ATOM 0.022 0.000 0.000 0.022 partial forces :FOR005: 5.ATOM 0.043 0.000 0.000 -0.043 partial forces :FOR006: 6.ATOM 0.034 0.000 0.000 0.034 partial forces :FOR007: 7.ATOM 0.130 0.130 0.001 0.000 partial forces :FOR008: 8.ATOM 0.104 -0.104 -0.001 0.000 partial forces :FOR009: 9.ATOM 0.514 0.503 0.104 0.000 partial forces :FOR010: 10.ATOM 0.511 -0.500 0.105 0.000 partial forces :FOR011: 11.ATOM 0.028 -0.007 0.027 0.000 partial forces :FOR012: 12.ATOM 0.029 0.006 0.028 0.000 partial forces :FOR013: 13.ATOM 0.017 0.001 0.017 0.000 partial forces :FOR014: 14.ATOM 0.015 0.002 -0.015 0.000 partial forces :FOR015: 15.ATOM 0.404 0.000 0.000 0.404 partial forces :FOR016: 16.ATOM 0.382 0.000 0.000 0.382 partial forces :FOR017: 17.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR018: 18.ATOM 0.013 0.000 0.000 0.013 partial forces :FOR019: 19.ATOM 0.011 0.000 0.000 0.011 partial forces :FOR020: 20.ATOM 0.012 0.000 0.000 0.012 partial forces :FOR021: 21.ATOM 0.003 -0.003 -0.001 0.000 partial forces :FOR022: 22.ATOM 0.026 0.026 0.000 0.000 partial forces :FOR023: 23.ATOM 0.023 -0.023 0.001 0.000 partial forces :FOR024: 24.ATOM 0.009 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.532 0.000 0.000 partial forces :FCA002: 2.ATOM 0.984 0.000 0.000 partial forces :FCA003: 3.ATOM -0.005 0.000 0.000 partial forces :FCA004: 4.ATOM 0.022 0.000 0.000 partial forces :FCA005: 5.ATOM -0.043 0.000 0.000 partial forces :FCA006: 6.ATOM 0.034 0.000 0.000 partial forces :FCA007: 7.ATOM -0.130 -0.001 -0.001 partial forces :FCA008: 8.ATOM 0.104 0.001 0.001 partial forces :FCA009: 9.ATOM 0.104 0.000 0.503 partial forces :FCA010: 10.ATOM 0.105 0.000 -0.500 partial forces :FCA011: 11.ATOM 0.027 0.000 -0.007 partial forces :FCA012: 12.ATOM 0.028 0.000 0.006 partial forces :FCA013: 13.ATOM -0.001 -0.012 -0.012 partial forces :FCA014: 14.ATOM -0.002 0.011 0.011 partial forces :FCA015: 15.ATOM 0.404 0.000 0.000 partial forces :FCA016: 16.ATOM 0.382 0.000 0.000 partial forces :FCA017: 17.ATOM 0.014 0.000 0.000 partial forces :FCA018: 18.ATOM 0.013 0.000 0.000 partial forces :FCA019: 19.ATOM 0.011 0.000 0.000 partial forces :FCA020: 20.ATOM 0.012 0.000 0.000 partial forces :FCA021: 21.ATOM -0.003 -0.001 0.000 partial forces :FCA022: 22.ATOM 0.026 0.000 0.000 partial forces :FCA023: 23.ATOM -0.023 0.001 0.000 partial forces :FCA024: 24.ATOM 0.009 -0.001 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.532000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.984000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.005000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.022000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM -0.043000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.034000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.130000000 -0.000707107 -0.000707107 partial forces :FGL008: 8.ATOM 0.104000000 0.000707107 0.000707107 partial forces :FGL009: 9.ATOM 0.104000000 0.000000000 0.503000000 partial forces :FGL010: 10.ATOM 0.105000000 0.000000000 -0.500000000 partial forces :FGL011: 11.ATOM 0.027000000 0.000000000 -0.007000000 partial forces :FGL012: 12.ATOM 0.028000000 0.000000000 0.006000000 partial forces :FGL013: 13.ATOM -0.001000000 -0.012020815 -0.012020815 partial forces :FGL014: 14.ATOM -0.002000000 0.010606602 0.010606602 partial forces :FGL015: 15.ATOM 0.404000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.382000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.013000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM 0.011000000 0.000000000 0.000000000 partial forces :FGL020: 20.ATOM 0.012000000 0.000000000 0.000000000 partial forces :FGL021: 21.ATOM -0.003000000 -0.001000000 0.000000000 partial forces :FGL022: 22.ATOM 0.026000000 0.000000000 0.000000000 partial forces :FGL023: 23.ATOM -0.023000000 0.001000000 0.000000000 partial forces :FGL024: 24.ATOM 0.009000000 -0.001000000 0.000000000 partial forces --------- :ITE035: 35. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16082E+00 :EFG001: EFG = -0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00022 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16082E+00 :EFG002: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16083E+00 :EFG003: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00001 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00011 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.07104 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16082E+00 :EFG004: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.01303 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16082E+00 :EFG005: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.00000 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16082E+00 :EFG006: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.00000 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16082E+00 :EFG007: EFG = 0.00025 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00018 0.00000 V22M TOT/SRF= -0.00016 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00019 -0.00016 0.00000 0.00025 0.00000 0.00000 -0.00016 -0.00016 0.00000 0.00000 -0.00023 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 0.3911 0.0000 -0.3911 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 21.4 :ETA007: ASYMM. ETA = 0.83082 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16082E+00 :EFG008: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00017 0.00000 V22M TOT/SRF= 0.00003 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00018 0.00003 0.00000 0.00018 0.00000 0.00000 0.00003 -0.00016 0.00000 0.00000 -0.00017 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0965 0.0000 0.0965 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 5.5 :ETA008: ASYMM. ETA = 0.79090 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16067E+00 :EFG009: EFG = 0.00146 *10**21 V / m**2 V20 TOT/SRF= -0.00027 -0.00007 V22 TOT/SRF= 0.00127 0.00015 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00143 0.00029 0.00000 0.00146 0.00000 0.00000 0.00029 -0.00112 0.00000 0.00000 -0.00115 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 -0.00031 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1132 0.0000 0.1132 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 6.5 :ETA009: ASYMM. ETA = 0.57416 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16098E+00 :EFG010: EFG = -0.00163 *10**21 V / m**2 V20 TOT/SRF= 0.00061 0.00007 V22 TOT/SRF= -0.00124 -0.00014 V22M TOT/SRF= 0.00029 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00160 0.00029 0.00000 -0.00163 0.00000 0.00000 0.00029 0.00089 0.00000 0.00000 0.00093 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 0.00070 MAIN DIRECTIONS OF THE EFG 1.0000 0.1147 0.0000 -0.1147 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 6.5 :ETA010: ASYMM. ETA = 0.13573 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16079E+00 :EFG011: EFG = 0.00054 *10**21 V / m**2 V20 TOT/SRF= 0.00047 0.00003 V22 TOT/SRF= 0.00012 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00000 0.00054 0.00000 0.00000 0.00054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0012 0.0000 -0.0012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 0.1 :ETA011: ASYMM. ETA = 0.44146 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16086E+00 :EFG012: EFG = 0.00018 *10**21 V / m**2 V20 TOT/SRF= -0.00012 -0.00003 V22 TOT/SRF= -0.00011 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 0.00018 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 -0.00014 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0010 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 0.1 :ETA012: ASYMM. ETA = 0.62687 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24795E+00 :EFG013: EFG = 0.00374 *10**21 V / m**2 V20 TOT/SRF= -0.00098 -0.00002 V22 TOT/SRF= -0.00309 -0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00253 0.00075 0.00000 -0.00262 0.00000 0.00000 0.00075 0.00365 0.00000 0.00000 0.00374 0.00000 0.00000 0.00000 -0.00113 0.00000 0.00000 -0.00113 MAIN DIRECTIONS OF THE EFG 1.0000 0.1190 0.0000 -0.1190 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 6.8 :ETA013: ASYMM. ETA = 0.39730 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24810E+00 :EFG014: EFG = -0.00301 *10**21 V / m**2 V20 TOT/SRF= 0.00162 0.00002 V22 TOT/SRF= 0.00193 0.00004 V22M TOT/SRF= 0.00075 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00100 0.00075 0.00000 0.00113 0.00000 0.00000 0.00075 -0.00287 0.00000 0.00000 -0.00301 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 0.00188 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1864 0.0000 0.1864 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 10.6 :ETA014: ASYMM. ETA = 0.24617 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24722E+00 :EFG015: EFG = -0.00229 *10**21 V / m**2 V20 TOT/SRF= -0.00199 0.00102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 -0.00229 0.00000 0.00000 -0.00229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.00000 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24883E+00 :EFG016: EFG = 0.00173 *10**21 V / m**2 V20 TOT/SRF= 0.00150 -0.00100 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00087 0.00000 0.00000 0.00000 0.00173 0.00000 0.00000 0.00173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.00000 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24800E+00 :EFG017: EFG = -0.00096 *10**21 V / m**2 V20 TOT/SRF= -0.00083 -0.00002 V22 TOT/SRF= -0.00025 -0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.53024 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24805E+00 :EFG018: EFG = 0.00131 *10**21 V / m**2 V20 TOT/SRF= 0.00113 0.00002 V22 TOT/SRF= 0.00020 0.00001 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00046 0.00000 0.00000 -0.00046 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 0.00131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.30537 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24800E+00 :EFG019: EFG = -0.00060 *10**21 V / m**2 V20 TOT/SRF= -0.00052 -0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 -0.00060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 0.0 :ETA019: ASYMM. ETA = 0.00000 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24805E+00 :EFG020: EFG = 0.00100 *10**21 V / m**2 V20 TOT/SRF= 0.00087 0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 0.00100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 0.0 :ETA020: ASYMM. ETA = 0.00000 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24803E+00 :EFG021: EFG = -0.00057 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= -0.00006 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00049 -0.00006 0.00000 0.00050 0.00000 0.00000 -0.00006 0.00008 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00057 0.00000 0.00000 -0.00057 MAIN DIRECTIONS OF THE EFG 1.0000 0.1516 0.0000 -0.1516 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 8.6 :ETA021: ASYMM. ETA = 0.75846 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24803E+00 :EFG022: EFG = 0.01451 *10**21 V / m**2 V20 TOT/SRF= -0.00060 0.00001 V22 TOT/SRF= 0.00028 0.00000 V22M TOT/SRF= -0.01416 -0.00042 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00062 -0.01416 0.00000 0.01451 0.00000 0.00000 -0.01416 0.00007 0.00000 0.00000 -0.01382 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 -0.00069 MAIN DIRECTIONS OF THE EFG 1.0000 0.9807 0.0000 -0.9807 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 44.4 :ETA022: ASYMM. ETA = 0.90490 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24803E+00 :EFG023: EFG = 0.00412 *10**21 V / m**2 V20 TOT/SRF= -0.00059 0.00000 V22 TOT/SRF= 0.00023 0.00000 V22M TOT/SRF= 0.00377 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00057 0.00377 0.00000 0.00412 0.00000 0.00000 0.00377 0.00011 0.00000 0.00000 -0.00344 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9397 0.0000 0.9397 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 43.2 :ETA023: ASYMM. ETA = 0.66988 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24803E+00 :EFG024: EFG = -0.00058 *10**21 V / m**2 V20 TOT/SRF= -0.00050 0.00000 V22 TOT/SRF= 0.00021 0.00000 V22M TOT/SRF= 0.00014 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00050 0.00014 0.00000 0.00054 0.00000 0.00000 0.00014 0.00007 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00058 0.00000 0.00000 -0.00058 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2898 0.0000 0.2898 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 16.2 :ETA024: ASYMM. ETA = 0.87744 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 1.596 0.000 0.000 1.596 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1.400 0.000 0.000 1.400 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.006 0.000 0.000 -0.006 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.030 0.000 0.000 0.030 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.059 0.000 0.000 -0.059 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.047 0.000 0.000 0.047 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.178 0.178 0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.144 -0.144 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.708 0.697 0.129 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.705 -0.693 0.130 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.033 -0.010 0.031 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.032 0.008 0.032 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 0.202 -0.028 -0.201 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.199 -0.028 0.196 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 1.866 0.000 0.000 1.866 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 1.864 0.000 0.000 1.864 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.034 0.000 0.000 -0.034 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.033 0.000 0.000 -0.033 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.020 0.000 0.000 -0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.019 0.000 0.000 -0.019 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.064 0.064 0.000 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.905 -0.905 -0.005 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.296 0.296 -0.001 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.074 -0.074 0.000 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1985948E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1986661E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1986670E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1986669E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986668E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1986667E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1663010E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1663008E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986101E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1985383E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986201E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986305E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986305E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210608E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9210608E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9213133E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279318E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9279318E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153630E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9153630E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212648E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9212648E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9212681E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212581E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9212581E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212520E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9212520E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212886E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9212886E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9213139E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9213051E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212887E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9212887E-04 :DEN : DENSITY INTEGRAL = -17782.20132320 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372750 -3.7372667 -3.7371833 :EIG00006: -3.7371679 -3.7371671 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-1.6730942 -1.6730676 :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 :EIG00116: -1.6727467 -1.6727425 -1.6727233 -1.6727200 -1.6727136 :EIG00121: -1.6726872 -1.6726776 -1.6726660 -1.6726412 -1.6726329 :EIG00126: -1.6725912 -1.6725881 -1.6725792 -1.0635806 -1.0565635 :EIG00131: -1.0565018 -1.0564472 -1.0511820 -1.0511205 -1.0510659 :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402997 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 :EIG00166: -0.2512532 -0.2512514 -0.2491956 -0.2491308 -0.2490702 :EIG00171: -0.2484860 -0.2484595 -0.2484319 -0.2484316 -0.2483985 :EIG00176: -0.2483813 -0.2405988 -0.2405978 -0.2405547 -0.2405542 :EIG00181: -0.2405129 -0.2405111 -0.2379178 -0.2378773 -0.2378355 :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 :EIG00216: -0.1791604 -0.1791588 -0.1791581 -0.1749126 -0.1749109 :EIG00221: -0.1749100 -0.1717399 -0.1717365 -0.1717342 -0.1693697 :EIG00226: -0.1693423 -0.1693084 -0.1678528 -0.1678124 -0.1677766 :EIG00231: -0.1667643 -0.1667291 -0.1667026 -0.1664285 -0.1654838 :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 :EIG00266: 0.4179082 0.4179116 0.4186866 0.4187180 0.4187524 :EIG00271: 0.4272771 0.4272792 0.4273036 0.4526028 0.4526046 :EIG00276: 0.4526417 0.4526478 0.4526844 0.4526864 0.4770483 :EIG00281: 0.4770528 0.4770583 0.4775506 0.4775892 0.4776353 :EIG00286: 0.4836159 0.4836486 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 :EIG00316: 0.5849018 0.5849164 0.5849438 0.5849461 0.5849743 :EIG00321: 0.5849981 0.5938325 0.5938382 0.5938643 0.5958089 :EIG00326: 0.5958143 0.5958540 0.5958544 0.5958929 0.5959008 :EIG00331: 0.6022437 0.6022747 0.6023058 0.6045027 0.6123168 :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 :EIG00366: 0.7269871 0.7269893 0.7270087 0.7270237 0.7292439 :EIG00371: 0.7292655 0.7292842 0.7378906 0.7379002 0.7379051 :EIG00376: 0.7379078 0.7379223 0.7379350 0.7613310 0.7613670 :EIG00381: 0.7614044 0.7764138 0.7764394 0.7764605 0.7941798 :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 :EIG00416: 0.9049902 0.9231260 0.9231278 0.9272131 0.9272155 :EIG00421: 0.9272217 0.9273824 0.9274308 0.9274726 0.9396391 :EIG00426: 0.9396411 0.9396593 0.9530239 0.9530671 0.9531089 :EIG00431: 0.9582314 1.0124909 1.0199003 1.0199184 1.0199444 :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 :EIG00466: 1.0701427 1.0701616 1.0701632 1.0804085 1.0804794 :EIG00471: 1.0805502 1.0931044 1.0931051 1.0931090 1.0951299 :EIG00476: 1.0999095 1.0999099 1.0999154 1.1062934 1.1063036 :EIG00481: 1.1063063 1.1287329 1.1287515 1.1287735 1.1318693 :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 :EIG00516: 1.2182468 1.2182593 1.2186006 1.2186064 1.2186215 :EIG00521: 1.2397469 1.2397817 1.2398169 1.2454199 1.2454480 :EIG00526: 1.2454765 1.2484359 1.2484554 1.2484791 1.2614964 :EIG00531: 1.2615132 1.2615558 1.2615568 1.2615984 1.2616092 :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 :EIG00566: 1.3436292 1.3436372 1.3513819 1.3514191 1.3514524 :EIG00571: 1.3559586 1.3559947 1.3560307 1.3747957 1.3748206 :EIG00576: 1.3748485 1.4031716 1.4031734 1.4032011 1.4032027 :EIG00581: 1.4032333 1.4032407 1.4034071 1.4034490 1.4035040 :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 :EIG00601: 1.4580257 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757218 :EIG00616: 1.4963965 1.4964049 1.4964074 1.5147612 1.5147846 :EIG00621: 1.5148030 1.5179134 1.5179424 1.5179583 1.5184269 :EIG00626: 1.5184432 1.5184636 1.5365822 1.5365900 1.5366198 :EIG00631: 1.5366364 1.5366838 1.5366926 1.5596936 1.5597122 :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 :EIG00666: 1.6484347 1.6484774 1.6502113 1.6502127 1.6502242 :EIG00671: 1.6703476 1.6703543 1.6703651 1.6726273 1.6726784 :EIG00676: 1.6726953 1.6727027 1.6727197 1.6727779 1.6894655 :EIG00681: 1.6998906 1.6998943 1.7093196 1.7093322 1.7093780 :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 :EIG00716: 1.8154863 1.8154958 1.8155124 1.8161128 1.8161468 :EIG00721: 1.8161886 1.8229827 1.8230026 1.8230297 1.8245446 :EIG00726: 1.8246525 1.8247596 1.8287671 1.8287718 1.8288010 :EIG00731: 1.8288097 1.8288305 1.8288503 1.8385692 1.8385719 :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230431 1.9230714 1.9231036 :EIG00766: 1.9244170 1.9244186 1.9244220 1.9323708 1.9323902 :EIG00771: 1.9324130 1.9341803 1.9341851 1.9355263 1.9356020 :EIG00776: 1.9356147 1.9356225 1.9356305 1.9357200 1.9548835 :EIG00781: 1.9549046 1.9549533 1.9549557 1.9550010 1.9550254 :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 :EIG00816: 2.0735493 2.0735745 2.0778408 2.0778486 2.0778597 :EIG00821: 2.0797753 2.0798267 2.0798728 2.0812144 2.0812617 :EIG00826: 2.0812945 2.0910762 2.0910822 2.0911269 2.0911414 :EIG00831: 2.0911833 2.0912021 2.1074488 2.1074598 2.1074773 :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 :EIG00866: 2.1817644 2.1817747 2.1919968 2.1920114 2.1920298 :EIG00871: 2.1920317 2.1920500 2.1920573 2.2029723 2.2030009 :EIG00876: 2.2030306 2.2053789 2.2054343 2.2054979 2.2203301 :EIG00881: 2.2203385 2.2203470 2.2335067 2.2335093 2.2335094 :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 :EIG00916: 2.3001213 2.3001697 2.3001763 2.3001787 2.3001835 :EIG00921: 2.3002462 2.3094677 2.3094838 2.3094953 2.3274053 :EIG00926: 2.3274839 2.3275671 2.3439165 2.3440046 2.3440964 :EIG00931: 2.3707936 2.3707965 2.3708009 2.3756475 2.3756827 :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 :EIG00966: 2.4238314 2.4312263 2.4313088 2.4313306 2.4313415 :EIG00971: 2.4313547 2.4314536 2.4375781 2.4376676 2.4376819 :EIG00976: 2.4376856 2.4376918 2.4377909 2.4383075 2.4383434 :EIG00981: 2.4384012 2.4694100 2.4694369 2.4695006 2.4695023 :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154549 -0.154549 2.00000000 :BAN00247: 247 -0.154518 -0.154518 2.00000000 :BAN00248: 248 -0.154489 -0.154489 2.00000000 :BAN00249: 249 -0.153860 -0.153860 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153734 -0.153734 2.00000000 :BAN00252: 252 -0.151691 -0.151691 2.00000000 :BAN00253: 253 -0.151659 -0.151659 2.00000000 :BAN00254: 254 -0.151631 -0.151631 2.00000000 :BAN00255: 255 -0.143224 -0.143224 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263336 0.263336 0.00000000 :BAN00258: 258 0.335861 0.335861 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335930 0.335930 0.00000000 :BAN00261: 261 0.381422 0.381422 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 :POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ003: -0.00009 -0.00011 0.00020 2.500 :POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R :VZZ004: -0.00010 -0.00010 0.00019 2.500 :POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 :POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 :POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ007: 0.00018 -0.00012 -0.00017 -0.00002 2.500 :POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ008: 0.00018 0.00002 -0.00016 -0.00002 2.500 :POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R :VZZ009: 0.00125 0.00021 -0.00102 -0.00023 2.500 :POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00142 0.00021 0.00080 0.00062 2.500 :POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00015 0.00000 -0.00036 0.00051 2.500 :POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00004 0.00000 0.00015 -0.00011 2.500 :POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ013: -0.00250 0.00073 0.00360 -0.00110 2.500 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ014: 0.00096 0.00073 -0.00281 0.00185 2.500 :POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 :POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 :POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ017: 0.00022 0.00072 -0.00094 2.500 :POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ018: -0.00045 -0.00084 0.00129 2.500 :POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 :POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 :POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00050 -0.00006 0.00008 -0.00058 2.500 :POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: 0.00062 -0.01369 0.00008 -0.00070 2.500 :POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00058 0.00370 0.00011 -0.00069 2.500 :POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: 0.00051 0.00013 0.00008 -0.00058 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.209967531 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA001: 1.ATOM 6.592 0.000 0.000 -6.592 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA002: 2.ATOM 0.808 0.000 0.000 -0.808 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA003: 3.ATOM 0.003 0.000 0.000 -0.003 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA004: 4.ATOM 0.013 0.000 0.000 -0.013 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA005: 5.ATOM 0.031 0.000 0.000 0.031 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA006: 6.ATOM 0.024 0.000 0.000 -0.024 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA007: 7.ATOM 0.087 -0.087 0.000 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA008: 8.ATOM 0.076 0.076 0.000 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA009: 9.ATOM 0.369 -0.365 -0.051 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA010: 10.ATOM 0.367 0.363 -0.051 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA011: 11.ATOM 0.022 0.006 -0.021 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA012: 12.ATOM 0.021 -0.005 -0.021 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA013: 13.ATOM 0.008 -0.002 -0.008 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA014: 14.ATOM 0.008 -0.002 0.008 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA015: 15.ATOM 0.650 0.000 0.000 0.650 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA016: 16.ATOM 0.622 0.000 0.000 0.622 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA017: 17.ATOM 0.004 0.000 0.000 0.004 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA018: 18.ATOM 0.004 0.000 0.000 0.004 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA019: 19.ATOM 0.004 0.000 0.000 0.004 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA020: 20.ATOM 0.004 0.000 0.000 0.004 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA021: 21.ATOM 0.002 0.002 0.000 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA022: 22.ATOM 0.080 -0.080 -0.001 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA023: 23.ATOM 0.007 0.007 0.000 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA024: 24.ATOM 0.001 -0.001 0.000 0.000 :FSU001: 1.ATOM 5.280 0.000 0.000 5.280 :FSU002: 2.ATOM 0.054 0.000 0.000 -0.054 :FSU003: 3.ATOM 0.005 0.000 0.000 0.005 :FSU004: 4.ATOM 0.005 0.000 0.000 -0.005 :FSU005: 5.ATOM 0.005 0.000 0.000 0.005 :FSU006: 6.ATOM 0.005 0.000 0.000 -0.005 :FSU007: 7.ATOM 0.021 -0.021 0.000 0.000 :FSU008: 8.ATOM 0.011 0.011 0.000 0.000 :FSU009: 9.ATOM 0.062 -0.057 -0.024 0.000 :FSU010: 10.ATOM 0.061 0.057 -0.024 0.000 :FSU011: 11.ATOM 0.003 0.000 0.003 0.000 :FSU012: 12.ATOM 0.003 0.000 0.003 0.000 :FSU013: 13.ATOM 0.017 0.003 0.016 0.000 :FSU014: 14.ATOM 0.017 0.004 -0.017 0.000 :FSU015: 15.ATOM 0.841 0.000 0.000 -0.841 :FSU016: 16.ATOM 0.809 0.000 0.000 -0.809 :FSU017: 17.ATOM 0.004 0.000 0.000 -0.004 :FSU018: 18.ATOM 0.004 0.000 0.000 -0.004 :FSU019: 19.ATOM 0.004 0.000 0.000 -0.004 :FSU020: 20.ATOM 0.004 0.000 0.000 -0.004 :FSU021: 21.ATOM 0.005 -0.005 0.000 0.000 :FSU022: 22.ATOM 0.129 0.129 0.001 0.000 :FSU023: 23.ATOM 0.020 -0.020 0.000 0.000 :FSU024: 24.ATOM 0.004 0.004 0.000 0.000 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 1.064 0.000 0.000 -1.064 :1S 001: 1S -75.535214297 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.416 0.000 0.000 -0.416 :1S 002: 1S -75.535216302 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.001 0.000 0.000 0.001 :1S 003: 1S -75.535215373 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 0.008 0.000 0.000 -0.008 :1S 004: 1S -75.535215697 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.016 0.000 0.000 0.016 :1S 005: 1S -75.535216115 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.013 0.000 0.000 -0.013 :1S 006: 1S -75.535216421 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.048 -0.048 0.000 0.000 :1S 007: 1S -75.535215808 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.040 0.040 0.000 0.000 :1S 008: 1S -75.535216217 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.196 -0.194 -0.025 0.000 :1S 009: 1S -75.535335567 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.195 0.193 -0.025 0.000 :1S 010: 1S -75.534998598 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.005 0.003 -0.004 0.000 :1S 011: 1S -75.535242996 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.004 -0.002 -0.004 0.000 :1S 012: 1S -75.535190484 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 0.220 0.029 0.218 0.000 :1S 013: 1S -201.646145751 Ry :2S 013: 2S -18.028715816 Ry :2PP013: 2P* -13.622335217 Ry :2P 013: 2P -13.497665138 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.213 0.030 -0.211 0.000 :1S 014: 1S -201.646008216 Ry :2S 014: 2S -18.028576564 Ry :2PP014: 2P* -13.622196143 Ry :2P 014: 2P -13.497526053 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 1.462 0.000 0.000 -1.462 :1S 015: 1S -201.646612288 Ry :2S 015: 2S -18.029213837 Ry :2PP015: 2P* -13.622829825 Ry :2P 015: 2P -13.498159945 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 1.482 0.000 0.000 -1.482 :1S 016: 1S -201.645537706 Ry :2S 016: 2S -18.028075428 Ry :2PP016: 2P* -13.621698328 Ry :2P 016: 2P -13.497028046 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.048 0.000 0.000 0.048 :1S 017: 1S -201.646096652 Ry :2S 017: 2S -18.028666228 Ry :2PP017: 2P* -13.622285680 Ry :2P 017: 2P -13.497615598 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.046 0.000 0.000 0.046 :1S 018: 1S -201.646051899 Ry :2S 018: 2S -18.028620809 Ry :2PP018: 2P* -13.622240329 Ry :2P 018: 2P -13.497570243 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.031 0.000 0.000 0.031 :1S 019: 1S -201.646099664 Ry :2S 019: 2S -18.028669215 Ry :2PP019: 2P* -13.622288668 Ry :2P 019: 2P -13.497618586 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.031 0.000 0.000 0.031 :1S 020: 1S -201.646049701 Ry :2S 020: 2S -18.028618700 Ry :2PP020: 2P* -13.622238211 Ry :2P 020: 2P -13.497568125 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.067 -0.067 -0.001 0.000 :1S 021: 1S -201.646067853 Ry :2S 021: 2S -18.028637739 Ry :2PP021: 2P* -13.622257152 Ry :2P 021: 2P -13.497587072 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.931 0.931 0.005 0.000 :1S 022: 1S -201.646066318 Ry :2S 022: 2S -18.028636150 Ry :2PP022: 2P* -13.622255569 Ry :2P 022: 2P -13.497585489 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.319 -0.319 0.002 0.000 :1S 023: 1S -201.646067328 Ry :2S 023: 2S -18.028637227 Ry :2PP023: 2P* -13.622256639 Ry :2P 023: 2P -13.497586559 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.083 0.083 -0.001 0.000 :1S 024: 1S -201.646067589 Ry :2S 024: 2S -18.028637473 Ry :2PP024: 2P* -13.622256886 Ry :2P 024: 2P -13.497586806 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044209 0.000000 823.018046 873.062256 :RTO002: 2 50.044189 0.000000 823.018049 873.062238 :RTO003: 3 50.044180 0.000000 823.018049 873.062230 :RTO004: 4 50.044185 0.000000 823.018049 873.062234 :RTO005: 5 50.044189 0.000000 823.018049 873.062238 :RTO006: 6 50.044190 0.000000 823.018049 873.062239 :RTO007: 7 50.044175 0.000000 823.018046 873.062221 :RTO008: 8 50.044179 0.000000 823.018045 873.062225 :RTO009: 9 50.045332 0.000000 823.017982 873.063313 :RTO010: 10 50.046768 0.000000 823.017898 873.064666 :RTO011: 11 50.044431 0.000000 823.018035 873.062466 :RTO012: 12 50.043952 0.000000 823.018063 873.062015 :RTO013: 13 25.473589 0.000000 3536.577558 3562.051147 :RTO014: 14 25.473581 0.000000 3536.577578 3562.051159 :RTO015: 15 25.472845 0.000000 3536.577213 3562.050058 :RTO016: 16 25.474319 0.000000 3536.577914 3562.052233 :RTO017: 17 25.473590 0.000000 3536.577564 3562.051153 :RTO018: 18 25.473581 0.000000 3536.577572 3562.051153 :RTO019: 19 25.473581 0.000000 3536.577564 3562.051145 :RTO020: 20 25.473588 0.000000 3536.577570 3562.051159 :RTO021: 21 25.473550 0.000000 3536.577561 3562.051111 :RTO022: 22 25.473550 0.000000 3536.577562 3562.051112 :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 16 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.272D-09 0.294D-09 0.391D-09 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.312E-08 % :CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 2.037E-09 % :INFO : Dynamic rescale 1.257E+01 1.000E-01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Singular value 6.248E+00 Weight 1.000E+00 Projections -1.002E-10 9.170E-10 :INFO : Singular value 3.543E+00 Weight 1.000E+00 Projections -1.035E-10 -1.932E-09 :INFO : Singular value 1.606E+00 Weight 1.000E+00 Projections -1.468E-10 -1.993E-09 :INFO : Singular value 1.229E+00 Weight 1.000E+00 Projections -8.407E-11 8.702E-09 :INFO : Singular value 3.183E-06 Weight 1.118E-05 Projections 1.313E-09 -1.597E-12 :INFO : Singular value 1.294E-07 Weight 1.848E-08 Projections 1.127E-09 -4.750E-14 :INFO : Singular value 2.018E-08 Weight 4.496E-10 Projections -9.013E-09 -3.731E-15 :INFO : Bounds 0.138D+00 0.200D+00 0.305D+00 0.138D+00 :DIRM : MEMORY 7/8 RESCALE 12.57 RED 0.766 PRED 0.948 NEXT 0.328 COND 8.93E-01 :DIRP : |BROYD|= 5.078E-09 |PRATT|= 8.049E-10 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 6.196E-09 |PRATT|= 1.217E-09 ANGLE= 28.5 DEGREES :MIX : MSR1 REGULARIZATION: 9.52E-04 GREED: 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1640893 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1640893 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640895 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640894 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640776 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640777 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1641121 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640656 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640869 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640903 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003163 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003185 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4007520 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.3998955 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003189 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003170 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003175 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003193 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003310 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003305 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003314 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220062 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.780000 0.000000 0.000000 -0.780000 total forces :FOR002: 2.ATOM 0.122000 0.000000 0.000000 0.122000 total forces :FOR003: 3.ATOM 0.003000 0.000000 0.000000 -0.003000 total forces :FOR004: 4.ATOM 0.004000 0.000000 0.000000 0.004000 total forces :FOR005: 5.ATOM 0.007000 0.000000 0.000000 -0.007000 total forces :FOR006: 6.ATOM 0.005000 0.000000 0.000000 0.005000 total forces :FOR007: 7.ATOM 0.022023 0.022000 0.001000 0.000000 total forces :FOR008: 8.ATOM 0.017029 -0.017000 -0.001000 0.000000 total forces :FOR009: 9.ATOM 0.086035 0.081000 0.029000 0.000000 total forces :FOR010: 10.ATOM 0.085440 -0.080000 0.030000 0.000000 total forces :FOR011: 11.ATOM 0.009055 -0.001000 0.009000 0.000000 total forces :FOR012: 12.ATOM 0.010050 0.001000 0.010000 0.000000 total forces :FOR013: 13.ATOM 0.025080 0.002000 0.025000 0.000000 total forces :FOR014: 14.ATOM 0.024331 0.004000 -0.024000 0.000000 total forces :FOR015: 15.ATOM 0.213000 0.000000 0.000000 0.213000 total forces :FOR016: 16.ATOM 0.195000 0.000000 0.000000 0.195000 total forces :FOR017: 17.ATOM 0.014000 0.000000 0.000000 0.014000 total forces :FOR018: 18.ATOM 0.013000 0.000000 0.000000 0.013000 total forces :FOR019: 19.ATOM 0.011000 0.000000 0.000000 0.011000 total forces :FOR020: 20.ATOM 0.012000 0.000000 0.000000 0.012000 total forces :FOR021: 21.ATOM 0.006083 -0.006000 -0.001000 0.000000 total forces :FOR022: 22.ATOM 0.075000 0.075000 0.000000 0.000000 total forces :FOR023: 23.ATOM 0.036014 -0.036000 0.001000 0.000000 total forces :FOR024: 24.ATOM 0.012042 0.012000 -0.001000 0.000000 total forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.780000 0.000000 0.000000 total forces :FCA002: 2.ATOM 0.122000 0.000000 0.000000 total forces :FCA003: 3.ATOM -0.003000 0.000000 0.000000 total forces :FCA004: 4.ATOM 0.004000 0.000000 0.000000 total forces :FCA005: 5.ATOM -0.007000 0.000000 0.000000 total forces :FCA006: 6.ATOM 0.005000 0.000000 0.000000 total forces :FCA007: 7.ATOM -0.022000 -0.000707 -0.000707 total forces :FCA008: 8.ATOM 0.017000 0.000707 0.000707 total forces :FCA009: 9.ATOM 0.029000 0.000000 0.081000 total forces :FCA010: 10.ATOM 0.030000 0.000000 -0.080000 total forces :FCA011: 11.ATOM 0.009000 0.000000 -0.001000 total forces :FCA012: 12.ATOM 0.010000 0.000000 0.001000 total forces :FCA013: 13.ATOM -0.002000 -0.017678 -0.017678 total forces :FCA014: 14.ATOM -0.004000 0.016971 0.016971 total forces :FCA015: 15.ATOM 0.213000 0.000000 0.000000 total forces :FCA016: 16.ATOM 0.195000 0.000000 0.000000 total forces :FCA017: 17.ATOM 0.014000 0.000000 0.000000 total forces :FCA018: 18.ATOM 0.013000 0.000000 0.000000 total forces :FCA019: 19.ATOM 0.011000 0.000000 0.000000 total forces :FCA020: 20.ATOM 0.012000 0.000000 0.000000 total forces :FCA021: 21.ATOM -0.006000 -0.001000 0.000000 total forces :FCA022: 22.ATOM 0.075000 0.000000 0.000000 total forces :FCA023: 23.ATOM -0.036000 0.001000 0.000000 total forces :FCA024: 24.ATOM 0.012000 -0.001000 0.000000 total forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.780000000 0.000000000 0.000000000 total forces :FGL002: 2.ATOM 0.122000000 0.000000000 0.000000000 total forces :FGL003: 3.ATOM -0.003000000 0.000000000 0.000000000 total forces :FGL004: 4.ATOM 0.004000000 0.000000000 0.000000000 total forces :FGL005: 5.ATOM -0.007000000 0.000000000 0.000000000 total forces :FGL006: 6.ATOM 0.005000000 0.000000000 0.000000000 total forces :FGL007: 7.ATOM -0.022000000 -0.000707107 -0.000707107 total forces :FGL008: 8.ATOM 0.017000000 0.000707107 0.000707107 total forces :FGL009: 9.ATOM 0.029000000 0.000000000 0.081000000 total forces :FGL010: 10.ATOM 0.030000000 0.000000000 -0.080000000 total forces :FGL011: 11.ATOM 0.009000000 0.000000000 -0.001000000 total forces :FGL012: 12.ATOM 0.010000000 0.000000000 0.001000000 total forces :FGL013: 13.ATOM -0.002000000 -0.017677670 -0.017677670 total forces :FGL014: 14.ATOM -0.004000000 0.016970563 0.016970563 total forces :FGL015: 15.ATOM 0.213000000 0.000000000 0.000000000 total forces :FGL016: 16.ATOM 0.195000000 0.000000000 0.000000000 total forces :FGL017: 17.ATOM 0.014000000 0.000000000 0.000000000 total forces :FGL018: 18.ATOM 0.013000000 0.000000000 0.000000000 total forces :FGL019: 19.ATOM 0.011000000 0.000000000 0.000000000 total forces :FGL020: 20.ATOM 0.012000000 0.000000000 0.000000000 total forces :FGL021: 21.ATOM -0.006000000 -0.001000000 0.000000000 total forces :FGL022: 22.ATOM 0.075000000 0.000000000 0.000000000 total forces :FGL023: 23.ATOM -0.036000000 0.001000000 0.000000000 total forces :FGL024: 24.ATOM 0.012000000 -0.001000000 0.000000000 total forces :FSUM : Sum of forces Fx,Fy,Fz 0.27500 0.00000 0.00000 phonopy-2.13.1/example/NaCl-wien2k/NaCl-002.scf000066400000000000000000031574721420207747400206020ustar00rootroot00000000000000 :LABEL1: Calculations in /home/togo/NaCl/NaCl-002 :LABEL2: on cologne at Fri May 6 15:52:20 JST 2011 :LABEL3: using WIEN2k_11.1 (Release 5/4/2011) in /usr/local/calc/WIEN2k_11 --------- :ITE027: 27. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16074E+00 :EFG001: EFG = -0.00042 *10**21 V / m**2 V20 TOT/SRF= 0.00022 0.00002 V22 TOT/SRF= -0.00029 -0.00006 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00042 0.00006 0.00000 -0.00042 0.00000 0.00000 0.00006 0.00016 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0975 0.0000 -0.0975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 5.6 :ETA001: ASYMM. ETA = 0.19549 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16089E+00 :EFG002: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00025 -0.00002 V22 TOT/SRF= 0.00064 0.00005 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00006 0.00000 0.00079 0.00000 0.00000 0.00006 -0.00049 0.00000 0.00000 -0.00049 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0449 0.0000 0.0449 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 2.6 :ETA002: ASYMM. ETA = 0.25417 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16039E+00 :EFG003: EFG = 0.01566 *10**21 V / m**2 V20 TOT/SRF= 0.01356 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 0.01566 0.00000 0.00000 0.01566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16127E+00 :EFG004: EFG = -0.01559 *10**21 V / m**2 V20 TOT/SRF= -0.01350 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 -0.01559 0.00000 0.00000 -0.01559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16074E+00 :EFG005: EFG = 0.00104 *10**21 V / m**2 V20 TOT/SRF= -0.00047 -0.00007 V22 TOT/SRF= -0.00077 -0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 0.00104 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 -0.00055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.04697 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16091E+00 :EFG006: EFG = -0.00123 *10**21 V / m**2 V20 TOT/SRF= 0.00081 0.00006 V22 TOT/SRF= 0.00077 0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 0.00093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.51260 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16079E+00 :EFG007: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 0.0 :ETA007: ASYMM. ETA = 0.00000 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16085E+00 :EFG008: EFG = 0.00044 *10**21 V / m**2 V20 TOT/SRF= 0.00038 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 0.00044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00000 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00002 0.00000 -0.00012 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.5482 0.0000 -0.5482 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 28.7 :ETA009: ASYMM. ETA = 0.19857 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = -0.00341 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= -0.00331 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00013 -0.00331 0.00000 -0.00341 0.00000 0.00000 -0.00331 -0.00006 0.00000 0.00000 0.00322 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9896 0.0000 0.9896 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.7 :ETA010: ASYMM. ETA = 0.88793 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00008 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00008 0.00000 -0.00018 0.00000 0.00000 -0.00008 -0.00010 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9337 0.0000 0.9337 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 43.0 :ETA011: ASYMM. ETA = 0.81053 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00002 0.00000 -0.00012 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5510 0.0000 0.5510 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 28.9 :ETA012: ASYMM. ETA = 0.21764 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24803E+00 :EFG013: EFG = 0.00000 *10**21 V / m**2 V20 TOT/SRF= 0.00000 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 0.0 :ETA013: ASYMM. ETA = 0.00000 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24803E+00 :EFG014: EFG = 0.00051 *10**21 V / m**2 V20 TOT/SRF= 0.00044 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 0.0 :ETA014: ASYMM. ETA = 0.00000 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24803E+00 :EFG015: EFG = 0.00023 *10**21 V / m**2 V20 TOT/SRF= 0.00020 0.00000 V22 TOT/SRF= -0.00008 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.65825 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24803E+00 :EFG016: EFG = 0.00024 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= -0.00007 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.59318 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24802E+00 :EFG017: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.00000 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24802E+00 :EFG018: EFG = -0.00002 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.00000 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24802E+00 :EFG019: EFG = -0.00410 *10**21 V / m**2 V20 TOT/SRF= 0.00029 0.00000 V22 TOT/SRF= -0.00055 0.00000 V22M TOT/SRF= -0.00389 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00072 -0.00389 0.00000 -0.00410 0.00000 0.00000 -0.00389 0.00038 0.00000 0.00000 0.00376 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 0.00034 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8691 0.0000 0.8691 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 41.0 :ETA019: ASYMM. ETA = 0.83559 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24802E+00 :EFG020: EFG = -0.00153 *10**21 V / m**2 V20 TOT/SRF= 0.00030 0.00000 V22 TOT/SRF= -0.00052 0.00000 V22M TOT/SRF= 0.00125 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00069 0.00125 0.00000 -0.00153 0.00000 0.00000 0.00125 0.00035 0.00000 0.00000 0.00118 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 0.00035 MAIN DIRECTIONS OF THE EFG 1.0000 0.6663 0.0000 -0.6663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 33.7 :ETA020: ASYMM. ETA = 0.54529 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24783E+00 :EFG021: EFG = 0.01206 *10**21 V / m**2 V20 TOT/SRF= -0.00527 -0.00005 V22 TOT/SRF= 0.00361 0.00005 V22M TOT/SRF= 0.00827 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00666 0.00827 0.00000 0.01206 0.00000 0.00000 0.00827 -0.00057 0.00000 0.00000 -0.00598 0.00000 0.00000 0.00000 -0.00609 0.00000 0.00000 -0.00609 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6543 0.0000 0.6543 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 33.2 :ETA021: ASYMM. ETA = 0.00891 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24822E+00 :EFG022: EFG = -0.01172 *10**21 V / m**2 V20 TOT/SRF= 0.00435 0.00006 V22 TOT/SRF= -0.00400 -0.00005 V22M TOT/SRF= 0.00830 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00651 0.00830 0.00000 -0.01172 0.00000 0.00000 0.00830 0.00148 0.00000 0.00000 0.00670 0.00000 0.00000 0.00000 0.00503 0.00000 0.00000 0.00503 MAIN DIRECTIONS OF THE EFG 1.0000 0.6284 0.0000 -0.6284 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 32.1 :ETA022: ASYMM. ETA = 0.14261 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24799E+00 :EFG023: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00004 0.00001 V22 TOT/SRF= 0.00077 0.00002 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00079 -0.00004 0.00000 0.00079 0.00000 0.00000 -0.00004 -0.00074 0.00000 0.00000 -0.00074 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0243 0.0000 -0.0243 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 1.4 :ETA023: ASYMM. ETA = 0.88449 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24807E+00 :EFG024: EFG = 0.00174 *10**21 V / m**2 V20 TOT/SRF= -0.00107 -0.00001 V22 TOT/SRF= -0.00112 -0.00001 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 -0.00004 0.00000 -0.00050 0.00000 0.00000 -0.00004 0.00174 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 -0.00124 0.00000 0.00000 -0.00124 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0169 0.0000 0.0169 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 1.0 :ETA024: ASYMM. ETA = 0.42176 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.217 0.013 0.217 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.227 0.012 -0.227 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 2.793 0.000 0.000 -2.793 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.809 0.000 0.000 -2.809 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.020 0.000 0.000 0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.021 0.000 0.000 0.021 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.087 -0.079 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.877 0.877 0.030 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.398 -0.396 0.035 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.082 0.073 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 1.365 0.000 0.000 1.365 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.417 0.000 0.000 -0.417 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.171 0.000 0.000 0.171 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.207 0.000 0.000 -0.207 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.057 0.000 0.000 0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.057 0.000 0.000 -0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.255 -0.255 -0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.170 0.170 -0.006 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.655 -0.553 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.646 0.542 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.070 -0.070 0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.054 0.054 0.005 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662605E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662605E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986518E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986518E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986699E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986699E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986254E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986254E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986125E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986125E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222959E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222959E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209387E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209387E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212672E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212672E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212669E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212669E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215943E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215943E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215943E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215943E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216622E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216622E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209915E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209915E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212732E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212732E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213469E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213469E-04 :DEN : DENSITY INTEGRAL = -17782.20315544 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377030 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 -3.7371644 -3.7371537 -3.7371444 :EIG00011: -3.7371413 -3.7371410 -3.7371372 -3.7371367 -3.7371350 :EIG00016: -3.7371337 -3.7371314 -3.7371305 -3.7371284 -3.7371282 :EIG00021: -3.7371268 -3.7371268 -3.7371198 -3.7371191 -3.7371060 :EIG00026: -3.7370380 -3.7370352 -3.7370335 -3.7370331 -3.7370201 :EIG00031: -3.7370169 -3.7364955 -1.6744188 -1.6744065 -1.6743801 :EIG00036: -1.6742814 -1.6741145 -1.6741106 -1.6740835 -1.6740219 :EIG00041: -1.6739995 -1.6739992 -1.6739960 -1.6739798 -1.6739524 :EIG00046: -1.6739293 -1.6738925 -1.6738631 -1.6738429 -1.6738351 :EIG00051: -1.6737983 -1.6737913 -1.6737887 -1.6737605 -1.6737563 :EIG00056: -1.6737543 -1.6737406 -1.6737356 -1.6736972 -1.6736882 :EIG00061: -1.6734576 -1.6734531 -1.6734164 -1.6733828 -1.6733806 :EIG00066: -1.6733781 -1.6733738 -1.6733704 -1.6733561 -1.6733265 :EIG00071: -1.6732967 -1.6732929 -1.6732647 -1.6732314 -1.6732244 :EIG00076: -1.6731803 -1.6731724 -1.6731321 -1.6731194 -1.6731187 :EIG00081: -1.6731110 -1.6731083 -1.6730936 -1.6730934 -1.6730722 :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728375 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 :EIG00116: -1.6727442 -1.6727222 -1.6727162 -1.6727099 -1.6727005 :EIG00121: -1.6726898 -1.6726677 -1.6726381 -1.6726243 -1.6725906 :EIG00126: -1.6724028 -1.6723757 -1.6723717 -1.0635792 -1.0565192 :EIG00131: -1.0565029 -1.0564853 -1.0511414 -1.0511207 -1.0511017 :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 :EIG00166: -0.2512518 -0.2512468 -0.2491354 -0.2491315 -0.2491272 :EIG00171: -0.2484466 -0.2484448 -0.2484332 -0.2484292 -0.2484205 :EIG00176: -0.2484158 -0.2405735 -0.2405654 -0.2405565 -0.2405533 :EIG00181: -0.2405447 -0.2405358 -0.2378868 -0.2378776 -0.2378683 :EIG00186: -0.2334447 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813359 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 :EIG00216: -0.1791605 -0.1791594 -0.1791565 -0.1749244 -0.1749105 :EIG00221: -0.1748971 -0.1717552 -0.1717361 -0.1717198 -0.1693546 :EIG00226: -0.1693390 -0.1693236 -0.1678152 -0.1678122 -0.1678107 :EIG00231: -0.1667490 -0.1667319 -0.1667178 -0.1664247 -0.1654515 :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358191 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 :EIG00266: 0.4179056 0.4179079 0.4186337 0.4187207 0.4188051 :EIG00271: 0.4272685 0.4272805 0.4273101 0.4525479 0.4525782 :EIG00276: 0.4526428 0.4526453 0.4527151 0.4527352 0.4770153 :EIG00281: 0.4770468 0.4770929 0.4775354 0.4775953 0.4776450 :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 :EIG00316: 0.5848094 0.5849299 0.5849452 0.5849470 0.5849677 :EIG00321: 0.5850746 0.5938240 0.5938366 0.5938707 0.5957496 :EIG00326: 0.5957640 0.5958531 0.5958566 0.5959492 0.5959615 :EIG00331: 0.6022366 0.6022765 0.6023081 0.6045090 0.6123193 :EIG00336: 0.6123297 0.6123435 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 :EIG00366: 0.7269833 0.7269917 0.7270093 0.7270861 0.7292456 :EIG00371: 0.7292669 0.7292821 0.7378246 0.7378692 0.7379017 :EIG00376: 0.7379028 0.7379600 0.7380055 0.7613636 0.7613669 :EIG00381: 0.7613728 0.7764044 0.7764407 0.7764694 0.7941684 :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 :EIG00416: 0.9050368 0.9231239 0.9231250 0.9271262 0.9271991 :EIG00421: 0.9273102 0.9274258 0.9274322 0.9274441 0.9395862 :EIG00426: 0.9396421 0.9397126 0.9530493 0.9530663 0.9530848 :EIG00431: 0.9582300 1.0124888 1.0199034 1.0199109 1.0199397 :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 :EIG00466: 1.0701422 1.0701579 1.0701617 1.0804560 1.0804796 :EIG00471: 1.0805011 1.0930694 1.0931054 1.0931385 1.0951326 :EIG00476: 1.0998907 1.0999094 1.0999313 1.1062444 1.1063085 :EIG00481: 1.1063538 1.1287007 1.1287517 1.1288009 1.1318482 :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495804 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 :EIG00516: 1.2182442 1.2182683 1.2185726 1.2186166 1.2186469 :EIG00521: 1.2397505 1.2397789 1.2398137 1.2453907 1.2454480 :EIG00526: 1.2455006 1.2483874 1.2484544 1.2485275 1.2614043 :EIG00531: 1.2615454 1.2615535 1.2615569 1.2615584 1.2617049 :EIG00536: 1.2670728 1.2671024 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 :EIG00566: 1.3436265 1.3436366 1.3514122 1.3514178 1.3514191 :EIG00571: 1.3559709 1.3559951 1.3560189 1.3747091 1.3748209 :EIG00576: 1.3749352 1.4031113 1.4031384 1.4031921 1.4032063 :EIG00581: 1.4032395 1.4032439 1.4034605 1.4034760 1.4035154 :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757227 :EIG00616: 1.4962960 1.4964051 1.4965079 1.5147058 1.5147822 :EIG00621: 1.5148495 1.5179095 1.5179412 1.5179517 1.5184257 :EIG00626: 1.5184548 1.5184702 1.5365310 1.5365470 1.5366329 :EIG00631: 1.5366466 1.5367054 1.5367389 1.5596206 1.5596831 :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 :EIG00666: 1.6484445 1.6484647 1.6501858 1.6502107 1.6502513 :EIG00671: 1.6703223 1.6703511 1.6703870 1.6725871 1.6726053 :EIG00676: 1.6726947 1.6727060 1.6728030 1.6728129 1.6894669 :EIG00681: 1.6998900 1.6998941 1.7092823 1.7092963 1.7093812 :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 :EIG00716: 1.8154397 1.8154954 1.8155451 1.8161357 1.8161589 :EIG00721: 1.8161609 1.8229677 1.8230047 1.8230361 1.8246458 :EIG00726: 1.8246517 1.8246682 1.8287648 1.8287661 1.8288024 :EIG00731: 1.8288062 1.8288347 1.8288515 1.8385692 1.8385710 :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 :EIG00766: 1.9244063 1.9244204 1.9244379 1.9323062 1.9323867 :EIG00771: 1.9324837 1.9341816 1.9341819 1.9355722 1.9355750 :EIG00776: 1.9356156 1.9356182 1.9356652 1.9356739 1.9548831 :EIG00781: 1.9549363 1.9549555 1.9549583 1.9549690 1.9550286 :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 :EIG00816: 2.0735705 2.0735813 2.0778270 2.0778524 2.0778725 :EIG00821: 2.0798081 2.0798206 2.0798489 2.0812228 2.0812580 :EIG00826: 2.0812894 2.0910450 2.0910936 2.0911349 2.0911395 :EIG00831: 2.0911616 2.0912347 2.1074507 2.1074608 2.1074751 :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 :EIG00866: 2.1817642 2.1817982 2.1919424 2.1919684 2.1920277 :EIG00871: 2.1920318 2.1920943 2.1921133 2.2029117 2.2030033 :EIG00876: 2.2030909 2.2053267 2.2054349 2.2055448 2.2202827 :EIG00881: 2.2203402 2.2203930 2.2334577 2.2335087 2.2335588 :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 :EIG00916: 2.3000565 2.3000867 2.3001791 2.3001824 2.3002753 :EIG00921: 2.3003047 2.3094470 2.3094971 2.3095005 2.3274783 :EIG00926: 2.3274834 2.3274943 2.3439584 2.3440034 2.3440483 :EIG00931: 2.3706640 2.3707968 2.3709197 2.3756462 2.3756798 :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 :EIG00966: 2.4238112 2.4312941 2.4313030 2.4313301 2.4313400 :EIG00971: 2.4313748 2.4313767 2.4376255 2.4376417 2.4376779 :EIG00976: 2.4376833 2.4377186 2.4377297 2.4383411 2.4383428 :EIG00981: 2.4383774 2.4694054 2.4694569 2.4694993 2.4695007 :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888757 :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154535 -0.154535 2.00000000 :BAN00247: 247 -0.154519 -0.154519 2.00000000 :BAN00248: 248 -0.154504 -0.154504 2.00000000 :BAN00249: 249 -0.153840 -0.153840 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153755 -0.153755 2.00000000 :BAN00252: 252 -0.151677 -0.151677 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151646 -0.151646 2.00000000 :BAN00255: 255 -0.143225 -0.143225 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263335 0.263335 0.00000000 :BAN00258: 258 0.335819 0.335819 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335970 0.335970 0.00000000 :BAN00261: 261 0.381410 0.381410 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00035 0.00004 0.00012 0.00023 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00072 0.00004 -0.00045 -0.00027 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 :POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 :POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R :VZZ005: -0.00046 0.00093 -0.00047 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R :VZZ006: 0.00026 -0.00113 0.00086 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 :POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 :POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00011 0.00001 -0.00009 0.00019 2.500 :POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00013 -0.00314 -0.00006 0.00019 2.500 :POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00011 -0.00008 -0.00010 0.00020 2.500 :POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00011 -0.00001 -0.00009 0.00020 2.500 :POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 :POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ015: -0.00019 -0.00004 0.00023 2.500 :POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ016: -0.00019 -0.00005 0.00024 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 :POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 :POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00072 -0.00383 0.00038 0.00034 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ020: -0.00070 0.00123 0.00035 0.00035 2.500 :POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00657 0.00817 -0.00054 -0.00603 2.500 :POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: -0.00642 0.00820 0.00146 0.00496 2.500 :POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00078 -0.00004 -0.00072 -0.00006 2.500 :POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: -0.00049 -0.00004 0.00172 -0.00123 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.208941580 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 0.060 -0.003 -0.060 0.000 :1S 001: 1S -75.535277696 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.063 -0.003 0.063 0.000 :1S 002: 1S -75.535055231 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 1.115 0.000 0.000 1.115 :1S 003: 1S -75.535747149 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1.130 0.000 0.000 1.130 :1S 004: 1S -75.534477382 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.006 0.000 0.000 -0.006 :1S 005: 1S -75.535283918 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.006 0.000 0.000 -0.006 :1S 006: 1S -75.535048054 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.000 0.000 0.000 0.000 :1S 007: 1S -75.535240258 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.000 0.000 0.000 0.000 :1S 008: 1S -75.535196451 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.022 0.022 -0.005 0.000 :1S 009: 1S -75.535217148 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.267 -0.267 -0.003 0.000 :1S 010: 1S -75.535216877 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.114 0.114 -0.005 0.000 :1S 011: 1S -75.535215830 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.021 -0.020 -0.005 0.000 :1S 012: 1S -75.535217363 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 2.480 0.000 0.000 -2.480 :1S 013: 1S -201.646067541 Ry :2S 013: 2S -18.028637477 Ry :2PP013: 2P* -13.622256892 Ry :2P 013: 2P -13.497586813 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.455 0.000 0.000 0.455 :1S 014: 1S -201.646071924 Ry :2S 014: 2S -18.028641167 Ry :2PP014: 2P* -13.622260655 Ry :2P 014: 2P -13.497590571 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.186 0.000 0.000 -0.186 :1S 015: 1S -201.646074485 Ry :2S 015: 2S -18.028643724 Ry :2PP015: 2P* -13.622263210 Ry :2P 015: 2P -13.497593126 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.225 0.000 0.000 0.225 :1S 016: 1S -201.646074207 Ry :2S 016: 2S -18.028643443 Ry :2PP016: 2P* -13.622262929 Ry :2P 016: 2P -13.497592845 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.062 0.000 0.000 -0.062 :1S 017: 1S -201.646077205 Ry :2S 017: 2S -18.028646444 Ry :2PP017: 2P* -13.622265927 Ry :2P 017: 2P -13.497595843 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.062 0.000 0.000 0.062 :1S 018: 1S -201.646077011 Ry :2S 018: 2S -18.028646248 Ry :2PP018: 2P* -13.622265732 Ry :2P 018: 2P -13.497595648 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.277 0.277 0.005 0.000 :1S 019: 1S -201.646077295 Ry :2S 019: 2S -18.028646498 Ry :2PP019: 2P* -13.622265988 Ry :2P 019: 2P -13.497595904 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.184 -0.184 0.007 0.000 :1S 020: 1S -201.646076771 Ry :2S 020: 2S -18.028645972 Ry :2PP020: 2P* -13.622265462 Ry :2P 020: 2P -13.497595377 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.738 0.623 0.396 0.000 :1S 021: 1S -201.646261418 Ry :2S 021: 2S -18.028832426 Ry :2PP021: 2P* -13.622451723 Ry :2P 021: 2P -13.497781650 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.721 -0.602 0.397 0.000 :1S 022: 1S -201.645872551 Ry :2S 022: 2S -18.028441162 Ry :2PP022: 2P* -13.622060708 Ry :2P 022: 2P -13.497390621 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.082 0.082 -0.005 0.000 :1S 023: 1S -201.646105987 Ry :2S 023: 2S -18.028676375 Ry :2PP023: 2P* -13.622295735 Ry :2P 023: 2P -13.497625659 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.052 -0.052 -0.005 0.000 :1S 024: 1S -201.646030359 Ry :2S 024: 2S -18.028599757 Ry :2PP024: 2P* -13.622219221 Ry :2P 024: 2P -13.497549138 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044757 0.000000 823.018011 873.062768 :RTO002: 2 50.047315 0.000000 823.017862 873.065177 :RTO003: 3 50.048126 0.000000 823.017852 873.065978 :RTO004: 4 50.047635 0.000000 823.017812 873.065447 :RTO005: 5 50.044803 0.000000 823.018013 873.062816 :RTO006: 6 50.047279 0.000000 823.017868 873.065147 :RTO007: 7 50.044409 0.000000 823.018036 873.062445 :RTO008: 8 50.044012 0.000000 823.018059 873.062071 :RTO009: 9 50.044196 0.000000 823.018048 873.062244 :RTO010: 10 50.044191 0.000000 823.018049 873.062240 :RTO011: 11 50.044183 0.000000 823.018049 873.062232 :RTO012: 12 50.044198 0.000000 823.018048 873.062246 :RTO013: 13 25.473609 0.000000 3536.577559 3562.051169 :RTO014: 14 25.473608 0.000000 3536.577567 3562.051175 :RTO015: 15 25.473586 0.000000 3536.577568 3562.051153 :RTO016: 16 25.473586 0.000000 3536.577568 3562.051153 :RTO017: 17 25.473563 0.000000 3536.577568 3562.051131 :RTO018: 18 25.473563 0.000000 3536.577568 3562.051131 :RTO019: 19 25.473585 0.000000 3536.577568 3562.051153 :RTO020: 20 25.473585 0.000000 3536.577568 3562.051153 :RTO021: 21 25.473523 0.000000 3536.577549 3562.051072 :RTO022: 22 25.473582 0.000000 3536.577575 3562.051157 :RTO023: 23 25.473544 0.000000 3536.577556 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003248 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003180 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003213 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003174 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000001 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000001 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000001 for atom 3 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.185D-07 0.196D-07 0.236D-07 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.034E-06 % :CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 1.093E-07 % :MIX : PRATT REGULARIZATION: 3.50E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388337 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003248 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003180 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003213 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003174 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220510 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.157 0.010 0.157 0.000 partial forces :FOR002: 2.ATOM 0.164 0.009 -0.164 0.000 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 -1.678 partial forces :FOR004: 4.ATOM 1.679 0.000 0.000 -1.679 partial forces :FOR005: 5.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR006: 6.ATOM 0.015 0.000 0.000 0.015 partial forces :FOR007: 7.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR008: 8.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR009: 9.ATOM 0.065 -0.057 0.031 0.000 partial forces :FOR010: 10.ATOM 0.611 0.610 0.027 0.000 partial forces :FOR011: 11.ATOM 0.284 -0.282 0.030 0.000 partial forces :FOR012: 12.ATOM 0.061 0.053 0.031 0.000 partial forces :FOR013: 13.ATOM 1.115 0.000 0.000 -1.115 partial forces :FOR014: 14.ATOM 0.038 0.000 0.000 0.038 partial forces :FOR015: 15.ATOM 0.015 0.000 0.000 -0.015 partial forces :FOR016: 16.ATOM 0.018 0.000 0.000 0.018 partial forces :FOR017: 17.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR018: 18.ATOM 0.005 0.000 0.000 0.005 partial forces :FOR019: 19.ATOM 0.022 0.022 0.001 0.000 partial forces :FOR020: 20.ATOM 0.014 -0.014 0.001 0.000 partial forces :FOR021: 21.ATOM 0.083 0.070 0.045 0.000 partial forces :FOR022: 22.ATOM 0.076 -0.060 0.046 0.000 partial forces :FOR023: 23.ATOM 0.012 0.012 -0.001 0.000 partial forces :FOR024: 24.ATOM 0.002 0.002 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.010 -0.111 -0.111 partial forces :FCA002: 2.ATOM -0.009 0.116 0.116 partial forces :FCA003: 3.ATOM -1.678 0.000 0.000 partial forces :FCA004: 4.ATOM -1.679 0.000 0.000 partial forces :FCA005: 5.ATOM 0.014 0.000 0.000 partial forces :FCA006: 6.ATOM 0.015 0.000 0.000 partial forces :FCA007: 7.ATOM -0.001 0.000 0.000 partial forces :FCA008: 8.ATOM -0.001 0.000 0.000 partial forces :FCA009: 9.ATOM -0.057 0.031 0.000 partial forces :FCA010: 10.ATOM 0.610 0.027 0.000 partial forces :FCA011: 11.ATOM -0.282 0.030 0.000 partial forces :FCA012: 12.ATOM 0.053 0.031 0.000 partial forces :FCA013: 13.ATOM -1.115 0.000 0.000 partial forces :FCA014: 14.ATOM 0.038 0.000 0.000 partial forces :FCA015: 15.ATOM -0.015 0.000 0.000 partial forces :FCA016: 16.ATOM 0.018 0.000 0.000 partial forces :FCA017: 17.ATOM -0.005 0.000 0.000 partial forces :FCA018: 18.ATOM 0.005 0.000 0.000 partial forces :FCA019: 19.ATOM -0.022 -0.001 -0.001 partial forces :FCA020: 20.ATOM 0.014 -0.001 -0.001 partial forces :FCA021: 21.ATOM 0.045 0.000 0.070 partial forces :FCA022: 22.ATOM 0.046 0.000 -0.060 partial forces :FCA023: 23.ATOM -0.001 0.000 0.012 partial forces :FCA024: 24.ATOM 0.000 0.000 0.002 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.010000000 -0.111015765 -0.111015765 partial forces :FGL002: 2.ATOM -0.009000000 0.115965512 0.115965512 partial forces :FGL003: 3.ATOM -1.678000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM -1.679000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.015000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL008: 8.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL009: 9.ATOM -0.057000000 0.031000000 0.000000000 partial forces :FGL010: 10.ATOM 0.610000000 0.027000000 0.000000000 partial forces :FGL011: 11.ATOM -0.282000000 0.030000000 0.000000000 partial forces :FGL012: 12.ATOM 0.053000000 0.031000000 0.000000000 partial forces :FGL013: 13.ATOM -1.115000000 0.000000000 0.000000000 partial forces :FGL014: 14.ATOM 0.038000000 0.000000000 0.000000000 partial forces :FGL015: 15.ATOM -0.015000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.018000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM -0.005000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.005000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM -0.022000000 -0.000707107 -0.000707107 partial forces :FGL020: 20.ATOM 0.014000000 -0.000707107 -0.000707107 partial forces :FGL021: 21.ATOM 0.045000000 0.000000000 0.070000000 partial forces :FGL022: 22.ATOM 0.046000000 0.000000000 -0.060000000 partial forces :FGL023: 23.ATOM -0.001000000 0.000000000 0.012000000 partial forces :FGL024: 24.ATOM 0.000000000 0.000000000 0.002000000 partial forces --------- :ITE028: 28. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16074E+00 :EFG001: EFG = -0.00042 *10**21 V / m**2 V20 TOT/SRF= 0.00022 0.00002 V22 TOT/SRF= -0.00029 -0.00006 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00042 0.00006 0.00000 -0.00042 0.00000 0.00000 0.00006 0.00016 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0975 0.0000 -0.0975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 5.6 :ETA001: ASYMM. ETA = 0.19549 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16089E+00 :EFG002: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00025 -0.00002 V22 TOT/SRF= 0.00064 0.00005 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00006 0.00000 0.00079 0.00000 0.00000 0.00006 -0.00049 0.00000 0.00000 -0.00049 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0449 0.0000 0.0449 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 2.6 :ETA002: ASYMM. ETA = 0.25417 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16039E+00 :EFG003: EFG = 0.01566 *10**21 V / m**2 V20 TOT/SRF= 0.01356 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 0.01566 0.00000 0.00000 0.01566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16127E+00 :EFG004: EFG = -0.01559 *10**21 V / m**2 V20 TOT/SRF= -0.01350 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 -0.01559 0.00000 0.00000 -0.01559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16074E+00 :EFG005: EFG = 0.00104 *10**21 V / m**2 V20 TOT/SRF= -0.00047 -0.00007 V22 TOT/SRF= -0.00077 -0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 0.00104 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 -0.00055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.04697 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16091E+00 :EFG006: EFG = -0.00123 *10**21 V / m**2 V20 TOT/SRF= 0.00081 0.00006 V22 TOT/SRF= 0.00077 0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 0.00093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.51260 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16079E+00 :EFG007: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 0.0 :ETA007: ASYMM. ETA = 0.00000 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16085E+00 :EFG008: EFG = 0.00044 *10**21 V / m**2 V20 TOT/SRF= 0.00038 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 0.00044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00000 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00002 0.00000 -0.00012 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.5482 0.0000 -0.5482 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 28.7 :ETA009: ASYMM. ETA = 0.19857 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = -0.00341 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= -0.00331 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00013 -0.00331 0.00000 -0.00341 0.00000 0.00000 -0.00331 -0.00006 0.00000 0.00000 0.00322 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9896 0.0000 0.9896 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.7 :ETA010: ASYMM. ETA = 0.88793 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00008 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00008 0.00000 -0.00018 0.00000 0.00000 -0.00008 -0.00010 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9337 0.0000 0.9337 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 43.0 :ETA011: ASYMM. ETA = 0.81054 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00002 0.00000 -0.00012 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5510 0.0000 0.5510 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 28.9 :ETA012: ASYMM. ETA = 0.21764 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24803E+00 :EFG013: EFG = 0.00000 *10**21 V / m**2 V20 TOT/SRF= 0.00000 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 0.0 :ETA013: ASYMM. ETA = 0.00000 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24803E+00 :EFG014: EFG = 0.00051 *10**21 V / m**2 V20 TOT/SRF= 0.00044 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 0.0 :ETA014: ASYMM. ETA = 0.00000 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24803E+00 :EFG015: EFG = 0.00023 *10**21 V / m**2 V20 TOT/SRF= 0.00020 0.00000 V22 TOT/SRF= -0.00008 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.65825 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24803E+00 :EFG016: EFG = 0.00024 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= -0.00007 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.59318 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24802E+00 :EFG017: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.00000 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24802E+00 :EFG018: EFG = -0.00002 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.00000 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24802E+00 :EFG019: EFG = -0.00410 *10**21 V / m**2 V20 TOT/SRF= 0.00029 0.00000 V22 TOT/SRF= -0.00055 0.00000 V22M TOT/SRF= -0.00389 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00072 -0.00389 0.00000 -0.00410 0.00000 0.00000 -0.00389 0.00038 0.00000 0.00000 0.00376 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 0.00034 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8691 0.0000 0.8691 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 41.0 :ETA019: ASYMM. ETA = 0.83559 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24802E+00 :EFG020: EFG = -0.00153 *10**21 V / m**2 V20 TOT/SRF= 0.00030 0.00000 V22 TOT/SRF= -0.00052 0.00000 V22M TOT/SRF= 0.00125 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00069 0.00125 0.00000 -0.00153 0.00000 0.00000 0.00125 0.00035 0.00000 0.00000 0.00118 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 0.00035 MAIN DIRECTIONS OF THE EFG 1.0000 0.6663 0.0000 -0.6663 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 33.7 :ETA020: ASYMM. ETA = 0.54529 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24783E+00 :EFG021: EFG = 0.01206 *10**21 V / m**2 V20 TOT/SRF= -0.00527 -0.00005 V22 TOT/SRF= 0.00361 0.00005 V22M TOT/SRF= 0.00827 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00666 0.00827 0.00000 0.01206 0.00000 0.00000 0.00827 -0.00057 0.00000 0.00000 -0.00598 0.00000 0.00000 0.00000 -0.00609 0.00000 0.00000 -0.00609 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6543 0.0000 0.6543 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 33.2 :ETA021: ASYMM. ETA = 0.00891 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24822E+00 :EFG022: EFG = -0.01172 *10**21 V / m**2 V20 TOT/SRF= 0.00435 0.00006 V22 TOT/SRF= -0.00400 -0.00005 V22M TOT/SRF= 0.00830 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00651 0.00830 0.00000 -0.01172 0.00000 0.00000 0.00830 0.00148 0.00000 0.00000 0.00670 0.00000 0.00000 0.00000 0.00503 0.00000 0.00000 0.00503 MAIN DIRECTIONS OF THE EFG 1.0000 0.6284 0.0000 -0.6284 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 32.1 :ETA022: ASYMM. ETA = 0.14261 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24799E+00 :EFG023: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00004 0.00001 V22 TOT/SRF= 0.00077 0.00002 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00079 -0.00004 0.00000 0.00079 0.00000 0.00000 -0.00004 -0.00074 0.00000 0.00000 -0.00074 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0243 0.0000 -0.0243 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 1.4 :ETA023: ASYMM. ETA = 0.88448 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24807E+00 :EFG024: EFG = 0.00174 *10**21 V / m**2 V20 TOT/SRF= -0.00107 -0.00001 V22 TOT/SRF= -0.00112 -0.00001 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 -0.00004 0.00000 -0.00050 0.00000 0.00000 -0.00004 0.00174 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 -0.00124 0.00000 0.00000 -0.00124 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0169 0.0000 0.0169 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 1.0 :ETA024: ASYMM. ETA = 0.42173 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.217 0.013 0.217 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.227 0.012 -0.227 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 2.793 0.000 0.000 -2.793 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.809 0.000 0.000 -2.809 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.020 0.000 0.000 0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.021 0.000 0.000 0.021 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.087 -0.079 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.877 0.877 0.030 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.398 -0.396 0.035 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.082 0.073 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 1.365 0.000 0.000 1.365 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.417 0.000 0.000 -0.417 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.171 0.000 0.000 0.171 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.207 0.000 0.000 -0.207 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.057 0.000 0.000 0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.057 0.000 0.000 -0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.255 -0.255 -0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.170 0.170 -0.006 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.655 -0.553 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.646 0.542 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.070 -0.070 0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.054 0.054 0.005 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662605E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662605E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986518E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986518E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986699E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986699E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986125E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986125E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222959E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222959E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209387E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209387E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212672E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212672E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212669E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212669E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215943E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215943E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215943E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215943E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216622E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216622E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209915E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209915E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212732E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212732E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213469E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213469E-04 :DEN : DENSITY INTEGRAL = -17782.20315539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377030 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 -3.7371644 -3.7371537 -3.7371444 :EIG00011: -3.7371413 -3.7371410 -3.7371372 -3.7371367 -3.7371350 :EIG00016: -3.7371337 -3.7371314 -3.7371305 -3.7371284 -3.7371282 :EIG00021: -3.7371268 -3.7371268 -3.7371198 -3.7371191 -3.7371060 :EIG00026: -3.7370380 -3.7370352 -3.7370335 -3.7370331 -3.7370201 :EIG00031: -3.7370169 -3.7364955 -1.6744188 -1.6744065 -1.6743801 :EIG00036: -1.6742814 -1.6741145 -1.6741106 -1.6740835 -1.6740219 :EIG00041: -1.6739995 -1.6739992 -1.6739960 -1.6739798 -1.6739524 :EIG00046: -1.6739293 -1.6738925 -1.6738631 -1.6738429 -1.6738351 :EIG00051: -1.6737983 -1.6737913 -1.6737887 -1.6737605 -1.6737563 :EIG00056: -1.6737543 -1.6737406 -1.6737356 -1.6736972 -1.6736882 :EIG00061: -1.6734576 -1.6734531 -1.6734164 -1.6733828 -1.6733806 :EIG00066: -1.6733781 -1.6733738 -1.6733704 -1.6733561 -1.6733265 :EIG00071: -1.6732967 -1.6732929 -1.6732647 -1.6732314 -1.6732244 :EIG00076: -1.6731803 -1.6731724 -1.6731321 -1.6731194 -1.6731187 :EIG00081: -1.6731110 -1.6731083 -1.6730936 -1.6730934 -1.6730722 :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728375 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 :EIG00116: -1.6727442 -1.6727222 -1.6727162 -1.6727099 -1.6727005 :EIG00121: -1.6726898 -1.6726677 -1.6726381 -1.6726243 -1.6725906 :EIG00126: -1.6724028 -1.6723757 -1.6723717 -1.0635792 -1.0565192 :EIG00131: -1.0565029 -1.0564853 -1.0511414 -1.0511207 -1.0511017 :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 :EIG00166: -0.2512518 -0.2512468 -0.2491354 -0.2491315 -0.2491272 :EIG00171: -0.2484466 -0.2484448 -0.2484332 -0.2484292 -0.2484205 :EIG00176: -0.2484158 -0.2405735 -0.2405654 -0.2405565 -0.2405533 :EIG00181: -0.2405447 -0.2405358 -0.2378868 -0.2378776 -0.2378683 :EIG00186: -0.2334447 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813359 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 :EIG00216: -0.1791605 -0.1791594 -0.1791565 -0.1749244 -0.1749105 :EIG00221: -0.1748971 -0.1717552 -0.1717361 -0.1717198 -0.1693546 :EIG00226: -0.1693390 -0.1693236 -0.1678152 -0.1678122 -0.1678107 :EIG00231: -0.1667490 -0.1667319 -0.1667178 -0.1664247 -0.1654515 :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358191 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 :EIG00266: 0.4179056 0.4179079 0.4186337 0.4187207 0.4188051 :EIG00271: 0.4272685 0.4272805 0.4273101 0.4525479 0.4525782 :EIG00276: 0.4526428 0.4526453 0.4527151 0.4527352 0.4770153 :EIG00281: 0.4770468 0.4770929 0.4775354 0.4775953 0.4776450 :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 :EIG00316: 0.5848094 0.5849299 0.5849452 0.5849470 0.5849677 :EIG00321: 0.5850746 0.5938240 0.5938366 0.5938707 0.5957496 :EIG00326: 0.5957640 0.5958531 0.5958566 0.5959492 0.5959615 :EIG00331: 0.6022366 0.6022765 0.6023081 0.6045090 0.6123193 :EIG00336: 0.6123297 0.6123435 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 :EIG00366: 0.7269833 0.7269917 0.7270093 0.7270861 0.7292456 :EIG00371: 0.7292669 0.7292821 0.7378246 0.7378692 0.7379017 :EIG00376: 0.7379028 0.7379600 0.7380055 0.7613636 0.7613669 :EIG00381: 0.7613728 0.7764044 0.7764407 0.7764694 0.7941684 :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 :EIG00416: 0.9050368 0.9231239 0.9231250 0.9271262 0.9271991 :EIG00421: 0.9273102 0.9274258 0.9274322 0.9274441 0.9395862 :EIG00426: 0.9396421 0.9397126 0.9530493 0.9530663 0.9530848 :EIG00431: 0.9582300 1.0124888 1.0199034 1.0199109 1.0199397 :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 :EIG00466: 1.0701422 1.0701579 1.0701617 1.0804560 1.0804796 :EIG00471: 1.0805011 1.0930694 1.0931054 1.0931385 1.0951326 :EIG00476: 1.0998907 1.0999094 1.0999313 1.1062444 1.1063085 :EIG00481: 1.1063538 1.1287007 1.1287517 1.1288009 1.1318482 :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495804 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 :EIG00516: 1.2182442 1.2182683 1.2185726 1.2186166 1.2186469 :EIG00521: 1.2397505 1.2397789 1.2398137 1.2453907 1.2454480 :EIG00526: 1.2455006 1.2483874 1.2484544 1.2485275 1.2614043 :EIG00531: 1.2615454 1.2615535 1.2615569 1.2615584 1.2617049 :EIG00536: 1.2670728 1.2671024 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 :EIG00566: 1.3436265 1.3436366 1.3514122 1.3514178 1.3514191 :EIG00571: 1.3559709 1.3559951 1.3560189 1.3747091 1.3748209 :EIG00576: 1.3749352 1.4031113 1.4031384 1.4031921 1.4032063 :EIG00581: 1.4032395 1.4032439 1.4034605 1.4034760 1.4035154 :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757227 :EIG00616: 1.4962960 1.4964051 1.4965079 1.5147058 1.5147822 :EIG00621: 1.5148495 1.5179095 1.5179412 1.5179517 1.5184257 :EIG00626: 1.5184548 1.5184702 1.5365310 1.5365470 1.5366329 :EIG00631: 1.5366466 1.5367054 1.5367389 1.5596206 1.5596831 :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 :EIG00666: 1.6484445 1.6484647 1.6501858 1.6502107 1.6502513 :EIG00671: 1.6703223 1.6703511 1.6703870 1.6725871 1.6726053 :EIG00676: 1.6726947 1.6727060 1.6728030 1.6728129 1.6894669 :EIG00681: 1.6998900 1.6998941 1.7092823 1.7092963 1.7093812 :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 :EIG00716: 1.8154397 1.8154954 1.8155451 1.8161357 1.8161589 :EIG00721: 1.8161609 1.8229677 1.8230047 1.8230361 1.8246458 :EIG00726: 1.8246517 1.8246682 1.8287648 1.8287661 1.8288024 :EIG00731: 1.8288062 1.8288347 1.8288515 1.8385692 1.8385710 :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 :EIG00766: 1.9244063 1.9244204 1.9244379 1.9323062 1.9323867 :EIG00771: 1.9324837 1.9341816 1.9341819 1.9355722 1.9355750 :EIG00776: 1.9356156 1.9356182 1.9356652 1.9356739 1.9548831 :EIG00781: 1.9549363 1.9549555 1.9549583 1.9549690 1.9550286 :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 :EIG00816: 2.0735705 2.0735813 2.0778270 2.0778524 2.0778725 :EIG00821: 2.0798081 2.0798206 2.0798489 2.0812228 2.0812580 :EIG00826: 2.0812894 2.0910450 2.0910936 2.0911349 2.0911395 :EIG00831: 2.0911616 2.0912347 2.1074507 2.1074608 2.1074751 :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 :EIG00866: 2.1817642 2.1817982 2.1919424 2.1919684 2.1920277 :EIG00871: 2.1920318 2.1920943 2.1921133 2.2029117 2.2030033 :EIG00876: 2.2030909 2.2053267 2.2054349 2.2055448 2.2202827 :EIG00881: 2.2203402 2.2203930 2.2334577 2.2335087 2.2335588 :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 :EIG00916: 2.3000565 2.3000867 2.3001791 2.3001824 2.3002753 :EIG00921: 2.3003047 2.3094470 2.3094971 2.3095005 2.3274783 :EIG00926: 2.3274834 2.3274943 2.3439584 2.3440034 2.3440483 :EIG00931: 2.3706640 2.3707968 2.3709197 2.3756462 2.3756797 :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 :EIG00966: 2.4238112 2.4312941 2.4313030 2.4313301 2.4313400 :EIG00971: 2.4313748 2.4313767 2.4376255 2.4376417 2.4376779 :EIG00976: 2.4376833 2.4377186 2.4377297 2.4383411 2.4383428 :EIG00981: 2.4383774 2.4694054 2.4694569 2.4694993 2.4695007 :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888757 :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154535 -0.154535 2.00000000 :BAN00247: 247 -0.154519 -0.154519 2.00000000 :BAN00248: 248 -0.154504 -0.154504 2.00000000 :BAN00249: 249 -0.153840 -0.153840 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153755 -0.153755 2.00000000 :BAN00252: 252 -0.151677 -0.151677 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151646 -0.151646 2.00000000 :BAN00255: 255 -0.143225 -0.143225 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263335 0.263335 0.00000000 :BAN00258: 258 0.335819 0.335819 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335970 0.335970 0.00000000 :BAN00261: 261 0.381410 0.381410 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00035 0.00004 0.00012 0.00023 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00072 0.00004 -0.00045 -0.00027 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 :POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 :POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R :VZZ005: -0.00046 0.00093 -0.00047 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R :VZZ006: 0.00026 -0.00113 0.00086 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 :POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 :POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00011 0.00001 -0.00009 0.00019 2.500 :POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00013 -0.00314 -0.00006 0.00019 2.500 :POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00011 -0.00008 -0.00010 0.00020 2.500 :POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00011 -0.00001 -0.00009 0.00020 2.500 :POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 :POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ015: -0.00019 -0.00004 0.00023 2.500 :POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ016: -0.00019 -0.00005 0.00024 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 :POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 :POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00072 -0.00383 0.00038 0.00034 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ020: -0.00070 0.00123 0.00035 0.00035 2.500 :POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00657 0.00817 -0.00054 -0.00603 2.500 :POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: -0.00642 0.00820 0.00146 0.00496 2.500 :POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00078 -0.00004 -0.00072 -0.00006 2.500 :POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: -0.00049 -0.00004 0.00172 -0.00123 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.208941554 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 0.060 -0.003 -0.060 0.000 :1S 001: 1S -75.535277696 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.063 -0.003 0.063 0.000 :1S 002: 1S -75.535055231 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 1.115 0.000 0.000 1.115 :1S 003: 1S -75.535747155 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1.130 0.000 0.000 1.130 :1S 004: 1S -75.534477379 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.006 0.000 0.000 -0.006 :1S 005: 1S -75.535283917 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.006 0.000 0.000 -0.006 :1S 006: 1S -75.535048053 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.000 0.000 0.000 0.000 :1S 007: 1S -75.535240258 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.000 0.000 0.000 0.000 :1S 008: 1S -75.535196449 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.022 0.022 -0.005 0.000 :1S 009: 1S -75.535217147 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.267 -0.267 -0.003 0.000 :1S 010: 1S -75.535216876 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.114 0.114 -0.005 0.000 :1S 011: 1S -75.535215829 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.021 -0.020 -0.005 0.000 :1S 012: 1S -75.535217362 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 2.480 0.000 0.000 -2.480 :1S 013: 1S -201.646067541 Ry :2S 013: 2S -18.028637477 Ry :2PP013: 2P* -13.622256892 Ry :2P 013: 2P -13.497586813 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.455 0.000 0.000 0.455 :1S 014: 1S -201.646071924 Ry :2S 014: 2S -18.028641167 Ry :2PP014: 2P* -13.622260656 Ry :2P 014: 2P -13.497590572 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.186 0.000 0.000 -0.186 :1S 015: 1S -201.646074485 Ry :2S 015: 2S -18.028643724 Ry :2PP015: 2P* -13.622263210 Ry :2P 015: 2P -13.497593126 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.225 0.000 0.000 0.225 :1S 016: 1S -201.646074207 Ry :2S 016: 2S -18.028643443 Ry :2PP016: 2P* -13.622262929 Ry :2P 016: 2P -13.497592845 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.062 0.000 0.000 -0.062 :1S 017: 1S -201.646077205 Ry :2S 017: 2S -18.028646444 Ry :2PP017: 2P* -13.622265927 Ry :2P 017: 2P -13.497595843 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.062 0.000 0.000 0.062 :1S 018: 1S -201.646077011 Ry :2S 018: 2S -18.028646248 Ry :2PP018: 2P* -13.622265732 Ry :2P 018: 2P -13.497595648 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.277 0.277 0.005 0.000 :1S 019: 1S -201.646077295 Ry :2S 019: 2S -18.028646499 Ry :2PP019: 2P* -13.622265988 Ry :2P 019: 2P -13.497595904 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.184 -0.184 0.007 0.000 :1S 020: 1S -201.646076771 Ry :2S 020: 2S -18.028645972 Ry :2PP020: 2P* -13.622265462 Ry :2P 020: 2P -13.497595378 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.738 0.623 0.396 0.000 :1S 021: 1S -201.646261419 Ry :2S 021: 2S -18.028832428 Ry :2PP021: 2P* -13.622451724 Ry :2P 021: 2P -13.497781651 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.721 -0.602 0.397 0.000 :1S 022: 1S -201.645872550 Ry :2S 022: 2S -18.028441161 Ry :2PP022: 2P* -13.622060707 Ry :2P 022: 2P -13.497390620 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.082 0.082 -0.005 0.000 :1S 023: 1S -201.646105987 Ry :2S 023: 2S -18.028676376 Ry :2PP023: 2P* -13.622295736 Ry :2P 023: 2P -13.497625659 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.052 -0.052 -0.005 0.000 :1S 024: 1S -201.646030359 Ry :2S 024: 2S -18.028599757 Ry :2PP024: 2P* -13.622219221 Ry :2P 024: 2P -13.497549138 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044757 0.000000 823.018011 873.062768 :RTO002: 2 50.047315 0.000000 823.017862 873.065177 :RTO003: 3 50.048126 0.000000 823.017852 873.065978 :RTO004: 4 50.047635 0.000000 823.017812 873.065447 :RTO005: 5 50.044803 0.000000 823.018013 873.062816 :RTO006: 6 50.047279 0.000000 823.017868 873.065147 :RTO007: 7 50.044409 0.000000 823.018036 873.062445 :RTO008: 8 50.044012 0.000000 823.018059 873.062071 :RTO009: 9 50.044196 0.000000 823.018048 873.062244 :RTO010: 10 50.044191 0.000000 823.018049 873.062240 :RTO011: 11 50.044183 0.000000 823.018049 873.062232 :RTO012: 12 50.044198 0.000000 823.018048 873.062246 :RTO013: 13 25.473609 0.000000 3536.577559 3562.051169 :RTO014: 14 25.473608 0.000000 3536.577567 3562.051175 :RTO015: 15 25.473586 0.000000 3536.577568 3562.051153 :RTO016: 16 25.473586 0.000000 3536.577568 3562.051153 :RTO017: 17 25.473563 0.000000 3536.577568 3562.051131 :RTO018: 18 25.473563 0.000000 3536.577568 3562.051131 :RTO019: 19 25.473585 0.000000 3536.577568 3562.051154 :RTO020: 20 25.473585 0.000000 3536.577568 3562.051153 :RTO021: 21 25.473523 0.000000 3536.577549 3562.051072 :RTO022: 22 25.473582 0.000000 3536.577575 3562.051157 :RTO023: 23 25.473544 0.000000 3536.577556 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003248 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003180 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003213 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003174 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000001 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000001 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000001 for atom 2 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.172D-07 0.188D-07 0.227D-07 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 9.868E-07 % :CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 1.034E-07 % :INFO : Dynamic rescale 9.644E+00 1.000E-01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.368D-01 0.200D+00 0.196D+00 0.368D-01 :DIRM : MEMORY 1/8 RESCALE 9.64 RED 0.950 PRED 1.000 NEXT 0.509 COND 1.00E+00 :DIRP : |BROYD|= 1.794E-07 |PRATT|= 1.243E-08 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 2.530E-07 |PRATT|= 1.754E-08 ANGLE= 0.2 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003180 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.157 0.010 0.157 0.000 partial forces :FOR002: 2.ATOM 0.164 0.009 -0.164 0.000 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 -1.678 partial forces :FOR004: 4.ATOM 1.679 0.000 0.000 -1.679 partial forces :FOR005: 5.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR006: 6.ATOM 0.015 0.000 0.000 0.015 partial forces :FOR007: 7.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR008: 8.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR009: 9.ATOM 0.065 -0.057 0.031 0.000 partial forces :FOR010: 10.ATOM 0.611 0.610 0.027 0.000 partial forces :FOR011: 11.ATOM 0.284 -0.282 0.030 0.000 partial forces :FOR012: 12.ATOM 0.061 0.053 0.031 0.000 partial forces :FOR013: 13.ATOM 1.115 0.000 0.000 -1.115 partial forces :FOR014: 14.ATOM 0.038 0.000 0.000 0.038 partial forces :FOR015: 15.ATOM 0.015 0.000 0.000 -0.015 partial forces :FOR016: 16.ATOM 0.018 0.000 0.000 0.018 partial forces :FOR017: 17.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR018: 18.ATOM 0.005 0.000 0.000 0.005 partial forces :FOR019: 19.ATOM 0.022 0.022 0.001 0.000 partial forces :FOR020: 20.ATOM 0.014 -0.014 0.001 0.000 partial forces :FOR021: 21.ATOM 0.083 0.070 0.045 0.000 partial forces :FOR022: 22.ATOM 0.076 -0.060 0.046 0.000 partial forces :FOR023: 23.ATOM 0.012 0.012 -0.001 0.000 partial forces :FOR024: 24.ATOM 0.002 0.002 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.010 -0.111 -0.111 partial forces :FCA002: 2.ATOM -0.009 0.116 0.116 partial forces :FCA003: 3.ATOM -1.678 0.000 0.000 partial forces :FCA004: 4.ATOM -1.679 0.000 0.000 partial forces :FCA005: 5.ATOM 0.014 0.000 0.000 partial forces :FCA006: 6.ATOM 0.015 0.000 0.000 partial forces :FCA007: 7.ATOM -0.001 0.000 0.000 partial forces :FCA008: 8.ATOM -0.001 0.000 0.000 partial forces :FCA009: 9.ATOM -0.057 0.031 0.000 partial forces :FCA010: 10.ATOM 0.610 0.027 0.000 partial forces :FCA011: 11.ATOM -0.282 0.030 0.000 partial forces :FCA012: 12.ATOM 0.053 0.031 0.000 partial forces :FCA013: 13.ATOM -1.115 0.000 0.000 partial forces :FCA014: 14.ATOM 0.038 0.000 0.000 partial forces :FCA015: 15.ATOM -0.015 0.000 0.000 partial forces :FCA016: 16.ATOM 0.018 0.000 0.000 partial forces :FCA017: 17.ATOM -0.005 0.000 0.000 partial forces :FCA018: 18.ATOM 0.005 0.000 0.000 partial forces :FCA019: 19.ATOM -0.022 -0.001 -0.001 partial forces :FCA020: 20.ATOM 0.014 -0.001 -0.001 partial forces :FCA021: 21.ATOM 0.045 0.000 0.070 partial forces :FCA022: 22.ATOM 0.046 0.000 -0.060 partial forces :FCA023: 23.ATOM -0.001 0.000 0.012 partial forces :FCA024: 24.ATOM 0.000 0.000 0.002 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.010000000 -0.111015765 -0.111015765 partial forces :FGL002: 2.ATOM -0.009000000 0.115965512 0.115965512 partial forces :FGL003: 3.ATOM -1.678000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM -1.679000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.015000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL008: 8.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL009: 9.ATOM -0.057000000 0.031000000 0.000000000 partial forces :FGL010: 10.ATOM 0.610000000 0.027000000 0.000000000 partial forces :FGL011: 11.ATOM -0.282000000 0.030000000 0.000000000 partial forces :FGL012: 12.ATOM 0.053000000 0.031000000 0.000000000 partial forces :FGL013: 13.ATOM -1.115000000 0.000000000 0.000000000 partial forces :FGL014: 14.ATOM 0.038000000 0.000000000 0.000000000 partial forces :FGL015: 15.ATOM -0.015000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.018000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM -0.005000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.005000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM -0.022000000 -0.000707107 -0.000707107 partial forces :FGL020: 20.ATOM 0.014000000 -0.000707107 -0.000707107 partial forces :FGL021: 21.ATOM 0.045000000 0.000000000 0.070000000 partial forces :FGL022: 22.ATOM 0.046000000 0.000000000 -0.060000000 partial forces :FGL023: 23.ATOM -0.001000000 0.000000000 0.012000000 partial forces :FGL024: 24.ATOM 0.000000000 0.000000000 0.002000000 partial forces --------- :ITE029: 29. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16074E+00 :EFG001: EFG = -0.00042 *10**21 V / m**2 V20 TOT/SRF= 0.00022 0.00002 V22 TOT/SRF= -0.00029 -0.00006 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00042 0.00006 0.00000 -0.00042 0.00000 0.00000 0.00006 0.00016 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0975 0.0000 -0.0975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 5.6 :ETA001: ASYMM. ETA = 0.19553 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16089E+00 :EFG002: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00025 -0.00002 V22 TOT/SRF= 0.00064 0.00005 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00006 0.00000 0.00079 0.00000 0.00000 0.00006 -0.00049 0.00000 0.00000 -0.00049 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0449 0.0000 0.0449 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 2.6 :ETA002: ASYMM. ETA = 0.25418 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16039E+00 :EFG003: EFG = 0.01566 *10**21 V / m**2 V20 TOT/SRF= 0.01356 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 0.01566 0.00000 0.00000 0.01566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16127E+00 :EFG004: EFG = -0.01559 *10**21 V / m**2 V20 TOT/SRF= -0.01350 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 -0.01559 0.00000 0.00000 -0.01559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16074E+00 :EFG005: EFG = 0.00104 *10**21 V / m**2 V20 TOT/SRF= -0.00047 -0.00007 V22 TOT/SRF= -0.00077 -0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 0.00104 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 -0.00055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.04696 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16091E+00 :EFG006: EFG = -0.00123 *10**21 V / m**2 V20 TOT/SRF= 0.00081 0.00006 V22 TOT/SRF= 0.00077 0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 0.00093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.51261 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16079E+00 :EFG007: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 0.0 :ETA007: ASYMM. ETA = 0.00000 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16085E+00 :EFG008: EFG = 0.00044 *10**21 V / m**2 V20 TOT/SRF= 0.00038 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 0.00044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00000 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00002 0.00000 -0.00012 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.5480 0.0000 -0.5480 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 28.7 :ETA009: ASYMM. ETA = 0.19857 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = -0.00341 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= -0.00331 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00013 -0.00331 0.00000 -0.00341 0.00000 0.00000 -0.00331 -0.00006 0.00000 0.00000 0.00322 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9896 0.0000 0.9896 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.7 :ETA010: ASYMM. ETA = 0.88793 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00008 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00008 0.00000 -0.00018 0.00000 0.00000 -0.00008 -0.00010 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9336 0.0000 0.9336 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 43.0 :ETA011: ASYMM. ETA = 0.81063 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00002 0.00000 -0.00012 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5508 0.0000 0.5508 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 28.8 :ETA012: ASYMM. ETA = 0.21763 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24803E+00 :EFG013: EFG = 0.00000 *10**21 V / m**2 V20 TOT/SRF= 0.00000 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 0.0 :ETA013: ASYMM. ETA = 0.00000 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24803E+00 :EFG014: EFG = 0.00051 *10**21 V / m**2 V20 TOT/SRF= 0.00044 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 0.0 :ETA014: ASYMM. ETA = 0.00000 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24803E+00 :EFG015: EFG = 0.00023 *10**21 V / m**2 V20 TOT/SRF= 0.00020 0.00000 V22 TOT/SRF= -0.00008 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.65819 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24803E+00 :EFG016: EFG = 0.00024 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= -0.00007 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.59313 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24802E+00 :EFG017: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.00000 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24802E+00 :EFG018: EFG = -0.00002 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.00000 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24802E+00 :EFG019: EFG = -0.00410 *10**21 V / m**2 V20 TOT/SRF= 0.00029 0.00000 V22 TOT/SRF= -0.00055 0.00000 V22M TOT/SRF= -0.00389 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00072 -0.00389 0.00000 -0.00410 0.00000 0.00000 -0.00389 0.00038 0.00000 0.00000 0.00376 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 0.00034 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8692 0.0000 0.8692 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 41.0 :ETA019: ASYMM. ETA = 0.83564 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24802E+00 :EFG020: EFG = -0.00153 *10**21 V / m**2 V20 TOT/SRF= 0.00030 0.00000 V22 TOT/SRF= -0.00052 0.00000 V22M TOT/SRF= 0.00125 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00069 0.00125 0.00000 -0.00153 0.00000 0.00000 0.00125 0.00035 0.00000 0.00000 0.00118 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 0.00035 MAIN DIRECTIONS OF THE EFG 1.0000 0.6664 0.0000 -0.6664 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 33.7 :ETA020: ASYMM. ETA = 0.54540 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24783E+00 :EFG021: EFG = 0.01206 *10**21 V / m**2 V20 TOT/SRF= -0.00527 -0.00005 V22 TOT/SRF= 0.00361 0.00005 V22M TOT/SRF= 0.00827 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00666 0.00827 0.00000 0.01206 0.00000 0.00000 0.00827 -0.00057 0.00000 0.00000 -0.00598 0.00000 0.00000 0.00000 -0.00609 0.00000 0.00000 -0.00609 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6543 0.0000 0.6543 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 33.2 :ETA021: ASYMM. ETA = 0.00892 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24822E+00 :EFG022: EFG = -0.01172 *10**21 V / m**2 V20 TOT/SRF= 0.00435 0.00006 V22 TOT/SRF= -0.00400 -0.00005 V22M TOT/SRF= 0.00830 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00651 0.00830 0.00000 -0.01172 0.00000 0.00000 0.00830 0.00148 0.00000 0.00000 0.00670 0.00000 0.00000 0.00000 0.00503 0.00000 0.00000 0.00503 MAIN DIRECTIONS OF THE EFG 1.0000 0.6284 0.0000 -0.6284 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 32.1 :ETA022: ASYMM. ETA = 0.14254 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24799E+00 :EFG023: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00004 0.00001 V22 TOT/SRF= 0.00077 0.00002 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00079 -0.00004 0.00000 0.00079 0.00000 0.00000 -0.00004 -0.00074 0.00000 0.00000 -0.00074 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0243 0.0000 -0.0243 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 1.4 :ETA023: ASYMM. ETA = 0.88438 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24807E+00 :EFG024: EFG = 0.00174 *10**21 V / m**2 V20 TOT/SRF= -0.00107 -0.00001 V22 TOT/SRF= -0.00112 -0.00001 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 -0.00004 0.00000 -0.00050 0.00000 0.00000 -0.00004 0.00174 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 -0.00124 0.00000 0.00000 -0.00124 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0169 0.0000 0.0169 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 1.0 :ETA024: ASYMM. ETA = 0.42135 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.217 0.013 0.217 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.227 0.012 -0.227 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 2.793 0.000 0.000 -2.793 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.809 0.000 0.000 -2.809 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.020 0.000 0.000 0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.021 0.000 0.000 0.021 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.087 -0.079 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.877 0.877 0.030 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.398 -0.396 0.035 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.082 0.073 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 1.365 0.000 0.000 1.365 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.417 0.000 0.000 -0.417 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.171 0.000 0.000 0.171 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.207 0.000 0.000 -0.207 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.057 0.000 0.000 0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.058 0.000 0.000 -0.058 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.255 -0.255 -0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.170 0.170 -0.006 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.655 -0.553 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.646 0.542 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.070 -0.070 0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.054 0.054 0.005 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662604E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662604E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986519E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986519E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986700E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986700E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986125E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986125E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222958E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222958E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209386E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209386E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212670E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212670E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212667E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212667E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215941E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215941E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215941E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215941E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216621E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216621E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209916E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209916E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212730E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212730E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213470E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213470E-04 :DEN : DENSITY INTEGRAL = -17782.20315480 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377031 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 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-1.6730934 -1.6730722 :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728375 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 :EIG00116: -1.6727442 -1.6727222 -1.6727162 -1.6727099 -1.6727005 :EIG00121: -1.6726898 -1.6726677 -1.6726381 -1.6726243 -1.6725906 :EIG00126: -1.6724028 -1.6723757 -1.6723716 -1.0635792 -1.0565192 :EIG00131: -1.0565029 -1.0564854 -1.0511414 -1.0511207 -1.0511017 :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 :EIG00166: -0.2512518 -0.2512468 -0.2491354 -0.2491315 -0.2491272 :EIG00171: -0.2484466 -0.2484448 -0.2484332 -0.2484292 -0.2484205 :EIG00176: -0.2484158 -0.2405735 -0.2405654 -0.2405565 -0.2405533 :EIG00181: -0.2405448 -0.2405358 -0.2378868 -0.2378776 -0.2378683 :EIG00186: -0.2334448 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813360 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 :EIG00216: -0.1791605 -0.1791594 -0.1791565 -0.1749244 -0.1749105 :EIG00221: -0.1748971 -0.1717552 -0.1717361 -0.1717198 -0.1693546 :EIG00226: -0.1693390 -0.1693236 -0.1678152 -0.1678122 -0.1678107 :EIG00231: -0.1667490 -0.1667319 -0.1667178 -0.1664247 -0.1654515 :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358190 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 :EIG00266: 0.4179056 0.4179079 0.4186337 0.4187207 0.4188051 :EIG00271: 0.4272685 0.4272805 0.4273101 0.4525479 0.4525782 :EIG00276: 0.4526428 0.4526453 0.4527151 0.4527352 0.4770153 :EIG00281: 0.4770468 0.4770929 0.4775354 0.4775953 0.4776450 :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 :EIG00316: 0.5848094 0.5849299 0.5849452 0.5849470 0.5849677 :EIG00321: 0.5850746 0.5938240 0.5938366 0.5938707 0.5957496 :EIG00326: 0.5957640 0.5958531 0.5958566 0.5959492 0.5959615 :EIG00331: 0.6022366 0.6022765 0.6023081 0.6045090 0.6123193 :EIG00336: 0.6123297 0.6123434 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 :EIG00366: 0.7269833 0.7269917 0.7270093 0.7270861 0.7292456 :EIG00371: 0.7292669 0.7292821 0.7378246 0.7378692 0.7379017 :EIG00376: 0.7379028 0.7379600 0.7380055 0.7613636 0.7613669 :EIG00381: 0.7613728 0.7764044 0.7764407 0.7764694 0.7941684 :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 :EIG00416: 0.9050368 0.9231239 0.9231250 0.9271261 0.9271991 :EIG00421: 0.9273102 0.9274258 0.9274322 0.9274441 0.9395862 :EIG00426: 0.9396421 0.9397126 0.9530493 0.9530663 0.9530848 :EIG00431: 0.9582300 1.0124888 1.0199034 1.0199109 1.0199397 :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 :EIG00466: 1.0701422 1.0701579 1.0701617 1.0804560 1.0804796 :EIG00471: 1.0805011 1.0930694 1.0931054 1.0931385 1.0951326 :EIG00476: 1.0998907 1.0999094 1.0999313 1.1062444 1.1063085 :EIG00481: 1.1063538 1.1287007 1.1287517 1.1288009 1.1318482 :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495804 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 :EIG00516: 1.2182442 1.2182683 1.2185726 1.2186166 1.2186469 :EIG00521: 1.2397505 1.2397789 1.2398137 1.2453907 1.2454480 :EIG00526: 1.2455006 1.2483874 1.2484544 1.2485275 1.2614043 :EIG00531: 1.2615453 1.2615535 1.2615569 1.2615584 1.2617049 :EIG00536: 1.2670728 1.2671023 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 :EIG00566: 1.3436265 1.3436366 1.3514122 1.3514178 1.3514191 :EIG00571: 1.3559709 1.3559951 1.3560189 1.3747091 1.3748209 :EIG00576: 1.3749352 1.4031113 1.4031384 1.4031921 1.4032063 :EIG00581: 1.4032395 1.4032439 1.4034605 1.4034760 1.4035154 :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757227 :EIG00616: 1.4962960 1.4964051 1.4965079 1.5147058 1.5147822 :EIG00621: 1.5148495 1.5179095 1.5179412 1.5179517 1.5184257 :EIG00626: 1.5184548 1.5184702 1.5365310 1.5365470 1.5366329 :EIG00631: 1.5366466 1.5367054 1.5367389 1.5596206 1.5596831 :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 :EIG00666: 1.6484445 1.6484647 1.6501858 1.6502107 1.6502513 :EIG00671: 1.6703223 1.6703511 1.6703870 1.6725871 1.6726053 :EIG00676: 1.6726947 1.6727060 1.6728030 1.6728129 1.6894669 :EIG00681: 1.6998900 1.6998941 1.7092823 1.7092963 1.7093812 :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 :EIG00716: 1.8154397 1.8154954 1.8155451 1.8161357 1.8161589 :EIG00721: 1.8161609 1.8229677 1.8230047 1.8230361 1.8246458 :EIG00726: 1.8246517 1.8246682 1.8287648 1.8287661 1.8288024 :EIG00731: 1.8288062 1.8288347 1.8288515 1.8385692 1.8385710 :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 :EIG00766: 1.9244063 1.9244204 1.9244379 1.9323062 1.9323867 :EIG00771: 1.9324837 1.9341816 1.9341819 1.9355722 1.9355750 :EIG00776: 1.9356156 1.9356182 1.9356652 1.9356739 1.9548831 :EIG00781: 1.9549363 1.9549555 1.9549583 1.9549690 1.9550286 :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 :EIG00816: 2.0735705 2.0735813 2.0778270 2.0778524 2.0778725 :EIG00821: 2.0798081 2.0798206 2.0798489 2.0812228 2.0812580 :EIG00826: 2.0812894 2.0910450 2.0910936 2.0911349 2.0911395 :EIG00831: 2.0911616 2.0912347 2.1074507 2.1074608 2.1074751 :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 :EIG00866: 2.1817642 2.1817982 2.1919424 2.1919684 2.1920277 :EIG00871: 2.1920318 2.1920943 2.1921133 2.2029117 2.2030033 :EIG00876: 2.2030909 2.2053267 2.2054349 2.2055448 2.2202827 :EIG00881: 2.2203402 2.2203930 2.2334577 2.2335087 2.2335588 :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 :EIG00916: 2.3000565 2.3000867 2.3001791 2.3001824 2.3002753 :EIG00921: 2.3003047 2.3094470 2.3094971 2.3095005 2.3274783 :EIG00926: 2.3274834 2.3274943 2.3439584 2.3440034 2.3440483 :EIG00931: 2.3706640 2.3707968 2.3709197 2.3756462 2.3756797 :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 :EIG00966: 2.4238112 2.4312941 2.4313030 2.4313301 2.4313400 :EIG00971: 2.4313748 2.4313767 2.4376255 2.4376417 2.4376779 :EIG00976: 2.4376833 2.4377186 2.4377297 2.4383411 2.4383428 :EIG00981: 2.4383774 2.4694053 2.4694569 2.4694993 2.4695007 :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888757 :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154535 -0.154535 2.00000000 :BAN00247: 247 -0.154519 -0.154519 2.00000000 :BAN00248: 248 -0.154504 -0.154504 2.00000000 :BAN00249: 249 -0.153840 -0.153840 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153755 -0.153755 2.00000000 :BAN00252: 252 -0.151677 -0.151677 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151646 -0.151646 2.00000000 :BAN00255: 255 -0.143225 -0.143225 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263335 0.263335 0.00000000 :BAN00258: 258 0.335819 0.335819 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335970 0.335970 0.00000000 :BAN00261: 261 0.381410 0.381410 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00035 0.00004 0.00012 0.00023 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00072 0.00004 -0.00045 -0.00027 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 :POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 :POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R :VZZ005: -0.00046 0.00093 -0.00047 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R :VZZ006: 0.00026 -0.00113 0.00086 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 :POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 :POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00011 0.00001 -0.00009 0.00019 2.500 :POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00013 -0.00314 -0.00006 0.00019 2.500 :POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00011 -0.00008 -0.00010 0.00020 2.500 :POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00011 -0.00001 -0.00009 0.00020 2.500 :POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 :POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ015: -0.00019 -0.00004 0.00023 2.500 :POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ016: -0.00019 -0.00005 0.00024 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 :POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 :POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00072 -0.00383 0.00038 0.00034 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ020: -0.00070 0.00123 0.00035 0.00035 2.500 :POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00657 0.00817 -0.00054 -0.00603 2.500 :POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: -0.00642 0.00820 0.00146 0.00496 2.500 :POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00078 -0.00004 -0.00072 -0.00006 2.500 :POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: -0.00049 -0.00004 0.00172 -0.00123 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.208941182 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 0.060 -0.003 -0.060 0.000 :1S 001: 1S -75.535277702 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.063 -0.003 0.063 0.000 :1S 002: 1S -75.535055231 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 1.115 0.000 0.000 1.115 :1S 003: 1S -75.535747237 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1.130 0.000 0.000 1.130 :1S 004: 1S -75.534477334 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.006 0.000 0.000 -0.006 :1S 005: 1S -75.535283909 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.006 0.000 0.000 -0.006 :1S 006: 1S -75.535048042 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.000 0.000 0.000 0.000 :1S 007: 1S -75.535240256 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.000 0.000 0.000 0.000 :1S 008: 1S -75.535196423 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.022 0.022 -0.005 0.000 :1S 009: 1S -75.535217137 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.267 -0.267 -0.003 0.000 :1S 010: 1S -75.535216865 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.114 0.114 -0.005 0.000 :1S 011: 1S -75.535215818 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.021 -0.020 -0.005 0.000 :1S 012: 1S -75.535217351 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 2.481 0.000 0.000 -2.481 :1S 013: 1S -201.646067543 Ry :2S 013: 2S -18.028637481 Ry :2PP013: 2P* -13.622256896 Ry :2P 013: 2P -13.497586817 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.455 0.000 0.000 0.455 :1S 014: 1S -201.646071926 Ry :2S 014: 2S -18.028641171 Ry :2PP014: 2P* -13.622260659 Ry :2P 014: 2P -13.497590576 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.186 0.000 0.000 -0.186 :1S 015: 1S -201.646074483 Ry :2S 015: 2S -18.028643725 Ry :2PP015: 2P* -13.622263210 Ry :2P 015: 2P -13.497593126 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.225 0.000 0.000 0.225 :1S 016: 1S -201.646074205 Ry :2S 016: 2S -18.028643443 Ry :2PP016: 2P* -13.622262930 Ry :2P 016: 2P -13.497592846 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.063 0.000 0.000 -0.063 :1S 017: 1S -201.646077202 Ry :2S 017: 2S -18.028646445 Ry :2PP017: 2P* -13.622265928 Ry :2P 017: 2P -13.497595844 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.062 0.000 0.000 0.062 :1S 018: 1S -201.646077009 Ry :2S 018: 2S -18.028646250 Ry :2PP018: 2P* -13.622265733 Ry :2P 018: 2P -13.497595649 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.277 0.277 0.005 0.000 :1S 019: 1S -201.646077300 Ry :2S 019: 2S -18.028646504 Ry :2PP019: 2P* -13.622265994 Ry :2P 019: 2P -13.497595910 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.184 -0.184 0.007 0.000 :1S 020: 1S -201.646076775 Ry :2S 020: 2S -18.028645978 Ry :2PP020: 2P* -13.622265468 Ry :2P 020: 2P -13.497595383 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.738 0.623 0.396 0.000 :1S 021: 1S -201.646261442 Ry :2S 021: 2S -18.028832450 Ry :2PP021: 2P* -13.622451747 Ry :2P 021: 2P -13.497781674 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.721 -0.602 0.397 0.000 :1S 022: 1S -201.645872536 Ry :2S 022: 2S -18.028441151 Ry :2PP022: 2P* -13.622060697 Ry :2P 022: 2P -13.497390609 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.082 0.082 -0.005 0.000 :1S 023: 1S -201.646105993 Ry :2S 023: 2S -18.028676385 Ry :2PP023: 2P* -13.622295745 Ry :2P 023: 2P -13.497625668 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.052 -0.052 -0.005 0.000 :1S 024: 1S -201.646030359 Ry :2S 024: 2S -18.028599758 Ry :2PP024: 2P* -13.622219222 Ry :2P 024: 2P -13.497549139 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044757 0.000000 823.018011 873.062768 :RTO002: 2 50.047315 0.000000 823.017862 873.065177 :RTO003: 3 50.048127 0.000000 823.017852 873.065979 :RTO004: 4 50.047634 0.000000 823.017812 873.065446 :RTO005: 5 50.044803 0.000000 823.018013 873.062816 :RTO006: 6 50.047279 0.000000 823.017868 873.065147 :RTO007: 7 50.044409 0.000000 823.018036 873.062445 :RTO008: 8 50.044012 0.000000 823.018059 873.062071 :RTO009: 9 50.044196 0.000000 823.018049 873.062244 :RTO010: 10 50.044191 0.000000 823.018049 873.062240 :RTO011: 11 50.044183 0.000000 823.018049 873.062232 :RTO012: 12 50.044198 0.000000 823.018048 873.062246 :RTO013: 13 25.473609 0.000000 3536.577560 3562.051169 :RTO014: 14 25.473608 0.000000 3536.577567 3562.051175 :RTO015: 15 25.473586 0.000000 3536.577567 3562.051153 :RTO016: 16 25.473586 0.000000 3536.577568 3562.051153 :RTO017: 17 25.473563 0.000000 3536.577568 3562.051131 :RTO018: 18 25.473563 0.000000 3536.577568 3562.051131 :RTO019: 19 25.473585 0.000000 3536.577568 3562.051154 :RTO020: 20 25.473585 0.000000 3536.577568 3562.051153 :RTO021: 21 25.473523 0.000000 3536.577549 3562.051072 :RTO022: 22 25.473582 0.000000 3536.577575 3562.051157 :RTO023: 23 25.473544 0.000000 3536.577555 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003180 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 2 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.749D-08 0.987D-08 0.122D-07 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 4.691E-07 % :CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 5.125E-08 % :INFO : Dynamic rescale 9.766E+00 1.000E-01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Singular value 3.094E+00 Weight 9.955E-01 Projections -2.891E-08 4.089E-08 :INFO : Singular value 3.318E-06 Weight 2.570E-10 Projections -2.892E-08 -4.396E-14 :INFO : Bounds 0.737D-01 0.200D+00 0.100D+00 0.737D-01 :DIRM : MEMORY 2/8 RESCALE 9.77 RED 0.486 PRED 0.509 NEXT 1.000 COND 1.55E+00 :DIRP : |BROYD|= 3.305E-08 |PRATT|= 1.197E-08 ANGLE= 29.7 DEGREES :DIRB : |BROYD|= 4.479E-08 |PRATT|= 1.714E-08 ANGLE= 36.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.07E-01 GREED: 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220507 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.157 0.010 0.157 0.000 partial forces :FOR002: 2.ATOM 0.164 0.009 -0.164 0.000 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 -1.678 partial forces :FOR004: 4.ATOM 1.679 0.000 0.000 -1.679 partial forces :FOR005: 5.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR006: 6.ATOM 0.015 0.000 0.000 0.015 partial forces :FOR007: 7.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR008: 8.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR009: 9.ATOM 0.065 -0.057 0.031 0.000 partial forces :FOR010: 10.ATOM 0.611 0.610 0.027 0.000 partial forces :FOR011: 11.ATOM 0.284 -0.282 0.030 0.000 partial forces :FOR012: 12.ATOM 0.061 0.053 0.031 0.000 partial forces :FOR013: 13.ATOM 1.116 0.000 0.000 -1.116 partial forces :FOR014: 14.ATOM 0.038 0.000 0.000 0.038 partial forces :FOR015: 15.ATOM 0.015 0.000 0.000 -0.015 partial forces :FOR016: 16.ATOM 0.018 0.000 0.000 0.018 partial forces :FOR017: 17.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR018: 18.ATOM 0.004 0.000 0.000 0.004 partial forces :FOR019: 19.ATOM 0.022 0.022 0.001 0.000 partial forces :FOR020: 20.ATOM 0.014 -0.014 0.001 0.000 partial forces :FOR021: 21.ATOM 0.083 0.070 0.045 0.000 partial forces :FOR022: 22.ATOM 0.076 -0.060 0.046 0.000 partial forces :FOR023: 23.ATOM 0.012 0.012 -0.001 0.000 partial forces :FOR024: 24.ATOM 0.002 0.002 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.010 -0.111 -0.111 partial forces :FCA002: 2.ATOM -0.009 0.116 0.116 partial forces :FCA003: 3.ATOM -1.678 0.000 0.000 partial forces :FCA004: 4.ATOM -1.679 0.000 0.000 partial forces :FCA005: 5.ATOM 0.014 0.000 0.000 partial forces :FCA006: 6.ATOM 0.015 0.000 0.000 partial forces :FCA007: 7.ATOM -0.001 0.000 0.000 partial forces :FCA008: 8.ATOM -0.001 0.000 0.000 partial forces :FCA009: 9.ATOM -0.057 0.031 0.000 partial forces :FCA010: 10.ATOM 0.610 0.027 0.000 partial forces :FCA011: 11.ATOM -0.282 0.030 0.000 partial forces :FCA012: 12.ATOM 0.053 0.031 0.000 partial forces :FCA013: 13.ATOM -1.116 0.000 0.000 partial forces :FCA014: 14.ATOM 0.038 0.000 0.000 partial forces :FCA015: 15.ATOM -0.015 0.000 0.000 partial forces :FCA016: 16.ATOM 0.018 0.000 0.000 partial forces :FCA017: 17.ATOM -0.006 0.000 0.000 partial forces :FCA018: 18.ATOM 0.004 0.000 0.000 partial forces :FCA019: 19.ATOM -0.022 -0.001 -0.001 partial forces :FCA020: 20.ATOM 0.014 -0.001 -0.001 partial forces :FCA021: 21.ATOM 0.045 0.000 0.070 partial forces :FCA022: 22.ATOM 0.046 0.000 -0.060 partial forces :FCA023: 23.ATOM -0.001 0.000 0.012 partial forces :FCA024: 24.ATOM 0.000 0.000 0.002 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.010000000 -0.111015765 -0.111015765 partial forces :FGL002: 2.ATOM -0.009000000 0.115965512 0.115965512 partial forces :FGL003: 3.ATOM -1.678000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM -1.679000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.015000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL008: 8.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL009: 9.ATOM -0.057000000 0.031000000 0.000000000 partial forces :FGL010: 10.ATOM 0.610000000 0.027000000 0.000000000 partial forces :FGL011: 11.ATOM -0.282000000 0.030000000 0.000000000 partial forces :FGL012: 12.ATOM 0.053000000 0.031000000 0.000000000 partial forces :FGL013: 13.ATOM -1.116000000 0.000000000 0.000000000 partial forces :FGL014: 14.ATOM 0.038000000 0.000000000 0.000000000 partial forces :FGL015: 15.ATOM -0.015000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.018000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM -0.006000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.004000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM -0.022000000 -0.000707107 -0.000707107 partial forces :FGL020: 20.ATOM 0.014000000 -0.000707107 -0.000707107 partial forces :FGL021: 21.ATOM 0.045000000 0.000000000 0.070000000 partial forces :FGL022: 22.ATOM 0.046000000 0.000000000 -0.060000000 partial forces :FGL023: 23.ATOM -0.001000000 0.000000000 0.012000000 partial forces :FGL024: 24.ATOM 0.000000000 0.000000000 0.002000000 partial forces --------- :ITE030: 30. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16074E+00 :EFG001: EFG = -0.00042 *10**21 V / m**2 V20 TOT/SRF= 0.00022 0.00002 V22 TOT/SRF= -0.00029 -0.00006 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00042 0.00006 0.00000 -0.00042 0.00000 0.00000 0.00006 0.00016 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0975 0.0000 -0.0975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 5.6 :ETA001: ASYMM. ETA = 0.19554 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16089E+00 :EFG002: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00025 -0.00002 V22 TOT/SRF= 0.00064 0.00005 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00006 0.00000 0.00079 0.00000 0.00000 0.00006 -0.00049 0.00000 0.00000 -0.00049 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0449 0.0000 0.0449 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 2.6 :ETA002: ASYMM. ETA = 0.25418 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16039E+00 :EFG003: EFG = 0.01566 *10**21 V / m**2 V20 TOT/SRF= 0.01356 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 0.01566 0.00000 0.00000 0.01566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16127E+00 :EFG004: EFG = -0.01559 *10**21 V / m**2 V20 TOT/SRF= -0.01350 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 -0.01559 0.00000 0.00000 -0.01559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16074E+00 :EFG005: EFG = 0.00104 *10**21 V / m**2 V20 TOT/SRF= -0.00047 -0.00007 V22 TOT/SRF= -0.00077 -0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 0.00104 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 -0.00055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.04696 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16091E+00 :EFG006: EFG = -0.00123 *10**21 V / m**2 V20 TOT/SRF= 0.00081 0.00006 V22 TOT/SRF= 0.00077 0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 0.00093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.51261 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16079E+00 :EFG007: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 0.0 :ETA007: ASYMM. ETA = 0.00000 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16085E+00 :EFG008: EFG = 0.00044 *10**21 V / m**2 V20 TOT/SRF= 0.00038 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 0.00044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00000 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00002 0.00000 -0.00012 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.5479 0.0000 -0.5479 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 28.7 :ETA009: ASYMM. ETA = 0.19856 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = -0.00341 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= -0.00331 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00013 -0.00331 0.00000 -0.00341 0.00000 0.00000 -0.00331 -0.00006 0.00000 0.00000 0.00322 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9896 0.0000 0.9896 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.7 :ETA010: ASYMM. ETA = 0.88793 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00008 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00008 0.00000 -0.00018 0.00000 0.00000 -0.00008 -0.00010 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9336 0.0000 0.9336 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 43.0 :ETA011: ASYMM. ETA = 0.81064 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00002 0.00000 -0.00012 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5508 0.0000 0.5508 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 28.8 :ETA012: ASYMM. ETA = 0.21763 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24803E+00 :EFG013: EFG = 0.00000 *10**21 V / m**2 V20 TOT/SRF= 0.00000 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 0.0 :ETA013: ASYMM. ETA = 0.00000 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24803E+00 :EFG014: EFG = 0.00051 *10**21 V / m**2 V20 TOT/SRF= 0.00044 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 0.0 :ETA014: ASYMM. ETA = 0.00000 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24803E+00 :EFG015: EFG = 0.00023 *10**21 V / m**2 V20 TOT/SRF= 0.00020 0.00000 V22 TOT/SRF= -0.00008 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.65817 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24803E+00 :EFG016: EFG = 0.00024 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= -0.00007 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.59312 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24802E+00 :EFG017: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.00000 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24802E+00 :EFG018: EFG = -0.00002 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.00000 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24802E+00 :EFG019: EFG = -0.00410 *10**21 V / m**2 V20 TOT/SRF= 0.00029 0.00000 V22 TOT/SRF= -0.00055 0.00000 V22M TOT/SRF= -0.00389 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00072 -0.00389 0.00000 -0.00410 0.00000 0.00000 -0.00389 0.00038 0.00000 0.00000 0.00376 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 0.00034 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8692 0.0000 0.8692 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 41.0 :ETA019: ASYMM. ETA = 0.83565 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24802E+00 :EFG020: EFG = -0.00153 *10**21 V / m**2 V20 TOT/SRF= 0.00030 0.00000 V22 TOT/SRF= -0.00052 0.00000 V22M TOT/SRF= 0.00125 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00069 0.00125 0.00000 -0.00153 0.00000 0.00000 0.00125 0.00035 0.00000 0.00000 0.00118 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 0.00035 MAIN DIRECTIONS OF THE EFG 1.0000 0.6665 0.0000 -0.6665 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 33.7 :ETA020: ASYMM. ETA = 0.54542 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24783E+00 :EFG021: EFG = 0.01207 *10**21 V / m**2 V20 TOT/SRF= -0.00527 -0.00005 V22 TOT/SRF= 0.00361 0.00005 V22M TOT/SRF= 0.00827 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00666 0.00827 0.00000 0.01207 0.00000 0.00000 0.00827 -0.00057 0.00000 0.00000 -0.00598 0.00000 0.00000 0.00000 -0.00609 0.00000 0.00000 -0.00609 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6543 0.0000 0.6543 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 33.2 :ETA021: ASYMM. ETA = 0.00892 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24822E+00 :EFG022: EFG = -0.01172 *10**21 V / m**2 V20 TOT/SRF= 0.00435 0.00006 V22 TOT/SRF= -0.00400 -0.00005 V22M TOT/SRF= 0.00830 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00651 0.00830 0.00000 -0.01172 0.00000 0.00000 0.00830 0.00148 0.00000 0.00000 0.00670 0.00000 0.00000 0.00000 0.00503 0.00000 0.00000 0.00503 MAIN DIRECTIONS OF THE EFG 1.0000 0.6284 0.0000 -0.6284 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 32.1 :ETA022: ASYMM. ETA = 0.14253 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24799E+00 :EFG023: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00004 0.00001 V22 TOT/SRF= 0.00077 0.00002 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00079 -0.00004 0.00000 0.00079 0.00000 0.00000 -0.00004 -0.00074 0.00000 0.00000 -0.00074 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0243 0.0000 -0.0243 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 1.4 :ETA023: ASYMM. ETA = 0.88438 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24807E+00 :EFG024: EFG = 0.00174 *10**21 V / m**2 V20 TOT/SRF= -0.00107 -0.00001 V22 TOT/SRF= -0.00112 -0.00001 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 -0.00004 0.00000 -0.00050 0.00000 0.00000 -0.00004 0.00174 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 -0.00124 0.00000 0.00000 -0.00124 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0169 0.0000 0.0169 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 1.0 :ETA024: ASYMM. ETA = 0.42127 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.217 0.013 0.217 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.227 0.012 -0.227 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 2.793 0.000 0.000 -2.793 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.809 0.000 0.000 -2.809 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.020 0.000 0.000 0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.021 0.000 0.000 0.021 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.087 -0.079 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.877 0.877 0.030 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.398 -0.396 0.035 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.082 0.073 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 1.365 0.000 0.000 1.365 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.417 0.000 0.000 -0.417 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.171 0.000 0.000 0.171 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.207 0.000 0.000 -0.207 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.057 0.000 0.000 0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.058 0.000 0.000 -0.058 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.255 -0.255 -0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.170 0.170 -0.006 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.655 -0.553 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.646 0.542 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.070 -0.070 0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.054 0.054 0.005 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662604E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662604E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986519E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986519E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986700E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986700E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986125E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986125E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222957E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222957E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209385E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209385E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212670E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212670E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212667E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212667E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215941E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215941E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215941E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215941E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216620E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216620E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209917E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209917E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212730E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212730E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213470E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213470E-04 :DEN : DENSITY INTEGRAL = -17782.20315487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377031 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 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-1.6730934 -1.6730722 :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728374 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 :EIG00116: -1.6727442 -1.6727222 -1.6727162 -1.6727099 -1.6727005 :EIG00121: -1.6726898 -1.6726677 -1.6726381 -1.6726243 -1.6725906 :EIG00126: -1.6724028 -1.6723757 -1.6723716 -1.0635792 -1.0565192 :EIG00131: -1.0565029 -1.0564854 -1.0511414 -1.0511207 -1.0511017 :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 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:EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358190 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 :EIG00266: 0.4179056 0.4179079 0.4186337 0.4187207 0.4188051 :EIG00271: 0.4272685 0.4272805 0.4273100 0.4525479 0.4525782 :EIG00276: 0.4526428 0.4526453 0.4527151 0.4527352 0.4770153 :EIG00281: 0.4770468 0.4770929 0.4775354 0.4775953 0.4776450 :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 :EIG00316: 0.5848094 0.5849299 0.5849452 0.5849470 0.5849677 :EIG00321: 0.5850746 0.5938240 0.5938366 0.5938707 0.5957496 :EIG00326: 0.5957640 0.5958531 0.5958566 0.5959492 0.5959615 :EIG00331: 0.6022366 0.6022765 0.6023081 0.6045090 0.6123193 :EIG00336: 0.6123297 0.6123434 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 :EIG00366: 0.7269833 0.7269917 0.7270093 0.7270861 0.7292456 :EIG00371: 0.7292669 0.7292821 0.7378246 0.7378692 0.7379017 :EIG00376: 0.7379028 0.7379600 0.7380055 0.7613636 0.7613669 :EIG00381: 0.7613728 0.7764044 0.7764407 0.7764694 0.7941684 :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 :EIG00416: 0.9050368 0.9231239 0.9231250 0.9271261 0.9271991 :EIG00421: 0.9273102 0.9274258 0.9274322 0.9274441 0.9395862 :EIG00426: 0.9396421 0.9397126 0.9530493 0.9530663 0.9530848 :EIG00431: 0.9582300 1.0124888 1.0199034 1.0199109 1.0199397 :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 :EIG00466: 1.0701422 1.0701579 1.0701617 1.0804560 1.0804796 :EIG00471: 1.0805011 1.0930694 1.0931054 1.0931385 1.0951326 :EIG00476: 1.0998907 1.0999094 1.0999313 1.1062444 1.1063085 :EIG00481: 1.1063538 1.1287007 1.1287517 1.1288009 1.1318482 :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495804 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 :EIG00516: 1.2182442 1.2182683 1.2185726 1.2186166 1.2186469 :EIG00521: 1.2397505 1.2397789 1.2398137 1.2453907 1.2454480 :EIG00526: 1.2455006 1.2483874 1.2484544 1.2485275 1.2614043 :EIG00531: 1.2615453 1.2615535 1.2615569 1.2615584 1.2617049 :EIG00536: 1.2670728 1.2671023 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 :EIG00566: 1.3436265 1.3436366 1.3514122 1.3514178 1.3514191 :EIG00571: 1.3559709 1.3559951 1.3560189 1.3747091 1.3748209 :EIG00576: 1.3749352 1.4031113 1.4031384 1.4031921 1.4032063 :EIG00581: 1.4032395 1.4032439 1.4034605 1.4034760 1.4035154 :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757227 :EIG00616: 1.4962960 1.4964051 1.4965079 1.5147058 1.5147822 :EIG00621: 1.5148495 1.5179095 1.5179412 1.5179517 1.5184257 :EIG00626: 1.5184548 1.5184702 1.5365310 1.5365470 1.5366329 :EIG00631: 1.5366466 1.5367054 1.5367389 1.5596206 1.5596831 :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 :EIG00666: 1.6484445 1.6484647 1.6501858 1.6502107 1.6502513 :EIG00671: 1.6703223 1.6703511 1.6703870 1.6725871 1.6726053 :EIG00676: 1.6726947 1.6727060 1.6728030 1.6728129 1.6894669 :EIG00681: 1.6998900 1.6998941 1.7092823 1.7092963 1.7093812 :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 :EIG00716: 1.8154397 1.8154954 1.8155451 1.8161357 1.8161589 :EIG00721: 1.8161609 1.8229677 1.8230047 1.8230361 1.8246458 :EIG00726: 1.8246517 1.8246682 1.8287648 1.8287661 1.8288024 :EIG00731: 1.8288062 1.8288347 1.8288515 1.8385692 1.8385710 :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 :EIG00766: 1.9244063 1.9244204 1.9244379 1.9323062 1.9323867 :EIG00771: 1.9324837 1.9341816 1.9341819 1.9355722 1.9355750 :EIG00776: 1.9356156 1.9356182 1.9356652 1.9356739 1.9548831 :EIG00781: 1.9549363 1.9549555 1.9549583 1.9549690 1.9550286 :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 :EIG00816: 2.0735705 2.0735813 2.0778270 2.0778524 2.0778725 :EIG00821: 2.0798081 2.0798206 2.0798489 2.0812228 2.0812580 :EIG00826: 2.0812894 2.0910450 2.0910936 2.0911349 2.0911395 :EIG00831: 2.0911616 2.0912347 2.1074507 2.1074608 2.1074751 :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 :EIG00866: 2.1817642 2.1817982 2.1919424 2.1919684 2.1920277 :EIG00871: 2.1920318 2.1920943 2.1921133 2.2029117 2.2030033 :EIG00876: 2.2030909 2.2053267 2.2054349 2.2055448 2.2202827 :EIG00881: 2.2203402 2.2203930 2.2334577 2.2335087 2.2335588 :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 :EIG00916: 2.3000565 2.3000867 2.3001791 2.3001824 2.3002753 :EIG00921: 2.3003047 2.3094470 2.3094971 2.3095005 2.3274783 :EIG00926: 2.3274834 2.3274943 2.3439584 2.3440034 2.3440483 :EIG00931: 2.3706640 2.3707968 2.3709197 2.3756462 2.3756797 :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 :EIG00966: 2.4238112 2.4312941 2.4313030 2.4313301 2.4313400 :EIG00971: 2.4313748 2.4313767 2.4376255 2.4376417 2.4376779 :EIG00976: 2.4376833 2.4377186 2.4377297 2.4383411 2.4383428 :EIG00981: 2.4383774 2.4694053 2.4694569 2.4694993 2.4695007 :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888756 :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154535 -0.154535 2.00000000 :BAN00247: 247 -0.154519 -0.154519 2.00000000 :BAN00248: 248 -0.154504 -0.154504 2.00000000 :BAN00249: 249 -0.153840 -0.153840 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153755 -0.153755 2.00000000 :BAN00252: 252 -0.151677 -0.151677 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151646 -0.151646 2.00000000 :BAN00255: 255 -0.143225 -0.143225 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263335 0.263335 0.00000000 :BAN00258: 258 0.335819 0.335819 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335970 0.335970 0.00000000 :BAN00261: 261 0.381410 0.381410 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00035 0.00004 0.00012 0.00023 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00072 0.00004 -0.00045 -0.00027 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 :POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 :POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R :VZZ005: -0.00046 0.00093 -0.00047 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R :VZZ006: 0.00026 -0.00113 0.00086 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 :POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 :POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00011 0.00001 -0.00009 0.00019 2.500 :POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00013 -0.00314 -0.00006 0.00019 2.500 :POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00011 -0.00008 -0.00010 0.00020 2.500 :POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00011 -0.00001 -0.00009 0.00020 2.500 :POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 :POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ015: -0.00019 -0.00004 0.00023 2.500 :POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ016: -0.00019 -0.00005 0.00024 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 :POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 :POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00072 -0.00383 0.00038 0.00034 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ020: -0.00070 0.00123 0.00035 0.00035 2.500 :POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00657 0.00817 -0.00054 -0.00603 2.500 :POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: -0.00642 0.00820 0.00146 0.00496 2.500 :POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00078 -0.00004 -0.00072 -0.00006 2.500 :POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: -0.00049 -0.00004 0.00172 -0.00123 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.208941135 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 0.060 -0.003 -0.060 0.000 :1S 001: 1S -75.535277702 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.063 -0.003 0.063 0.000 :1S 002: 1S -75.535055232 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 1.115 0.000 0.000 1.115 :1S 003: 1S -75.535747244 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1.130 0.000 0.000 1.130 :1S 004: 1S -75.534477331 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.006 0.000 0.000 -0.006 :1S 005: 1S -75.535283908 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.006 0.000 0.000 -0.006 :1S 006: 1S -75.535048041 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.000 0.000 0.000 0.000 :1S 007: 1S -75.535240255 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.000 0.000 0.000 0.000 :1S 008: 1S -75.535196421 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.022 0.022 -0.005 0.000 :1S 009: 1S -75.535217136 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.267 -0.267 -0.003 0.000 :1S 010: 1S -75.535216864 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.114 0.114 -0.005 0.000 :1S 011: 1S -75.535215817 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.021 -0.020 -0.005 0.000 :1S 012: 1S -75.535217350 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 2.481 0.000 0.000 -2.481 :1S 013: 1S -201.646067543 Ry :2S 013: 2S -18.028637482 Ry :2PP013: 2P* -13.622256896 Ry :2P 013: 2P -13.497586817 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.455 0.000 0.000 0.455 :1S 014: 1S -201.646071926 Ry :2S 014: 2S -18.028641172 Ry :2PP014: 2P* -13.622260660 Ry :2P 014: 2P -13.497590576 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.186 0.000 0.000 -0.186 :1S 015: 1S -201.646074482 Ry :2S 015: 2S -18.028643724 Ry :2PP015: 2P* -13.622263210 Ry :2P 015: 2P -13.497593126 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.225 0.000 0.000 0.225 :1S 016: 1S -201.646074204 Ry :2S 016: 2S -18.028643443 Ry :2PP016: 2P* -13.622262929 Ry :2P 016: 2P -13.497592846 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.063 0.000 0.000 -0.063 :1S 017: 1S -201.646077202 Ry :2S 017: 2S -18.028646445 Ry :2PP017: 2P* -13.622265928 Ry :2P 017: 2P -13.497595844 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.062 0.000 0.000 0.062 :1S 018: 1S -201.646077008 Ry :2S 018: 2S -18.028646250 Ry :2PP018: 2P* -13.622265733 Ry :2P 018: 2P -13.497595649 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.277 0.277 0.005 0.000 :1S 019: 1S -201.646077299 Ry :2S 019: 2S -18.028646505 Ry :2PP019: 2P* -13.622265994 Ry :2P 019: 2P -13.497595910 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.184 -0.184 0.007 0.000 :1S 020: 1S -201.646076775 Ry :2S 020: 2S -18.028645978 Ry :2PP020: 2P* -13.622265468 Ry :2P 020: 2P -13.497595384 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.738 0.623 0.396 0.000 :1S 021: 1S -201.646261443 Ry :2S 021: 2S -18.028832451 Ry :2PP021: 2P* -13.622451748 Ry :2P 021: 2P -13.497781675 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.721 -0.602 0.397 0.000 :1S 022: 1S -201.645872535 Ry :2S 022: 2S -18.028441150 Ry :2PP022: 2P* -13.622060696 Ry :2P 022: 2P -13.497390608 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.082 0.082 -0.005 0.000 :1S 023: 1S -201.646105993 Ry :2S 023: 2S -18.028676385 Ry :2PP023: 2P* -13.622295745 Ry :2P 023: 2P -13.497625668 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.052 -0.052 -0.005 0.000 :1S 024: 1S -201.646030358 Ry :2S 024: 2S -18.028599758 Ry :2PP024: 2P* -13.622219222 Ry :2P 024: 2P -13.497549139 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044757 0.000000 823.018011 873.062768 :RTO002: 2 50.047315 0.000000 823.017862 873.065177 :RTO003: 3 50.048127 0.000000 823.017852 873.065979 :RTO004: 4 50.047634 0.000000 823.017812 873.065446 :RTO005: 5 50.044803 0.000000 823.018013 873.062816 :RTO006: 6 50.047279 0.000000 823.017868 873.065147 :RTO007: 7 50.044409 0.000000 823.018036 873.062445 :RTO008: 8 50.044012 0.000000 823.018059 873.062071 :RTO009: 9 50.044196 0.000000 823.018049 873.062244 :RTO010: 10 50.044191 0.000000 823.018049 873.062240 :RTO011: 11 50.044183 0.000000 823.018049 873.062232 :RTO012: 12 50.044198 0.000000 823.018048 873.062246 :RTO013: 13 25.473609 0.000000 3536.577560 3562.051169 :RTO014: 14 25.473608 0.000000 3536.577567 3562.051175 :RTO015: 15 25.473586 0.000000 3536.577567 3562.051153 :RTO016: 16 25.473586 0.000000 3536.577568 3562.051154 :RTO017: 17 25.473563 0.000000 3536.577568 3562.051131 :RTO018: 18 25.473563 0.000000 3536.577568 3562.051131 :RTO019: 19 25.473585 0.000000 3536.577568 3562.051154 :RTO020: 20 25.473585 0.000000 3536.577568 3562.051153 :RTO021: 21 25.473523 0.000000 3536.577549 3562.051072 :RTO022: 22 25.473582 0.000000 3536.577575 3562.051157 :RTO023: 23 25.473544 0.000000 3536.577555 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388342 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 3 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.591D-08 0.849D-08 0.107D-07 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 4.059E-07 % :CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 4.779E-08 % :INFO : Dynamic rescale 1.001E+01 1.000E-01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Singular value 4.776E+00 Weight 1.000E+00 Projections 1.952E-07 3.915E-08 :INFO : Singular value 2.878E-01 Weight 1.000E+00 Projections 1.890E-07 -5.038E-07 :INFO : Singular value 2.137E-08 Weight 3.728E-09 Projections -4.261E-07 4.818E-13 :INFO : Bounds 0.819D-01 0.200D+00 0.415D+00 0.819D-01 :DIRM : MEMORY 3/8 RESCALE 10.01 RED 0.899 PRED 1.000 NEXT 0.241 COND 1.59E+00 :DIRP : |BROYD|= 1.350E-07 |PRATT|= 1.180E-08 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 1.856E-07 |PRATT|= 1.735E-08 ANGLE= 20.3 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220506 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.157 0.010 0.157 0.000 partial forces :FOR002: 2.ATOM 0.164 0.009 -0.164 0.000 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 -1.678 partial forces :FOR004: 4.ATOM 1.679 0.000 0.000 -1.679 partial forces :FOR005: 5.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR006: 6.ATOM 0.015 0.000 0.000 0.015 partial forces :FOR007: 7.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR008: 8.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR009: 9.ATOM 0.065 -0.057 0.031 0.000 partial forces :FOR010: 10.ATOM 0.611 0.610 0.027 0.000 partial forces :FOR011: 11.ATOM 0.284 -0.282 0.030 0.000 partial forces :FOR012: 12.ATOM 0.061 0.053 0.031 0.000 partial forces :FOR013: 13.ATOM 1.116 0.000 0.000 -1.116 partial forces :FOR014: 14.ATOM 0.038 0.000 0.000 0.038 partial forces :FOR015: 15.ATOM 0.015 0.000 0.000 -0.015 partial forces :FOR016: 16.ATOM 0.018 0.000 0.000 0.018 partial forces :FOR017: 17.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR018: 18.ATOM 0.004 0.000 0.000 0.004 partial forces :FOR019: 19.ATOM 0.022 0.022 0.001 0.000 partial forces :FOR020: 20.ATOM 0.014 -0.014 0.001 0.000 partial forces :FOR021: 21.ATOM 0.083 0.070 0.045 0.000 partial forces :FOR022: 22.ATOM 0.076 -0.060 0.046 0.000 partial forces :FOR023: 23.ATOM 0.012 0.012 -0.001 0.000 partial forces :FOR024: 24.ATOM 0.002 0.002 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.010 -0.111 -0.111 partial forces :FCA002: 2.ATOM -0.009 0.116 0.116 partial forces :FCA003: 3.ATOM -1.678 0.000 0.000 partial forces :FCA004: 4.ATOM -1.679 0.000 0.000 partial forces :FCA005: 5.ATOM 0.014 0.000 0.000 partial forces :FCA006: 6.ATOM 0.015 0.000 0.000 partial forces :FCA007: 7.ATOM -0.001 0.000 0.000 partial forces :FCA008: 8.ATOM -0.001 0.000 0.000 partial forces :FCA009: 9.ATOM -0.057 0.031 0.000 partial forces :FCA010: 10.ATOM 0.610 0.027 0.000 partial forces :FCA011: 11.ATOM -0.282 0.030 0.000 partial forces :FCA012: 12.ATOM 0.053 0.031 0.000 partial forces :FCA013: 13.ATOM -1.116 0.000 0.000 partial forces :FCA014: 14.ATOM 0.038 0.000 0.000 partial forces :FCA015: 15.ATOM -0.015 0.000 0.000 partial forces :FCA016: 16.ATOM 0.018 0.000 0.000 partial forces :FCA017: 17.ATOM -0.006 0.000 0.000 partial forces :FCA018: 18.ATOM 0.004 0.000 0.000 partial forces :FCA019: 19.ATOM -0.022 -0.001 -0.001 partial forces :FCA020: 20.ATOM 0.014 -0.001 -0.001 partial forces :FCA021: 21.ATOM 0.045 0.000 0.070 partial forces :FCA022: 22.ATOM 0.046 0.000 -0.060 partial forces :FCA023: 23.ATOM -0.001 0.000 0.012 partial forces :FCA024: 24.ATOM 0.000 0.000 0.002 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.010000000 -0.111015765 -0.111015765 partial forces :FGL002: 2.ATOM -0.009000000 0.115965512 0.115965512 partial forces :FGL003: 3.ATOM -1.678000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM -1.679000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.015000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL008: 8.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL009: 9.ATOM -0.057000000 0.031000000 0.000000000 partial forces :FGL010: 10.ATOM 0.610000000 0.027000000 0.000000000 partial forces :FGL011: 11.ATOM -0.282000000 0.030000000 0.000000000 partial forces :FGL012: 12.ATOM 0.053000000 0.031000000 0.000000000 partial forces :FGL013: 13.ATOM -1.116000000 0.000000000 0.000000000 partial forces :FGL014: 14.ATOM 0.038000000 0.000000000 0.000000000 partial forces :FGL015: 15.ATOM -0.015000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.018000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM -0.006000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.004000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM -0.022000000 -0.000707107 -0.000707107 partial forces :FGL020: 20.ATOM 0.014000000 -0.000707107 -0.000707107 partial forces :FGL021: 21.ATOM 0.045000000 0.000000000 0.070000000 partial forces :FGL022: 22.ATOM 0.046000000 0.000000000 -0.060000000 partial forces :FGL023: 23.ATOM -0.001000000 0.000000000 0.012000000 partial forces :FGL024: 24.ATOM 0.000000000 0.000000000 0.002000000 partial forces --------- :ITE031: 31. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16074E+00 :EFG001: EFG = -0.00042 *10**21 V / m**2 V20 TOT/SRF= 0.00022 0.00002 V22 TOT/SRF= -0.00029 -0.00006 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00042 0.00006 0.00000 -0.00042 0.00000 0.00000 0.00006 0.00016 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0975 0.0000 -0.0975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 5.6 :ETA001: ASYMM. ETA = 0.19555 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16089E+00 :EFG002: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00025 -0.00002 V22 TOT/SRF= 0.00064 0.00005 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00006 0.00000 0.00079 0.00000 0.00000 0.00006 -0.00049 0.00000 0.00000 -0.00049 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0449 0.0000 0.0449 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 2.6 :ETA002: ASYMM. ETA = 0.25420 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16039E+00 :EFG003: EFG = 0.01566 *10**21 V / m**2 V20 TOT/SRF= 0.01356 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 0.01566 0.00000 0.00000 0.01566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16127E+00 :EFG004: EFG = -0.01559 *10**21 V / m**2 V20 TOT/SRF= -0.01350 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 -0.01559 0.00000 0.00000 -0.01559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16074E+00 :EFG005: EFG = 0.00104 *10**21 V / m**2 V20 TOT/SRF= -0.00047 -0.00007 V22 TOT/SRF= -0.00077 -0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 0.00104 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 -0.00055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.04696 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16091E+00 :EFG006: EFG = -0.00123 *10**21 V / m**2 V20 TOT/SRF= 0.00081 0.00006 V22 TOT/SRF= 0.00077 0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 0.00093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.51261 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16079E+00 :EFG007: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 0.0 :ETA007: ASYMM. ETA = 0.00000 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16085E+00 :EFG008: EFG = 0.00044 *10**21 V / m**2 V20 TOT/SRF= 0.00038 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 0.00044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00000 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00002 0.00000 -0.00012 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.5479 0.0000 -0.5479 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 28.7 :ETA009: ASYMM. ETA = 0.19853 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = -0.00341 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= -0.00331 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00013 -0.00331 0.00000 -0.00341 0.00000 0.00000 -0.00331 -0.00006 0.00000 0.00000 0.00322 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9896 0.0000 0.9896 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.7 :ETA010: ASYMM. ETA = 0.88793 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00008 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00008 0.00000 -0.00018 0.00000 0.00000 -0.00008 -0.00010 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9336 0.0000 0.9336 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 43.0 :ETA011: ASYMM. ETA = 0.81064 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00002 0.00000 -0.00012 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5507 0.0000 0.5507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 28.8 :ETA012: ASYMM. ETA = 0.21760 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24803E+00 :EFG013: EFG = 0.00000 *10**21 V / m**2 V20 TOT/SRF= 0.00000 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 0.0 :ETA013: ASYMM. ETA = 0.00000 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24803E+00 :EFG014: EFG = 0.00051 *10**21 V / m**2 V20 TOT/SRF= 0.00044 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 0.0 :ETA014: ASYMM. ETA = 0.00000 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24803E+00 :EFG015: EFG = 0.00023 *10**21 V / m**2 V20 TOT/SRF= 0.00020 0.00000 V22 TOT/SRF= -0.00008 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.65810 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24803E+00 :EFG016: EFG = 0.00024 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= -0.00007 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.59306 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24802E+00 :EFG017: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.00000 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24802E+00 :EFG018: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.00000 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24802E+00 :EFG019: EFG = -0.00410 *10**21 V / m**2 V20 TOT/SRF= 0.00029 0.00000 V22 TOT/SRF= -0.00055 0.00000 V22M TOT/SRF= -0.00389 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00072 -0.00389 0.00000 -0.00410 0.00000 0.00000 -0.00389 0.00038 0.00000 0.00000 0.00376 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 0.00034 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8692 0.0000 0.8692 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 41.0 :ETA019: ASYMM. ETA = 0.83570 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24802E+00 :EFG020: EFG = -0.00153 *10**21 V / m**2 V20 TOT/SRF= 0.00030 0.00000 V22 TOT/SRF= -0.00052 0.00000 V22M TOT/SRF= 0.00125 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00069 0.00125 0.00000 -0.00153 0.00000 0.00000 0.00125 0.00035 0.00000 0.00000 0.00118 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 0.00035 MAIN DIRECTIONS OF THE EFG 1.0000 0.6665 0.0000 -0.6665 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 33.7 :ETA020: ASYMM. ETA = 0.54551 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24783E+00 :EFG021: EFG = 0.01207 *10**21 V / m**2 V20 TOT/SRF= -0.00527 -0.00005 V22 TOT/SRF= 0.00361 0.00005 V22M TOT/SRF= 0.00827 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00666 0.00827 0.00000 0.01207 0.00000 0.00000 0.00827 -0.00057 0.00000 0.00000 -0.00598 0.00000 0.00000 0.00000 -0.00609 0.00000 0.00000 -0.00609 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6543 0.0000 0.6543 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 33.2 :ETA021: ASYMM. ETA = 0.00892 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24822E+00 :EFG022: EFG = -0.01172 *10**21 V / m**2 V20 TOT/SRF= 0.00435 0.00006 V22 TOT/SRF= -0.00400 -0.00005 V22M TOT/SRF= 0.00830 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00651 0.00830 0.00000 -0.01172 0.00000 0.00000 0.00830 0.00148 0.00000 0.00000 0.00670 0.00000 0.00000 0.00000 0.00503 0.00000 0.00000 0.00503 MAIN DIRECTIONS OF THE EFG 1.0000 0.6284 0.0000 -0.6284 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 32.1 :ETA022: ASYMM. ETA = 0.14248 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24799E+00 :EFG023: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00004 0.00001 V22 TOT/SRF= 0.00077 0.00002 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00079 -0.00004 0.00000 0.00079 0.00000 0.00000 -0.00004 -0.00074 0.00000 0.00000 -0.00074 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0243 0.0000 -0.0243 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 1.4 :ETA023: ASYMM. ETA = 0.88441 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24807E+00 :EFG024: EFG = 0.00174 *10**21 V / m**2 V20 TOT/SRF= -0.00107 -0.00001 V22 TOT/SRF= -0.00112 -0.00001 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 -0.00004 0.00000 -0.00050 0.00000 0.00000 -0.00004 0.00174 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 -0.00124 0.00000 0.00000 -0.00124 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0169 0.0000 0.0169 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 1.0 :ETA024: ASYMM. ETA = 0.42099 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.217 0.013 0.217 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.227 0.012 -0.227 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 2.793 0.000 0.000 -2.793 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.809 0.000 0.000 -2.809 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.020 0.000 0.000 0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.021 0.000 0.000 0.021 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.087 -0.079 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.877 0.877 0.030 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.398 -0.396 0.035 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.082 0.073 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 1.365 0.000 0.000 1.365 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.417 0.000 0.000 -0.417 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.171 0.000 0.000 0.171 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.207 0.000 0.000 -0.207 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.057 0.000 0.000 0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.057 0.000 0.000 -0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.255 -0.255 -0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.170 0.170 -0.006 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.655 -0.553 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.646 0.542 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.070 -0.070 0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.054 0.054 0.005 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662604E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662604E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986519E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986519E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986700E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986700E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986125E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986125E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222956E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222956E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209384E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209384E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212669E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212669E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212666E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212666E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215939E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215939E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215939E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215939E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216619E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216619E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209918E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209918E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212729E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212729E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213471E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213471E-04 :DEN : DENSITY INTEGRAL = -17782.20315591 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377031 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 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-1.6730934 -1.6730722 :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728374 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 :EIG00116: -1.6727442 -1.6727222 -1.6727162 -1.6727099 -1.6727005 :EIG00121: -1.6726898 -1.6726677 -1.6726381 -1.6726243 -1.6725906 :EIG00126: -1.6724028 -1.6723757 -1.6723716 -1.0635792 -1.0565192 :EIG00131: -1.0565029 -1.0564854 -1.0511414 -1.0511207 -1.0511017 :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 :EIG00166: -0.2512518 -0.2512468 -0.2491354 -0.2491315 -0.2491272 :EIG00171: -0.2484466 -0.2484448 -0.2484332 -0.2484292 -0.2484205 :EIG00176: -0.2484158 -0.2405735 -0.2405654 -0.2405565 -0.2405533 :EIG00181: -0.2405448 -0.2405358 -0.2378868 -0.2378776 -0.2378683 :EIG00186: -0.2334448 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813360 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 :EIG00216: -0.1791605 -0.1791594 -0.1791565 -0.1749244 -0.1749105 :EIG00221: -0.1748971 -0.1717552 -0.1717361 -0.1717198 -0.1693546 :EIG00226: -0.1693390 -0.1693236 -0.1678152 -0.1678122 -0.1678107 :EIG00231: -0.1667490 -0.1667319 -0.1667178 -0.1664247 -0.1654515 :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358190 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 :EIG00266: 0.4179056 0.4179079 0.4186337 0.4187207 0.4188051 :EIG00271: 0.4272685 0.4272805 0.4273100 0.4525479 0.4525782 :EIG00276: 0.4526428 0.4526453 0.4527151 0.4527352 0.4770153 :EIG00281: 0.4770468 0.4770929 0.4775354 0.4775953 0.4776450 :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 :EIG00316: 0.5848094 0.5849299 0.5849452 0.5849470 0.5849677 :EIG00321: 0.5850746 0.5938240 0.5938366 0.5938707 0.5957496 :EIG00326: 0.5957640 0.5958531 0.5958566 0.5959492 0.5959615 :EIG00331: 0.6022366 0.6022765 0.6023081 0.6045090 0.6123193 :EIG00336: 0.6123297 0.6123434 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 :EIG00366: 0.7269833 0.7269917 0.7270093 0.7270861 0.7292456 :EIG00371: 0.7292669 0.7292821 0.7378246 0.7378692 0.7379017 :EIG00376: 0.7379028 0.7379600 0.7380054 0.7613636 0.7613669 :EIG00381: 0.7613728 0.7764044 0.7764407 0.7764694 0.7941684 :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 :EIG00416: 0.9050368 0.9231239 0.9231250 0.9271261 0.9271991 :EIG00421: 0.9273102 0.9274258 0.9274322 0.9274441 0.9395862 :EIG00426: 0.9396421 0.9397126 0.9530493 0.9530663 0.9530848 :EIG00431: 0.9582300 1.0124888 1.0199034 1.0199109 1.0199397 :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 :EIG00466: 1.0701422 1.0701579 1.0701617 1.0804560 1.0804796 :EIG00471: 1.0805011 1.0930694 1.0931054 1.0931385 1.0951326 :EIG00476: 1.0998907 1.0999094 1.0999313 1.1062444 1.1063085 :EIG00481: 1.1063538 1.1287007 1.1287517 1.1288009 1.1318482 :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495803 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 :EIG00516: 1.2182442 1.2182683 1.2185726 1.2186166 1.2186469 :EIG00521: 1.2397505 1.2397789 1.2398137 1.2453907 1.2454480 :EIG00526: 1.2455006 1.2483874 1.2484544 1.2485275 1.2614043 :EIG00531: 1.2615453 1.2615535 1.2615569 1.2615584 1.2617049 :EIG00536: 1.2670728 1.2671023 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 :EIG00566: 1.3436265 1.3436366 1.3514122 1.3514178 1.3514191 :EIG00571: 1.3559709 1.3559951 1.3560189 1.3747091 1.3748209 :EIG00576: 1.3749352 1.4031113 1.4031384 1.4031921 1.4032063 :EIG00581: 1.4032395 1.4032439 1.4034605 1.4034760 1.4035154 :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757226 :EIG00616: 1.4962960 1.4964051 1.4965079 1.5147058 1.5147822 :EIG00621: 1.5148495 1.5179095 1.5179412 1.5179517 1.5184257 :EIG00626: 1.5184548 1.5184702 1.5365310 1.5365470 1.5366329 :EIG00631: 1.5366466 1.5367054 1.5367389 1.5596206 1.5596831 :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 :EIG00666: 1.6484445 1.6484647 1.6501858 1.6502107 1.6502513 :EIG00671: 1.6703223 1.6703511 1.6703870 1.6725871 1.6726053 :EIG00676: 1.6726947 1.6727060 1.6728030 1.6728129 1.6894669 :EIG00681: 1.6998900 1.6998941 1.7092823 1.7092963 1.7093812 :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 :EIG00716: 1.8154397 1.8154954 1.8155451 1.8161357 1.8161589 :EIG00721: 1.8161609 1.8229677 1.8230047 1.8230361 1.8246458 :EIG00726: 1.8246517 1.8246682 1.8287648 1.8287661 1.8288024 :EIG00731: 1.8288062 1.8288347 1.8288515 1.8385692 1.8385710 :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 :EIG00766: 1.9244063 1.9244204 1.9244379 1.9323062 1.9323867 :EIG00771: 1.9324837 1.9341816 1.9341819 1.9355722 1.9355750 :EIG00776: 1.9356156 1.9356182 1.9356652 1.9356739 1.9548831 :EIG00781: 1.9549363 1.9549555 1.9549583 1.9549690 1.9550286 :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 :EIG00816: 2.0735705 2.0735813 2.0778270 2.0778524 2.0778725 :EIG00821: 2.0798081 2.0798206 2.0798489 2.0812228 2.0812580 :EIG00826: 2.0812894 2.0910450 2.0910936 2.0911349 2.0911395 :EIG00831: 2.0911616 2.0912347 2.1074507 2.1074608 2.1074751 :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 :EIG00866: 2.1817642 2.1817982 2.1919424 2.1919684 2.1920277 :EIG00871: 2.1920318 2.1920943 2.1921133 2.2029117 2.2030033 :EIG00876: 2.2030909 2.2053267 2.2054349 2.2055448 2.2202827 :EIG00881: 2.2203402 2.2203930 2.2334577 2.2335087 2.2335588 :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 :EIG00916: 2.3000565 2.3000867 2.3001791 2.3001824 2.3002753 :EIG00921: 2.3003047 2.3094470 2.3094971 2.3095005 2.3274783 :EIG00926: 2.3274834 2.3274943 2.3439584 2.3440034 2.3440483 :EIG00931: 2.3706640 2.3707968 2.3709197 2.3756462 2.3756797 :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 :EIG00966: 2.4238112 2.4312941 2.4313030 2.4313301 2.4313400 :EIG00971: 2.4313748 2.4313767 2.4376255 2.4376417 2.4376779 :EIG00976: 2.4376833 2.4377186 2.4377297 2.4383411 2.4383428 :EIG00981: 2.4383774 2.4694053 2.4694569 2.4694993 2.4695007 :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888756 :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154535 -0.154535 2.00000000 :BAN00247: 247 -0.154519 -0.154519 2.00000000 :BAN00248: 248 -0.154504 -0.154504 2.00000000 :BAN00249: 249 -0.153840 -0.153840 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153755 -0.153755 2.00000000 :BAN00252: 252 -0.151677 -0.151677 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151646 -0.151646 2.00000000 :BAN00255: 255 -0.143225 -0.143225 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263335 0.263335 0.00000000 :BAN00258: 258 0.335819 0.335819 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335970 0.335970 0.00000000 :BAN00261: 261 0.381410 0.381410 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00035 0.00004 0.00012 0.00023 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00072 0.00004 -0.00045 -0.00027 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 :POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 :POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R :VZZ005: -0.00046 0.00093 -0.00047 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R :VZZ006: 0.00026 -0.00113 0.00086 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 :POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 :POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00011 0.00001 -0.00009 0.00019 2.500 :POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00013 -0.00314 -0.00006 0.00019 2.500 :POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00011 -0.00008 -0.00010 0.00020 2.500 :POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00011 -0.00001 -0.00009 0.00020 2.500 :POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 :POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ015: -0.00019 -0.00004 0.00023 2.500 :POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ016: -0.00019 -0.00005 0.00024 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 :POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 :POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00072 -0.00383 0.00038 0.00034 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ020: -0.00070 0.00123 0.00035 0.00035 2.500 :POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00657 0.00817 -0.00054 -0.00603 2.500 :POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: -0.00642 0.00820 0.00146 0.00496 2.500 :POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00078 -0.00004 -0.00072 -0.00006 2.500 :POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: -0.00049 -0.00004 0.00172 -0.00123 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.208941066 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 0.060 -0.003 -0.060 0.000 :1S 001: 1S -75.535277697 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.063 -0.003 0.063 0.000 :1S 002: 1S -75.535055238 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 1.115 0.000 0.000 1.115 :1S 003: 1S -75.535747227 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1.130 0.000 0.000 1.130 :1S 004: 1S -75.534477350 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.006 0.000 0.000 -0.006 :1S 005: 1S -75.535283907 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.006 0.000 0.000 -0.006 :1S 006: 1S -75.535048046 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.000 0.000 0.000 0.000 :1S 007: 1S -75.535240251 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.000 0.000 0.000 0.000 :1S 008: 1S -75.535196429 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.022 0.022 -0.005 0.000 :1S 009: 1S -75.535217137 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.267 -0.267 -0.003 0.000 :1S 010: 1S -75.535216867 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.114 0.114 -0.005 0.000 :1S 011: 1S -75.535215820 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.021 -0.020 -0.005 0.000 :1S 012: 1S -75.535217352 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 2.480 0.000 0.000 -2.480 :1S 013: 1S -201.646067539 Ry :2S 013: 2S -18.028637480 Ry :2PP013: 2P* -13.622256895 Ry :2P 013: 2P -13.497586815 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.455 0.000 0.000 0.455 :1S 014: 1S -201.646071922 Ry :2S 014: 2S -18.028641170 Ry :2PP014: 2P* -13.622260658 Ry :2P 014: 2P -13.497590574 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.186 0.000 0.000 -0.186 :1S 015: 1S -201.646074478 Ry :2S 015: 2S -18.028643723 Ry :2PP015: 2P* -13.622263208 Ry :2P 015: 2P -13.497593125 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.225 0.000 0.000 0.225 :1S 016: 1S -201.646074200 Ry :2S 016: 2S -18.028643442 Ry :2PP016: 2P* -13.622262928 Ry :2P 016: 2P -13.497592844 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.062 0.000 0.000 -0.062 :1S 017: 1S -201.646077197 Ry :2S 017: 2S -18.028646443 Ry :2PP017: 2P* -13.622265926 Ry :2P 017: 2P -13.497595842 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.062 0.000 0.000 0.062 :1S 018: 1S -201.646077003 Ry :2S 018: 2S -18.028646247 Ry :2PP018: 2P* -13.622265730 Ry :2P 018: 2P -13.497595646 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.277 0.277 0.005 0.000 :1S 019: 1S -201.646077293 Ry :2S 019: 2S -18.028646502 Ry :2PP019: 2P* -13.622265991 Ry :2P 019: 2P -13.497595907 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.184 -0.184 0.007 0.000 :1S 020: 1S -201.646076769 Ry :2S 020: 2S -18.028645975 Ry :2PP020: 2P* -13.622265464 Ry :2P 020: 2P -13.497595380 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.738 0.623 0.396 0.000 :1S 021: 1S -201.646261429 Ry :2S 021: 2S -18.028832441 Ry :2PP021: 2P* -13.622451737 Ry :2P 021: 2P -13.497781665 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.721 -0.602 0.397 0.000 :1S 022: 1S -201.645872538 Ry :2S 022: 2S -18.028441155 Ry :2PP022: 2P* -13.622060700 Ry :2P 022: 2P -13.497390613 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.082 0.082 -0.005 0.000 :1S 023: 1S -201.646105983 Ry :2S 023: 2S -18.028676379 Ry :2PP023: 2P* -13.622295738 Ry :2P 023: 2P -13.497625662 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.052 -0.052 -0.005 0.000 :1S 024: 1S -201.646030355 Ry :2S 024: 2S -18.028599758 Ry :2PP024: 2P* -13.622219222 Ry :2P 024: 2P -13.497549139 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044757 0.000000 823.018011 873.062768 :RTO002: 2 50.047315 0.000000 823.017862 873.065177 :RTO003: 3 50.048127 0.000000 823.017852 873.065979 :RTO004: 4 50.047634 0.000000 823.017812 873.065446 :RTO005: 5 50.044803 0.000000 823.018013 873.062816 :RTO006: 6 50.047279 0.000000 823.017868 873.065147 :RTO007: 7 50.044409 0.000000 823.018036 873.062445 :RTO008: 8 50.044012 0.000000 823.018059 873.062071 :RTO009: 9 50.044196 0.000000 823.018049 873.062244 :RTO010: 10 50.044191 0.000000 823.018049 873.062240 :RTO011: 11 50.044183 0.000000 823.018049 873.062232 :RTO012: 12 50.044198 0.000000 823.018048 873.062246 :RTO013: 13 25.473609 0.000000 3536.577560 3562.051169 :RTO014: 14 25.473608 0.000000 3536.577567 3562.051176 :RTO015: 15 25.473586 0.000000 3536.577568 3562.051153 :RTO016: 16 25.473586 0.000000 3536.577568 3562.051154 :RTO017: 17 25.473563 0.000000 3536.577568 3562.051131 :RTO018: 18 25.473563 0.000000 3536.577568 3562.051131 :RTO019: 19 25.473585 0.000000 3536.577568 3562.051153 :RTO020: 20 25.473585 0.000000 3536.577568 3562.051153 :RTO021: 21 25.473523 0.000000 3536.577549 3562.051071 :RTO022: 22 25.473582 0.000000 3536.577575 3562.051157 :RTO023: 23 25.473544 0.000000 3536.577555 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 3 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.198D-08 0.157D-08 0.198D-08 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.659E-08 % :CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 1.085E-08 % :INFO : Dynamic rescale 1.083E+01 1.000E-01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Singular value 5.952E+00 Weight 9.973E-01 Projections -1.214E-10 1.190E-09 :INFO : Singular value 1.525E+00 Weight 9.605E-01 Projections -1.537E-10 -9.213E-10 :INFO : Singular value 1.382E-05 Weight 1.995E-09 Projections -1.019E-09 -2.757E-14 :INFO : Singular value 1.568E-08 Weight 2.569E-15 Projections -1.090E-09 4.817E-20 :INFO : Bounds 0.164D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 4/8 RESCALE 10.83 RED 0.198 PRED 0.241 NEXT 1.000 COND 1.49E+00 :DIRP : |BROYD|= 3.317E-09 |PRATT|= 2.557E-09 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 5.074E-09 |PRATT|= 4.355E-09 ANGLE= 22.7 DEGREES :MIX : MSR1 REGULARIZATION: 3.09E-01 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220507 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.157 0.010 0.157 0.000 partial forces :FOR002: 2.ATOM 0.164 0.009 -0.164 0.000 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 -1.678 partial forces :FOR004: 4.ATOM 1.679 0.000 0.000 -1.679 partial forces :FOR005: 5.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR006: 6.ATOM 0.015 0.000 0.000 0.015 partial forces :FOR007: 7.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR008: 8.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR009: 9.ATOM 0.065 -0.057 0.031 0.000 partial forces :FOR010: 10.ATOM 0.611 0.610 0.027 0.000 partial forces :FOR011: 11.ATOM 0.284 -0.282 0.030 0.000 partial forces :FOR012: 12.ATOM 0.061 0.053 0.031 0.000 partial forces :FOR013: 13.ATOM 1.115 0.000 0.000 -1.115 partial forces :FOR014: 14.ATOM 0.038 0.000 0.000 0.038 partial forces :FOR015: 15.ATOM 0.015 0.000 0.000 -0.015 partial forces :FOR016: 16.ATOM 0.018 0.000 0.000 0.018 partial forces :FOR017: 17.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR018: 18.ATOM 0.005 0.000 0.000 0.005 partial forces :FOR019: 19.ATOM 0.022 0.022 0.001 0.000 partial forces :FOR020: 20.ATOM 0.014 -0.014 0.001 0.000 partial forces :FOR021: 21.ATOM 0.083 0.070 0.045 0.000 partial forces :FOR022: 22.ATOM 0.076 -0.060 0.046 0.000 partial forces :FOR023: 23.ATOM 0.012 0.012 -0.001 0.000 partial forces :FOR024: 24.ATOM 0.002 0.002 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.010 -0.111 -0.111 partial forces :FCA002: 2.ATOM -0.009 0.116 0.116 partial forces :FCA003: 3.ATOM -1.678 0.000 0.000 partial forces :FCA004: 4.ATOM -1.679 0.000 0.000 partial forces :FCA005: 5.ATOM 0.014 0.000 0.000 partial forces :FCA006: 6.ATOM 0.015 0.000 0.000 partial forces :FCA007: 7.ATOM -0.001 0.000 0.000 partial forces :FCA008: 8.ATOM -0.001 0.000 0.000 partial forces :FCA009: 9.ATOM -0.057 0.031 0.000 partial forces :FCA010: 10.ATOM 0.610 0.027 0.000 partial forces :FCA011: 11.ATOM -0.282 0.030 0.000 partial forces :FCA012: 12.ATOM 0.053 0.031 0.000 partial forces :FCA013: 13.ATOM -1.115 0.000 0.000 partial forces :FCA014: 14.ATOM 0.038 0.000 0.000 partial forces :FCA015: 15.ATOM -0.015 0.000 0.000 partial forces :FCA016: 16.ATOM 0.018 0.000 0.000 partial forces :FCA017: 17.ATOM -0.005 0.000 0.000 partial forces :FCA018: 18.ATOM 0.005 0.000 0.000 partial forces :FCA019: 19.ATOM -0.022 -0.001 -0.001 partial forces :FCA020: 20.ATOM 0.014 -0.001 -0.001 partial forces :FCA021: 21.ATOM 0.045 0.000 0.070 partial forces :FCA022: 22.ATOM 0.046 0.000 -0.060 partial forces :FCA023: 23.ATOM -0.001 0.000 0.012 partial forces :FCA024: 24.ATOM 0.000 0.000 0.002 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.010000000 -0.111015765 -0.111015765 partial forces :FGL002: 2.ATOM -0.009000000 0.115965512 0.115965512 partial forces :FGL003: 3.ATOM -1.678000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM -1.679000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.015000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL008: 8.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL009: 9.ATOM -0.057000000 0.031000000 0.000000000 partial forces :FGL010: 10.ATOM 0.610000000 0.027000000 0.000000000 partial forces :FGL011: 11.ATOM -0.282000000 0.030000000 0.000000000 partial forces :FGL012: 12.ATOM 0.053000000 0.031000000 0.000000000 partial forces :FGL013: 13.ATOM -1.115000000 0.000000000 0.000000000 partial forces :FGL014: 14.ATOM 0.038000000 0.000000000 0.000000000 partial forces :FGL015: 15.ATOM -0.015000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.018000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM -0.005000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.005000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM -0.022000000 -0.000707107 -0.000707107 partial forces :FGL020: 20.ATOM 0.014000000 -0.000707107 -0.000707107 partial forces :FGL021: 21.ATOM 0.045000000 0.000000000 0.070000000 partial forces :FGL022: 22.ATOM 0.046000000 0.000000000 -0.060000000 partial forces :FGL023: 23.ATOM -0.001000000 0.000000000 0.012000000 partial forces :FGL024: 24.ATOM 0.000000000 0.000000000 0.002000000 partial forces --------- :ITE032: 32. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16074E+00 :EFG001: EFG = -0.00042 *10**21 V / m**2 V20 TOT/SRF= 0.00022 0.00002 V22 TOT/SRF= -0.00029 -0.00006 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00042 0.00006 0.00000 -0.00042 0.00000 0.00000 0.00006 0.00016 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0975 0.0000 -0.0975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 5.6 :ETA001: ASYMM. ETA = 0.19555 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16089E+00 :EFG002: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00025 -0.00002 V22 TOT/SRF= 0.00064 0.00005 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00006 0.00000 0.00079 0.00000 0.00000 0.00006 -0.00049 0.00000 0.00000 -0.00049 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0449 0.0000 0.0449 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 2.6 :ETA002: ASYMM. ETA = 0.25420 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16039E+00 :EFG003: EFG = 0.01566 *10**21 V / m**2 V20 TOT/SRF= 0.01356 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 0.01566 0.00000 0.00000 0.01566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16127E+00 :EFG004: EFG = -0.01559 *10**21 V / m**2 V20 TOT/SRF= -0.01350 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 -0.01559 0.00000 0.00000 -0.01559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16074E+00 :EFG005: EFG = 0.00104 *10**21 V / m**2 V20 TOT/SRF= -0.00047 -0.00007 V22 TOT/SRF= -0.00077 -0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 0.00104 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 -0.00055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.04696 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16091E+00 :EFG006: EFG = -0.00123 *10**21 V / m**2 V20 TOT/SRF= 0.00081 0.00006 V22 TOT/SRF= 0.00077 0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 0.00093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.51261 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16079E+00 :EFG007: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 0.0 :ETA007: ASYMM. ETA = 0.00000 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16085E+00 :EFG008: EFG = 0.00044 *10**21 V / m**2 V20 TOT/SRF= 0.00038 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 0.00044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00000 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00002 0.00000 -0.00012 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.5479 0.0000 -0.5479 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 28.7 :ETA009: ASYMM. ETA = 0.19853 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = -0.00341 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= -0.00331 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00013 -0.00331 0.00000 -0.00341 0.00000 0.00000 -0.00331 -0.00006 0.00000 0.00000 0.00322 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9896 0.0000 0.9896 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.7 :ETA010: ASYMM. ETA = 0.88793 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00008 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00008 0.00000 -0.00018 0.00000 0.00000 -0.00008 -0.00010 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9336 0.0000 0.9336 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 43.0 :ETA011: ASYMM. ETA = 0.81064 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00002 0.00000 -0.00012 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5507 0.0000 0.5507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 28.8 :ETA012: ASYMM. ETA = 0.21760 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24803E+00 :EFG013: EFG = 0.00000 *10**21 V / m**2 V20 TOT/SRF= 0.00000 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 0.0 :ETA013: ASYMM. ETA = 0.00000 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24803E+00 :EFG014: EFG = 0.00051 *10**21 V / m**2 V20 TOT/SRF= 0.00044 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 0.0 :ETA014: ASYMM. ETA = 0.00000 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24803E+00 :EFG015: EFG = 0.00023 *10**21 V / m**2 V20 TOT/SRF= 0.00020 0.00000 V22 TOT/SRF= -0.00008 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.65811 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24803E+00 :EFG016: EFG = 0.00024 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= -0.00007 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.59306 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24802E+00 :EFG017: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.00000 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24802E+00 :EFG018: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.00000 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24802E+00 :EFG019: EFG = -0.00410 *10**21 V / m**2 V20 TOT/SRF= 0.00029 0.00000 V22 TOT/SRF= -0.00055 0.00000 V22M TOT/SRF= -0.00389 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00072 -0.00389 0.00000 -0.00410 0.00000 0.00000 -0.00389 0.00038 0.00000 0.00000 0.00376 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 0.00034 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8692 0.0000 0.8692 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 41.0 :ETA019: ASYMM. ETA = 0.83570 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24802E+00 :EFG020: EFG = -0.00153 *10**21 V / m**2 V20 TOT/SRF= 0.00030 0.00000 V22 TOT/SRF= -0.00052 0.00000 V22M TOT/SRF= 0.00125 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00069 0.00125 0.00000 -0.00153 0.00000 0.00000 0.00125 0.00035 0.00000 0.00000 0.00118 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 0.00035 MAIN DIRECTIONS OF THE EFG 1.0000 0.6665 0.0000 -0.6665 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 33.7 :ETA020: ASYMM. ETA = 0.54551 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24783E+00 :EFG021: EFG = 0.01207 *10**21 V / m**2 V20 TOT/SRF= -0.00527 -0.00005 V22 TOT/SRF= 0.00361 0.00005 V22M TOT/SRF= 0.00827 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00666 0.00827 0.00000 0.01207 0.00000 0.00000 0.00827 -0.00057 0.00000 0.00000 -0.00598 0.00000 0.00000 0.00000 -0.00609 0.00000 0.00000 -0.00609 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6543 0.0000 0.6543 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 33.2 :ETA021: ASYMM. ETA = 0.00892 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24822E+00 :EFG022: EFG = -0.01172 *10**21 V / m**2 V20 TOT/SRF= 0.00435 0.00006 V22 TOT/SRF= -0.00400 -0.00005 V22M TOT/SRF= 0.00830 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00651 0.00830 0.00000 -0.01172 0.00000 0.00000 0.00830 0.00148 0.00000 0.00000 0.00670 0.00000 0.00000 0.00000 0.00503 0.00000 0.00000 0.00503 MAIN DIRECTIONS OF THE EFG 1.0000 0.6284 0.0000 -0.6284 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 32.1 :ETA022: ASYMM. ETA = 0.14248 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24799E+00 :EFG023: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00004 0.00001 V22 TOT/SRF= 0.00077 0.00002 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00079 -0.00004 0.00000 0.00079 0.00000 0.00000 -0.00004 -0.00074 0.00000 0.00000 -0.00074 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0243 0.0000 -0.0243 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 1.4 :ETA023: ASYMM. ETA = 0.88441 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24807E+00 :EFG024: EFG = 0.00174 *10**21 V / m**2 V20 TOT/SRF= -0.00107 -0.00001 V22 TOT/SRF= -0.00112 -0.00001 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 -0.00004 0.00000 -0.00050 0.00000 0.00000 -0.00004 0.00174 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 -0.00124 0.00000 0.00000 -0.00124 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0169 0.0000 0.0169 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 1.0 :ETA024: ASYMM. ETA = 0.42099 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.217 0.013 0.217 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.227 0.012 -0.227 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 2.793 0.000 0.000 -2.793 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.809 0.000 0.000 -2.809 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.020 0.000 0.000 0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.021 0.000 0.000 0.021 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.087 -0.079 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.877 0.877 0.030 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.398 -0.396 0.035 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.082 0.073 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 1.365 0.000 0.000 1.365 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.417 0.000 0.000 -0.417 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.171 0.000 0.000 0.171 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.207 0.000 0.000 -0.207 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.057 0.000 0.000 0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.057 0.000 0.000 -0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.255 -0.255 -0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.170 0.170 -0.006 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.655 -0.553 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.646 0.542 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.070 -0.070 0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.054 0.054 0.005 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662604E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662604E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986519E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986519E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986700E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986700E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986126E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986126E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222956E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222956E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209384E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209384E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212669E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212669E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212666E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212666E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215939E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215939E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215939E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215939E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216619E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216619E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209918E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209918E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212729E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212729E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213471E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213471E-04 :DEN : DENSITY INTEGRAL = -17782.20315595 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377031 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 -3.7371644 -3.7371536 -3.7371444 :EIG00011: -3.7371412 -3.7371410 -3.7371372 -3.7371367 -3.7371350 :EIG00016: -3.7371337 -3.7371314 -3.7371305 -3.7371284 -3.7371282 :EIG00021: -3.7371268 -3.7371268 -3.7371198 -3.7371191 -3.7371060 :EIG00026: -3.7370380 -3.7370351 -3.7370335 -3.7370331 -3.7370201 :EIG00031: -3.7370169 -3.7364955 -1.6744188 -1.6744065 -1.6743801 :EIG00036: -1.6742814 -1.6741145 -1.6741106 -1.6740835 -1.6740219 :EIG00041: -1.6739995 -1.6739992 -1.6739960 -1.6739798 -1.6739524 :EIG00046: -1.6739293 -1.6738925 -1.6738631 -1.6738429 -1.6738351 :EIG00051: -1.6737983 -1.6737913 -1.6737887 -1.6737605 -1.6737563 :EIG00056: -1.6737543 -1.6737406 -1.6737356 -1.6736972 -1.6736882 :EIG00061: -1.6734576 -1.6734531 -1.6734164 -1.6733828 -1.6733806 :EIG00066: -1.6733781 -1.6733738 -1.6733704 -1.6733561 -1.6733264 :EIG00071: -1.6732967 -1.6732929 -1.6732647 -1.6732314 -1.6732244 :EIG00076: -1.6731803 -1.6731724 -1.6731321 -1.6731194 -1.6731187 :EIG00081: -1.6731110 -1.6731083 -1.6730936 -1.6730934 -1.6730722 :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728374 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 :EIG00116: -1.6727442 -1.6727222 -1.6727162 -1.6727099 -1.6727005 :EIG00121: -1.6726898 -1.6726677 -1.6726381 -1.6726243 -1.6725906 :EIG00126: -1.6724028 -1.6723757 -1.6723716 -1.0635792 -1.0565192 :EIG00131: -1.0565029 -1.0564854 -1.0511414 -1.0511207 -1.0511017 :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 :EIG00166: -0.2512518 -0.2512468 -0.2491354 -0.2491315 -0.2491272 :EIG00171: -0.2484466 -0.2484448 -0.2484332 -0.2484292 -0.2484205 :EIG00176: -0.2484158 -0.2405735 -0.2405654 -0.2405565 -0.2405533 :EIG00181: -0.2405448 -0.2405358 -0.2378868 -0.2378776 -0.2378683 :EIG00186: -0.2334448 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813360 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 :EIG00216: -0.1791605 -0.1791594 -0.1791565 -0.1749244 -0.1749105 :EIG00221: -0.1748971 -0.1717552 -0.1717361 -0.1717198 -0.1693546 :EIG00226: -0.1693390 -0.1693236 -0.1678152 -0.1678122 -0.1678107 :EIG00231: -0.1667490 -0.1667319 -0.1667178 -0.1664247 -0.1654515 :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358190 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 :EIG00266: 0.4179056 0.4179079 0.4186337 0.4187207 0.4188051 :EIG00271: 0.4272685 0.4272805 0.4273100 0.4525479 0.4525782 :EIG00276: 0.4526428 0.4526453 0.4527151 0.4527352 0.4770153 :EIG00281: 0.4770468 0.4770929 0.4775354 0.4775953 0.4776450 :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 :EIG00316: 0.5848094 0.5849299 0.5849452 0.5849470 0.5849677 :EIG00321: 0.5850746 0.5938240 0.5938366 0.5938707 0.5957496 :EIG00326: 0.5957640 0.5958531 0.5958566 0.5959492 0.5959615 :EIG00331: 0.6022366 0.6022765 0.6023081 0.6045090 0.6123193 :EIG00336: 0.6123297 0.6123434 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 :EIG00366: 0.7269833 0.7269917 0.7270093 0.7270861 0.7292456 :EIG00371: 0.7292669 0.7292821 0.7378246 0.7378692 0.7379017 :EIG00376: 0.7379028 0.7379600 0.7380054 0.7613636 0.7613669 :EIG00381: 0.7613728 0.7764044 0.7764407 0.7764694 0.7941684 :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 :EIG00416: 0.9050368 0.9231239 0.9231250 0.9271261 0.9271991 :EIG00421: 0.9273102 0.9274258 0.9274322 0.9274441 0.9395862 :EIG00426: 0.9396421 0.9397126 0.9530493 0.9530663 0.9530848 :EIG00431: 0.9582300 1.0124888 1.0199034 1.0199109 1.0199397 :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 :EIG00466: 1.0701422 1.0701579 1.0701617 1.0804560 1.0804796 :EIG00471: 1.0805011 1.0930694 1.0931054 1.0931385 1.0951326 :EIG00476: 1.0998907 1.0999094 1.0999313 1.1062444 1.1063085 :EIG00481: 1.1063538 1.1287007 1.1287517 1.1288009 1.1318482 :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495803 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 :EIG00516: 1.2182442 1.2182683 1.2185726 1.2186166 1.2186469 :EIG00521: 1.2397505 1.2397789 1.2398137 1.2453907 1.2454480 :EIG00526: 1.2455006 1.2483874 1.2484544 1.2485275 1.2614043 :EIG00531: 1.2615453 1.2615535 1.2615569 1.2615584 1.2617049 :EIG00536: 1.2670728 1.2671023 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 :EIG00566: 1.3436265 1.3436366 1.3514122 1.3514178 1.3514191 :EIG00571: 1.3559709 1.3559951 1.3560189 1.3747091 1.3748209 :EIG00576: 1.3749352 1.4031113 1.4031384 1.4031921 1.4032063 :EIG00581: 1.4032395 1.4032439 1.4034605 1.4034760 1.4035154 :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757226 :EIG00616: 1.4962960 1.4964051 1.4965079 1.5147058 1.5147822 :EIG00621: 1.5148495 1.5179095 1.5179412 1.5179517 1.5184257 :EIG00626: 1.5184548 1.5184702 1.5365310 1.5365470 1.5366329 :EIG00631: 1.5366466 1.5367054 1.5367389 1.5596206 1.5596831 :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 :EIG00666: 1.6484445 1.6484647 1.6501858 1.6502107 1.6502513 :EIG00671: 1.6703223 1.6703511 1.6703870 1.6725871 1.6726053 :EIG00676: 1.6726947 1.6727060 1.6728030 1.6728129 1.6894669 :EIG00681: 1.6998900 1.6998941 1.7092823 1.7092963 1.7093812 :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 :EIG00716: 1.8154397 1.8154954 1.8155451 1.8161357 1.8161589 :EIG00721: 1.8161609 1.8229677 1.8230047 1.8230361 1.8246458 :EIG00726: 1.8246517 1.8246682 1.8287648 1.8287661 1.8288024 :EIG00731: 1.8288062 1.8288347 1.8288515 1.8385692 1.8385710 :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 :EIG00766: 1.9244063 1.9244204 1.9244379 1.9323062 1.9323867 :EIG00771: 1.9324837 1.9341816 1.9341819 1.9355722 1.9355750 :EIG00776: 1.9356156 1.9356182 1.9356652 1.9356739 1.9548831 :EIG00781: 1.9549363 1.9549555 1.9549583 1.9549690 1.9550286 :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 :EIG00816: 2.0735705 2.0735813 2.0778270 2.0778524 2.0778725 :EIG00821: 2.0798081 2.0798206 2.0798489 2.0812228 2.0812580 :EIG00826: 2.0812894 2.0910450 2.0910936 2.0911349 2.0911395 :EIG00831: 2.0911616 2.0912347 2.1074507 2.1074608 2.1074751 :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 :EIG00866: 2.1817642 2.1817982 2.1919424 2.1919684 2.1920277 :EIG00871: 2.1920318 2.1920943 2.1921133 2.2029117 2.2030033 :EIG00876: 2.2030909 2.2053267 2.2054349 2.2055448 2.2202827 :EIG00881: 2.2203402 2.2203930 2.2334577 2.2335087 2.2335588 :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 :EIG00916: 2.3000565 2.3000867 2.3001791 2.3001824 2.3002753 :EIG00921: 2.3003047 2.3094470 2.3094971 2.3095005 2.3274783 :EIG00926: 2.3274834 2.3274943 2.3439584 2.3440034 2.3440483 :EIG00931: 2.3706640 2.3707968 2.3709197 2.3756462 2.3756797 :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 :EIG00966: 2.4238112 2.4312941 2.4313030 2.4313301 2.4313400 :EIG00971: 2.4313748 2.4313767 2.4376255 2.4376417 2.4376779 :EIG00976: 2.4376833 2.4377186 2.4377297 2.4383411 2.4383428 :EIG00981: 2.4383774 2.4694053 2.4694569 2.4694993 2.4695007 :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888756 :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154535 -0.154535 2.00000000 :BAN00247: 247 -0.154519 -0.154519 2.00000000 :BAN00248: 248 -0.154504 -0.154504 2.00000000 :BAN00249: 249 -0.153840 -0.153840 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153755 -0.153755 2.00000000 :BAN00252: 252 -0.151677 -0.151677 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151646 -0.151646 2.00000000 :BAN00255: 255 -0.143225 -0.143225 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263335 0.263335 0.00000000 :BAN00258: 258 0.335819 0.335819 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335970 0.335970 0.00000000 :BAN00261: 261 0.381410 0.381410 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00035 0.00004 0.00012 0.00023 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00072 0.00004 -0.00045 -0.00027 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 :POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 :POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R :VZZ005: -0.00046 0.00093 -0.00047 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R :VZZ006: 0.00026 -0.00113 0.00086 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 :POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 :POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00011 0.00001 -0.00009 0.00019 2.500 :POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00013 -0.00314 -0.00006 0.00019 2.500 :POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00011 -0.00008 -0.00010 0.00020 2.500 :POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00011 -0.00001 -0.00009 0.00020 2.500 :POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 :POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ015: -0.00019 -0.00004 0.00023 2.500 :POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ016: -0.00019 -0.00005 0.00024 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 :POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 :POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00072 -0.00383 0.00038 0.00034 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ020: -0.00070 0.00123 0.00035 0.00035 2.500 :POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00657 0.00817 -0.00054 -0.00603 2.500 :POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: -0.00642 0.00820 0.00146 0.00496 2.500 :POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00078 -0.00004 -0.00072 -0.00006 2.500 :POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: -0.00049 -0.00004 0.00172 -0.00123 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.208941071 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 0.060 -0.003 -0.060 0.000 :1S 001: 1S -75.535277697 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.063 -0.003 0.063 0.000 :1S 002: 1S -75.535055237 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 1.115 0.000 0.000 1.115 :1S 003: 1S -75.535747226 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1.130 0.000 0.000 1.130 :1S 004: 1S -75.534477350 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.006 0.000 0.000 -0.006 :1S 005: 1S -75.535283908 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.006 0.000 0.000 -0.006 :1S 006: 1S -75.535048046 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.000 0.000 0.000 0.000 :1S 007: 1S -75.535240252 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.000 0.000 0.000 0.000 :1S 008: 1S -75.535196429 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.022 0.022 -0.005 0.000 :1S 009: 1S -75.535217138 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.267 -0.267 -0.003 0.000 :1S 010: 1S -75.535216867 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.114 0.114 -0.005 0.000 :1S 011: 1S -75.535215820 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.021 -0.020 -0.005 0.000 :1S 012: 1S -75.535217352 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 2.480 0.000 0.000 -2.480 :1S 013: 1S -201.646067539 Ry :2S 013: 2S -18.028637480 Ry :2PP013: 2P* -13.622256894 Ry :2P 013: 2P -13.497586815 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.455 0.000 0.000 0.455 :1S 014: 1S -201.646071922 Ry :2S 014: 2S -18.028641170 Ry :2PP014: 2P* -13.622260658 Ry :2P 014: 2P -13.497590574 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.186 0.000 0.000 -0.186 :1S 015: 1S -201.646074478 Ry :2S 015: 2S -18.028643723 Ry :2PP015: 2P* -13.622263208 Ry :2P 015: 2P -13.497593124 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.225 0.000 0.000 0.225 :1S 016: 1S -201.646074200 Ry :2S 016: 2S -18.028643442 Ry :2PP016: 2P* -13.622262928 Ry :2P 016: 2P -13.497592844 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.062 0.000 0.000 -0.062 :1S 017: 1S -201.646077197 Ry :2S 017: 2S -18.028646443 Ry :2PP017: 2P* -13.622265926 Ry :2P 017: 2P -13.497595842 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.062 0.000 0.000 0.062 :1S 018: 1S -201.646077003 Ry :2S 018: 2S -18.028646247 Ry :2PP018: 2P* -13.622265730 Ry :2P 018: 2P -13.497595646 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.277 0.277 0.005 0.000 :1S 019: 1S -201.646077293 Ry :2S 019: 2S -18.028646501 Ry :2PP019: 2P* -13.622265991 Ry :2P 019: 2P -13.497595907 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.184 -0.184 0.007 0.000 :1S 020: 1S -201.646076769 Ry :2S 020: 2S -18.028645975 Ry :2PP020: 2P* -13.622265464 Ry :2P 020: 2P -13.497595380 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.738 0.623 0.396 0.000 :1S 021: 1S -201.646261429 Ry :2S 021: 2S -18.028832441 Ry :2PP021: 2P* -13.622451738 Ry :2P 021: 2P -13.497781665 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.721 -0.602 0.397 0.000 :1S 022: 1S -201.645872537 Ry :2S 022: 2S -18.028441154 Ry :2PP022: 2P* -13.622060700 Ry :2P 022: 2P -13.497390612 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.082 0.082 -0.005 0.000 :1S 023: 1S -201.646105984 Ry :2S 023: 2S -18.028676379 Ry :2PP023: 2P* -13.622295739 Ry :2P 023: 2P -13.497625662 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.052 -0.052 -0.005 0.000 :1S 024: 1S -201.646030355 Ry :2S 024: 2S -18.028599758 Ry :2PP024: 2P* -13.622219221 Ry :2P 024: 2P -13.497549138 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044757 0.000000 823.018011 873.062768 :RTO002: 2 50.047315 0.000000 823.017862 873.065177 :RTO003: 3 50.048126 0.000000 823.017852 873.065979 :RTO004: 4 50.047634 0.000000 823.017812 873.065446 :RTO005: 5 50.044803 0.000000 823.018013 873.062816 :RTO006: 6 50.047279 0.000000 823.017868 873.065147 :RTO007: 7 50.044409 0.000000 823.018036 873.062445 :RTO008: 8 50.044012 0.000000 823.018059 873.062071 :RTO009: 9 50.044196 0.000000 823.018049 873.062244 :RTO010: 10 50.044191 0.000000 823.018049 873.062240 :RTO011: 11 50.044183 0.000000 823.018049 873.062232 :RTO012: 12 50.044198 0.000000 823.018048 873.062246 :RTO013: 13 25.473609 0.000000 3536.577560 3562.051169 :RTO014: 14 25.473608 0.000000 3536.577567 3562.051176 :RTO015: 15 25.473586 0.000000 3536.577568 3562.051153 :RTO016: 16 25.473586 0.000000 3536.577568 3562.051154 :RTO017: 17 25.473563 0.000000 3536.577568 3562.051131 :RTO018: 18 25.473563 0.000000 3536.577568 3562.051131 :RTO019: 19 25.473585 0.000000 3536.577568 3562.051153 :RTO020: 20 25.473585 0.000000 3536.577568 3562.051153 :RTO021: 21 25.473523 0.000000 3536.577549 3562.051071 :RTO022: 22 25.473582 0.000000 3536.577575 3562.051157 :RTO023: 23 25.473544 0.000000 3536.577555 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 3 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.157D-08 0.124D-08 0.156D-08 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 5.559E-08 % :CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 8.571E-09 % :INFO : Dynamic rescale 1.133E+01 1.000E-01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Singular value 6.107E+00 Weight 1.000E+00 Projections 1.875E-09 1.999E-09 :INFO : Singular value 1.509E+00 Weight 1.000E+00 Projections 1.898E-09 -9.906E-09 :INFO : Singular value 1.421E+00 Weight 1.000E+00 Projections 1.529E-09 -3.338E-08 :INFO : Singular value 9.282E-08 Weight 7.034E-08 Projections 9.627E-10 1.318E-12 :INFO : Singular value 1.480E-08 Weight 1.788E-09 Projections -3.473E-08 -2.525E-14 :INFO : Bounds 0.124D+00 0.200D+00 0.266D+00 0.124D+00 :DIRM : MEMORY 5/8 RESCALE 11.33 RED 0.807 PRED 1.000 NEXT 0.376 COND 1.22E+00 :DIRP : |BROYD|= 1.142E-08 |PRATT|= 2.767E-09 ANGLE= 10.6 DEGREES :DIRB : |BROYD|= 1.779E-08 |PRATT|= 4.424E-09 ANGLE= 8.8 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220507 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.157 0.010 0.157 0.000 partial forces :FOR002: 2.ATOM 0.164 0.009 -0.164 0.000 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 -1.678 partial forces :FOR004: 4.ATOM 1.679 0.000 0.000 -1.679 partial forces :FOR005: 5.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR006: 6.ATOM 0.015 0.000 0.000 0.015 partial forces :FOR007: 7.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR008: 8.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR009: 9.ATOM 0.065 -0.057 0.031 0.000 partial forces :FOR010: 10.ATOM 0.611 0.610 0.027 0.000 partial forces :FOR011: 11.ATOM 0.284 -0.282 0.030 0.000 partial forces :FOR012: 12.ATOM 0.061 0.053 0.031 0.000 partial forces :FOR013: 13.ATOM 1.115 0.000 0.000 -1.115 partial forces :FOR014: 14.ATOM 0.038 0.000 0.000 0.038 partial forces :FOR015: 15.ATOM 0.015 0.000 0.000 -0.015 partial forces :FOR016: 16.ATOM 0.018 0.000 0.000 0.018 partial forces :FOR017: 17.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR018: 18.ATOM 0.005 0.000 0.000 0.005 partial forces :FOR019: 19.ATOM 0.022 0.022 0.001 0.000 partial forces :FOR020: 20.ATOM 0.014 -0.014 0.001 0.000 partial forces :FOR021: 21.ATOM 0.083 0.070 0.045 0.000 partial forces :FOR022: 22.ATOM 0.076 -0.060 0.046 0.000 partial forces :FOR023: 23.ATOM 0.012 0.012 -0.001 0.000 partial forces :FOR024: 24.ATOM 0.002 0.002 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.010 -0.111 -0.111 partial forces :FCA002: 2.ATOM -0.009 0.116 0.116 partial forces :FCA003: 3.ATOM -1.678 0.000 0.000 partial forces :FCA004: 4.ATOM -1.679 0.000 0.000 partial forces :FCA005: 5.ATOM 0.014 0.000 0.000 partial forces :FCA006: 6.ATOM 0.015 0.000 0.000 partial forces :FCA007: 7.ATOM -0.001 0.000 0.000 partial forces :FCA008: 8.ATOM -0.001 0.000 0.000 partial forces :FCA009: 9.ATOM -0.057 0.031 0.000 partial forces :FCA010: 10.ATOM 0.610 0.027 0.000 partial forces :FCA011: 11.ATOM -0.282 0.030 0.000 partial forces :FCA012: 12.ATOM 0.053 0.031 0.000 partial forces :FCA013: 13.ATOM -1.115 0.000 0.000 partial forces :FCA014: 14.ATOM 0.038 0.000 0.000 partial forces :FCA015: 15.ATOM -0.015 0.000 0.000 partial forces :FCA016: 16.ATOM 0.018 0.000 0.000 partial forces :FCA017: 17.ATOM -0.005 0.000 0.000 partial forces :FCA018: 18.ATOM 0.005 0.000 0.000 partial forces :FCA019: 19.ATOM -0.022 -0.001 -0.001 partial forces :FCA020: 20.ATOM 0.014 -0.001 -0.001 partial forces :FCA021: 21.ATOM 0.045 0.000 0.070 partial forces :FCA022: 22.ATOM 0.046 0.000 -0.060 partial forces :FCA023: 23.ATOM -0.001 0.000 0.012 partial forces :FCA024: 24.ATOM 0.000 0.000 0.002 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.010000000 -0.111015765 -0.111015765 partial forces :FGL002: 2.ATOM -0.009000000 0.115965512 0.115965512 partial forces :FGL003: 3.ATOM -1.678000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM -1.679000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.015000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL008: 8.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL009: 9.ATOM -0.057000000 0.031000000 0.000000000 partial forces :FGL010: 10.ATOM 0.610000000 0.027000000 0.000000000 partial forces :FGL011: 11.ATOM -0.282000000 0.030000000 0.000000000 partial forces :FGL012: 12.ATOM 0.053000000 0.031000000 0.000000000 partial forces :FGL013: 13.ATOM -1.115000000 0.000000000 0.000000000 partial forces :FGL014: 14.ATOM 0.038000000 0.000000000 0.000000000 partial forces :FGL015: 15.ATOM -0.015000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.018000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM -0.005000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.005000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM -0.022000000 -0.000707107 -0.000707107 partial forces :FGL020: 20.ATOM 0.014000000 -0.000707107 -0.000707107 partial forces :FGL021: 21.ATOM 0.045000000 0.000000000 0.070000000 partial forces :FGL022: 22.ATOM 0.046000000 0.000000000 -0.060000000 partial forces :FGL023: 23.ATOM -0.001000000 0.000000000 0.012000000 partial forces :FGL024: 24.ATOM 0.000000000 0.000000000 0.002000000 partial forces --------- :ITE033: 33. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16074E+00 :EFG001: EFG = -0.00042 *10**21 V / m**2 V20 TOT/SRF= 0.00022 0.00002 V22 TOT/SRF= -0.00029 -0.00006 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00042 0.00006 0.00000 -0.00042 0.00000 0.00000 0.00006 0.00016 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0975 0.0000 -0.0975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 5.6 :ETA001: ASYMM. ETA = 0.19555 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16089E+00 :EFG002: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00025 -0.00002 V22 TOT/SRF= 0.00064 0.00005 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00006 0.00000 0.00079 0.00000 0.00000 0.00006 -0.00049 0.00000 0.00000 -0.00049 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0449 0.0000 0.0449 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 2.6 :ETA002: ASYMM. ETA = 0.25420 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16039E+00 :EFG003: EFG = 0.01566 *10**21 V / m**2 V20 TOT/SRF= 0.01356 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 0.01566 0.00000 0.00000 0.01566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16127E+00 :EFG004: EFG = -0.01559 *10**21 V / m**2 V20 TOT/SRF= -0.01350 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 -0.01559 0.00000 0.00000 -0.01559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16074E+00 :EFG005: EFG = 0.00104 *10**21 V / m**2 V20 TOT/SRF= -0.00047 -0.00007 V22 TOT/SRF= -0.00077 -0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 0.00104 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 -0.00055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.04696 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16091E+00 :EFG006: EFG = -0.00123 *10**21 V / m**2 V20 TOT/SRF= 0.00081 0.00006 V22 TOT/SRF= 0.00077 0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 0.00093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.51261 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16079E+00 :EFG007: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 0.0 :ETA007: ASYMM. ETA = 0.00000 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16085E+00 :EFG008: EFG = 0.00044 *10**21 V / m**2 V20 TOT/SRF= 0.00038 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 0.00044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00000 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00002 0.00000 -0.00012 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.5479 0.0000 -0.5479 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 28.7 :ETA009: ASYMM. ETA = 0.19853 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = -0.00341 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= -0.00331 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00013 -0.00331 0.00000 -0.00341 0.00000 0.00000 -0.00331 -0.00006 0.00000 0.00000 0.00322 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9896 0.0000 0.9896 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.7 :ETA010: ASYMM. ETA = 0.88793 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00008 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00008 0.00000 -0.00018 0.00000 0.00000 -0.00008 -0.00010 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9336 0.0000 0.9336 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 43.0 :ETA011: ASYMM. ETA = 0.81064 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00002 0.00000 -0.00012 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5507 0.0000 0.5507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 28.8 :ETA012: ASYMM. ETA = 0.21759 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24803E+00 :EFG013: EFG = 0.00000 *10**21 V / m**2 V20 TOT/SRF= 0.00000 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 0.0 :ETA013: ASYMM. ETA = 0.00000 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24803E+00 :EFG014: EFG = 0.00051 *10**21 V / m**2 V20 TOT/SRF= 0.00044 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 0.0 :ETA014: ASYMM. ETA = 0.00000 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24803E+00 :EFG015: EFG = 0.00023 *10**21 V / m**2 V20 TOT/SRF= 0.00020 0.00000 V22 TOT/SRF= -0.00008 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.65812 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24803E+00 :EFG016: EFG = 0.00024 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= -0.00007 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.59307 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24802E+00 :EFG017: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.00000 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24802E+00 :EFG018: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.00000 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24802E+00 :EFG019: EFG = -0.00410 *10**21 V / m**2 V20 TOT/SRF= 0.00029 0.00000 V22 TOT/SRF= -0.00055 0.00000 V22M TOT/SRF= -0.00389 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00072 -0.00389 0.00000 -0.00410 0.00000 0.00000 -0.00389 0.00038 0.00000 0.00000 0.00376 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 0.00034 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8692 0.0000 0.8692 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 41.0 :ETA019: ASYMM. ETA = 0.83569 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24802E+00 :EFG020: EFG = -0.00153 *10**21 V / m**2 V20 TOT/SRF= 0.00030 0.00000 V22 TOT/SRF= -0.00052 0.00000 V22M TOT/SRF= 0.00125 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00069 0.00125 0.00000 -0.00153 0.00000 0.00000 0.00125 0.00035 0.00000 0.00000 0.00118 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 0.00035 MAIN DIRECTIONS OF THE EFG 1.0000 0.6665 0.0000 -0.6665 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 33.7 :ETA020: ASYMM. ETA = 0.54551 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24783E+00 :EFG021: EFG = 0.01207 *10**21 V / m**2 V20 TOT/SRF= -0.00527 -0.00005 V22 TOT/SRF= 0.00361 0.00005 V22M TOT/SRF= 0.00827 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00666 0.00827 0.00000 0.01207 0.00000 0.00000 0.00827 -0.00057 0.00000 0.00000 -0.00598 0.00000 0.00000 0.00000 -0.00609 0.00000 0.00000 -0.00609 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6543 0.0000 0.6543 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 33.2 :ETA021: ASYMM. ETA = 0.00892 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24822E+00 :EFG022: EFG = -0.01172 *10**21 V / m**2 V20 TOT/SRF= 0.00435 0.00006 V22 TOT/SRF= -0.00400 -0.00005 V22M TOT/SRF= 0.00830 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00651 0.00830 0.00000 -0.01172 0.00000 0.00000 0.00830 0.00148 0.00000 0.00000 0.00670 0.00000 0.00000 0.00000 0.00503 0.00000 0.00000 0.00503 MAIN DIRECTIONS OF THE EFG 1.0000 0.6284 0.0000 -0.6284 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 32.1 :ETA022: ASYMM. ETA = 0.14248 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24799E+00 :EFG023: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00004 0.00001 V22 TOT/SRF= 0.00077 0.00002 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00079 -0.00004 0.00000 0.00079 0.00000 0.00000 -0.00004 -0.00074 0.00000 0.00000 -0.00074 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0243 0.0000 -0.0243 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 1.4 :ETA023: ASYMM. ETA = 0.88441 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24807E+00 :EFG024: EFG = 0.00174 *10**21 V / m**2 V20 TOT/SRF= -0.00107 -0.00001 V22 TOT/SRF= -0.00112 -0.00001 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 -0.00004 0.00000 -0.00050 0.00000 0.00000 -0.00004 0.00174 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 -0.00124 0.00000 0.00000 -0.00124 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0169 0.0000 0.0169 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 1.0 :ETA024: ASYMM. ETA = 0.42100 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.217 0.013 0.217 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.227 0.012 -0.227 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 2.793 0.000 0.000 -2.793 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.809 0.000 0.000 -2.809 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.020 0.000 0.000 0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.021 0.000 0.000 0.021 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.087 -0.079 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.877 0.877 0.030 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.398 -0.396 0.035 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.082 0.073 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 1.365 0.000 0.000 1.365 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.417 0.000 0.000 -0.417 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.171 0.000 0.000 0.171 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.207 0.000 0.000 -0.207 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.057 0.000 0.000 0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.057 0.000 0.000 -0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.255 -0.255 -0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.170 0.170 -0.006 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.655 -0.553 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.646 0.542 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.070 -0.070 0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.054 0.054 0.005 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662604E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662604E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986519E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986519E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986700E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986700E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986126E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986126E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222956E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222956E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209384E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209384E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212669E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212669E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212666E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212666E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215939E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215939E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215939E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215939E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216619E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216619E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209918E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209918E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212729E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212729E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213471E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213471E-04 :DEN : DENSITY INTEGRAL = -17782.20315604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377031 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 -3.7371644 -3.7371536 -3.7371444 :EIG00011: -3.7371412 -3.7371410 -3.7371372 -3.7371367 -3.7371350 :EIG00016: -3.7371337 -3.7371314 -3.7371305 -3.7371284 -3.7371282 :EIG00021: -3.7371268 -3.7371268 -3.7371198 -3.7371191 -3.7371060 :EIG00026: -3.7370380 -3.7370351 -3.7370335 -3.7370331 -3.7370201 :EIG00031: -3.7370169 -3.7364955 -1.6744188 -1.6744065 -1.6743801 :EIG00036: -1.6742814 -1.6741145 -1.6741106 -1.6740835 -1.6740219 :EIG00041: -1.6739995 -1.6739992 -1.6739960 -1.6739798 -1.6739524 :EIG00046: -1.6739293 -1.6738925 -1.6738631 -1.6738429 -1.6738351 :EIG00051: -1.6737983 -1.6737913 -1.6737887 -1.6737605 -1.6737563 :EIG00056: -1.6737543 -1.6737406 -1.6737356 -1.6736972 -1.6736882 :EIG00061: -1.6734576 -1.6734531 -1.6734164 -1.6733828 -1.6733806 :EIG00066: -1.6733781 -1.6733738 -1.6733704 -1.6733561 -1.6733264 :EIG00071: -1.6732967 -1.6732929 -1.6732647 -1.6732314 -1.6732244 :EIG00076: -1.6731803 -1.6731724 -1.6731321 -1.6731194 -1.6731187 :EIG00081: -1.6731110 -1.6731083 -1.6730936 -1.6730934 -1.6730722 :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728375 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 :EIG00116: -1.6727442 -1.6727222 -1.6727162 -1.6727099 -1.6727005 :EIG00121: -1.6726898 -1.6726677 -1.6726381 -1.6726243 -1.6725906 :EIG00126: -1.6724028 -1.6723757 -1.6723716 -1.0635792 -1.0565192 :EIG00131: -1.0565029 -1.0564854 -1.0511414 -1.0511207 -1.0511017 :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 :EIG00166: -0.2512518 -0.2512468 -0.2491354 -0.2491315 -0.2491272 :EIG00171: -0.2484466 -0.2484448 -0.2484332 -0.2484292 -0.2484205 :EIG00176: -0.2484158 -0.2405735 -0.2405654 -0.2405565 -0.2405533 :EIG00181: -0.2405448 -0.2405358 -0.2378868 -0.2378776 -0.2378683 :EIG00186: -0.2334448 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813360 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 :EIG00216: -0.1791605 -0.1791594 -0.1791565 -0.1749244 -0.1749105 :EIG00221: -0.1748971 -0.1717552 -0.1717361 -0.1717198 -0.1693546 :EIG00226: -0.1693390 -0.1693236 -0.1678152 -0.1678122 -0.1678107 :EIG00231: -0.1667490 -0.1667319 -0.1667178 -0.1664247 -0.1654515 :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358190 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 :EIG00266: 0.4179056 0.4179079 0.4186337 0.4187207 0.4188051 :EIG00271: 0.4272685 0.4272805 0.4273100 0.4525479 0.4525782 :EIG00276: 0.4526428 0.4526453 0.4527151 0.4527352 0.4770153 :EIG00281: 0.4770468 0.4770929 0.4775354 0.4775953 0.4776450 :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 :EIG00316: 0.5848094 0.5849299 0.5849452 0.5849470 0.5849677 :EIG00321: 0.5850746 0.5938240 0.5938366 0.5938707 0.5957496 :EIG00326: 0.5957640 0.5958531 0.5958566 0.5959492 0.5959615 :EIG00331: 0.6022366 0.6022765 0.6023081 0.6045090 0.6123193 :EIG00336: 0.6123297 0.6123434 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 :EIG00366: 0.7269833 0.7269917 0.7270093 0.7270861 0.7292456 :EIG00371: 0.7292669 0.7292821 0.7378246 0.7378692 0.7379017 :EIG00376: 0.7379028 0.7379600 0.7380054 0.7613636 0.7613669 :EIG00381: 0.7613728 0.7764044 0.7764407 0.7764694 0.7941684 :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 :EIG00416: 0.9050368 0.9231239 0.9231250 0.9271261 0.9271991 :EIG00421: 0.9273102 0.9274258 0.9274322 0.9274441 0.9395862 :EIG00426: 0.9396421 0.9397126 0.9530493 0.9530663 0.9530848 :EIG00431: 0.9582300 1.0124888 1.0199034 1.0199109 1.0199397 :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 :EIG00466: 1.0701422 1.0701579 1.0701617 1.0804560 1.0804796 :EIG00471: 1.0805011 1.0930694 1.0931054 1.0931385 1.0951326 :EIG00476: 1.0998907 1.0999094 1.0999313 1.1062444 1.1063085 :EIG00481: 1.1063538 1.1287007 1.1287517 1.1288009 1.1318482 :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495803 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 :EIG00516: 1.2182442 1.2182683 1.2185726 1.2186166 1.2186469 :EIG00521: 1.2397505 1.2397789 1.2398137 1.2453907 1.2454480 :EIG00526: 1.2455006 1.2483874 1.2484544 1.2485275 1.2614043 :EIG00531: 1.2615453 1.2615535 1.2615569 1.2615584 1.2617049 :EIG00536: 1.2670728 1.2671023 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 :EIG00566: 1.3436265 1.3436366 1.3514122 1.3514178 1.3514191 :EIG00571: 1.3559709 1.3559951 1.3560189 1.3747091 1.3748209 :EIG00576: 1.3749352 1.4031113 1.4031384 1.4031921 1.4032063 :EIG00581: 1.4032395 1.4032439 1.4034605 1.4034760 1.4035154 :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757226 :EIG00616: 1.4962960 1.4964051 1.4965079 1.5147058 1.5147822 :EIG00621: 1.5148495 1.5179095 1.5179412 1.5179517 1.5184257 :EIG00626: 1.5184548 1.5184702 1.5365310 1.5365470 1.5366329 :EIG00631: 1.5366466 1.5367054 1.5367389 1.5596206 1.5596831 :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 :EIG00666: 1.6484445 1.6484647 1.6501858 1.6502107 1.6502513 :EIG00671: 1.6703223 1.6703511 1.6703870 1.6725871 1.6726053 :EIG00676: 1.6726947 1.6727060 1.6728030 1.6728129 1.6894669 :EIG00681: 1.6998900 1.6998941 1.7092823 1.7092963 1.7093812 :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 :EIG00716: 1.8154397 1.8154954 1.8155451 1.8161357 1.8161589 :EIG00721: 1.8161609 1.8229677 1.8230047 1.8230361 1.8246458 :EIG00726: 1.8246517 1.8246682 1.8287648 1.8287661 1.8288024 :EIG00731: 1.8288062 1.8288347 1.8288515 1.8385692 1.8385710 :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 :EIG00766: 1.9244063 1.9244204 1.9244379 1.9323062 1.9323867 :EIG00771: 1.9324837 1.9341816 1.9341819 1.9355722 1.9355750 :EIG00776: 1.9356156 1.9356182 1.9356652 1.9356739 1.9548831 :EIG00781: 1.9549363 1.9549555 1.9549583 1.9549690 1.9550286 :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 :EIG00816: 2.0735705 2.0735813 2.0778270 2.0778524 2.0778725 :EIG00821: 2.0798081 2.0798206 2.0798489 2.0812228 2.0812580 :EIG00826: 2.0812894 2.0910450 2.0910936 2.0911349 2.0911395 :EIG00831: 2.0911616 2.0912347 2.1074507 2.1074608 2.1074751 :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 :EIG00866: 2.1817642 2.1817982 2.1919424 2.1919684 2.1920277 :EIG00871: 2.1920318 2.1920943 2.1921133 2.2029117 2.2030033 :EIG00876: 2.2030909 2.2053267 2.2054349 2.2055448 2.2202827 :EIG00881: 2.2203402 2.2203930 2.2334577 2.2335087 2.2335588 :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 :EIG00916: 2.3000565 2.3000867 2.3001791 2.3001824 2.3002753 :EIG00921: 2.3003047 2.3094470 2.3094971 2.3095005 2.3274783 :EIG00926: 2.3274834 2.3274943 2.3439584 2.3440034 2.3440483 :EIG00931: 2.3706640 2.3707968 2.3709197 2.3756462 2.3756797 :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 :EIG00966: 2.4238112 2.4312941 2.4313030 2.4313301 2.4313400 :EIG00971: 2.4313748 2.4313767 2.4376255 2.4376417 2.4376779 :EIG00976: 2.4376833 2.4377186 2.4377297 2.4383411 2.4383428 :EIG00981: 2.4383774 2.4694053 2.4694569 2.4694993 2.4695007 :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888756 :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154535 -0.154535 2.00000000 :BAN00247: 247 -0.154519 -0.154519 2.00000000 :BAN00248: 248 -0.154504 -0.154504 2.00000000 :BAN00249: 249 -0.153840 -0.153840 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153755 -0.153755 2.00000000 :BAN00252: 252 -0.151677 -0.151677 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151646 -0.151646 2.00000000 :BAN00255: 255 -0.143225 -0.143225 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263335 0.263335 0.00000000 :BAN00258: 258 0.335819 0.335819 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335970 0.335970 0.00000000 :BAN00261: 261 0.381410 0.381410 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00035 0.00004 0.00012 0.00023 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00072 0.00004 -0.00045 -0.00027 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 :POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 :POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R :VZZ005: -0.00046 0.00093 -0.00047 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R :VZZ006: 0.00026 -0.00113 0.00086 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 :POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 :POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00011 0.00001 -0.00009 0.00019 2.500 :POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00013 -0.00314 -0.00006 0.00019 2.500 :POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00011 -0.00008 -0.00010 0.00020 2.500 :POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00011 -0.00001 -0.00009 0.00020 2.500 :POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 :POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ015: -0.00019 -0.00004 0.00023 2.500 :POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ016: -0.00019 -0.00005 0.00024 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 :POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 :POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00072 -0.00383 0.00038 0.00034 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ020: -0.00070 0.00123 0.00035 0.00035 2.500 :POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00657 0.00817 -0.00054 -0.00603 2.500 :POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: -0.00642 0.00820 0.00146 0.00496 2.500 :POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00078 -0.00004 -0.00072 -0.00006 2.500 :POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: -0.00049 -0.00004 0.00172 -0.00123 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.208941097 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 0.060 -0.003 -0.060 0.000 :1S 001: 1S -75.535277699 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.063 -0.003 0.063 0.000 :1S 002: 1S -75.535055234 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 1.115 0.000 0.000 1.115 :1S 003: 1S -75.535747221 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1.130 0.000 0.000 1.130 :1S 004: 1S -75.534477348 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.006 0.000 0.000 -0.006 :1S 005: 1S -75.535283910 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.006 0.000 0.000 -0.006 :1S 006: 1S -75.535048046 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.000 0.000 0.000 0.000 :1S 007: 1S -75.535240255 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.000 0.000 0.000 0.000 :1S 008: 1S -75.535196430 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.022 0.022 -0.005 0.000 :1S 009: 1S -75.535217139 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.267 -0.267 -0.003 0.000 :1S 010: 1S -75.535216868 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.114 0.114 -0.005 0.000 :1S 011: 1S -75.535215821 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.021 -0.020 -0.005 0.000 :1S 012: 1S -75.535217354 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 2.480 0.000 0.000 -2.480 :1S 013: 1S -201.646067538 Ry :2S 013: 2S -18.028637479 Ry :2PP013: 2P* -13.622256894 Ry :2P 013: 2P -13.497586814 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.455 0.000 0.000 0.455 :1S 014: 1S -201.646071921 Ry :2S 014: 2S -18.028641169 Ry :2PP014: 2P* -13.622260657 Ry :2P 014: 2P -13.497590573 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.186 0.000 0.000 -0.186 :1S 015: 1S -201.646074478 Ry :2S 015: 2S -18.028643722 Ry :2PP015: 2P* -13.622263208 Ry :2P 015: 2P -13.497593124 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.225 0.000 0.000 0.225 :1S 016: 1S -201.646074200 Ry :2S 016: 2S -18.028643441 Ry :2PP016: 2P* -13.622262927 Ry :2P 016: 2P -13.497592843 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.062 0.000 0.000 -0.062 :1S 017: 1S -201.646077197 Ry :2S 017: 2S -18.028646443 Ry :2PP017: 2P* -13.622265926 Ry :2P 017: 2P -13.497595842 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.062 0.000 0.000 0.062 :1S 018: 1S -201.646077004 Ry :2S 018: 2S -18.028646247 Ry :2PP018: 2P* -13.622265730 Ry :2P 018: 2P -13.497595646 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.277 0.277 0.005 0.000 :1S 019: 1S -201.646077293 Ry :2S 019: 2S -18.028646501 Ry :2PP019: 2P* -13.622265990 Ry :2P 019: 2P -13.497595906 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.184 -0.184 0.007 0.000 :1S 020: 1S -201.646076769 Ry :2S 020: 2S -18.028645974 Ry :2PP020: 2P* -13.622265464 Ry :2P 020: 2P -13.497595380 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.738 0.623 0.396 0.000 :1S 021: 1S -201.646261430 Ry :2S 021: 2S -18.028832441 Ry :2PP021: 2P* -13.622451738 Ry :2P 021: 2P -13.497781665 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.721 -0.602 0.397 0.000 :1S 022: 1S -201.645872535 Ry :2S 022: 2S -18.028441152 Ry :2PP022: 2P* -13.622060698 Ry :2P 022: 2P -13.497390610 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.082 0.082 -0.005 0.000 :1S 023: 1S -201.646105985 Ry :2S 023: 2S -18.028676380 Ry :2PP023: 2P* -13.622295739 Ry :2P 023: 2P -13.497625663 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.052 -0.052 -0.005 0.000 :1S 024: 1S -201.646030353 Ry :2S 024: 2S -18.028599756 Ry :2PP024: 2P* -13.622219220 Ry :2P 024: 2P -13.497549137 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044757 0.000000 823.018011 873.062768 :RTO002: 2 50.047315 0.000000 823.017862 873.065177 :RTO003: 3 50.048126 0.000000 823.017852 873.065979 :RTO004: 4 50.047634 0.000000 823.017812 873.065447 :RTO005: 5 50.044803 0.000000 823.018013 873.062816 :RTO006: 6 50.047279 0.000000 823.017868 873.065147 :RTO007: 7 50.044409 0.000000 823.018036 873.062445 :RTO008: 8 50.044012 0.000000 823.018059 873.062071 :RTO009: 9 50.044196 0.000000 823.018049 873.062244 :RTO010: 10 50.044191 0.000000 823.018049 873.062240 :RTO011: 11 50.044183 0.000000 823.018049 873.062232 :RTO012: 12 50.044198 0.000000 823.018048 873.062246 :RTO013: 13 25.473609 0.000000 3536.577559 3562.051169 :RTO014: 14 25.473608 0.000000 3536.577567 3562.051176 :RTO015: 15 25.473586 0.000000 3536.577568 3562.051153 :RTO016: 16 25.473586 0.000000 3536.577568 3562.051153 :RTO017: 17 25.473563 0.000000 3536.577568 3562.051131 :RTO018: 18 25.473563 0.000000 3536.577568 3562.051131 :RTO019: 19 25.473585 0.000000 3536.577568 3562.051153 :RTO020: 20 25.473585 0.000000 3536.577568 3562.051153 :RTO021: 21 25.473523 0.000000 3536.577549 3562.051071 :RTO022: 22 25.473582 0.000000 3536.577575 3562.051157 :RTO023: 23 25.473544 0.000000 3536.577555 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 2 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.262D-09 0.296D-09 0.386D-09 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 2.151E-08 % :CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 2.191E-09 % :INFO : Dynamic rescale 1.102E+01 1.000E-01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Singular value 6.196E+00 Weight 1.000E+00 Projections -1.458E-09 -2.756E-12 :INFO : Singular value 2.896E+00 Weight 1.000E+00 Projections -1.208E-09 -9.013E-10 :INFO : Singular value 1.472E+00 Weight 1.000E+00 Projections -6.088E-09 -3.488E-10 :INFO : Singular value 1.797E-04 Weight 2.087E-01 Projections 3.831E-09 -2.198E-07 :INFO : Singular value 8.927E-08 Weight 6.506E-08 Projections 1.550E-07 1.191E-13 :INFO : Singular value 1.490E-08 Weight 1.813E-09 Projections -1.557E-07 1.083E-15 :INFO : Bounds 0.248D+00 0.200D+00 0.123D+00 0.123D+00 :DIRM : MEMORY 6/8 RESCALE 11.02 RED 0.312 PRED 0.376 NEXT 0.814 COND 1.03E+00 :DIRP : |BROYD|= 2.297E-09 |PRATT|= 1.031E-09 ANGLE= 8.7 DEGREES :DIRB : |BROYD|= 3.017E-09 |PRATT|= 1.352E-09 ANGLE= 12.0 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220506 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.157 0.010 0.157 0.000 partial forces :FOR002: 2.ATOM 0.164 0.009 -0.164 0.000 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 -1.678 partial forces :FOR004: 4.ATOM 1.679 0.000 0.000 -1.679 partial forces :FOR005: 5.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR006: 6.ATOM 0.015 0.000 0.000 0.015 partial forces :FOR007: 7.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR008: 8.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR009: 9.ATOM 0.065 -0.057 0.031 0.000 partial forces :FOR010: 10.ATOM 0.611 0.610 0.027 0.000 partial forces :FOR011: 11.ATOM 0.284 -0.282 0.030 0.000 partial forces :FOR012: 12.ATOM 0.061 0.053 0.031 0.000 partial forces :FOR013: 13.ATOM 1.115 0.000 0.000 -1.115 partial forces :FOR014: 14.ATOM 0.038 0.000 0.000 0.038 partial forces :FOR015: 15.ATOM 0.015 0.000 0.000 -0.015 partial forces :FOR016: 16.ATOM 0.018 0.000 0.000 0.018 partial forces :FOR017: 17.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR018: 18.ATOM 0.005 0.000 0.000 0.005 partial forces :FOR019: 19.ATOM 0.022 0.022 0.001 0.000 partial forces :FOR020: 20.ATOM 0.014 -0.014 0.001 0.000 partial forces :FOR021: 21.ATOM 0.083 0.070 0.045 0.000 partial forces :FOR022: 22.ATOM 0.076 -0.060 0.046 0.000 partial forces :FOR023: 23.ATOM 0.012 0.012 -0.001 0.000 partial forces :FOR024: 24.ATOM 0.002 0.002 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.010 -0.111 -0.111 partial forces :FCA002: 2.ATOM -0.009 0.116 0.116 partial forces :FCA003: 3.ATOM -1.678 0.000 0.000 partial forces :FCA004: 4.ATOM -1.679 0.000 0.000 partial forces :FCA005: 5.ATOM 0.014 0.000 0.000 partial forces :FCA006: 6.ATOM 0.015 0.000 0.000 partial forces :FCA007: 7.ATOM -0.001 0.000 0.000 partial forces :FCA008: 8.ATOM -0.001 0.000 0.000 partial forces :FCA009: 9.ATOM -0.057 0.031 0.000 partial forces :FCA010: 10.ATOM 0.610 0.027 0.000 partial forces :FCA011: 11.ATOM -0.282 0.030 0.000 partial forces :FCA012: 12.ATOM 0.053 0.031 0.000 partial forces :FCA013: 13.ATOM -1.115 0.000 0.000 partial forces :FCA014: 14.ATOM 0.038 0.000 0.000 partial forces :FCA015: 15.ATOM -0.015 0.000 0.000 partial forces :FCA016: 16.ATOM 0.018 0.000 0.000 partial forces :FCA017: 17.ATOM -0.005 0.000 0.000 partial forces :FCA018: 18.ATOM 0.005 0.000 0.000 partial forces :FCA019: 19.ATOM -0.022 -0.001 -0.001 partial forces :FCA020: 20.ATOM 0.014 -0.001 -0.001 partial forces :FCA021: 21.ATOM 0.045 0.000 0.070 partial forces :FCA022: 22.ATOM 0.046 0.000 -0.060 partial forces :FCA023: 23.ATOM -0.001 0.000 0.012 partial forces :FCA024: 24.ATOM 0.000 0.000 0.002 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.010000000 -0.111015765 -0.111015765 partial forces :FGL002: 2.ATOM -0.009000000 0.115965512 0.115965512 partial forces :FGL003: 3.ATOM -1.678000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM -1.679000000 0.000000000 0.000000000 partial forces :FGL005: 5.ATOM 0.014000000 0.000000000 0.000000000 partial forces :FGL006: 6.ATOM 0.015000000 0.000000000 0.000000000 partial forces :FGL007: 7.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL008: 8.ATOM -0.001000000 0.000000000 0.000000000 partial forces :FGL009: 9.ATOM -0.057000000 0.031000000 0.000000000 partial forces :FGL010: 10.ATOM 0.610000000 0.027000000 0.000000000 partial forces :FGL011: 11.ATOM -0.282000000 0.030000000 0.000000000 partial forces :FGL012: 12.ATOM 0.053000000 0.031000000 0.000000000 partial forces :FGL013: 13.ATOM -1.115000000 0.000000000 0.000000000 partial forces :FGL014: 14.ATOM 0.038000000 0.000000000 0.000000000 partial forces :FGL015: 15.ATOM -0.015000000 0.000000000 0.000000000 partial forces :FGL016: 16.ATOM 0.018000000 0.000000000 0.000000000 partial forces :FGL017: 17.ATOM -0.005000000 0.000000000 0.000000000 partial forces :FGL018: 18.ATOM 0.005000000 0.000000000 0.000000000 partial forces :FGL019: 19.ATOM -0.022000000 -0.000707107 -0.000707107 partial forces :FGL020: 20.ATOM 0.014000000 -0.000707107 -0.000707107 partial forces :FGL021: 21.ATOM 0.045000000 0.000000000 0.070000000 partial forces :FGL022: 22.ATOM 0.046000000 0.000000000 -0.060000000 partial forces :FGL023: 23.ATOM -0.001000000 0.000000000 0.012000000 partial forces :FGL024: 24.ATOM 0.000000000 0.000000000 0.002000000 partial forces --------- :ITE034: 34. ITERATION --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL SUBSTANCE: Title LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 180 180 180 Factor: 2.00 ATOMNUMBER= 1 Na1 VCOUL-ZERO = 0.16074E+00 :EFG001: EFG = -0.00042 *10**21 V / m**2 V20 TOT/SRF= 0.00022 0.00002 V22 TOT/SRF= -0.00029 -0.00006 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00042 0.00006 0.00000 -0.00042 0.00000 0.00000 0.00006 0.00016 0.00000 0.00000 0.00017 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 0.00025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0975 0.0000 -0.0975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 5.6 :ETA001: ASYMM. ETA = 0.19555 ATOMNUMBER= 2 Na2 VCOUL-ZERO = 0.16089E+00 :EFG002: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00025 -0.00002 V22 TOT/SRF= 0.00064 0.00005 V22M TOT/SRF= 0.00006 0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00078 0.00006 0.00000 0.00079 0.00000 0.00000 0.00006 -0.00049 0.00000 0.00000 -0.00049 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00029 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0449 0.0000 0.0449 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 2.6 :ETA002: ASYMM. ETA = 0.25420 ATOMNUMBER= 3 Na3 VCOUL-ZERO = 0.16039E+00 :EFG003: EFG = 0.01566 *10**21 V / m**2 V20 TOT/SRF= 0.01356 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 -0.00783 0.00000 0.00000 -0.00783 0.00000 0.00000 0.00000 0.01566 0.00000 0.00000 0.01566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 Na4 VCOUL-ZERO = 0.16127E+00 :EFG004: EFG = -0.01559 *10**21 V / m**2 V20 TOT/SRF= -0.01350 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 0.00780 0.00000 0.00000 0.00780 0.00000 0.00000 0.00000 -0.01559 0.00000 0.00000 -0.01559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 ATOMNUMBER= 5 Na5 VCOUL-ZERO = 0.16074E+00 :EFG005: EFG = 0.00104 *10**21 V / m**2 V20 TOT/SRF= -0.00047 -0.00007 V22 TOT/SRF= -0.00077 -0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 0.00000 0.00000 -0.00050 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 0.00104 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 -0.00055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.04696 ATOMNUMBER= 6 Na6 VCOUL-ZERO = 0.16091E+00 :EFG006: EFG = -0.00123 *10**21 V / m**2 V20 TOT/SRF= 0.00081 0.00006 V22 TOT/SRF= 0.00077 0.00008 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00030 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00123 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 0.00093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.51261 ATOMNUMBER= 7 Na7 VCOUL-ZERO = 0.16079E+00 :EFG007: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 -0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 0.0 :ETA007: ASYMM. ETA = 0.00000 ATOMNUMBER= 8 Na8 VCOUL-ZERO = 0.16085E+00 :EFG008: EFG = 0.00044 *10**21 V / m**2 V20 TOT/SRF= 0.00038 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 0.00044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 0.0 :ETA008: ASYMM. ETA = 0.00000 ATOMNUMBER= 9 Na9 VCOUL-ZERO = 0.16082E+00 :EFG009: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= 0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 0.00002 0.00000 -0.00012 0.00000 0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.5479 0.0000 -0.5479 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 28.7 :ETA009: ASYMM. ETA = 0.19853 ATOMNUMBER= 10 Na10 VCOUL-ZERO = 0.16082E+00 :EFG010: EFG = -0.00341 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00003 0.00000 V22M TOT/SRF= -0.00331 -0.00024 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00013 -0.00331 0.00000 -0.00341 0.00000 0.00000 -0.00331 -0.00006 0.00000 0.00000 0.00322 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9896 0.0000 0.9896 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 44.7 :ETA010: ASYMM. ETA = 0.88793 ATOMNUMBER= 11 Na11 VCOUL-ZERO = 0.16082E+00 :EFG011: EFG = 0.00020 *10**21 V / m**2 V20 TOT/SRF= 0.00018 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00008 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00008 0.00000 -0.00018 0.00000 0.00000 -0.00008 -0.00010 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 0.00020 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9336 0.0000 0.9336 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG011: ANGLE WITH OLD X-AXIS = 43.0 :ETA011: ASYMM. ETA = 0.81064 ATOMNUMBER= 12 Na12 VCOUL-ZERO = 0.16082E+00 :EFG012: EFG = 0.00019 *10**21 V / m**2 V20 TOT/SRF= 0.00017 0.00000 V22 TOT/SRF= -0.00001 0.00000 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00011 -0.00002 0.00000 -0.00012 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 0.00019 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5507 0.0000 0.5507 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG012: ANGLE WITH OLD X-AXIS = 28.8 :ETA012: ASYMM. ETA = 0.21759 ATOMNUMBER= 13 Cl13 VCOUL-ZERO = 0.24803E+00 :EFG013: EFG = 0.00000 *10**21 V / m**2 V20 TOT/SRF= 0.00000 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG013: ANGLE WITH OLD X-AXIS = 0.0 :ETA013: ASYMM. ETA = 0.00000 ATOMNUMBER= 14 Cl14 VCOUL-ZERO = 0.24803E+00 :EFG014: EFG = 0.00051 *10**21 V / m**2 V20 TOT/SRF= 0.00044 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 -0.00025 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00000 0.00051 0.00000 0.00000 0.00051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG014: ANGLE WITH OLD X-AXIS = 0.0 :ETA014: ASYMM. ETA = 0.00000 ATOMNUMBER= 15 Cl15 VCOUL-ZERO = 0.24803E+00 :EFG015: EFG = 0.00023 *10**21 V / m**2 V20 TOT/SRF= 0.00020 0.00000 V22 TOT/SRF= -0.00008 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 0.00023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG015: ANGLE WITH OLD X-AXIS = 0.0 :ETA015: ASYMM. ETA = 0.65812 ATOMNUMBER= 16 Cl16 VCOUL-ZERO = 0.24803E+00 :EFG016: EFG = 0.00024 *10**21 V / m**2 V20 TOT/SRF= 0.00021 0.00000 V22 TOT/SRF= -0.00007 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00019 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG016: ANGLE WITH OLD X-AXIS = 0.0 :ETA016: ASYMM. ETA = 0.59307 ATOMNUMBER= 17 Cl17 VCOUL-ZERO = 0.24802E+00 :EFG017: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00003 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG017: ANGLE WITH OLD X-AXIS = 0.0 :ETA017: ASYMM. ETA = 0.00000 ATOMNUMBER= 18 Cl18 VCOUL-ZERO = 0.24802E+00 :EFG018: EFG = -0.00003 *10**21 V / m**2 V20 TOT/SRF= -0.00002 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG018: ANGLE WITH OLD X-AXIS = 0.0 :ETA018: ASYMM. ETA = 0.00000 ATOMNUMBER= 19 Cl19 VCOUL-ZERO = 0.24802E+00 :EFG019: EFG = -0.00410 *10**21 V / m**2 V20 TOT/SRF= 0.00029 0.00000 V22 TOT/SRF= -0.00055 0.00000 V22M TOT/SRF= -0.00389 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00072 -0.00389 0.00000 -0.00410 0.00000 0.00000 -0.00389 0.00038 0.00000 0.00000 0.00376 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 0.00034 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8692 0.0000 0.8692 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG019: ANGLE WITH OLD X-AXIS = 41.0 :ETA019: ASYMM. ETA = 0.83569 ATOMNUMBER= 20 Cl20 VCOUL-ZERO = 0.24802E+00 :EFG020: EFG = -0.00153 *10**21 V / m**2 V20 TOT/SRF= 0.00030 0.00000 V22 TOT/SRF= -0.00052 0.00000 V22M TOT/SRF= 0.00125 0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00069 0.00125 0.00000 -0.00153 0.00000 0.00000 0.00125 0.00035 0.00000 0.00000 0.00118 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 0.00035 MAIN DIRECTIONS OF THE EFG 1.0000 0.6665 0.0000 -0.6665 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG020: ANGLE WITH OLD X-AXIS = 33.7 :ETA020: ASYMM. ETA = 0.54550 ATOMNUMBER= 21 Cl21 VCOUL-ZERO = 0.24783E+00 :EFG021: EFG = 0.01207 *10**21 V / m**2 V20 TOT/SRF= -0.00527 -0.00005 V22 TOT/SRF= 0.00361 0.00005 V22M TOT/SRF= 0.00827 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00666 0.00827 0.00000 0.01207 0.00000 0.00000 0.00827 -0.00057 0.00000 0.00000 -0.00598 0.00000 0.00000 0.00000 -0.00609 0.00000 0.00000 -0.00609 MAIN DIRECTIONS OF THE EFG 1.0000 -0.6543 0.0000 0.6543 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG021: ANGLE WITH OLD X-AXIS = 33.2 :ETA021: ASYMM. ETA = 0.00892 ATOMNUMBER= 22 Cl22 VCOUL-ZERO = 0.24822E+00 :EFG022: EFG = -0.01172 *10**21 V / m**2 V20 TOT/SRF= 0.00435 0.00006 V22 TOT/SRF= -0.00400 -0.00005 V22M TOT/SRF= 0.00830 0.00009 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00651 0.00830 0.00000 -0.01172 0.00000 0.00000 0.00830 0.00148 0.00000 0.00000 0.00670 0.00000 0.00000 0.00000 0.00503 0.00000 0.00000 0.00503 MAIN DIRECTIONS OF THE EFG 1.0000 0.6284 0.0000 -0.6284 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG022: ANGLE WITH OLD X-AXIS = 32.1 :ETA022: ASYMM. ETA = 0.14248 ATOMNUMBER= 23 Cl23 VCOUL-ZERO = 0.24799E+00 :EFG023: EFG = 0.00079 *10**21 V / m**2 V20 TOT/SRF= -0.00004 0.00001 V22 TOT/SRF= 0.00077 0.00002 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00079 -0.00004 0.00000 0.00079 0.00000 0.00000 -0.00004 -0.00074 0.00000 0.00000 -0.00074 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0243 0.0000 -0.0243 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG023: ANGLE WITH OLD X-AXIS = 1.4 :ETA023: ASYMM. ETA = 0.88441 ATOMNUMBER= 24 Cl24 VCOUL-ZERO = 0.24807E+00 :EFG024: EFG = 0.00174 *10**21 V / m**2 V20 TOT/SRF= -0.00107 -0.00001 V22 TOT/SRF= -0.00112 -0.00001 V22M TOT/SRF= -0.00004 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00050 -0.00004 0.00000 -0.00050 0.00000 0.00000 -0.00004 0.00174 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 -0.00124 0.00000 0.00000 -0.00124 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0169 0.0000 0.0169 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG024: ANGLE WITH OLD X-AXIS = 1.0 :ETA024: ASYMM. ETA = 0.42101 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.217 0.013 0.217 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.227 0.012 -0.227 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 2.793 0.000 0.000 -2.793 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 2.809 0.000 0.000 -2.809 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 0.020 0.000 0.000 0.020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.021 0.000 0.000 0.021 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 0.001 0.000 0.000 -0.001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 0.087 -0.079 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 0.877 0.877 0.030 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF011: 11.ATOM 0.398 -0.396 0.035 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF012: 12.ATOM 0.082 0.073 0.036 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF013: 13.ATOM 1.365 0.000 0.000 1.365 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF014: 14.ATOM 0.417 0.000 0.000 -0.417 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF015: 15.ATOM 0.171 0.000 0.000 0.171 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF016: 16.ATOM 0.207 0.000 0.000 -0.207 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF017: 17.ATOM 0.057 0.000 0.000 0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF018: 18.ATOM 0.057 0.000 0.000 -0.057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF019: 19.ATOM 0.255 -0.255 -0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF020: 20.ATOM 0.170 0.170 -0.006 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF021: 21.ATOM 0.655 -0.553 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF022: 22.ATOM 0.646 0.542 -0.351 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF023: 23.ATOM 0.070 -0.070 0.004 0.000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF024: 24.ATOM 0.054 0.054 0.005 0.000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1662962E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662604E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1662604E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1997669E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.1974617E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986519E-01 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.1986519E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1985984E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.1986595E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986700E-01 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.1986700E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1986255E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986126E-01 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1986126E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.1986255E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.1986254E-01 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222956E-04 :FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.9222956E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209384E-04 :FIT014: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 14 0.9209384E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212669E-04 :FIT015: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 15 0.9212669E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212666E-04 :FIT016: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 16 0.9212666E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215939E-04 :FIT017: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 17 0.9215939E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215939E-04 :FIT018: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 18 0.9215939E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT019: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 19 0.9211889E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT020: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 20 0.9211876E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216619E-04 :FIT021: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 21 0.9216619E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209918E-04 :FIT022: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 22 0.9209918E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212729E-04 :FIT023: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 23 0.9212729E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213471E-04 :FIT024: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 24 0.9213471E-04 :DEN : DENSITY INTEGRAL = -17782.20315600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.94486 -0.94486 :VZERO:v0,v0c,v0x -0.53070 0.00000 -0.53070 v5,v5c,v5x -0.53070 0.00000 -0.53070 :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 APW+lo :E0_0001: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0001: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 APW+lo :E0_0002: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0002: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 APW+lo :E0_0003: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0003: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 APW+lo :E0_0004: E( 0)= -3.7400 E(BOTTOM)= -3.759 E(TOP)= -3.721 LOCAL ORBITAL :E1_0004: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 APW+lo :E0_0005: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0005: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 APW+lo :E0_0006: E( 0)= -3.7405 E(BOTTOM)= -3.759 E(TOP)= -3.722 LOCAL ORBITAL :E1_0006: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 APW+lo :E0_0007: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0007: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 APW+lo :E0_0008: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0008: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 APW+lo :E0_0009: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0009: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 APW+lo :E0_0010: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0010: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 APW+lo :E0_0011: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0011: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 APW+lo :E0_0012: E( 0)= -3.7410 E(BOTTOM)= -3.760 E(TOP)= -3.722 LOCAL ORBITAL :E1_0012: E( 1)= -1.6850 E(BOTTOM)= -1.738 E(TOP)= -1.632 APW+lo :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0013: E( 0)= -0.3432 LOCAL ORBITAL :E1_0013: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0014: E( 0)= -0.3432 LOCAL ORBITAL :E1_0014: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0015: E( 0)= -0.3432 LOCAL ORBITAL :E1_0015: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0016: E( 0)= -0.3432 LOCAL ORBITAL :E1_0016: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0017: E( 0)= -0.3432 LOCAL ORBITAL :E1_0017: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0018: E( 0)= -0.3432 LOCAL ORBITAL :E1_0018: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0019: E( 0)= -0.3432 LOCAL ORBITAL :E1_0019: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0020: E( 0)= -0.3432 LOCAL ORBITAL :E1_0020: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0021: E( 0)= -0.3432 LOCAL ORBITAL :E1_0021: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0022: E( 0)= -0.3432 LOCAL ORBITAL :E1_0022: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0023: E( 0)= -0.3432 LOCAL ORBITAL :E1_0023: E( 1)= -0.3432 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 APW+lo :E0_0024: E( 0)= -0.3432 LOCAL ORBITAL :E1_0024: E( 1)= -0.3432 APW+lo K= 0.25000 0.25000 0.25000 1 :RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377031 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 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-1.6730934 -1.6730722 :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728375 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 :EIG00116: -1.6727442 -1.6727222 -1.6727162 -1.6727099 -1.6727005 :EIG00121: -1.6726898 -1.6726677 -1.6726381 -1.6726243 -1.6725906 :EIG00126: -1.6724028 -1.6723757 -1.6723716 -1.0635792 -1.0565192 :EIG00131: -1.0565029 -1.0564854 -1.0511414 -1.0511207 -1.0511017 :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 :EIG00166: -0.2512518 -0.2512468 -0.2491354 -0.2491315 -0.2491272 :EIG00171: -0.2484466 -0.2484448 -0.2484332 -0.2484292 -0.2484205 :EIG00176: -0.2484158 -0.2405735 -0.2405654 -0.2405565 -0.2405533 :EIG00181: -0.2405448 -0.2405358 -0.2378868 -0.2378776 -0.2378683 :EIG00186: -0.2334448 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813360 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 :EIG00216: -0.1791605 -0.1791594 -0.1791565 -0.1749244 -0.1749105 :EIG00221: -0.1748971 -0.1717552 -0.1717361 -0.1717198 -0.1693546 :EIG00226: -0.1693390 -0.1693236 -0.1678152 -0.1678122 -0.1678107 :EIG00231: -0.1667490 -0.1667319 -0.1667178 -0.1664247 -0.1654515 :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358190 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 :EIG00266: 0.4179056 0.4179079 0.4186337 0.4187207 0.4188051 :EIG00271: 0.4272685 0.4272805 0.4273100 0.4525479 0.4525782 :EIG00276: 0.4526428 0.4526453 0.4527151 0.4527352 0.4770153 :EIG00281: 0.4770468 0.4770929 0.4775354 0.4775953 0.4776450 :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 :EIG00316: 0.5848094 0.5849299 0.5849452 0.5849470 0.5849677 :EIG00321: 0.5850746 0.5938240 0.5938366 0.5938707 0.5957496 :EIG00326: 0.5957640 0.5958531 0.5958566 0.5959492 0.5959615 :EIG00331: 0.6022366 0.6022765 0.6023081 0.6045090 0.6123193 :EIG00336: 0.6123297 0.6123434 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 :EIG00366: 0.7269833 0.7269917 0.7270093 0.7270861 0.7292456 :EIG00371: 0.7292669 0.7292821 0.7378246 0.7378692 0.7379017 :EIG00376: 0.7379028 0.7379600 0.7380054 0.7613636 0.7613669 :EIG00381: 0.7613728 0.7764044 0.7764407 0.7764694 0.7941684 :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 :EIG00416: 0.9050368 0.9231239 0.9231250 0.9271261 0.9271991 :EIG00421: 0.9273102 0.9274258 0.9274322 0.9274441 0.9395862 :EIG00426: 0.9396421 0.9397126 0.9530493 0.9530663 0.9530848 :EIG00431: 0.9582300 1.0124888 1.0199034 1.0199109 1.0199397 :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 :EIG00466: 1.0701422 1.0701579 1.0701617 1.0804560 1.0804796 :EIG00471: 1.0805011 1.0930694 1.0931054 1.0931385 1.0951326 :EIG00476: 1.0998907 1.0999094 1.0999313 1.1062444 1.1063085 :EIG00481: 1.1063538 1.1287007 1.1287517 1.1288009 1.1318482 :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495803 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 :EIG00516: 1.2182442 1.2182683 1.2185726 1.2186166 1.2186469 :EIG00521: 1.2397505 1.2397789 1.2398137 1.2453907 1.2454480 :EIG00526: 1.2455006 1.2483874 1.2484544 1.2485275 1.2614043 :EIG00531: 1.2615453 1.2615535 1.2615569 1.2615584 1.2617049 :EIG00536: 1.2670728 1.2671023 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 :EIG00566: 1.3436265 1.3436366 1.3514122 1.3514178 1.3514191 :EIG00571: 1.3559709 1.3559951 1.3560189 1.3747091 1.3748209 :EIG00576: 1.3749352 1.4031113 1.4031384 1.4031921 1.4032063 :EIG00581: 1.4032395 1.4032439 1.4034605 1.4034760 1.4035154 :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757226 :EIG00616: 1.4962960 1.4964051 1.4965079 1.5147058 1.5147822 :EIG00621: 1.5148495 1.5179095 1.5179412 1.5179517 1.5184257 :EIG00626: 1.5184548 1.5184702 1.5365310 1.5365470 1.5366329 :EIG00631: 1.5366466 1.5367054 1.5367389 1.5596206 1.5596831 :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 :EIG00666: 1.6484445 1.6484647 1.6501858 1.6502107 1.6502513 :EIG00671: 1.6703223 1.6703511 1.6703870 1.6725871 1.6726053 :EIG00676: 1.6726947 1.6727060 1.6728030 1.6728129 1.6894669 :EIG00681: 1.6998900 1.6998941 1.7092823 1.7092963 1.7093812 :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 :EIG00716: 1.8154397 1.8154954 1.8155451 1.8161357 1.8161589 :EIG00721: 1.8161609 1.8229677 1.8230047 1.8230361 1.8246458 :EIG00726: 1.8246517 1.8246682 1.8287648 1.8287661 1.8288024 :EIG00731: 1.8288062 1.8288347 1.8288515 1.8385692 1.8385710 :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 :EIG00766: 1.9244063 1.9244204 1.9244379 1.9323062 1.9323867 :EIG00771: 1.9324837 1.9341816 1.9341819 1.9355722 1.9355750 :EIG00776: 1.9356156 1.9356182 1.9356652 1.9356739 1.9548831 :EIG00781: 1.9549363 1.9549555 1.9549583 1.9549690 1.9550286 :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 :EIG00816: 2.0735705 2.0735813 2.0778270 2.0778524 2.0778725 :EIG00821: 2.0798081 2.0798206 2.0798489 2.0812228 2.0812580 :EIG00826: 2.0812894 2.0910450 2.0910936 2.0911349 2.0911395 :EIG00831: 2.0911616 2.0912347 2.1074507 2.1074608 2.1074751 :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 :EIG00866: 2.1817642 2.1817982 2.1919424 2.1919684 2.1920277 :EIG00871: 2.1920318 2.1920943 2.1921133 2.2029117 2.2030033 :EIG00876: 2.2030909 2.2053267 2.2054349 2.2055448 2.2202827 :EIG00881: 2.2203402 2.2203930 2.2334577 2.2335087 2.2335588 :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 :EIG00916: 2.3000565 2.3000867 2.3001791 2.3001824 2.3002753 :EIG00921: 2.3003047 2.3094470 2.3094971 2.3095005 2.3274783 :EIG00926: 2.3274834 2.3274943 2.3439584 2.3440034 2.3440483 :EIG00931: 2.3706640 2.3707968 2.3709197 2.3756462 2.3756797 :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 :EIG00966: 2.4238112 2.4312941 2.4313030 2.4313301 2.4313400 :EIG00971: 2.4313748 2.4313767 2.4376255 2.4376417 2.4376779 :EIG00976: 2.4376833 2.4377186 2.4377297 2.4383411 2.4383428 :EIG00981: 2.4383774 2.4694053 2.4694569 2.4694993 2.4695007 :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888756 :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** :KPT : NUMBER OF K-POINTS: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.4066 Ry = 5.529 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00246: 246 -0.154535 -0.154535 2.00000000 :BAN00247: 247 -0.154519 -0.154519 2.00000000 :BAN00248: 248 -0.154504 -0.154504 2.00000000 :BAN00249: 249 -0.153840 -0.153840 2.00000000 :BAN00250: 250 -0.153798 -0.153798 2.00000000 :BAN00251: 251 -0.153755 -0.153755 2.00000000 :BAN00252: 252 -0.151677 -0.151677 2.00000000 :BAN00253: 253 -0.151661 -0.151661 2.00000000 :BAN00254: 254 -0.151646 -0.151646 2.00000000 :BAN00255: 255 -0.143225 -0.143225 2.00000000 :BAN00256: 256 -0.143224 -0.143224 2.00000000 :BAN00257: 257 0.263335 0.263335 0.00000000 :BAN00258: 258 0.335819 0.335819 0.00000000 :BAN00259: 259 0.335895 0.335895 0.00000000 :BAN00260: 260 0.335970 0.335970 0.00000000 :BAN00261: 261 0.381410 0.381410 0.00000000 Energy to separate low and high energystates: -0.31775 :NOE : NUMBER OF ELECTRONS = 512.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.14322 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00035 0.00004 0.00012 0.00023 2.500 :POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00072 0.00004 -0.00045 -0.00027 2.500 :POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 :POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 :POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R :VZZ005: -0.00046 0.00093 -0.00047 2.500 :POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R :VZZ006: 0.00026 -0.00113 0.00086 2.500 :POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 :POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 :POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ009: -0.00011 0.00001 -0.00009 0.00019 2.500 :POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ010: -0.00013 -0.00314 -0.00006 0.00019 2.500 :POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ011: -0.00011 -0.00008 -0.00010 0.00020 2.500 :POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R :VZZ012: -0.00011 -0.00001 -0.00009 0.00020 2.500 :POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 :PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 :POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 :PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 :POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 :PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ015: -0.00019 -0.00004 0.00023 2.500 :POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 :PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R :VZZ016: -0.00019 -0.00005 0.00024 2.500 :POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 :PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 :POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 :PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 :POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 :PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ019: -0.00072 -0.00383 0.00038 0.00034 2.500 :POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 :PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ020: -0.00070 0.00123 0.00035 0.00035 2.500 :POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 :PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ021: 0.00657 0.00817 -0.00054 -0.00603 2.500 :POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 :PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ022: -0.00642 0.00820 0.00146 0.00496 2.500 :POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 :PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R :VZZ023: 0.00078 -0.00004 -0.00072 -0.00006 2.500 :POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 :PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R :VZZ024: -0.00049 -0.00004 0.00172 -0.00123 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 512.000000 :SUM : SUM OF EIGENVALUES = -665.208941101 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA001: 1.ATOM 0.115 -0.004 -0.115 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA002: 2.ATOM 0.120 -0.003 0.120 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA003: 3.ATOM 4.828 0.000 0.000 4.828 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA004: 4.ATOM 4.968 0.000 0.000 4.968 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA005: 5.ATOM 0.012 0.000 0.000 -0.012 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA006: 6.ATOM 0.012 0.000 0.000 -0.012 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA007: 7.ATOM 0.001 0.000 0.000 0.001 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA008: 8.ATOM 0.001 0.000 0.000 0.001 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA009: 9.ATOM 0.047 0.041 -0.023 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA010: 10.ATOM 0.756 -0.755 -0.013 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA011: 11.ATOM 0.221 0.220 -0.023 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA012: 12.ATOM 0.044 -0.037 -0.023 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA013: 13.ATOM 1.171 0.000 0.000 -1.171 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA014: 14.ATOM 0.012 0.000 0.000 -0.012 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA015: 15.ATOM 0.003 0.000 0.000 0.003 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA016: 16.ATOM 0.002 0.000 0.000 -0.002 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA017: 17.ATOM 0.001 0.000 0.000 0.001 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA018: 18.ATOM 0.002 0.000 0.000 -0.002 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA019: 19.ATOM 0.004 -0.004 0.000 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA020: 20.ATOM 0.004 0.004 0.000 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA021: 21.ATOM 0.033 0.023 0.024 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA022: 22.ATOM 0.033 -0.021 0.025 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA023: 23.ATOM 0.001 0.001 0.000 0.000 VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FVA024: 24.ATOM 0.003 0.003 0.000 0.000 :FSU001: 1.ATOM 0.017 -0.003 -0.017 0.000 :FSU002: 2.ATOM 0.018 -0.003 0.018 0.000 :FSU003: 3.ATOM 2.953 0.000 0.000 -2.953 :FSU004: 4.ATOM 3.074 0.000 0.000 -3.074 :FSU005: 5.ATOM 0.000 0.000 0.000 0.000 :FSU006: 6.ATOM 0.000 0.000 0.000 0.000 :FSU007: 7.ATOM 0.000 0.000 0.000 0.000 :FSU008: 8.ATOM 0.000 0.000 0.000 0.000 :FSU009: 9.ATOM 0.008 0.007 0.002 0.000 :FSU010: 10.ATOM 0.214 0.214 -0.004 0.000 :FSU011: 11.ATOM 0.023 0.023 0.003 0.000 :FSU012: 12.ATOM 0.008 -0.007 0.002 0.000 :FSU013: 13.ATOM 1.309 0.000 0.000 1.309 :FSU014: 14.ATOM 0.030 0.000 0.000 0.030 :FSU015: 15.ATOM 0.011 0.000 0.000 -0.011 :FSU016: 16.ATOM 0.011 0.000 0.000 0.011 :FSU017: 17.ATOM 0.003 0.000 0.000 -0.003 :FSU018: 18.ATOM 0.004 0.000 0.000 0.004 :FSU019: 19.ATOM 0.015 0.015 0.000 0.000 :FSU020: 20.ATOM 0.011 -0.011 0.000 0.000 :FSU021: 21.ATOM 0.012 -0.003 -0.012 0.000 :FSU022: 22.ATOM 0.013 0.000 -0.013 0.000 :FSU023: 23.ATOM 0.001 0.001 0.000 0.000 :FSU024: 24.ATOM 0.006 -0.006 0.000 0.000 1.ATOM Na1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 0.060 -0.003 -0.060 0.000 :1S 001: 1S -75.535277699 Ry 2.ATOM Na2 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.063 -0.003 0.063 0.000 :1S 002: 1S -75.535055234 Ry 3.ATOM Na3 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 1.115 0.000 0.000 1.115 :1S 003: 1S -75.535747221 Ry 4.ATOM Na4 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 1.130 0.000 0.000 1.130 :1S 004: 1S -75.534477348 Ry 5.ATOM Na5 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 0.006 0.000 0.000 -0.006 :1S 005: 1S -75.535283910 Ry 6.ATOM Na6 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.006 0.000 0.000 -0.006 :1S 006: 1S -75.535048046 Ry 7.ATOM Na7 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 0.000 0.000 0.000 0.000 :1S 007: 1S -75.535240255 Ry 8.ATOM Na8 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 0.000 0.000 0.000 0.000 :1S 008: 1S -75.535196430 Ry 9.ATOM Na9 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 0.022 0.022 -0.005 0.000 :1S 009: 1S -75.535217139 Ry 10.ATOM Na10 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 0.267 -0.267 -0.003 0.000 :1S 010: 1S -75.535216868 Ry 11.ATOM Na11 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO011: 11.ATOM 0.114 0.114 -0.005 0.000 :1S 011: 1S -75.535215821 Ry 12.ATOM Na12 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO012: 12.ATOM 0.021 -0.020 -0.005 0.000 :1S 012: 1S -75.535217354 Ry 13.ATOM Cl13 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO013: 13.ATOM 2.480 0.000 0.000 -2.480 :1S 013: 1S -201.646067538 Ry :2S 013: 2S -18.028637479 Ry :2PP013: 2P* -13.622256894 Ry :2P 013: 2P -13.497586814 Ry 14.ATOM Cl14 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO014: 14.ATOM 0.455 0.000 0.000 0.455 :1S 014: 1S -201.646071921 Ry :2S 014: 2S -18.028641169 Ry :2PP014: 2P* -13.622260657 Ry :2P 014: 2P -13.497590573 Ry 15.ATOM Cl15 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO015: 15.ATOM 0.186 0.000 0.000 -0.186 :1S 015: 1S -201.646074478 Ry :2S 015: 2S -18.028643723 Ry :2PP015: 2P* -13.622263208 Ry :2P 015: 2P -13.497593124 Ry 16.ATOM Cl16 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO016: 16.ATOM 0.225 0.000 0.000 0.225 :1S 016: 1S -201.646074200 Ry :2S 016: 2S -18.028643441 Ry :2PP016: 2P* -13.622262927 Ry :2P 016: 2P -13.497592844 Ry 17.ATOM Cl17 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO017: 17.ATOM 0.062 0.000 0.000 -0.062 :1S 017: 1S -201.646077198 Ry :2S 017: 2S -18.028646443 Ry :2PP017: 2P* -13.622265926 Ry :2P 017: 2P -13.497595842 Ry 18.ATOM Cl18 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO018: 18.ATOM 0.062 0.000 0.000 0.062 :1S 018: 1S -201.646077004 Ry :2S 018: 2S -18.028646247 Ry :2PP018: 2P* -13.622265730 Ry :2P 018: 2P -13.497595647 Ry 19.ATOM Cl19 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO019: 19.ATOM 0.277 0.277 0.005 0.000 :1S 019: 1S -201.646077293 Ry :2S 019: 2S -18.028646501 Ry :2PP019: 2P* -13.622265990 Ry :2P 019: 2P -13.497595906 Ry 20.ATOM Cl20 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO020: 20.ATOM 0.184 -0.184 0.007 0.000 :1S 020: 1S -201.646076769 Ry :2S 020: 2S -18.028645974 Ry :2PP020: 2P* -13.622265464 Ry :2P 020: 2P -13.497595380 Ry 21.ATOM Cl21 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO021: 21.ATOM 0.738 0.623 0.396 0.000 :1S 021: 1S -201.646261430 Ry :2S 021: 2S -18.028832442 Ry :2PP021: 2P* -13.622451738 Ry :2P 021: 2P -13.497781665 Ry 22.ATOM Cl22 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO022: 22.ATOM 0.721 -0.602 0.397 0.000 :1S 022: 1S -201.645872536 Ry :2S 022: 2S -18.028441152 Ry :2PP022: 2P* -13.622060698 Ry :2P 022: 2P -13.497390610 Ry 23.ATOM Cl23 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO023: 23.ATOM 0.082 0.082 -0.005 0.000 :1S 023: 1S -201.646105985 Ry :2S 023: 2S -18.028676380 Ry :2PP023: 2P* -13.622295739 Ry :2P 023: 2P -13.497625663 Ry 24.ATOM Cl24 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO024: 24.ATOM 0.052 -0.052 -0.005 0.000 :1S 024: 1S -201.646030354 Ry :2S 024: 2S -18.028599756 Ry :2PP024: 2P* -13.622219220 Ry :2P 024: 2P -13.497549137 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 50.044757 0.000000 823.018011 873.062768 :RTO002: 2 50.047315 0.000000 823.017862 873.065177 :RTO003: 3 50.048126 0.000000 823.017852 873.065979 :RTO004: 4 50.047634 0.000000 823.017812 873.065447 :RTO005: 5 50.044803 0.000000 823.018013 873.062816 :RTO006: 6 50.047279 0.000000 823.017868 873.065147 :RTO007: 7 50.044409 0.000000 823.018036 873.062445 :RTO008: 8 50.044012 0.000000 823.018059 873.062071 :RTO009: 9 50.044196 0.000000 823.018049 873.062244 :RTO010: 10 50.044191 0.000000 823.018049 873.062240 :RTO011: 11 50.044183 0.000000 823.018049 873.062232 :RTO012: 12 50.044198 0.000000 823.018048 873.062246 :RTO013: 13 25.473609 0.000000 3536.577559 3562.051169 :RTO014: 14 25.473608 0.000000 3536.577567 3562.051176 :RTO015: 15 25.473586 0.000000 3536.577568 3562.051153 :RTO016: 16 25.473586 0.000000 3536.577568 3562.051153 :RTO017: 17 25.473563 0.000000 3536.577568 3562.051131 :RTO018: 18 25.473563 0.000000 3536.577568 3562.051131 :RTO019: 19 25.473585 0.000000 3536.577568 3562.051153 :RTO020: 20 25.473585 0.000000 3536.577568 3562.051153 :RTO021: 21 25.473523 0.000000 3536.577549 3562.051071 :RTO022: 22 25.473582 0.000000 3536.577575 3562.051157 :RTO023: 23 25.473544 0.000000 3536.577555 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :NTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :NTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :NTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :NTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :NTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :NTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :NTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :NTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :NTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :NTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :NTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :NTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :NTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :NTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :NTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :NTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :NTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :NTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :NTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :OTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :OTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :OTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :OTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :OTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :OTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :OTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :OTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :OTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :OTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :OTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :OTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :OTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :OTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :OTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :OTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :OTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :OTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :OTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000000 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000000 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000000 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000000 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000000 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000000 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000000 :DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0000000 :DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0000000 :DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0000000 :DTO014: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 14 = 0.0000000 :DTO015: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 15 = 0.0000000 :DTO016: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 16 = 0.0000000 :DTO017: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 17 = 0.0000000 :DTO018: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 18 = 0.0000000 :DTO019: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 19 = 0.0000000 :DTO020: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 20 = 0.0000000 :DTO021: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 21 = 0.0000000 :DTO022: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 22 = 0.0000000 :DTO023: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 23 = 0.0000000 :DTO024: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 24 = 0.0000000 :DIS : CHARGE DISTANCE ( 0.0000000 for atom 2 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.191D-09 0.204D-09 0.266D-09 ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization active * * Upper Cutoff Lambda 1.0E-01 Lower 3.5E-04 * * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.528E-08 % :CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 1.480E-09 % :INFO : Dynamic rescale 1.072E+01 1.000E-01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Singular value 6.168E+00 Weight 1.000E+00 Projections -2.125E-10 4.143E-12 :INFO : Singular value 3.261E+00 Weight 1.000E+00 Projections -2.174E-10 -2.347E-09 :INFO : Singular value 1.608E+00 Weight 1.000E+00 Projections -2.482E-10 -5.517E-09 :INFO : Singular value 1.401E+00 Weight 1.000E+00 Projections -2.018E-10 4.679E-09 :INFO : Singular value 5.541E-06 Weight 2.505E-04 Projections 6.521E-10 9.480E-11 :INFO : Singular value 8.499E-08 Weight 5.897E-08 Projections 5.196E-10 -8.504E-14 :INFO : Singular value 1.535E-08 Weight 1.924E-09 Projections -7.547E-09 -2.106E-15 :INFO : Bounds 0.177D+00 0.200D+00 0.303D+00 0.177D+00 :DIRM : MEMORY 7/8 RESCALE 10.72 RED 0.696 PRED 0.814 NEXT 0.330 COND 8.81E-01 :DIRP : |BROYD|= 4.837E-09 |PRATT|= 1.025E-09 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 6.146E-09 |PRATT|= 1.331E-09 ANGLE= 10.0 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.177 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 10.1640728 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.1632491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 10.1649621 :CTO005: TOTAL CHARGE IN SPHERE 5 = 10.1640828 :CTO006: TOTAL CHARGE IN SPHERE 6 = 10.1640961 :CTO007: TOTAL CHARGE IN SPHERE 7 = 10.1640887 :CTO008: TOTAL CHARGE IN SPHERE 8 = 10.1640918 :CTO009: TOTAL CHARGE IN SPHERE 9 = 10.1640886 :CTO010: TOTAL CHARGE IN SPHERE 10 = 10.1640869 :CTO011: TOTAL CHARGE IN SPHERE 11 = 10.1640884 :CTO012: TOTAL CHARGE IN SPHERE 12 = 10.1640886 :CTO013: TOTAL CHARGE IN SPHERE 13 = 16.4003247 :CTO014: TOTAL CHARGE IN SPHERE 14 = 16.4003147 :CTO015: TOTAL CHARGE IN SPHERE 15 = 16.4003179 :CTO016: TOTAL CHARGE IN SPHERE 16 = 16.4003180 :CTO017: TOTAL CHARGE IN SPHERE 17 = 16.4003212 :CTO018: TOTAL CHARGE IN SPHERE 18 = 16.4003212 :CTO019: TOTAL CHARGE IN SPHERE 19 = 16.4003173 :CTO020: TOTAL CHARGE IN SPHERE 20 = 16.4003174 :CTO021: TOTAL CHARGE IN SPHERE 21 = 16.4003057 :CTO022: TOTAL CHARGE IN SPHERE 22 = 16.4003545 :CTO023: TOTAL CHARGE IN SPHERE 23 = 16.4003312 :CTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -39940.36220506 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.025179 0.003000 0.025000 0.000000 total forces :FOR002: 2.ATOM 0.026173 0.003000 -0.026000 0.000000 total forces :FOR003: 3.ATOM 0.197000 0.000000 0.000000 0.197000 total forces :FOR004: 4.ATOM 0.215000 0.000000 0.000000 0.215000 total forces :FOR005: 5.ATOM 0.002000 0.000000 0.000000 0.002000 total forces :FOR006: 6.ATOM 0.003000 0.000000 0.000000 0.003000 total forces :FOR007: 7.ATOM 0.000000 0.000000 0.000000 0.000000 total forces :FOR008: 8.ATOM 0.000000 0.000000 0.000000 0.000000 total forces :FOR009: 9.ATOM 0.013454 -0.009000 0.010000 0.000000 total forces :FOR010: 10.ATOM 0.069721 0.069000 0.010000 0.000000 total forces :FOR011: 11.ATOM 0.040262 -0.039000 0.010000 0.000000 total forces :FOR012: 12.ATOM 0.013454 0.009000 0.010000 0.000000 total forces :FOR013: 13.ATOM 0.977000 0.000000 0.000000 -0.977000 total forces :FOR014: 14.ATOM 0.056000 0.000000 0.000000 0.056000 total forces :FOR015: 15.ATOM 0.023000 0.000000 0.000000 -0.023000 total forces :FOR016: 16.ATOM 0.027000 0.000000 0.000000 0.027000 total forces :FOR017: 17.ATOM 0.007000 0.000000 0.000000 -0.007000 total forces :FOR018: 18.ATOM 0.007000 0.000000 0.000000 0.007000 total forces :FOR019: 19.ATOM 0.033015 0.033000 0.001000 0.000000 total forces :FOR020: 20.ATOM 0.021024 -0.021000 0.001000 0.000000 total forces :FOR021: 21.ATOM 0.106532 0.090000 0.057000 0.000000 total forces :FOR022: 22.ATOM 0.099624 -0.081000 0.058000 0.000000 total forces :FOR023: 23.ATOM 0.014036 0.014000 -0.001000 0.000000 total forces :FOR024: 24.ATOM 0.001000 -0.001000 0.000000 0.000000 total forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM -0.003000 -0.017678 -0.017678 total forces :FCA002: 2.ATOM -0.003000 0.018385 0.018385 total forces :FCA003: 3.ATOM 0.197000 0.000000 0.000000 total forces :FCA004: 4.ATOM 0.215000 0.000000 0.000000 total forces :FCA005: 5.ATOM 0.002000 0.000000 0.000000 total forces :FCA006: 6.ATOM 0.003000 0.000000 0.000000 total forces :FCA007: 7.ATOM 0.000000 0.000000 0.000000 total forces :FCA008: 8.ATOM 0.000000 0.000000 0.000000 total forces :FCA009: 9.ATOM -0.009000 0.010000 0.000000 total forces :FCA010: 10.ATOM 0.069000 0.010000 0.000000 total forces :FCA011: 11.ATOM -0.039000 0.010000 0.000000 total forces :FCA012: 12.ATOM 0.009000 0.010000 0.000000 total forces :FCA013: 13.ATOM -0.977000 0.000000 0.000000 total forces :FCA014: 14.ATOM 0.056000 0.000000 0.000000 total forces :FCA015: 15.ATOM -0.023000 0.000000 0.000000 total forces :FCA016: 16.ATOM 0.027000 0.000000 0.000000 total forces :FCA017: 17.ATOM -0.007000 0.000000 0.000000 total forces :FCA018: 18.ATOM 0.007000 0.000000 0.000000 total forces :FCA019: 19.ATOM -0.033000 -0.000707 -0.000707 total forces :FCA020: 20.ATOM 0.021000 -0.000707 -0.000707 total forces :FCA021: 21.ATOM 0.057000 0.000000 0.090000 total forces :FCA022: 22.ATOM 0.058000 0.000000 -0.081000 total forces :FCA023: 23.ATOM -0.001000 0.000000 0.014000 total forces :FCA024: 24.ATOM 0.000000 0.000000 -0.001000 total forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM -0.003000000 -0.017677670 -0.017677670 total forces :FGL002: 2.ATOM -0.003000000 0.018384776 0.018384776 total forces :FGL003: 3.ATOM 0.197000000 0.000000000 0.000000000 total forces :FGL004: 4.ATOM 0.215000000 0.000000000 0.000000000 total forces :FGL005: 5.ATOM 0.002000000 0.000000000 0.000000000 total forces :FGL006: 6.ATOM 0.003000000 0.000000000 0.000000000 total forces :FGL007: 7.ATOM 0.000000000 0.000000000 0.000000000 total forces :FGL008: 8.ATOM 0.000000000 0.000000000 0.000000000 total forces :FGL009: 9.ATOM -0.009000000 0.010000000 0.000000000 total forces :FGL010: 10.ATOM 0.069000000 0.010000000 0.000000000 total forces :FGL011: 11.ATOM -0.039000000 0.010000000 0.000000000 total forces :FGL012: 12.ATOM 0.009000000 0.010000000 0.000000000 total forces :FGL013: 13.ATOM -0.977000000 0.000000000 0.000000000 total forces :FGL014: 14.ATOM 0.056000000 0.000000000 0.000000000 total forces :FGL015: 15.ATOM -0.023000000 0.000000000 0.000000000 total forces :FGL016: 16.ATOM 0.027000000 0.000000000 0.000000000 total forces :FGL017: 17.ATOM -0.007000000 0.000000000 0.000000000 total forces :FGL018: 18.ATOM 0.007000000 0.000000000 0.000000000 total forces :FGL019: 19.ATOM -0.033000000 -0.000707107 -0.000707107 total forces :FGL020: 20.ATOM 0.021000000 -0.000707107 -0.000707107 total forces :FGL021: 21.ATOM 0.057000000 0.000000000 0.090000000 total forces :FGL022: 22.ATOM 0.058000000 0.000000000 -0.081000000 total forces :FGL023: 23.ATOM -0.001000000 0.000000000 0.014000000 total forces :FGL024: 24.ATOM 0.000000000 0.000000000 -0.001000000 total forces :FSUM : Sum of forces Fx,Fy,Fz 0.01300 0.00000 0.00000 phonopy-2.13.1/example/NaCl-wien2k/NaCl.struct000066400000000000000000000047741420207747400210450ustar00rootroot00000000000000Title P LATTICE,NONEQUIV.ATOMS: 8 MODE OF CALC=RELA 10.753111 10.753111 10.753111 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0 NUMBER OF SYMMETRY OPERATIONS phonopy-2.13.1/example/NaCl-wien2k/README000066400000000000000000000006151420207747400176300ustar00rootroot00000000000000This is the README file for NaCl phonon calculation with Wien2k output files. The supercell structures are made by % phonopy --wien2k -c NaCl.struct -d --dim="2 2 2" This is also done for restoring disp.yaml that is used in the next step. FORCE_SETS is obtained by % phonopy --wien2k -f NaCl-001.scf NaCl-002.scf Phonon analysis is done such as % phonopy --wien2k -c NaCl.struct -p band.conf phonopy-2.13.1/example/NaCl-wien2k/band.conf000066400000000000000000000002561420207747400205240ustar00rootroot00000000000000ATOM_NAME = Na Cl DIM = 2 2 2 PRIMITIVE_AXIS = 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5 # FC_SYMMETRY = 1 phonopy-2.13.1/example/NaCl-wien2k/disp.yaml000066400000000000000000000144411420207747400205750ustar00rootroot00000000000000natom: 64 displacements: - atom: 1 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0200000000000000, 0.0000000000000000, 0.0000000000000000 ] - atom: 33 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0200000000000000, 0.0000000000000000, 0.0000000000000000 ] lattice: - [ 21.506222000000001, 0.000000000000001, 0.000000000000001 ] - [ 0.000000000000000, 21.506222000000001, 0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, 21.506222000000001 ] atoms: - symbol: Na # 1 position: [ 0.00000000000000, 0.00000000000000, 0.00000000000000 ] - symbol: Na # 2 position: [ 0.50000000000000, 0.00000000000000, 0.00000000000000 ] - symbol: Na # 3 position: [ 0.00000000000000, 0.50000000000000, 0.00000000000000 ] - symbol: Na # 4 position: [ 0.50000000000000, 0.50000000000000, 0.00000000000000 ] - symbol: Na # 5 position: [ 0.00000000000000, 0.00000000000000, 0.50000000000000 ] - symbol: Na # 6 position: [ 0.50000000000000, 0.00000000000000, 0.50000000000000 ] - symbol: Na # 7 position: [ 0.00000000000000, 0.50000000000000, 0.50000000000000 ] - symbol: Na # 8 position: [ 0.50000000000000, 0.50000000000000, 0.50000000000000 ] - symbol: Na # 9 position: [ 0.00000000000000, 0.25000000000000, 0.25000000000000 ] - symbol: Na # 10 position: [ 0.50000000000000, 0.25000000000000, 0.25000000000000 ] - symbol: Na # 11 position: [ 0.00000000000000, 0.75000000000000, 0.25000000000000 ] - symbol: Na # 12 position: [ 0.50000000000000, 0.75000000000000, 0.25000000000000 ] - symbol: Na # 13 position: [ 0.00000000000000, 0.25000000000000, 0.75000000000000 ] - symbol: Na # 14 position: [ 0.50000000000000, 0.25000000000000, 0.75000000000000 ] - symbol: Na # 15 position: [ 0.00000000000000, 0.75000000000000, 0.75000000000000 ] - symbol: Na # 16 position: [ 0.50000000000000, 0.75000000000000, 0.75000000000000 ] - symbol: Na # 17 position: [ 0.25000000000000, 0.00000000000000, 0.25000000000000 ] - symbol: Na # 18 position: [ 0.75000000000000, 0.00000000000000, 0.25000000000000 ] - symbol: Na # 19 position: [ 0.25000000000000, 0.50000000000000, 0.25000000000000 ] - symbol: Na # 20 position: [ 0.75000000000000, 0.50000000000000, 0.25000000000000 ] - symbol: Na # 21 position: [ 0.25000000000000, 0.00000000000000, 0.75000000000000 ] - symbol: Na # 22 position: [ 0.75000000000000, 0.00000000000000, 0.75000000000000 ] - symbol: Na # 23 position: [ 0.25000000000000, 0.50000000000000, 0.75000000000000 ] - symbol: Na # 24 position: [ 0.75000000000000, 0.50000000000000, 0.75000000000000 ] - symbol: Na # 25 position: [ 0.25000000000000, 0.25000000000000, 0.00000000000000 ] - symbol: Na # 26 position: [ 0.75000000000000, 0.25000000000000, 0.00000000000000 ] - symbol: Na # 27 position: [ 0.25000000000000, 0.75000000000000, 0.00000000000000 ] - symbol: Na # 28 position: [ 0.75000000000000, 0.75000000000000, 0.00000000000000 ] - symbol: Na # 29 position: [ 0.25000000000000, 0.25000000000000, 0.50000000000000 ] - symbol: Na # 30 position: [ 0.75000000000000, 0.25000000000000, 0.50000000000000 ] - symbol: Na # 31 position: [ 0.25000000000000, 0.75000000000000, 0.50000000000000 ] - symbol: Na # 32 position: [ 0.75000000000000, 0.75000000000000, 0.50000000000000 ] - symbol: Cl # 33 position: [ 0.25000000000000, 0.25000000000000, 0.25000000000000 ] - symbol: Cl # 34 position: [ 0.75000000000000, 0.25000000000000, 0.25000000000000 ] - symbol: Cl # 35 position: [ 0.25000000000000, 0.75000000000000, 0.25000000000000 ] - symbol: Cl # 36 position: [ 0.75000000000000, 0.75000000000000, 0.25000000000000 ] - symbol: Cl # 37 position: [ 0.25000000000000, 0.25000000000000, 0.75000000000000 ] - symbol: Cl # 38 position: [ 0.75000000000000, 0.25000000000000, 0.75000000000000 ] - symbol: Cl # 39 position: [ 0.25000000000000, 0.75000000000000, 0.75000000000000 ] - symbol: Cl # 40 position: [ 0.75000000000000, 0.75000000000000, 0.75000000000000 ] - symbol: Cl # 41 position: [ 0.25000000000000, 0.00000000000000, 0.00000000000000 ] - symbol: Cl # 42 position: [ 0.75000000000000, 0.00000000000000, 0.00000000000000 ] - symbol: Cl # 43 position: [ 0.25000000000000, 0.50000000000000, 0.00000000000000 ] - symbol: Cl # 44 position: [ 0.75000000000000, 0.50000000000000, 0.00000000000000 ] - symbol: Cl # 45 position: [ 0.25000000000000, 0.00000000000000, 0.50000000000000 ] - symbol: Cl # 46 position: [ 0.75000000000000, 0.00000000000000, 0.50000000000000 ] - symbol: Cl # 47 position: [ 0.25000000000000, 0.50000000000000, 0.50000000000000 ] - symbol: Cl # 48 position: [ 0.75000000000000, 0.50000000000000, 0.50000000000000 ] - symbol: Cl # 49 position: [ 0.00000000000000, 0.25000000000000, 0.00000000000000 ] - symbol: Cl # 50 position: [ 0.50000000000000, 0.25000000000000, 0.00000000000000 ] - symbol: Cl # 51 position: [ 0.00000000000000, 0.75000000000000, 0.00000000000000 ] - symbol: Cl # 52 position: [ 0.50000000000000, 0.75000000000000, 0.00000000000000 ] - symbol: Cl # 53 position: [ 0.00000000000000, 0.25000000000000, 0.50000000000000 ] - symbol: Cl # 54 position: [ 0.50000000000000, 0.25000000000000, 0.50000000000000 ] - symbol: Cl # 55 position: [ 0.00000000000000, 0.75000000000000, 0.50000000000000 ] - symbol: Cl # 56 position: [ 0.50000000000000, 0.75000000000000, 0.50000000000000 ] - symbol: Cl # 57 position: [ 0.00000000000000, 0.00000000000000, 0.25000000000000 ] - symbol: Cl # 58 position: [ 0.50000000000000, 0.00000000000000, 0.25000000000000 ] - symbol: Cl # 59 position: [ 0.00000000000000, 0.50000000000000, 0.25000000000000 ] - symbol: Cl # 60 position: [ 0.50000000000000, 0.50000000000000, 0.25000000000000 ] - symbol: Cl # 61 position: [ 0.00000000000000, 0.00000000000000, 0.75000000000000 ] - symbol: Cl # 62 position: [ 0.50000000000000, 0.00000000000000, 0.75000000000000 ] - symbol: Cl # 63 position: [ 0.00000000000000, 0.50000000000000, 0.75000000000000 ] - symbol: Cl # 64 position: [ 0.50000000000000, 0.50000000000000, 0.75000000000000 ] phonopy-2.13.1/example/NaCl/000077500000000000000000000000001420207747400155515ustar00rootroot00000000000000phonopy-2.13.1/example/NaCl/BORN000066400000000000000000000001771420207747400162410ustar00rootroot0000000000000014.400 2.43533967 0 0 0 2.43533967 0 0 0 2.43533967 1.08703 0 0 0 1.08703 0 0 0 1.08703 -1.08672 0 0 0 -1.08672 0 0 0 -1.08672 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0.0000000000 -0.0001925900 -0.0000113300 0.0000000000 0.0001898400 0.0013674700 0.0020506700 0.0000000000 0.0013743700 -0.0020695000 0.0000000000 0.0013674700 -0.0020506700 0.0000000000 0.0013743700 0.0020695000 0.0000000000 -0.0000146100 0.0001925900 0.0000000000 -0.0000113300 -0.0001898400 0.0000000000 -0.0000146100 -0.0001925900 0.0000000000 -0.0000113300 0.0001898400 0.0000000000 phonopy-2.13.1/example/NaCl/NaCl-band-gv.py000066400000000000000000000022141420207747400202530ustar00rootroot00000000000000"""Example of band structure and group velocity calculation by NaCl.""" from typing import List import numpy as np import phonopy def _append_band(bands, q_start, q_end): band = [] nq = 51 for i in range(nq): band.append( np.array(q_start) + (np.array(q_end) - np.array(q_start)) / (nq - 1) * i ) bands.append(band) phonon = phonopy.load( unitcell_filename="POSCAR-unitcell", born_filename="BORN", force_sets_filename="FORCE_SETS", supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], ) bands = List[List] _append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.0, 0.0]) _append_band(bands, [0.5, 0.0, 0.0], [0.5, 0.5, 0.0]) _append_band(bands, [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]) _append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.5, 0.5]) phonon.run_band_structure(bands, with_group_velocities=True) band_dict = phonon.get_band_structure_dict() frequencies = band_dict["frequencies"] group_velocities = band_dict["group_velocities"] print(len(frequencies)) print(frequencies[0].shape) print(len(group_velocities)) print(group_velocities[0].shape) phonopy-2.13.1/example/NaCl/NaCl-band.py000066400000000000000000000011111420207747400176340ustar00rootroot00000000000000"""NaCl band structure calculation example.""" import phonopy from phonopy.phonon.band_structure import get_band_qpoints phonon = phonopy.load( supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], unitcell_filename="POSCAR-unitcell", force_sets_filename="FORCE_SETS", born_filename="BORN", ) points = get_band_qpoints( [[[0.5, 0, 0.5], [0, 0, 0], [0.5, 0.5, 0.5], [0.5, 0.25, 0.75]]], 51 ) phonon.run_band_structure(points, labels=["X", r"$\Gamma$", "L", "W"]) phonon.plot_band_structure().show() phonopy-2.13.1/example/NaCl/NaCl-dynmat.py000066400000000000000000000021141420207747400202300ustar00rootroot00000000000000"""NaCl example to obtain dynamical matrix.""" import numpy as np import yaml import phonopy phonon = phonopy.load( supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], unitcell_filename="POSCAR-unitcell", force_sets_filename="FORCE_SETS", born_filename="BORN", ) q = [0.1, 0.1, 0.1] dynmat = phonon.get_dynamical_matrix_at_q(q) print(dynmat) phonon.run_qpoints(q, with_dynamical_matrices=True) print(phonon.get_qpoints_dict()["frequencies"][0]) phonon.write_yaml_qpoints_phonon() data = yaml.load(open("qpoints.yaml"), Loader=yaml.FullLoader) dynmat_from_yaml = [] dynmat_data = data["phonon"][0]["dynamical_matrix"] for row in dynmat_data: vals = np.reshape(row, (-1, 2)) dynmat_from_yaml.append(vals[:, 0] + vals[:, 1] * 1j) dynmat_from_yaml = np.array(dynmat_from_yaml) print(dynmat_from_yaml) ( eigvals, eigvecs, ) = np.linalg.eigh(dynmat) frequencies = np.sqrt(np.abs(eigvals.real)) * np.sign(eigvals.real) conversion_factor_to_THz = 15.633302 print(frequencies * conversion_factor_to_THz) phonopy-2.13.1/example/NaCl/NaCl-gv.py000066400000000000000000000014421420207747400173530ustar00rootroot00000000000000"""Group velocity example by NaCl.""" import matplotlib.pyplot as plt import numpy as np import phonopy phonon = phonopy.load( unitcell_filename="POSCAR-unitcell", born_filename="BORN", force_sets_filename="FORCE_SETS", supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], ) phonon.run_mesh([31, 31, 31], with_group_velocities=True) phonon_mesh = phonon.get_mesh_dict() frequencies = phonon_mesh["frequencies"] group_velocity = phonon_mesh["group_velocities"] gv_norm = np.sqrt((group_velocity ** 2).sum(axis=2)) for i, (f, g) in enumerate(zip(frequencies.T, gv_norm.T)): plt.plot(f, g, "o", label=("band%d" % (i + 1))) plt.legend() plt.xlabel("Frequency (THz)") plt.ylabel("|group-velocity| (THz.A)") plt.show() phonopy-2.13.1/example/NaCl/NaCl-read_write_fc.py000066400000000000000000000012351420207747400215340ustar00rootroot00000000000000"""Example to read and write FORCE_CONSTANTS file.""" import phonopy from phonopy.file_IO import parse_FORCE_CONSTANTS, write_FORCE_CONSTANTS phonon = phonopy.load( supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], unitcell_filename="POSCAR-unitcell", force_sets_filename="FORCE_SETS", born_filename="BORN", ) write_FORCE_CONSTANTS(phonon.force_constants, filename="FORCE_CONSTANTS") force_constants = parse_FORCE_CONSTANTS() phonon.force_constants = force_constants phonon.symmetrize_force_constants() write_FORCE_CONSTANTS(phonon.force_constants, filename="FORCE_CONSTANTS_NEW") phonopy-2.13.1/example/NaCl/NaCl-yaml.py000066400000000000000000000007651420207747400177100ustar00rootroot00000000000000"""Example to obtain PhonopyYaml instance.""" import phonopy from phonopy.interface.phonopy_yaml import PhonopyYaml phonon = phonopy.load( supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], unitcell_filename="POSCAR-unitcell", force_sets_filename="FORCE_SETS", born_filename="BORN", ) phpy_yaml = PhonopyYaml(calculator="vasp", settings={"force_constants": True}) phpy_yaml.set_phonon_info(phonon) print(phpy_yaml) phonopy-2.13.1/example/NaCl/NaCl.py000066400000000000000000000077341420207747400167530ustar00rootroot00000000000000"""Example of NaCl calculation.""" from typing import List import numpy as np from phonopy import Phonopy from phonopy.file_IO import parse_BORN, parse_FORCE_SETS from phonopy.interface.vasp import read_vasp # from phonopy.structure.atoms import PhonopyAtoms def _append_band(bands, q_start, q_end): band = [] for i in range(51): band.append(np.array(q_start) + (np.array(q_end) - np.array(q_start)) / 50 * i) bands.append(band) # NaCl crystal structure is read from POSCAR. unitcell = read_vasp("POSCAR-unitcell") # This can be given via a PhonopyAtoms class as follows: # unitcell = PhonopyAtoms(symbols=(['Na'] * 4 + ['Cl'] * 4), # cell=(np.eye(3) * 5.6903014761756712), # scaled_positions=[[0, 0, 0], # [0, 0.5, 0.5], # [0.5, 0, 0.5], # [0.5, 0.5, 0], # [0.5, 0.5, 0.5], # [0.5, 0, 0], # [0, 0.5, 0], # [0, 0, 0.5]]) phonon = Phonopy( unitcell, [[2, 0, 0], [0, 2, 0], [0, 0, 2]], primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], ) symmetry = phonon.get_symmetry() print("Space group: %s" % symmetry.get_international_table()) force_sets = parse_FORCE_SETS() phonon.dataset = force_sets phonon.produce_force_constants() primitive = phonon.primitive # Born effective charges and dielectric constants are read from BORN file. nac_params = parse_BORN(primitive, filename="BORN") # Or it can be of course given by hand as follows: # born = [[[1.08703, 0, 0], # [0, 1.08703, 0], # [0, 0, 1.08703]], # [[-1.08672, 0, 0], # [0, -1.08672, 0], # [0, 0, -1.08672]]] # epsilon = [[2.43533967, 0, 0], # [0, 2.43533967, 0], # [0, 0, 2.43533967]] # factors = 14.400 # nac_params = {'born': born, # 'factor': factors, # 'dielectric': epsilon} phonon.nac_params = nac_params # BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5 bands = List[List] _append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.0, 0.0]) _append_band(bands, [0.5, 0.0, 0.0], [0.5, 0.5, 0.0]) _append_band(bands, [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]) _append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.5, 0.5]) phonon.set_band_structure(bands) band_dict = phonon.get_band_structure_dict() q_points = band_dict["qpoints"] distances = band_dict["distances"] frequencies = band_dict["frequencies"] eigvecs = band_dict["eigenvectors"] for q_path, d_path, freq_path in zip(q_points, distances, frequencies): for q, d, freq in zip(q_path, d_path, freq_path): print( ("%10.5f %5.2f %5.2f %5.2f " + (" %7.3f" * len(freq))) % ((d, q[0], q[1], q[2]) + tuple(freq)) ) phonon.plot_band_structure().show() # Mesh sampling 20x20x20 phonon.run_mesh(mesh=[20, 20, 20]) phonon.run_thermal_properties(t_step=10, t_max=1000, t_min=0) # DOS phonon.run_total_dos(sigma=0.1) dos_dict = phonon.get_total_dos_dict() for omega, dos in zip(dos_dict["frequency_points"], dos_dict["total_dos"]): print("%15.7f%15.7f" % (omega, dos)) phonon.plot_total_dos().show() # Thermal properties tprop_dict = phonon.get_thermal_properties_dict() for t, free_energy, entropy, cv in zip( tprop_dict["temperatures"], tprop_dict["free_energy"], tprop_dict["entropy"], tprop_dict["heat_capacity"], ): print(("%12.3f " + "%15.7f" * 3) % (t, free_energy, entropy, cv)) phonon.plot_thermal_properties().show() # PDOS phonon.run_mesh(mesh=[10, 10, 10], is_mesh_symmetry=False, with_eigenvectors=True) phonon.run_projected_dos(use_tetrahedron_method=True) pdos_dict = phonon.get_projected_dos_dict() omegas = pdos_dict["frequency_points"] pdos = pdos_dict["projected_dos"] pdos_indices = [[0], [1]] phonon.plot_projected_dos(pdos_indices=pdos_indices, legend=pdos_indices).show() phonopy-2.13.1/example/NaCl/POSCAR-unitcell000066400000000000000000000013361420207747400203030ustar00rootroot00000000000000Na Cl 1.00000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 4 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 phonopy-2.13.1/example/NaCl/README000066400000000000000000000017601420207747400164350ustar00rootroot00000000000000NaCl example. Details are presented on the phonopy document at http://phonopy.github.io/phonopy/examples.html. Shortly the usage is shown here, too. The supercells with displacements were created by % phonopy -d --dim 2 2 2 --pa auto -c POSCAR-unitcell FORSE_SETS is obtained by % phonopy -f vasprun.xml-001 vasprun.xml-002 Band structure is plotted by % phonopy -p --nac --dim="2 2 2" --pa="0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0" \ --band="0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5" PDOS is plotted by: % phonopy -p --nac --dim="2 2 2" --pa="0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0" \ --mesh="15 15 15" --pdos="1, 2" --thm Both are plotted together by: % phonopy -p --nac --dim="2 2 2" --pa="0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0" \ --band="0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5" \ --mesh="15 15 15" --pdos="1, 2" --thm NaCl.py, NaCl-yaml.py, and NaCl-read_write_fc.py are phonopy API examples, which are executed by, e.g., % python NaCl.py phonopy-2.13.1/example/NaCl/band-pdos.conf000066400000000000000000000002031420207747400202620ustar00rootroot00000000000000DIM = 2 2 2 PRIMITIVE_AXIS = AUTO BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5 MP = 41 41 41 PDOS = 1, 2 phonopy-2.13.1/example/NaCl/band.conf000066400000000000000000000001511420207747400173210ustar00rootroot00000000000000DIM = 2 2 2 PRIMITIVE_AXIS = AUTO BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5 phonopy-2.13.1/example/NaCl/disp.yaml000066400000000000000000000173751420207747400174110ustar00rootroot00000000000000natom: 64 displacements: - atom: 1 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - atom: 33 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] lattice: - [ 11.380602952351342, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.380602952351342, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.380602952351342 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 phonopy-2.13.1/example/NaCl/pdos.conf000066400000000000000000000000741420207747400173660ustar00rootroot00000000000000DIM = 2 2 2 MP = 41 41 41 PRIMITIVE_AXIS = AUTO PDOS = 1, 2 phonopy-2.13.1/example/NaCl/phonopy_disp.yaml000066400000000000000000000276531420207747400211650ustar00rootroot00000000000000phonopy: version: 2.7.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "POSCAR-unitcell" create_displacements: ".true." primitive_axes: "auto" dim: "2 2 2" physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2" space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3" primitive_matrix: - [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] - [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] - [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 2 ] primitive_cell: lattice: - [ 0.000000000000000, 2.845150738087836, 2.845150738087836 ] # a - [ 2.845150738087836, 0.000000000000000, 2.845150738087836 ] # b - [ 2.845150738087836, 2.845150738087836, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.175737613233118, 0.175737613233118, 0.175737613233118 ] # a* - [ 0.175737613233118, -0.175737613233118, 0.175737613233118 ] # b* - [ 0.175737613233118, 0.175737613233118, -0.175737613233118 ] # c* unit_cell: lattice: - [ 5.690301476175671, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.690301476175671, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.690301476175671 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 supercell: lattice: - [ 11.380602952351342, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.380602952351342, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.380602952351342 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 displacements: - atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] phonopy-2.13.1/example/NaCl/vasprun.xml-001000066400000000000000000001321061420207747400202720ustar00rootroot00000000000000 vasp 4.6.35 3Apr08 complex parallel LinuxIFC 2011 05 26 10:16:55 accurate 38 T 5 0.00000001 -1 300.00000000 F 0 0.20000000 F F 2 2 2 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.25000000 0.25000000 0.25000000 1.00000000 unknown system F accura 300.00000000 368.05600000 0.00000001 38 10 268 448.00000000 0 0.20000000 F 0.00000000 0.00000000 -100 2 0 2 1 1 F 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 -1.00000000 F 0.00000000 0.00000000 1.00000000 F 0.00000000 0.00000000 0.00000000 F -- 0 F F -- 60 0 5 300.00000000 T 0.00000000 0.00000000 0.30000000 4 0.10000000 0.40000000 1.00000000 0.10000000 1.60000000 1.00000000 4 -45 100.00000000 1 1 5 0 F -100.00000000 0.00000000 64 64 64 128 128 128 T 0 -1 2 0.00000000 0.00000010 0 0.50000000 -3.00000000 0.00010000 0.00010000 1 1 256 16.00000000 2 0.00001000 F -1.00000000 -1.00000000 301 10.00000000 -10.00000000 2 F F F F F F 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 4 256 T F F F F 3 F 22.99000000 35.45300000 T F T F 0 F 0 64 2 ion element atomtype Na 1 Na 1 Na 1 Na 1 Na 1 Na 1 Na 1 Na 1 Na 1 Na 1 Na 1 Na 1 Na 1 Na 1 Na 1 Na 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phonopy-2.13.1/example/Si-CP2K/000077500000000000000000000000001420207747400160045ustar00rootroot00000000000000phonopy-2.13.1/example/Si-CP2K/README.md000066400000000000000000000015011420207747400172600ustar00rootroot00000000000000# Example for the CP2K Phonopy interface using bulk silicon To create supercells with displacements: ```console $ phonopy --cp2k -c Si.inp -d --dim="2 2 2" ``` A perfect 2x2x2 supercell (`Si-supercell-000.inp`) and one 2x2x2 supercells (`supercell-001.inp`) of the conventional unit cell written in `Si.inp` are created. In addition, a `phonopy_disp.yaml` file is created. After the force calculation with the crystal structure in `supercell-001.inp`, it is needed to create `FORCE_SETS` file by running: ```console $ phonopy --cp2k -f Si-supercell-001-forces-1_0.xyz ``` Here the `.xyz` files are supposed to contain the forces on atoms calculated by CP2K. To plot the phonon band structure: ```console $ phonopy --cp2k -c Si.inp -p --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/2 1/2 0 0 0 1/2 0 1/2" ``` phonopy-2.13.1/example/Si-CP2K/Si-supercell-001-forces-1_0.xyz000066400000000000000000000113651420207747400232670ustar00rootroot00000000000000 ATOMIC FORCES in [a.u.] # Atom Kind Element X Y Z 1 1 Si -0.00258246 -0.00000000 0.00000000 2 1 Si 0.00000263 -0.00000000 -0.00000000 3 1 Si 0.00000960 -0.00000000 0.00000000 4 1 Si 0.00001002 -0.00000000 0.00000000 5 1 Si 0.00000960 -0.00000000 -0.00000000 6 1 Si 0.00001002 -0.00000000 0.00000000 7 1 Si -0.00005823 -0.00000000 -0.00000000 8 1 Si 0.00000505 -0.00000000 -0.00000000 9 1 Si -0.00009729 0.00002239 0.00002239 10 1 Si -0.00000214 0.00000116 0.00000116 11 1 Si -0.00009723 0.00002205 -0.00002205 12 1 Si -0.00000210 0.00000116 -0.00000116 13 1 Si -0.00009723 -0.00002205 0.00002205 14 1 Si -0.00000210 -0.00000116 0.00000116 15 1 Si -0.00009729 -0.00002239 -0.00002239 16 1 Si -0.00000214 -0.00000116 -0.00000116 17 1 Si 0.00002940 -0.00002218 0.00004007 18 1 Si 0.00002963 -0.00002245 -0.00004040 19 1 Si 0.00000143 -0.00000105 -0.00001033 20 1 Si 0.00000140 -0.00000106 0.00001031 21 1 Si 0.00002940 0.00002218 -0.00004007 22 1 Si 0.00002963 0.00002245 0.00004040 23 1 Si 0.00000143 0.00000105 0.00001033 24 1 Si 0.00000140 0.00000106 -0.00001031 25 1 Si 0.00002940 0.00004007 -0.00002218 26 1 Si 0.00002963 -0.00004040 -0.00002245 27 1 Si 0.00002940 -0.00004007 0.00002218 28 1 Si 0.00002963 0.00004041 0.00002245 29 1 Si 0.00000143 -0.00001033 -0.00000105 30 1 Si 0.00000140 0.00001031 -0.00000106 31 1 Si 0.00000143 0.00001033 0.00000105 32 1 Si 0.00000140 -0.00001031 0.00000106 33 1 Si -0.00000450 0.00000851 0.00000851 34 1 Si 0.00003964 0.00000607 0.00000607 35 1 Si 0.00000621 0.00000586 0.00000687 36 1 Si -0.00000739 0.00000868 0.00000743 37 1 Si 0.00000621 0.00000687 0.00000586 38 1 Si -0.00000739 0.00000744 0.00000868 39 1 Si 0.00000095 0.00000753 0.00000753 40 1 Si 0.00065536 0.00040290 0.00040290 41 1 Si 0.00000095 -0.00000753 -0.00000753 42 1 Si 0.00065536 -0.00040290 -0.00040290 43 1 Si 0.00000621 -0.00000687 -0.00000586 44 1 Si -0.00000739 -0.00000744 -0.00000868 45 1 Si 0.00000621 -0.00000586 -0.00000687 46 1 Si -0.00000739 -0.00000868 -0.00000743 47 1 Si -0.00000450 -0.00000851 -0.00000851 48 1 Si 0.00003964 -0.00000607 -0.00000607 49 1 Si -0.00000739 -0.00000737 0.00000878 50 1 Si 0.00000630 -0.00000684 0.00000588 51 1 Si 0.00064929 -0.00039169 0.00039169 52 1 Si 0.00000096 -0.00000744 0.00000744 53 1 Si 0.00003924 -0.00000597 0.00000597 54 1 Si -0.00000448 -0.00000847 0.00000847 55 1 Si -0.00000739 -0.00000877 0.00000737 56 1 Si 0.00000630 -0.00000587 0.00000684 57 1 Si -0.00000739 0.00000877 -0.00000737 58 1 Si 0.00000630 0.00000587 -0.00000684 59 1 Si 0.00003924 0.00000597 -0.00000597 60 1 Si -0.00000448 0.00000847 -0.00000847 61 1 Si 0.00064929 0.00039169 -0.00039169 62 1 Si 0.00000096 0.00000744 -0.00000744 63 1 Si -0.00000739 0.00000737 -0.00000878 64 1 Si 0.00000630 0.00000684 -0.00000588 SUM OF ATOMIC FORCES 0.00000002 0.00000000 0.00000000 0.00000002 phonopy-2.13.1/example/Si-CP2K/Si.inp000066400000000000000000000027151420207747400170740ustar00rootroot00000000000000 &GLOBAL PROJECT Si RUN_TYPE ENERGY_FORCE PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC XYZ &END POISSON &SCF SCF_GUESS ATOMIC MAX_SCF 300 ADDED_MOS 100 &DIAGONALIZATION ALGORITHM STANDARD EPS_ADAPT 0.01 &END DIAGONALIZATION &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 300 &END SMEAR &MIXING METHOD BROYDEN_MIXING ALPHA 0.2 BETA 1.5 NBROYDEN 8 &END MIXING &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC [angstrom] 5.4661639157319968 5.4661639157319968 5.4661639157319968 PERIODIC XYZ &END CELL &COORD SCALED Si 0.875 0.875 0.875 Si 0.875 0.375 0.375 Si 0.375 0.875 0.375 Si 0.375 0.375 0.875 Si 0.125 0.125 0.125 Si 0.125 0.625 0.625 Si 0.625 0.125 0.625 Si 0.625 0.625 0.125 &END COORD &KIND Si ELEMENT Si BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE &END KIND &END SUBSYS &PRINT &FORCES FILENAME forces &END FORCES &END PRINT &END FORCE_EVAL phonopy-2.13.1/example/Si-CRYSTAL/000077500000000000000000000000001420207747400164265ustar00rootroot00000000000000phonopy-2.13.1/example/Si-CRYSTAL/README000066400000000000000000000020311420207747400173020ustar00rootroot00000000000000Si phonon dispersions CRYSTAL output file is crystal.o. This is the default file name for the CRYSTAL interface, so, the -c crystal.o parameter is not needed 1) Create displaced supercells: phonopy --crystal --dim="4 4 4" -d Complete CRYSTAL inputs can be prepared manually or with the help of a template (see TEMPLATE) 2) Run the supercell input with CRYSTAL Here supercell-001.o has been pre-calculated with CRYSTAL17 at the DFT-PBE0/SVP level of theory. 3) Collect forces: phonopy --crystal -f supercell-*o 4) Calculate phonon dispersion data into band.yaml and save band.pdf: phonopy --crystal --dim="4 4 4" -p -s band.conf Plot the phonon dispersion in cm^{-1} units: (factor = CrystalToTHz * THzToCm = 15.633302 * 33.356410) phonopy --crystal --dim="4 4 4" -p -s --factor=521.47083 band.conf Create a formatted plot (here band.yaml is in cm^{-1) units): phonopy-bandplot --fmin=0 --line --ylabel="Frequency (cm\$^{-1}\$)" --band-labels="`grep BAND_LABELS band.conf | cut -d= -f2-`" -o dispersion.pdf phonopy-2.13.1/example/Si-CRYSTAL/TEMPLATE000066400000000000000000000014571420207747400175730ustar00rootroot0000000000000014 7 0 0 5 2.0 1.0 6903.7118686 0.13373962995E-02 1038.4346419 0.99966546241E-02 235.87581480 0.44910165101E-01 66.069385169 0.11463638540 20.247945761 0.10280063858 0 0 3 2.0 1.0 34.353481730 0.70837285010E-01 3.6370788192 -0.43028836252 1.4002048599 -0.41382774969 0 0 1 2.0 1.0 0.25943211957 1.0000000000 0 1 1 0.0 1.0 0.12000000000 1.0 1.0 0 2 5 6.0 1.0 179.83907373 0.61916656462E-02 41.907258846 0.43399431982E-01 12.955294367 0.15632019351 4.4383267393 0.29419996982 1.5462247904 0.23536823814 0 2 1 2.0 1.0 0.40981363585 1.0000000000 0 3 1 0.0 1.0 0.35000000000 1.0000000000 99 0 ENDBAS DFT PBE0 END SHRINK 1 1 TOLINTEG 8 8 8 8 16 MAXCYCLE 60 FMIXING 80 EXCHSIZE 30000000 BIPOSIZE 30000000 phonopy-2.13.1/example/Si-CRYSTAL/band.conf000066400000000000000000000003571420207747400202060ustar00rootroot00000000000000BAND = 0 0 0 1/2 0 1/2 1/2 1/4 3/4 3/8 3/8 3/4 0 0 0 1/2 1/2 1/2 5/8 1/4 5/8 1/2 1/4 3/4 1/2 1/2 1/2 3/8 3/8 3/4, 5/8 1/4 5/8 1/2 0 1/2 BAND_LABELS = $\Gamma$ X W K $\Gamma$ L U W L K:U X BAND_POINTS = 101 phonopy-2.13.1/example/Si-CRYSTAL/crystal.o000066400000000000000000001326271420207747400203020ustar00rootroot00000000000000Date: 2018-06-10 13:26:51 Running on: compute-0-0 Temporary directory: /chemtemp/CRY_7230 Executable: /share/apps/chem/crystal/c17/bin/v1_0_2/Pcrystal Output: /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.o Input data crystal.d12 si_cF8_alpha at PBE0/SVP level of theory CRYSTAL 0 0 0 227 5.44897370 1 14 .125 .125 .125 FREQCALC NUMDERIV 2 ENDFREQ END 14 7 0 0 5 2.0 1.0 6903.7118686 0.13373962995E-02 1038.4346419 0.99966546241E-02 235.87581480 0.44910165101E-01 66.069385169 0.11463638540 20.247945761 0.10280063858 0 0 3 2.0 1.0 34.353481730 0.70837285010E-01 3.6370788192 -0.43028836252 1.4002048599 -0.41382774969 0 0 1 2.0 1.0 0.25943211957 1.0000000000 0 1 1 0.0 1.0 0.12000000000 1.0 1.0 0 2 5 6.0 1.0 179.83907373 0.61916656462E-02 41.907258846 0.43399431982E-01 12.955294367 0.15632019351 4.4383267393 0.29419996982 1.5462247904 0.23536823814 0 2 1 2.0 1.0 0.40981363585 1.0000000000 0 3 1 0.0 1.0 0.35000000000 1.0000000000 99 0 END DFT PBE0 END SHRINK 8 8 TOLINTEG 8 8 8 8 16 MAXCYCLE 60 FMIXING 80 EXCHSIZE 30000000 BIPOSIZE 30000000 TOLDEE 9 ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local PROCESS 0 OF 12 WORKING PROCESS 2 OF 12 WORKING PROCESS 3 OF 12 WORKING PROCESS 4 OF 12 WORKING PROCESS 6 OF 12 WORKING PROCESS 7 OF 12 WORKING PROCESS 8 OF 12 WORKING PROCESS 9 OF 12 WORKING PROCESS 10 OF 12 WORKING PROCESS 11 OF 12 WORKING PROCESS 1 OF 12 WORKING PROCESS 5 OF 12 WORKING ******************************************************************************* * * * CRYSTAL17 * * public : 1.0.1 - Feb 1st, 2017 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(2,6), I.J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * * M. RE'RAT(14), S. CASASSA(1,11) * * * * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * * * * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * * M.T. RUGGIERO(18) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * * (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) OXFORD E-RESEARCH CENTRE - OXFORD (UK) * * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * *(18) CAMBRIDGE UNIVERSITY - CAMBRIDGE (UK) * * * ******************************************************************************* EEEEEEEEEE STARTING DATE 10 06 2018 TIME 13:26:52.3 si_cF8_alpha at PBE0/SVP level of theory CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) CRYSTAL FAMILY : CUBIC CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL SPACE GROUP (CENTROSYMMETRIC) : F D 3 M LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA 5.44897 5.44897 5.44897 90.00000 90.00000 90.00000 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 1 INPUT COORDINATES ATOM AT. N. COORDINATES 1 14 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 ******************************************************************************* << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 3.85301 3.85301 3.85301 60.00000 60.00000 60.00000 40.446798 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 14 SI 1.25000000000E-01 1.25000000000E-01 1.25000000000E-01 2 1 2 14 SI -1.25000000000E-01 -1.25000000000E-01 -1.25000000000E-01 NUMBER OF SYMMETRY OPERATORS : 48 ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP FRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQ FREQUENCY CALCULATION INFORMATION **** INPFREQ **** NUMERICAL DERIVATIVE OF GRADIENT OPTION 2 INFORMATION **** INPFREQ **** NEW DEFAULT - IMPOSING ECKART CONDITIONS TO THE HESSIAN GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 77.05620 BOHR GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME= 40.446798 - DENSITY 2.297 g/cm^3 A B C ALPHA BETA GAMMA 3.85300625 3.85300625 3.85300625 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 2 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 2 F 14 SI -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL -1.0000 1.0000 1.0000 1.0000 -1.0000 1.0000 1.0000 1.0000 -1.0000 ******************************************************************************* CRYSTALLOGRAPHIC CELL (VOLUME= 161.78719119) A B C ALPHA BETA GAMMA 5.44897370 5.44897370 5.44897370 90.000000 90.000000 90.000000 COORDINATES IN THE CRYSTALLOGRAPHIC CELL ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 2 F 14 SI -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 48 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME V INV ROTATION MATRICES TRANSLATORS 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2 2 0.00 1.00 0.00 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50 3 3 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.50 0.00 0.00 4 4 0.00 0.00 1.00 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.50 0.00 5 6 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 6 5 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 7 8 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.50 8 7 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.50 0.00 9 10 -1.00 -1.00 -1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.50 0.00 0.00 10 9 0.00 0.00 1.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50 11 12 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.50 0.00 12 11 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.50 0.00 0.00 13 13 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 14 14 -1.00 0.00 0.00 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50 15 16 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.50 0.00 16 15 1.00 1.00 1.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.50 0.00 0.00 17 17 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 18 18 0.00 0.00 -1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 19 21 0.00 0.00 -1.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50 20 22 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.50 0.00 0.00 21 19 0.00 -1.00 0.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.50 0.00 22 20 0.00 -1.00 0.00 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.50 23 23 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.50 0.00 0.00 24 24 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 0.50 0.00 25 25 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 26 26 0.00 -1.00 0.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50 27 27 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.50 0.00 0.00 28 28 0.00 0.00 -1.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.50 0.00 29 30 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 30 29 0.00 -1.00 0.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00 31 32 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.50 32 31 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.50 0.00 33 34 1.00 1.00 1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.50 0.00 0.00 34 33 0.00 0.00 -1.00 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50 35 36 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 0.50 0.00 36 35 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.50 0.00 0.00 37 37 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 38 38 1.00 0.00 0.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50 39 40 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.50 0.00 40 39 -1.00 -1.00 -1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.50 0.00 0.00 41 41 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 42 42 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 43 45 0.00 0.00 1.00 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50 44 46 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.50 0.00 0.00 45 43 0.00 1.00 0.00 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.50 0.00 46 44 0.00 1.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.50 47 47 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.50 0.00 0.00 48 48 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.50 0.00 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.000000000000E+00 0.272448685000E+01 0.272448685000E+01 0.272448685000E+01 0.000000000000E+00 0.272448685000E+01 0.272448685000E+01 0.272448685000E+01 0.000000000000E+00 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 14 SI 6.811217125000E-01 6.811217125000E-01 6.811217125000E-01 2 14 SI -6.811217125000E-01 -6.811217125000E-01 -6.811217125000E-01 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 SI 1.287 1.287 1.287 1 S 6.904E+03 1.337E-03 0.000E+00 0.000E+00 1.038E+03 9.997E-03 0.000E+00 0.000E+00 2.359E+02 4.491E-02 0.000E+00 0.000E+00 6.607E+01 1.146E-01 0.000E+00 0.000E+00 2.025E+01 1.028E-01 0.000E+00 0.000E+00 2 S 3.435E+01 7.084E-02 0.000E+00 0.000E+00 3.637E+00-4.303E-01 0.000E+00 0.000E+00 1.400E+00-4.138E-01 0.000E+00 0.000E+00 3 S 2.594E-01 1.000E+00 0.000E+00 0.000E+00 4- 7 SP 1.200E-01 1.000E+00 1.000E+00 0.000E+00 8- 10 P 1.798E+02 0.000E+00 6.192E-03 0.000E+00 4.191E+01 0.000E+00 4.340E-02 0.000E+00 1.296E+01 0.000E+00 1.563E-01 0.000E+00 4.438E+00 0.000E+00 2.942E-01 0.000E+00 1.546E+00 0.000E+00 2.354E-01 0.000E+00 11- 13 P 4.098E-01 0.000E+00 1.000E+00 0.000E+00 14- 18 D 3.500E-01 0.000E+00 0.000E+00 1.000E+00 2 SI -1.287 -1.287 -1.287 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb ******************************************************************************* NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID NEW DEFAULT: DIIS ACCELERATOR ACTIVE USE KEYWORD NODIIS TO TURN IT OFF ******************************************************************************* INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 60 INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 30000000 INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 30000000 INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 9 WARNING **** READM2 **** PROBABLE LOSS IN FREQCALC ACCURACY; SCF TOL LT 10 ******************************************************************************* N. OF ATOMS PER CELL 2 COULOMB OVERLAP TOL (T1) 10** -8 NUMBER OF SHELLS 14 COULOMB PENETRATION TOL (T2) 10** -8 NUMBER OF AO 36 EXCHANGE OVERLAP TOL (T3) 10** -8 N. OF ELECTRONS PER CELL 28 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -8 CORE ELECTRONS PER CELL 20 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -16 N. OF SYMMETRY OPERATORS 48 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(PERDEW-BURKE-ERNZERHOF)[PERDEW-BURKE-ERNZERHOF] HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 25.0000 CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 ******************************************************************************* MAX NUMBER OF SCF CYCLES 60 CONVERGENCE ON DELTAP 10**-19 WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**- 9 SHRINK. FACT.(MONKH.) 8 8 8 NUMBER OF K POINTS IN THE IBZ 29 SHRINKING FACTOR(GILAT NET) 8 NUMBER OF K POINTS(GILAT NET) 29 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 8) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 2 0 0) 4-C( 3 0 0) 5-R( 4 0 0) 6-C( 1 1 0) 7-C( 2 1 0) 8-C( 3 1 0) 9-C( 4 1 0) 10-C( 5 1 0) 11-C( 6 1 0) 12-C( 7 1 0) 13-C( 2 2 0) 14-C( 3 2 0) 15-C( 4 2 0) 16-C( 5 2 0) 17-C( 6 2 0) 18-C( 3 3 0) 19-C( 4 3 0) 20-C( 5 3 0) 21-R( 4 4 0) 22-C( 3 2 1) 23-C( 4 2 1) 24-C( 5 2 1) 25-C( 4 3 1) 26-C( 5 3 1) 27-C( 6 3 1) 28-C( 5 4 1) 29-C( 6 4 2) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 5.1485340 5.1485340 -0.6101917 0.6101917 0.6101917 5.1485340 0.0000000 5.1485340 0.6101917 -0.6101917 0.6101917 5.1485340 5.1485340 0.0000000 0.6101917 0.6101917 -0.6101917 DISK SPACE FOR EIGENVECTORS (FTN 10) 71280 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.07 TCPU 0.02 MATRIX SIZE: P(G) 91012, F(G) 15214, P(G) IRR 2553, F(G) IRR 1112 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 369 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.07 TCPU 0.02 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 SI 4 2.3595 4.4588 2 SI 0 0 0 2 SI 1 0 0 2 SI 0 1 0 2 SI 0 0 1 1 SI 12 3.8530 7.2811 1 SI -1 0 0 1 SI 1 0 0 1 SI -1 0 1 1 SI 1 0-1 1 SI -1 1 0 1 SI 1-1 0 1 SI 0-1 0 1 SI 0 1 0 1 SI 0-1 1 1 SI 0 1-1 1 SI 0 0-1 1 SI 0 0 1 1 SI 12 4.5181 8.5379 2 SI 1 0-1 2 SI -1 0 1 2 SI 1-1 0 2 SI -1 1 0 2 SI 0 1-1 2 SI 0-1 1 2 SI 1 1-1 2 SI 1-1 1 2 SI -1 1 1 2 SI 1 1 0 2 SI 1 0 1 2 SI 0 1 1 1 SI 6 5.4490 10.2971 1 SI -1-1 1 1 SI 1 1-1 1 SI -1 1-1 1 SI 1-1 1 1 SI -1 1 1 1 SI 1-1-1 1 SI 12 5.9379 11.2210 2 SI -1 0 0 2 SI 0-1 0 2 SI 0 0-1 2 SI 2 0-1 2 SI 2-1 0 2 SI -1 0 2 2 SI -1 2 0 2 SI 0 2-1 2 SI 0-1 2 2 SI 2 0 0 2 SI 0 2 0 2 SI 0 0 2 1 SI 24 6.6736 12.6113 1 SI -2 0 1 1 SI 2 0-1 1 SI -2 1 0 1 SI 2-1 0 1 SI -2 1 1 1 SI 2-1-1 1 SI -1-1 0 1 SI 1 1 0 1 SI -1-1 2 1 SI 1 1-2 1 SI -1 0-1 1 SI 1 0 1 1 SI -1 0 2 1 SI 1 0-2 1 SI -1 2-1 1 SI 1-2 1 1 SI -1 2 0 1 SI 1-2 0 1 SI 0-2 1 1 SI 0 2-1 1 SI 0-1-1 1 SI 0 1 1 1 SI 0-1 2 1 SI 0 1-2 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.07 TCPU 0.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.07 TCPU 0.02 ******************************************************************************* * * * * * FFFFF RRRR EEEE QQQ U U EEEE N N CCC Y Y * * F R R E Q Q U U E NN N C Y Y * * FFF RRRR EEEE Q Q U U EEEE N N N C Y * * F R R E Q QQ U U E N NN C Y * * F R R EEEE QQ Q UUU EEEE N N CCC Y * * * * * * CALCULATION OF PHONON FREQUENCIES AT THE GAMMA POINT. * * * * SYMMETRY IS EXPLOITED TO BUILD THE TOTAL HESSIAN MATRIX. * * (F. PASCALE PHD THESIS TURIN-PARIS 2002) * * * ******************************************************************************* * INTENSITIES COMPUTED VIA THE BERRY PHASE APPROACH * * * * REFERENCES TO BE QUOTED WHEN USING THIS MODULE: * * * * F. Pascale, C.M. Zicovich-Wilson, F. Lopez, B. Civalleri * * R. Orlando, R. Dovesi * * The calculation of the vibration frequencies of crystalline * * compounds and its implementation in the CRYSTAL code * * J. Comput. Chem. 25 (2004) 888-897 * * * * C.M. Zicovich-Wilson, F. Pascale, C. Roetti, V.R. Saunders, * * R. Orlando, R. Dovesi * * The calculation of the vibration frequencies of alpha-quartz: * * the effect of hamiltonian and basis set * * J. Comput. Chem. 25 (2004) 1873-1881 * ******************************************************************************* ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION 1 SI 27.9769 2 SI 27.9769 INFORMATION CONCERNING THE SCF+GRADIENT CALCULATIONS REQUIRED FOR GENERATING FREQUENCIES. IN PRINCIPLE 3N+1 SCF + GRADIENT CALCULATIONS ARE REQUIRED; FOR EACH OF THEM THE REMAINING POINT SYMMETRY IS INDICATED. POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B STARTING FROM THE GRADIENT GENERATED BY DISPLACEMENT A. N LABEL SYMBOL DISPLACEMENT SYM. 1 EQUILIBRIUM GEOMETRY 48 2 1 SI DX 4 3 1 SI DY GENERATED FROM LINE X WITH OP 6 4 1 SI DZ GENERATED FROM LINE X WITH OP 5 USE OF RESIDUAL SYMMETRY AFTER DISPLACEMENT NUMERICAL GRADIENT COMPUTED WITH A DOUBLE DISPLACEMENT (+-DX) FOR EACH CARTESIAN COORDINATE WITH RESPECT TO THE EQUILIBRIUM CONFIGURATION DX= 0.003 ANGSTROM NUMBER OF IRREDUCIBLE ATOMS 1 NUMBER OF SCF+GRADIENT CALCULATIONS 3 ATOM SYMOP ORDER 1 24 4 ATOM : IRREDUCIBLE ATOM SYMOP : NUMBER OF SYMMETRY OPERATORS THAT DOESN'T MOVE THE IRREDUCIBLE ATOM ORDER : MAXIMUM ORDER AMONG THE OPERATORS OF THE IRREDUCIBLE ATOM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 77.05620 BOHR CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.08 TCPU 0.03 MATRIX SIZE: P(G) 91012, F(G) 15214, P(G) IRR 2553, F(G) IRR 1112 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 369 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.08 TCPU 0.03 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.08 TCPU 0.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.09 TCPU 0.03 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 385812 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 14 SI 14.0000 0.0000 1.17000000 SIZE OF GRID= 1595 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 0.15 TCPU 0.10 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 0.17 TCPU 0.12 ******************************************************************************* si_cF8_alpha at PBE0/SVP level of theory CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 0.17 TCPU 0.12 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 14.0 SYMMETRY SPECIES S P N. ELECTRONS 14.0 NUMBER OF PRIMITIVE GTOS 10 7 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 3 1 OPEN SHELL OCCUPATION 0 2 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 14.0 10 -2.887459938E+02 2.885905441E+02 -2.000538651E+00 2.7E-06 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 0.18 TCPU 0.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 0.36 TCPU 0.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.15 TCPU 1.10 NUMERICALLY INTEGRATED DENSITY 28.0002590475 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.23 TCPU 1.18 CYC 0 ETOT(AU) -5.791480118495E+02 DETOT -5.79E+02 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.23 TCPU 1.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.24 TCPU 1.18 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.9279680E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.5737708E-01 AU INDIRECT ENERGY BAND GAP: 0.9638 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -8.0027608E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.24 TCPU 1.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.24 TCPU 1.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1.43 TCPU 1.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2.23 TCPU 2.18 NUMERICALLY INTEGRATED DENSITY 28.0001957658 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2.33 TCPU 2.27 CYC 1 ETOT(AU) -5.786456574766E+02 DETOT 5.02E-01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2.33 TCPU 2.27 DIIS TEST: 0.93490E-04 AT SCF CYCLE 1 - MIX 80 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2.33 TCPU 2.27 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.9053647E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.4887700E-01 AU INDIRECT ENERGY BAND GAP: 1.1336 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -7.1811871E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2.34 TCPU 2.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2.34 TCPU 2.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2.53 TCPU 2.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3.33 TCPU 3.27 NUMERICALLY INTEGRATED DENSITY 28.0001955202 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3.43 TCPU 3.37 CYC 2 ETOT(AU) -5.786460905548E+02 DETOT -4.33E-04 tst 3.10E-05 PX 7.90E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 3.43 TCPU 3.37 DIIS TEST: 0.60383E-04 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.43 TCPU 3.37 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8366128E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1432542E-01 AU INDIRECT ENERGY BAND GAP: 1.8867 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8553564E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.43 TCPU 3.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3.44 TCPU 3.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3.62 TCPU 3.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 4.43 TCPU 4.36 NUMERICALLY INTEGRATED DENSITY 28.0001941077 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 4.52 TCPU 4.46 CYC 3 ETOT(AU) -5.786469171251E+02 DETOT -8.27E-04 tst 5.90E-04 PX 3.17E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 4.52 TCPU 4.46 DIIS TEST: 0.10094E-07 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4.53 TCPU 4.46 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8378596E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1439941E-01 AU INDIRECT ENERGY BAND GAP: 1.8881 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8623831E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4.53 TCPU 4.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4.53 TCPU 4.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 4.72 TCPU 4.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5.52 TCPU 5.43 NUMERICALLY INTEGRATED DENSITY 28.0001941317 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5.62 TCPU 5.53 CYC 4 ETOT(AU) -5.786469172666E+02 DETOT -1.41E-07 tst 2.78E-08 PX 4.88E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 5.62 TCPU 5.53 DIIS TEST: 0.35069E-09 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5.62 TCPU 5.53 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8384125E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1444242E-01 AU INDIRECT ENERGY BAND GAP: 1.8884 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8672450E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5.63 TCPU 5.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5.63 TCPU 5.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 5.82 TCPU 5.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6.62 TCPU 6.53 NUMERICALLY INTEGRATED DENSITY 28.0001941209 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6.72 TCPU 6.62 CYC 5 ETOT(AU) -5.786469173109E+02 DETOT -4.44E-08 tst 1.24E-10 PX 9.88E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6.72 TCPU 6.62 DIIS TEST: 0.19909E-10 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6.72 TCPU 6.62 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8383914E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1444297E-01 AU INDIRECT ENERGY BAND GAP: 1.8884 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8672435E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6.72 TCPU 6.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6.73 TCPU 6.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6.91 TCPU 6.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7.72 TCPU 7.62 NUMERICALLY INTEGRATED DENSITY 28.0001941231 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7.81 TCPU 7.72 CYC 6 ETOT(AU) -5.786469173051E+02 DETOT 5.82E-09 tst 5.76E-12 PX 1.36E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 7.81 TCPU 7.72 DIIS TEST: 0.68231E-14 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 7.82 TCPU 7.72 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8383922E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1444316E-01 AU INDIRECT ENERGY BAND GAP: 1.8884 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8672624E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 7.82 TCPU 7.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7.82 TCPU 7.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 8.01 TCPU 7.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8.81 TCPU 8.72 NUMERICALLY INTEGRATED DENSITY 28.0001941232 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 8.91 TCPU 8.81 CYC 7 ETOT(AU) -5.786469173049E+02 DETOT 2.10E-10 tst 1.59E-14 PX 1.62E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 8.91 TCPU 8.81 DIIS TEST: 0.55865E-17 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 8.91 TCPU 8.82 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8383924E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1444319E-01 AU INDIRECT ENERGY BAND GAP: 1.8884 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8672657E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 8.92 TCPU 8.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 8.92 TCPU 8.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 9.11 TCPU 9.01 ::: PSEUDO TOTAL ENERGY -5.4717336457104E+02 ::: VIRIAL COEFFICIENT 1.0262250722935E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 9.91 TCPU 9.81 NUMERICALLY INTEGRATED DENSITY 28.0001941232 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 10.01 TCPU 9.91 CYC 8 ETOT(AU) -5.786469173049E+02 DETOT -1.18E-11 tst 7.30E-17 PX 1.62E-07 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -5.7864691730492E+02 CYCLES 8 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR TOTAL ENERGY(DFT)(AU)( 8) -5.7864691730492E+02 DE-1.2E-11 tester 7.3E-17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 10.01 TCPU 9.91 ******************************************************************************* * FORCE CALCULATION * ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 10.34 TCPU 10.24 INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 1543248 INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 162800 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 11.22 TCPU 11.12 CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL) ATOM X Y Z 1 14 -1.236452659204E-16 3.763759340668E-16 -7.034370068435E-16 2 14 1.120804427472E-16 -3.740629694322E-16 7.126888653821E-16 RESULTANT FORCE -1.156482317318E-17 2.312964634636E-18 9.251858538543E-18 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA TELAPSE 15.72 TCPU 15.63 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH FORCE CONSTANT MATRIX - NUMERICAL ESTIMATE HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MAX ABS(DGRAD): MAXIMUM ABSOLUTE GRADIENT DIFFERENCE WITH RESPECT TO THE CENTRAL POINT DE: ENERGY DIFFERENCE WITH RESPECT TO THE CENTRAL POINT (DE IS EXPECTED TO BE POSITIVE FOR ALL DISPLACEMENTS) ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM CENTRAL POINT -5.786469173049E+02 8 0.0000E+00 48 1 SI DX 8.6653E-04 -5.786469148907E+02 5 2.4142E-06 4 1 SI DX 8.6653E-04 -5.786469148907E+02 5 2.4142E-06 4 1 SI DY GENERATED FROM A PREVIOUS LINE 1 SI DZ GENERATED FROM A PREVIOUS LINE GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 77.05620 BOHR CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 109.33 TCPU 109.12 MATRIX SIZE: P(G) 91012, F(G) 15214, P(G) IRR 2553, F(G) IRR 1112 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 369 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 109.33 TCPU 109.12 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 109.33 TCPU 109.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 109.33 TCPU 109.12 +++ SYMMETRY ADAPTION OF VIBRATIONAL MODES +++ SYMMETRY INFORMATION: K-LITTLE GROUP: CLASS TABLE, CHARACTER TABLE. IRREP-(DIMENSION, NO. IRREDUCIBLE SETS) [WARNINGS: (1) ONLY ACTIVE IRREPS ARE GENERATED AND LISTED. (2) ONLY RELEVANT CLASSES ARE CONSIDERED IN THE CHARACTER TABLE (3) SYMBOLS MAY NOT FULLY COINCIDE WITH THOSE FROM TEXT BOOKS.] (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING OF THE IRREPS (SEE MANUAL)) CLASS | GROUP OPERATORS (SEE SYMMOPS KEYWORD) -------------------------------------------------------------------- C2 | 2; 3; 4; C3 | 5; 11; 7; 9; 6; 12; 10; 8; C2' | 13; 14; 17; 18; 23; 24; C4 | 15; 16; 19; 20; 21; 22; I | 25; SGH | 26; 27; 28; S6 | 29; 35; 31; 33; 30; 36; 34; 32; SGD | 37; 38; 41; 42; 47; 48; S4 | 39; 40; 43; 44; 45; 46; IRREP/CLA E C2 C3 C2' C4 I SGH S6 SGD S4 ------------------------------------------------------------------------------- MULTIP | 1 3 8 6 6 1 3 8 6 6 ------------------------------------------------------------------------------- F2g | 3.00 -1.00 0.00 1.00 -1.00 3.00 -1.00 0.00 1.00 -1.00 F1u | 3.00 -1.00 0.00 -1.00 1.00 -3.00 1.00 0.00 1.00 -1.00 F2g-(3, 1); F1u-(3, 1); HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH EIGENVALUES (EIGV) OF THE MASS WEIGHTED HESSIAN MATRIX AND HARMONIC TRANSVERSE OPTICAL (TO) FREQUENCIES. IRREP LABELS REFER TO SYMMETRY REPRESENTATION ANALYSIS; A AND I INDICATE WHETHER THE MODE IS ACTIVE OR INACTIVE, RESPECTIVELY, FOR IR AND RAMAN; INTEGRATED IR INTENSITIES IN BRACKETS. CONVERSION FACTORS FOR FREQUENCIES: 1 CM**(-1) = 0.4556335E-05 HARTREE 1 THZ = 0.3335641E+02 CM**(-1) HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MODES EIGV FREQUENCIES IRREP IR INTENS RAMAN (HARTREE**2) (CM**-1) (THZ) (KM/MOL) 1- 3 0.0000E+00 0.0000 0.0000 (F1u) A ( 0.00) I 4- 6 0.5994E-05 537.3423 16.1091 (F2g) I ( 0.00) A NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES (IN BOHR) FREQ(CM**-1) 0.00 0.00 0.00 537.34 537.34 537.34 AT. 1 SI X 0.1337 0.0000 0.0000 0.0633 0.0000 0.0000 Y 0.0000 0.1337 0.0000 0.0000 0.0633 0.0000 Z 0.0000 0.0000 0.1337 0.0000 0.0000 0.0633 AT. 2 SI X 0.1337 0.0000 0.0000 -0.0633 0.0000 0.0000 Y 0.0000 0.1337 0.0000 0.0000 -0.0633 0.0000 Z 0.0000 0.0000 0.1337 0.0000 0.0000 -0.0633 ******************************************************************************* VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP] TO MODES 773.1 [ 4;F2g] 773.1 [ 5;F2g] 773.1 [ 6;F2g] ******************************************************************************* HARMONIC VIBRATIONAL CONTRIBUTIONS TO THERMODYNAMIC FUNCTIONS AT GIVEN TEMPERATURE AND PRESSURE: (EL = ELECTRONIC ENERGY E0 = ZERO-POINT ENERGY ET = THERMAL CONTRIBUTION TO THE VIBRATIONAL ENERGY PV = PRESSURE * VOLUME TS = TEMPERATURE * ENTROPY) AU/CELL EV/CELL KJ/MOL EL : -578.646917304923 -15745.783120012358 -1519237.26728472 E0 : 0.003672467290 0.099932915441 9.64206151 ******************************************************************************* THERMODYNAMIC FUNCTIONS WITH VIBRATIONAL CONTRIBUTIONS AT (T = 298.15 K, P = 0.10132500E+00 MPA): AU/CELL EV/CELL KJ/MOL ET : 0.000593753213 0.016156846318 1.55889884 PV : 0.000000940026 0.000025579403 0.00246804 TS : 0.000813948032 0.022148651956 2.13702026 ET+PV-TS : -0.000219254793 -0.005966226235 -0.57565338 EL+E0+ET+PV-TS: -578.643464092427 -15745.689153323152 -1519228.20087658 OTHER THERMODYNAMIC FUNCTIONS: mHARTREE/(CELL*K) mEV/(CELL*K) J/(MOL*K) ENTROPY : 0.002729995075 0.074286942665 7.16760106 HEAT CAPACITY : 0.005581373470 0.151876893404 14.65389398 ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 109.34 TCPU 109.13 EEEEEEEEEE TERMINATION DATE 10 06 2018 TIME 13:28:41.6 NODE 0 CPU TIME = 109.125 NODE 1 CPU TIME = 109.276 NODE 2 CPU TIME = 109.278 NODE 3 CPU TIME = 109.299 NODE 4 CPU TIME = 109.269 NODE 5 CPU TIME = 109.292 NODE 6 CPU TIME = 109.071 NODE 7 CPU TIME = 109.261 NODE 8 CPU TIME = 109.294 NODE 9 CPU TIME = 109.302 NODE 10 CPU TIME = 109.291 NODE 11 CPU TIME = 109.287 TOTAL CPU TIME = 1311.050 ------------------------------------------------------ Pcrystal finished normally ------------------------------------------------------ SCF wavefunction fort.9 saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.w FREQCALC RESTART data FREQINFO.DAT saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.freqinfo Additional FREQCALC RESTART data fort.13 saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.f13 Temporary directory /chemtemp/CRY_7230 removed from node compute-0-0.local Date: 2018-06-10 13:28:41 phonopy-2.13.1/example/Si-CRYSTAL/supercell-001.o000066400000000000000000012654641420207747400211240ustar00rootroot00000000000000Date: 2018-06-10 13:45:00 Running on: c831 Temporary directory: /tmp/anttikar/CRY_32362 Executable: /proj/anttikar/chem/crystal/c17/bin/v1_0_2/MPPcrystal Output: /homeappl/home/anttikar/work/test/supercell-001.o Input data supercell-001.d12 Created by Phonopy CRYSTAL interface EXTERNAL ENDGEOM 14 7 0 0 5 2.0 1.0 6903.7118686 0.13373962995E-02 1038.4346419 0.99966546241E-02 235.87581480 0.44910165101E-01 66.069385169 0.11463638540 20.247945761 0.10280063858 0 0 3 2.0 1.0 34.353481730 0.70837285010E-01 3.6370788192 -0.43028836252 1.4002048599 -0.41382774969 0 0 1 2.0 1.0 0.25943211957 1.0000000000 0 1 1 0.0 1.0 0.12000000000 1.0 1.0 0 2 5 6.0 1.0 179.83907373 0.61916656462E-02 41.907258846 0.43399431982E-01 12.955294367 0.15632019351 4.4383267393 0.29419996982 1.5462247904 0.23536823814 0 2 1 2.0 1.0 0.40981363585 1.0000000000 0 3 1 0.0 1.0 0.35000000000 1.0000000000 99 0 ENDBAS DFT PBE0 END SHRINK 1 1 TOLINTEG 8 8 8 8 16 MAXCYCLE 60 FMIXING 80 EXCHSIZE 30000000 BIPOSIZE 30000000 TOLDEE 10 GRADCAL MPP END Creating temporary directory /tmp/anttikar/CRY_32362 on node c831 EXTERNAL geometry supercell-001.ext is available as /tmp/anttikar/CRY_32362/fort.34 Preparing temporary directory /tmp/anttikar/CRY_32362 on node c832 sending incremental file list ./ INPUT MPPcrystal fort.34 -> /homeappl/home/anttikar/work/test/supercell-001.ext jsub_machines sent 65103813 bytes received 75 bytes 43402592.00 bytes/sec total size is 65095618 speedup is 1.00 Preparing temporary directory /tmp/anttikar/CRY_32362 on node c837 sending incremental file list ./ INPUT MPPcrystal fort.34 -> /homeappl/home/anttikar/work/test/supercell-001.ext jsub_machines sent 65103813 bytes received 75 bytes 43402592.00 bytes/sec total size is 65095618 speedup is 1.00 72 PROCESSORS WORKING ******************************************************************************* * * * CRYSTAL17 * * public : 1.0.1 - Feb 1st, 2017 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(2,6), I.J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * * M. RE'RAT(14), S. CASASSA(1,11) * * * * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * * * * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * * M.T. RUGGIERO(18) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * * (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) OXFORD E-RESEARCH CENTRE - OXFORD (UK) * * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * *(18) CAMBRIDGE UNIVERSITY - CAMBRIDGE (UK) * * * ******************************************************************************* EEEEEEEEEE STARTING DATE 10 06 2018 TIME 13:45:05.6 Created by Phonopy CRYSTAL interface GEOMETRY INPUT FROM EXTERNAL FILE (FORTRAN UNIT 34) 3D - CRYSTAL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 15.41203 15.41203 15.41203 60.00000 60.00000 60.00000 2588.595059 INFORMATION **** CHKGRP **** SPGR WITH NO INVERSION NUMBER OF IRREDUCIBLE ATOMS IN THE CELL: 128 CARTESIAN COORDINATES (ANGSTROM) - IRREDUCIBLE ATOMS AND SYMMETRY RELATED AT.IRR. AT AT.N. X Y Z 1 1 14 6.811217125000E-01 6.881927803120E-01 6.881927803120E-01 2 2 14 6.811217125000E-01 3.405608562500E+00 3.405608562500E+00 3 3 14 6.811217125000E-01 6.130095412500E+00 6.130095412500E+00 4 4 14 6.811217125000E-01 8.854582262500E+00 8.854582262500E+00 5 5 14 3.405608562500E+00 6.811217125000E-01 3.405608562500E+00 6 6 14 3.405608562500E+00 3.405608562500E+00 6.130095412500E+00 7 7 14 3.405608562500E+00 6.130095412500E+00 8.854582262500E+00 8 8 14 3.405608562500E+00 8.854582262500E+00 1.157906911250E+01 9 9 14 6.130095412500E+00 6.811217125000E-01 6.130095412500E+00 10 10 14 6.130095412500E+00 3.405608562500E+00 8.854582262500E+00 11 11 14 6.130095412500E+00 6.130095412500E+00 1.157906911250E+01 12 12 14 6.130095412500E+00 8.854582262500E+00 1.430355596250E+01 13 13 14 8.854582262500E+00 6.811217125000E-01 8.854582262500E+00 14 14 14 8.854582262500E+00 3.405608562500E+00 1.157906911250E+01 15 15 14 8.854582262500E+00 6.130095412500E+00 1.430355596250E+01 16 16 14 8.854582262500E+00 8.854582262500E+00 1.702804281250E+01 17 17 14 3.405608562500E+00 3.405608562500E+00 6.811217125000E-01 18 18 14 3.405608562500E+00 6.130095412500E+00 3.405608562500E+00 19 19 14 3.405608562500E+00 8.854582262500E+00 6.130095412500E+00 20 20 14 3.405608562500E+00 1.157906911250E+01 8.854582262500E+00 21 21 14 6.130095412500E+00 3.405608562500E+00 3.405608562500E+00 22 22 14 6.130095412500E+00 6.130095412500E+00 6.130095412500E+00 23 23 14 6.130095412500E+00 8.854582262500E+00 8.854582262500E+00 24 24 14 6.130095412500E+00 1.157906911250E+01 1.157906911250E+01 25 25 14 8.854582262500E+00 3.405608562500E+00 6.130095412500E+00 26 26 14 8.854582262500E+00 6.130095412500E+00 8.854582262500E+00 27 27 14 8.854582262500E+00 8.854582262500E+00 1.157906911250E+01 28 28 14 8.854582262500E+00 1.157906911250E+01 1.430355596250E+01 29 29 14 1.157906911250E+01 3.405608562500E+00 8.854582262500E+00 30 30 14 1.157906911250E+01 6.130095412500E+00 1.157906911250E+01 31 31 14 1.157906911250E+01 8.854582262500E+00 1.430355596250E+01 32 32 14 1.157906911250E+01 1.157906911250E+01 1.702804281250E+01 33 33 14 6.130095412500E+00 6.130095412500E+00 6.811217125000E-01 34 34 14 6.130095412500E+00 8.854582262500E+00 3.405608562500E+00 35 35 14 6.130095412500E+00 1.157906911250E+01 6.130095412500E+00 36 36 14 6.130095412500E+00 1.430355596250E+01 8.854582262500E+00 37 37 14 8.854582262500E+00 6.130095412500E+00 3.405608562500E+00 38 38 14 8.854582262500E+00 8.854582262500E+00 6.130095412500E+00 39 39 14 8.854582262500E+00 1.157906911250E+01 8.854582262500E+00 40 40 14 8.854582262500E+00 1.430355596250E+01 1.157906911250E+01 41 41 14 1.157906911250E+01 6.130095412500E+00 6.130095412500E+00 42 42 14 1.157906911250E+01 8.854582262500E+00 8.854582262500E+00 43 43 14 1.157906911250E+01 1.157906911250E+01 1.157906911250E+01 44 44 14 1.157906911250E+01 1.430355596250E+01 1.430355596250E+01 45 45 14 1.430355596250E+01 6.130095412500E+00 8.854582262500E+00 46 46 14 1.430355596250E+01 8.854582262500E+00 1.157906911250E+01 47 47 14 1.430355596250E+01 1.157906911250E+01 1.430355596250E+01 48 48 14 1.430355596250E+01 1.430355596250E+01 1.702804281250E+01 49 49 14 8.854582262500E+00 8.854582262500E+00 6.811217125000E-01 50 50 14 8.854582262500E+00 1.157906911250E+01 3.405608562500E+00 51 51 14 8.854582262500E+00 1.430355596250E+01 6.130095412500E+00 52 52 14 8.854582262500E+00 1.702804281250E+01 8.854582262500E+00 53 53 14 1.157906911250E+01 8.854582262500E+00 3.405608562500E+00 54 54 14 1.157906911250E+01 1.157906911250E+01 6.130095412500E+00 55 55 14 1.157906911250E+01 1.430355596250E+01 8.854582262500E+00 56 56 14 1.157906911250E+01 1.702804281250E+01 1.157906911250E+01 57 57 14 1.430355596250E+01 8.854582262500E+00 6.130095412500E+00 58 58 14 1.430355596250E+01 1.157906911250E+01 8.854582262500E+00 59 59 14 1.430355596250E+01 1.430355596250E+01 1.157906911250E+01 60 60 14 1.430355596250E+01 1.702804281250E+01 1.430355596250E+01 61 61 14 1.702804281250E+01 8.854582262500E+00 8.854582262500E+00 62 62 14 1.702804281250E+01 1.157906911250E+01 1.157906911250E+01 63 63 14 1.702804281250E+01 1.430355596250E+01 1.430355596250E+01 64 64 14 1.702804281250E+01 1.702804281250E+01 1.702804281250E+01 65 65 14 2.111477308750E+01 2.111477308750E+01 2.111477308750E+01 66 66 14 2.111477308750E+01 1.294131253750E+01 1.294131253750E+01 67 67 14 2.111477308750E+01 1.566579938750E+01 1.566579938750E+01 68 68 14 2.111477308750E+01 1.839028623750E+01 1.839028623750E+01 69 69 14 1.294131253750E+01 2.111477308750E+01 1.294131253750E+01 70 70 14 1.294131253750E+01 1.294131253750E+01 4.767851987500E+00 71 71 14 1.294131253750E+01 1.566579938750E+01 7.492338837500E+00 72 72 14 1.294131253750E+01 1.839028623750E+01 1.021682568750E+01 73 73 14 1.566579938750E+01 2.111477308750E+01 1.566579938750E+01 74 74 14 1.566579938750E+01 1.294131253750E+01 7.492338837500E+00 75 75 14 1.566579938750E+01 1.566579938750E+01 1.021682568750E+01 76 76 14 1.566579938750E+01 1.839028623750E+01 1.294131253750E+01 77 77 14 1.839028623750E+01 2.111477308750E+01 1.839028623750E+01 78 78 14 1.839028623750E+01 1.294131253750E+01 1.021682568750E+01 79 79 14 1.839028623750E+01 1.566579938750E+01 1.294131253750E+01 80 80 14 1.839028623750E+01 1.839028623750E+01 1.566579938750E+01 81 81 14 1.294131253750E+01 1.294131253750E+01 2.111477308750E+01 82 82 14 1.294131253750E+01 4.767851987500E+00 1.294131253750E+01 83 83 14 1.294131253750E+01 7.492338837500E+00 1.566579938750E+01 84 84 14 1.294131253750E+01 1.021682568750E+01 1.839028623750E+01 85 85 14 4.767851987500E+00 1.294131253750E+01 1.294131253750E+01 86 86 14 4.767851987500E+00 4.767851987500E+00 4.767851987500E+00 87 87 14 4.767851987500E+00 7.492338837500E+00 7.492338837500E+00 88 88 14 4.767851987500E+00 1.021682568750E+01 1.021682568750E+01 89 89 14 7.492338837500E+00 1.294131253750E+01 1.566579938750E+01 90 90 14 7.492338837500E+00 4.767851987500E+00 7.492338837500E+00 91 91 14 7.492338837500E+00 7.492338837500E+00 1.021682568750E+01 92 92 14 7.492338837500E+00 1.021682568750E+01 1.294131253750E+01 93 93 14 1.021682568750E+01 1.294131253750E+01 1.839028623750E+01 94 94 14 1.021682568750E+01 4.767851987500E+00 1.021682568750E+01 95 95 14 1.021682568750E+01 7.492338837500E+00 1.294131253750E+01 96 96 14 1.021682568750E+01 1.021682568750E+01 1.566579938750E+01 97 97 14 1.566579938750E+01 1.566579938750E+01 2.111477308750E+01 98 98 14 1.566579938750E+01 7.492338837500E+00 1.294131253750E+01 99 99 14 1.566579938750E+01 1.021682568750E+01 1.566579938750E+01 100 100 14 1.566579938750E+01 1.294131253750E+01 1.839028623750E+01 101 101 14 7.492338837500E+00 1.566579938750E+01 1.294131253750E+01 102 102 14 7.492338837500E+00 7.492338837500E+00 4.767851987500E+00 103 103 14 7.492338837500E+00 1.021682568750E+01 7.492338837500E+00 104 104 14 7.492338837500E+00 1.294131253750E+01 1.021682568750E+01 105 105 14 1.021682568750E+01 1.566579938750E+01 1.566579938750E+01 106 106 14 1.021682568750E+01 7.492338837500E+00 7.492338837500E+00 107 107 14 1.021682568750E+01 1.021682568750E+01 1.021682568750E+01 108 108 14 1.021682568750E+01 1.294131253750E+01 1.294131253750E+01 109 109 14 1.294131253750E+01 1.566579938750E+01 1.839028623750E+01 110 110 14 1.294131253750E+01 7.492338837500E+00 1.021682568750E+01 111 111 14 1.294131253750E+01 1.021682568750E+01 1.294131253750E+01 112 112 14 1.294131253750E+01 1.294131253750E+01 1.566579938750E+01 113 113 14 1.839028623750E+01 1.839028623750E+01 2.111477308750E+01 114 114 14 1.839028623750E+01 1.021682568750E+01 1.294131253750E+01 115 115 14 1.839028623750E+01 1.294131253750E+01 1.566579938750E+01 116 116 14 1.839028623750E+01 1.566579938750E+01 1.839028623750E+01 117 117 14 1.021682568750E+01 1.839028623750E+01 1.294131253750E+01 118 118 14 1.021682568750E+01 1.021682568750E+01 4.767851987500E+00 119 119 14 1.021682568750E+01 1.294131253750E+01 7.492338837500E+00 120 120 14 1.021682568750E+01 1.566579938750E+01 1.021682568750E+01 121 121 14 1.294131253750E+01 1.839028623750E+01 1.566579938750E+01 122 122 14 1.294131253750E+01 1.021682568750E+01 7.492338837500E+00 123 123 14 1.294131253750E+01 1.294131253750E+01 1.021682568750E+01 124 124 14 1.294131253750E+01 1.566579938750E+01 1.294131253750E+01 125 125 14 1.566579938750E+01 1.839028623750E+01 1.839028623750E+01 126 126 14 1.566579938750E+01 1.021682568750E+01 1.021682568750E+01 127 127 14 1.566579938750E+01 1.294131253750E+01 1.294131253750E+01 128 128 14 1.566579938750E+01 1.566579938750E+01 1.566579938750E+01 NUMBER OF SYMMETRY OPERATORS : 1 ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2588.595059 - DENSITY 2.297 g/cm^3 A B C ALPHA BETA GAMMA 15.41202502 15.41202502 15.41202502 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 3.189884400268E-02 3.125000000000E-02 3.125000000000E-02 2 T 14 SI 2.812500000000E-01 3.125000000000E-02 3.125000000000E-02 3 T 14 SI -4.687500000000E-01 3.125000000000E-02 3.125000000000E-02 4 T 14 SI -2.187500000000E-01 3.125000000000E-02 3.125000000000E-02 5 T 14 SI 3.125000000000E-02 2.812500000000E-01 3.125000000000E-02 6 T 14 SI 2.812500000000E-01 2.812500000000E-01 3.125000000000E-02 7 T 14 SI -4.687500000000E-01 2.812500000000E-01 3.125000000000E-02 8 T 14 SI -2.187500000000E-01 2.812500000000E-01 3.125000000000E-02 9 T 14 SI 3.125000000000E-02 -4.687500000000E-01 3.125000000000E-02 10 T 14 SI 2.812500000000E-01 -4.687500000000E-01 3.125000000000E-02 11 T 14 SI -4.687500000000E-01 -4.687500000000E-01 3.125000000000E-02 12 T 14 SI -2.187500000000E-01 -4.687500000000E-01 3.125000000000E-02 13 T 14 SI 3.125000000000E-02 -2.187500000000E-01 3.125000000000E-02 14 T 14 SI 2.812500000000E-01 -2.187500000000E-01 3.125000000000E-02 15 T 14 SI -4.687500000000E-01 -2.187500000000E-01 3.125000000000E-02 16 T 14 SI -2.187500000000E-01 -2.187500000000E-01 3.125000000000E-02 17 T 14 SI 3.125000000000E-02 3.125000000000E-02 2.812500000000E-01 18 T 14 SI 2.812500000000E-01 3.125000000000E-02 2.812500000000E-01 19 T 14 SI -4.687500000000E-01 3.125000000000E-02 2.812500000000E-01 20 T 14 SI -2.187500000000E-01 3.125000000000E-02 2.812500000000E-01 21 T 14 SI 3.125000000000E-02 2.812500000000E-01 2.812500000000E-01 22 T 14 SI 2.812500000000E-01 2.812500000000E-01 2.812500000000E-01 23 T 14 SI -4.687500000000E-01 2.812500000000E-01 2.812500000000E-01 24 T 14 SI -2.187500000000E-01 2.812500000000E-01 2.812500000000E-01 25 T 14 SI 3.125000000000E-02 -4.687500000000E-01 2.812500000000E-01 26 T 14 SI 2.812500000000E-01 -4.687500000000E-01 2.812500000000E-01 27 T 14 SI -4.687500000000E-01 -4.687500000000E-01 2.812500000000E-01 28 T 14 SI -2.187500000000E-01 -4.687500000000E-01 2.812500000000E-01 29 T 14 SI 3.125000000000E-02 -2.187500000000E-01 2.812500000000E-01 30 T 14 SI 2.812500000000E-01 -2.187500000000E-01 2.812500000000E-01 31 T 14 SI -4.687500000000E-01 -2.187500000000E-01 2.812500000000E-01 32 T 14 SI -2.187500000000E-01 -2.187500000000E-01 2.812500000000E-01 33 T 14 SI 3.125000000000E-02 3.125000000000E-02 -4.687500000000E-01 34 T 14 SI 2.812500000000E-01 3.125000000000E-02 -4.687500000000E-01 35 T 14 SI -4.687500000000E-01 3.125000000000E-02 -4.687500000000E-01 36 T 14 SI -2.187500000000E-01 3.125000000000E-02 -4.687500000000E-01 37 T 14 SI 3.125000000000E-02 2.812500000000E-01 -4.687500000000E-01 38 T 14 SI 2.812500000000E-01 2.812500000000E-01 -4.687500000000E-01 39 T 14 SI -4.687500000000E-01 2.812500000000E-01 -4.687500000000E-01 40 T 14 SI -2.187500000000E-01 2.812500000000E-01 -4.687500000000E-01 41 T 14 SI 3.125000000000E-02 -4.687500000000E-01 -4.687500000000E-01 42 T 14 SI 2.812500000000E-01 -4.687500000000E-01 -4.687500000000E-01 43 T 14 SI -4.687500000000E-01 -4.687500000000E-01 -4.687500000000E-01 44 T 14 SI -2.187500000000E-01 -4.687500000000E-01 -4.687500000000E-01 45 T 14 SI 3.125000000000E-02 -2.187500000000E-01 -4.687500000000E-01 46 T 14 SI 2.812500000000E-01 -2.187500000000E-01 -4.687500000000E-01 47 T 14 SI -4.687500000000E-01 -2.187500000000E-01 -4.687500000000E-01 48 T 14 SI -2.187500000000E-01 -2.187500000000E-01 -4.687500000000E-01 49 T 14 SI 3.125000000000E-02 3.125000000000E-02 -2.187500000000E-01 50 T 14 SI 2.812500000000E-01 3.125000000000E-02 -2.187500000000E-01 51 T 14 SI -4.687500000000E-01 3.125000000000E-02 -2.187500000000E-01 52 T 14 SI -2.187500000000E-01 3.125000000000E-02 -2.187500000000E-01 53 T 14 SI 3.125000000000E-02 2.812500000000E-01 -2.187500000000E-01 54 T 14 SI 2.812500000000E-01 2.812500000000E-01 -2.187500000000E-01 55 T 14 SI -4.687500000000E-01 2.812500000000E-01 -2.187500000000E-01 56 T 14 SI -2.187500000000E-01 2.812500000000E-01 -2.187500000000E-01 57 T 14 SI 3.125000000000E-02 -4.687500000000E-01 -2.187500000000E-01 58 T 14 SI 2.812500000000E-01 -4.687500000000E-01 -2.187500000000E-01 59 T 14 SI -4.687500000000E-01 -4.687500000000E-01 -2.187500000000E-01 60 T 14 SI -2.187500000000E-01 -4.687500000000E-01 -2.187500000000E-01 61 T 14 SI 3.125000000000E-02 -2.187500000000E-01 -2.187500000000E-01 62 T 14 SI 2.812500000000E-01 -2.187500000000E-01 -2.187500000000E-01 63 T 14 SI -4.687500000000E-01 -2.187500000000E-01 -2.187500000000E-01 64 T 14 SI -2.187500000000E-01 -2.187500000000E-01 -2.187500000000E-01 65 T 14 SI -3.125000000000E-02 -3.125000000000E-02 -3.125000000000E-02 66 T 14 SI 2.187500000000E-01 -3.125000000000E-02 -3.125000000000E-02 67 T 14 SI 4.687500000000E-01 -3.125000000000E-02 -3.125000000000E-02 68 T 14 SI -2.812500000000E-01 -3.125000000000E-02 -3.125000000000E-02 69 T 14 SI -3.125000000000E-02 2.187500000000E-01 -3.125000000000E-02 70 T 14 SI 2.187500000000E-01 2.187500000000E-01 -3.125000000000E-02 71 T 14 SI 4.687500000000E-01 2.187500000000E-01 -3.125000000000E-02 72 T 14 SI -2.812500000000E-01 2.187500000000E-01 -3.125000000000E-02 73 T 14 SI -3.125000000000E-02 4.687500000000E-01 -3.125000000000E-02 74 T 14 SI 2.187500000000E-01 4.687500000000E-01 -3.125000000000E-02 75 T 14 SI 4.687500000000E-01 4.687500000000E-01 -3.125000000000E-02 76 T 14 SI -2.812500000000E-01 4.687500000000E-01 -3.125000000000E-02 77 T 14 SI -3.125000000000E-02 -2.812500000000E-01 -3.125000000000E-02 78 T 14 SI 2.187500000000E-01 -2.812500000000E-01 -3.125000000000E-02 79 T 14 SI 4.687500000000E-01 -2.812500000000E-01 -3.125000000000E-02 80 T 14 SI -2.812500000000E-01 -2.812500000000E-01 -3.125000000000E-02 81 T 14 SI -3.125000000000E-02 -3.125000000000E-02 2.187500000000E-01 82 T 14 SI 2.187500000000E-01 -3.125000000000E-02 2.187500000000E-01 83 T 14 SI 4.687500000000E-01 -3.125000000000E-02 2.187500000000E-01 84 T 14 SI -2.812500000000E-01 -3.125000000000E-02 2.187500000000E-01 85 T 14 SI -3.125000000000E-02 2.187500000000E-01 2.187500000000E-01 86 T 14 SI 2.187500000000E-01 2.187500000000E-01 2.187500000000E-01 87 T 14 SI 4.687500000000E-01 2.187500000000E-01 2.187500000000E-01 88 T 14 SI -2.812500000000E-01 2.187500000000E-01 2.187500000000E-01 89 T 14 SI -3.125000000000E-02 4.687500000000E-01 2.187500000000E-01 90 T 14 SI 2.187500000000E-01 4.687500000000E-01 2.187500000000E-01 91 T 14 SI 4.687500000000E-01 4.687500000000E-01 2.187500000000E-01 92 T 14 SI -2.812500000000E-01 4.687500000000E-01 2.187500000000E-01 93 T 14 SI -3.125000000000E-02 -2.812500000000E-01 2.187500000000E-01 94 T 14 SI 2.187500000000E-01 -2.812500000000E-01 2.187500000000E-01 95 T 14 SI 4.687500000000E-01 -2.812500000000E-01 2.187500000000E-01 96 T 14 SI -2.812500000000E-01 -2.812500000000E-01 2.187500000000E-01 97 T 14 SI -3.125000000000E-02 -3.125000000000E-02 4.687500000000E-01 98 T 14 SI 2.187500000000E-01 -3.125000000000E-02 4.687500000000E-01 99 T 14 SI 4.687500000000E-01 -3.125000000000E-02 4.687500000000E-01 100 T 14 SI -2.812500000000E-01 -3.125000000000E-02 4.687500000000E-01 101 T 14 SI -3.125000000000E-02 2.187500000000E-01 4.687500000000E-01 102 T 14 SI 2.187500000000E-01 2.187500000000E-01 4.687500000000E-01 103 T 14 SI 4.687500000000E-01 2.187500000000E-01 4.687500000000E-01 104 T 14 SI -2.812500000000E-01 2.187500000000E-01 4.687500000000E-01 105 T 14 SI -3.125000000000E-02 4.687500000000E-01 4.687500000000E-01 106 T 14 SI 2.187500000000E-01 4.687500000000E-01 4.687500000000E-01 107 T 14 SI 4.687500000000E-01 4.687500000000E-01 4.687500000000E-01 108 T 14 SI -2.812500000000E-01 4.687500000000E-01 4.687500000000E-01 109 T 14 SI -3.125000000000E-02 -2.812500000000E-01 4.687500000000E-01 110 T 14 SI 2.187500000000E-01 -2.812500000000E-01 4.687500000000E-01 111 T 14 SI 4.687500000000E-01 -2.812500000000E-01 4.687500000000E-01 112 T 14 SI -2.812500000000E-01 -2.812500000000E-01 4.687500000000E-01 113 T 14 SI -3.125000000000E-02 -3.125000000000E-02 -2.812500000000E-01 114 T 14 SI 2.187500000000E-01 -3.125000000000E-02 -2.812500000000E-01 115 T 14 SI 4.687500000000E-01 -3.125000000000E-02 -2.812500000000E-01 116 T 14 SI -2.812500000000E-01 -3.125000000000E-02 -2.812500000000E-01 117 T 14 SI -3.125000000000E-02 2.187500000000E-01 -2.812500000000E-01 118 T 14 SI 2.187500000000E-01 2.187500000000E-01 -2.812500000000E-01 119 T 14 SI 4.687500000000E-01 2.187500000000E-01 -2.812500000000E-01 120 T 14 SI -2.812500000000E-01 2.187500000000E-01 -2.812500000000E-01 121 T 14 SI -3.125000000000E-02 4.687500000000E-01 -2.812500000000E-01 122 T 14 SI 2.187500000000E-01 4.687500000000E-01 -2.812500000000E-01 123 T 14 SI 4.687500000000E-01 4.687500000000E-01 -2.812500000000E-01 124 T 14 SI -2.812500000000E-01 4.687500000000E-01 -2.812500000000E-01 125 T 14 SI -3.125000000000E-02 -2.812500000000E-01 -2.812500000000E-01 126 T 14 SI 2.187500000000E-01 -2.812500000000E-01 -2.812500000000E-01 127 T 14 SI 4.687500000000E-01 -2.812500000000E-01 -2.812500000000E-01 128 T 14 SI -2.812500000000E-01 -2.812500000000E-01 -2.812500000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 308.22480 BOHR GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2588.595059 - DENSITY 2.297 g/cm^3 A B C ALPHA BETA GAMMA 15.41202502 15.41202502 15.41202502 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 3.189884400268E-02 3.125000000000E-02 3.125000000000E-02 2 T 14 SI 2.812500000000E-01 3.125000000000E-02 3.125000000000E-02 3 T 14 SI -4.687500000000E-01 3.125000000000E-02 3.125000000000E-02 4 T 14 SI -2.187500000000E-01 3.125000000000E-02 3.125000000000E-02 5 T 14 SI 3.125000000000E-02 2.812500000000E-01 3.125000000000E-02 6 T 14 SI 2.812500000000E-01 2.812500000000E-01 3.125000000000E-02 7 T 14 SI -4.687500000000E-01 2.812500000000E-01 3.125000000000E-02 8 T 14 SI -2.187500000000E-01 2.812500000000E-01 3.125000000000E-02 9 T 14 SI 3.125000000000E-02 -4.687500000000E-01 3.125000000000E-02 10 T 14 SI 2.812500000000E-01 -4.687500000000E-01 3.125000000000E-02 11 T 14 SI -4.687500000000E-01 -4.687500000000E-01 3.125000000000E-02 12 T 14 SI -2.187500000000E-01 -4.687500000000E-01 3.125000000000E-02 13 T 14 SI 3.125000000000E-02 -2.187500000000E-01 3.125000000000E-02 14 T 14 SI 2.812500000000E-01 -2.187500000000E-01 3.125000000000E-02 15 T 14 SI -4.687500000000E-01 -2.187500000000E-01 3.125000000000E-02 16 T 14 SI -2.187500000000E-01 -2.187500000000E-01 3.125000000000E-02 17 T 14 SI 3.125000000000E-02 3.125000000000E-02 2.812500000000E-01 18 T 14 SI 2.812500000000E-01 3.125000000000E-02 2.812500000000E-01 19 T 14 SI -4.687500000000E-01 3.125000000000E-02 2.812500000000E-01 20 T 14 SI -2.187500000000E-01 3.125000000000E-02 2.812500000000E-01 21 T 14 SI 3.125000000000E-02 2.812500000000E-01 2.812500000000E-01 22 T 14 SI 2.812500000000E-01 2.812500000000E-01 2.812500000000E-01 23 T 14 SI -4.687500000000E-01 2.812500000000E-01 2.812500000000E-01 24 T 14 SI -2.187500000000E-01 2.812500000000E-01 2.812500000000E-01 25 T 14 SI 3.125000000000E-02 -4.687500000000E-01 2.812500000000E-01 26 T 14 SI 2.812500000000E-01 -4.687500000000E-01 2.812500000000E-01 27 T 14 SI -4.687500000000E-01 -4.687500000000E-01 2.812500000000E-01 28 T 14 SI -2.187500000000E-01 -4.687500000000E-01 2.812500000000E-01 29 T 14 SI 3.125000000000E-02 -2.187500000000E-01 2.812500000000E-01 30 T 14 SI 2.812500000000E-01 -2.187500000000E-01 2.812500000000E-01 31 T 14 SI -4.687500000000E-01 -2.187500000000E-01 2.812500000000E-01 32 T 14 SI -2.187500000000E-01 -2.187500000000E-01 2.812500000000E-01 33 T 14 SI 3.125000000000E-02 3.125000000000E-02 -4.687500000000E-01 34 T 14 SI 2.812500000000E-01 3.125000000000E-02 -4.687500000000E-01 35 T 14 SI -4.687500000000E-01 3.125000000000E-02 -4.687500000000E-01 36 T 14 SI -2.187500000000E-01 3.125000000000E-02 -4.687500000000E-01 37 T 14 SI 3.125000000000E-02 2.812500000000E-01 -4.687500000000E-01 38 T 14 SI 2.812500000000E-01 2.812500000000E-01 -4.687500000000E-01 39 T 14 SI -4.687500000000E-01 2.812500000000E-01 -4.687500000000E-01 40 T 14 SI -2.187500000000E-01 2.812500000000E-01 -4.687500000000E-01 41 T 14 SI 3.125000000000E-02 -4.687500000000E-01 -4.687500000000E-01 42 T 14 SI 2.812500000000E-01 -4.687500000000E-01 -4.687500000000E-01 43 T 14 SI -4.687500000000E-01 -4.687500000000E-01 -4.687500000000E-01 44 T 14 SI -2.187500000000E-01 -4.687500000000E-01 -4.687500000000E-01 45 T 14 SI 3.125000000000E-02 -2.187500000000E-01 -4.687500000000E-01 46 T 14 SI 2.812500000000E-01 -2.187500000000E-01 -4.687500000000E-01 47 T 14 SI -4.687500000000E-01 -2.187500000000E-01 -4.687500000000E-01 48 T 14 SI -2.187500000000E-01 -2.187500000000E-01 -4.687500000000E-01 49 T 14 SI 3.125000000000E-02 3.125000000000E-02 -2.187500000000E-01 50 T 14 SI 2.812500000000E-01 3.125000000000E-02 -2.187500000000E-01 51 T 14 SI -4.687500000000E-01 3.125000000000E-02 -2.187500000000E-01 52 T 14 SI -2.187500000000E-01 3.125000000000E-02 -2.187500000000E-01 53 T 14 SI 3.125000000000E-02 2.812500000000E-01 -2.187500000000E-01 54 T 14 SI 2.812500000000E-01 2.812500000000E-01 -2.187500000000E-01 55 T 14 SI -4.687500000000E-01 2.812500000000E-01 -2.187500000000E-01 56 T 14 SI -2.187500000000E-01 2.812500000000E-01 -2.187500000000E-01 57 T 14 SI 3.125000000000E-02 -4.687500000000E-01 -2.187500000000E-01 58 T 14 SI 2.812500000000E-01 -4.687500000000E-01 -2.187500000000E-01 59 T 14 SI -4.687500000000E-01 -4.687500000000E-01 -2.187500000000E-01 60 T 14 SI -2.187500000000E-01 -4.687500000000E-01 -2.187500000000E-01 61 T 14 SI 3.125000000000E-02 -2.187500000000E-01 -2.187500000000E-01 62 T 14 SI 2.812500000000E-01 -2.187500000000E-01 -2.187500000000E-01 63 T 14 SI -4.687500000000E-01 -2.187500000000E-01 -2.187500000000E-01 64 T 14 SI -2.187500000000E-01 -2.187500000000E-01 -2.187500000000E-01 65 T 14 SI -3.125000000000E-02 -3.125000000000E-02 -3.125000000000E-02 66 T 14 SI 2.187500000000E-01 -3.125000000000E-02 -3.125000000000E-02 67 T 14 SI 4.687500000000E-01 -3.125000000000E-02 -3.125000000000E-02 68 T 14 SI -2.812500000000E-01 -3.125000000000E-02 -3.125000000000E-02 69 T 14 SI -3.125000000000E-02 2.187500000000E-01 -3.125000000000E-02 70 T 14 SI 2.187500000000E-01 2.187500000000E-01 -3.125000000000E-02 71 T 14 SI 4.687500000000E-01 2.187500000000E-01 -3.125000000000E-02 72 T 14 SI -2.812500000000E-01 2.187500000000E-01 -3.125000000000E-02 73 T 14 SI -3.125000000000E-02 4.687500000000E-01 -3.125000000000E-02 74 T 14 SI 2.187500000000E-01 4.687500000000E-01 -3.125000000000E-02 75 T 14 SI 4.687500000000E-01 4.687500000000E-01 -3.125000000000E-02 76 T 14 SI -2.812500000000E-01 4.687500000000E-01 -3.125000000000E-02 77 T 14 SI -3.125000000000E-02 -2.812500000000E-01 -3.125000000000E-02 78 T 14 SI 2.187500000000E-01 -2.812500000000E-01 -3.125000000000E-02 79 T 14 SI 4.687500000000E-01 -2.812500000000E-01 -3.125000000000E-02 80 T 14 SI -2.812500000000E-01 -2.812500000000E-01 -3.125000000000E-02 81 T 14 SI -3.125000000000E-02 -3.125000000000E-02 2.187500000000E-01 82 T 14 SI 2.187500000000E-01 -3.125000000000E-02 2.187500000000E-01 83 T 14 SI 4.687500000000E-01 -3.125000000000E-02 2.187500000000E-01 84 T 14 SI -2.812500000000E-01 -3.125000000000E-02 2.187500000000E-01 85 T 14 SI -3.125000000000E-02 2.187500000000E-01 2.187500000000E-01 86 T 14 SI 2.187500000000E-01 2.187500000000E-01 2.187500000000E-01 87 T 14 SI 4.687500000000E-01 2.187500000000E-01 2.187500000000E-01 88 T 14 SI -2.812500000000E-01 2.187500000000E-01 2.187500000000E-01 89 T 14 SI -3.125000000000E-02 4.687500000000E-01 2.187500000000E-01 90 T 14 SI 2.187500000000E-01 4.687500000000E-01 2.187500000000E-01 91 T 14 SI 4.687500000000E-01 4.687500000000E-01 2.187500000000E-01 92 T 14 SI -2.812500000000E-01 4.687500000000E-01 2.187500000000E-01 93 T 14 SI -3.125000000000E-02 -2.812500000000E-01 2.187500000000E-01 94 T 14 SI 2.187500000000E-01 -2.812500000000E-01 2.187500000000E-01 95 T 14 SI 4.687500000000E-01 -2.812500000000E-01 2.187500000000E-01 96 T 14 SI -2.812500000000E-01 -2.812500000000E-01 2.187500000000E-01 97 T 14 SI -3.125000000000E-02 -3.125000000000E-02 4.687500000000E-01 98 T 14 SI 2.187500000000E-01 -3.125000000000E-02 4.687500000000E-01 99 T 14 SI 4.687500000000E-01 -3.125000000000E-02 4.687500000000E-01 100 T 14 SI -2.812500000000E-01 -3.125000000000E-02 4.687500000000E-01 101 T 14 SI -3.125000000000E-02 2.187500000000E-01 4.687500000000E-01 102 T 14 SI 2.187500000000E-01 2.187500000000E-01 4.687500000000E-01 103 T 14 SI 4.687500000000E-01 2.187500000000E-01 4.687500000000E-01 104 T 14 SI -2.812500000000E-01 2.187500000000E-01 4.687500000000E-01 105 T 14 SI -3.125000000000E-02 4.687500000000E-01 4.687500000000E-01 106 T 14 SI 2.187500000000E-01 4.687500000000E-01 4.687500000000E-01 107 T 14 SI 4.687500000000E-01 4.687500000000E-01 4.687500000000E-01 108 T 14 SI -2.812500000000E-01 4.687500000000E-01 4.687500000000E-01 109 T 14 SI -3.125000000000E-02 -2.812500000000E-01 4.687500000000E-01 110 T 14 SI 2.187500000000E-01 -2.812500000000E-01 4.687500000000E-01 111 T 14 SI 4.687500000000E-01 -2.812500000000E-01 4.687500000000E-01 112 T 14 SI -2.812500000000E-01 -2.812500000000E-01 4.687500000000E-01 113 T 14 SI -3.125000000000E-02 -3.125000000000E-02 -2.812500000000E-01 114 T 14 SI 2.187500000000E-01 -3.125000000000E-02 -2.812500000000E-01 115 T 14 SI 4.687500000000E-01 -3.125000000000E-02 -2.812500000000E-01 116 T 14 SI -2.812500000000E-01 -3.125000000000E-02 -2.812500000000E-01 117 T 14 SI -3.125000000000E-02 2.187500000000E-01 -2.812500000000E-01 118 T 14 SI 2.187500000000E-01 2.187500000000E-01 -2.812500000000E-01 119 T 14 SI 4.687500000000E-01 2.187500000000E-01 -2.812500000000E-01 120 T 14 SI -2.812500000000E-01 2.187500000000E-01 -2.812500000000E-01 121 T 14 SI -3.125000000000E-02 4.687500000000E-01 -2.812500000000E-01 122 T 14 SI 2.187500000000E-01 4.687500000000E-01 -2.812500000000E-01 123 T 14 SI 4.687500000000E-01 4.687500000000E-01 -2.812500000000E-01 124 T 14 SI -2.812500000000E-01 4.687500000000E-01 -2.812500000000E-01 125 T 14 SI -3.125000000000E-02 -2.812500000000E-01 -2.812500000000E-01 126 T 14 SI 2.187500000000E-01 -2.812500000000E-01 -2.812500000000E-01 127 T 14 SI 4.687500000000E-01 -2.812500000000E-01 -2.812500000000E-01 128 T 14 SI -2.812500000000E-01 -2.812500000000E-01 -2.812500000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 1 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME V INV ROTATION MATRICES TRANSLATORS 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.000000000000E+00 0.108979474000E+02 0.108979474000E+02 0.108979474000E+02 0.000000000000E+00 0.108979474000E+02 0.108979474000E+02 0.108979474000E+02 0.000000000000E+00 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 14 SI 6.811217125000E-01 6.881927803120E-01 6.881927803120E-01 2 14 SI 6.811217125000E-01 3.405608562500E+00 3.405608562500E+00 3 14 SI 6.811217125000E-01 6.130095412500E+00 6.130095412500E+00 4 14 SI 6.811217125000E-01 8.854582262500E+00 8.854582262500E+00 5 14 SI 3.405608562500E+00 6.811217125000E-01 3.405608562500E+00 6 14 SI 3.405608562500E+00 3.405608562500E+00 6.130095412500E+00 7 14 SI 3.405608562500E+00 6.130095412500E+00 8.854582262500E+00 8 14 SI 3.405608562500E+00 8.854582262500E+00 1.157906911250E+01 9 14 SI 6.130095412500E+00 6.811217125000E-01 6.130095412500E+00 10 14 SI 6.130095412500E+00 3.405608562500E+00 8.854582262500E+00 11 14 SI 6.130095412500E+00 6.130095412500E+00 1.157906911250E+01 12 14 SI 6.130095412500E+00 8.854582262500E+00 1.430355596250E+01 13 14 SI 8.854582262500E+00 6.811217125000E-01 8.854582262500E+00 14 14 SI 8.854582262500E+00 3.405608562500E+00 1.157906911250E+01 15 14 SI 8.854582262500E+00 6.130095412500E+00 1.430355596250E+01 16 14 SI 8.854582262500E+00 8.854582262500E+00 1.702804281250E+01 17 14 SI 3.405608562500E+00 3.405608562500E+00 6.811217125000E-01 18 14 SI 3.405608562500E+00 6.130095412500E+00 3.405608562500E+00 19 14 SI 3.405608562500E+00 8.854582262500E+00 6.130095412500E+00 20 14 SI 3.405608562500E+00 1.157906911250E+01 8.854582262500E+00 21 14 SI 6.130095412500E+00 3.405608562500E+00 3.405608562500E+00 22 14 SI 6.130095412500E+00 6.130095412500E+00 6.130095412500E+00 23 14 SI 6.130095412500E+00 8.854582262500E+00 8.854582262500E+00 24 14 SI 6.130095412500E+00 1.157906911250E+01 1.157906911250E+01 25 14 SI 8.854582262500E+00 3.405608562500E+00 6.130095412500E+00 26 14 SI 8.854582262500E+00 6.130095412500E+00 8.854582262500E+00 27 14 SI 8.854582262500E+00 8.854582262500E+00 1.157906911250E+01 28 14 SI 8.854582262500E+00 1.157906911250E+01 1.430355596250E+01 29 14 SI 1.157906911250E+01 3.405608562500E+00 8.854582262500E+00 30 14 SI 1.157906911250E+01 6.130095412500E+00 1.157906911250E+01 31 14 SI 1.157906911250E+01 8.854582262500E+00 1.430355596250E+01 32 14 SI 1.157906911250E+01 1.157906911250E+01 1.702804281250E+01 33 14 SI 6.130095412500E+00 6.130095412500E+00 6.811217125000E-01 34 14 SI 6.130095412500E+00 8.854582262500E+00 3.405608562500E+00 35 14 SI 6.130095412500E+00 1.157906911250E+01 6.130095412500E+00 36 14 SI 6.130095412500E+00 1.430355596250E+01 8.854582262500E+00 37 14 SI 8.854582262500E+00 6.130095412500E+00 3.405608562500E+00 38 14 SI 8.854582262500E+00 8.854582262500E+00 6.130095412500E+00 39 14 SI 8.854582262500E+00 1.157906911250E+01 8.854582262500E+00 40 14 SI 8.854582262500E+00 1.430355596250E+01 1.157906911250E+01 41 14 SI 1.157906911250E+01 6.130095412500E+00 6.130095412500E+00 42 14 SI 1.157906911250E+01 8.854582262500E+00 8.854582262500E+00 43 14 SI 1.157906911250E+01 1.157906911250E+01 1.157906911250E+01 44 14 SI 1.157906911250E+01 1.430355596250E+01 1.430355596250E+01 45 14 SI 1.430355596250E+01 6.130095412500E+00 8.854582262500E+00 46 14 SI 1.430355596250E+01 8.854582262500E+00 1.157906911250E+01 47 14 SI 1.430355596250E+01 1.157906911250E+01 1.430355596250E+01 48 14 SI 1.430355596250E+01 1.430355596250E+01 1.702804281250E+01 49 14 SI 8.854582262500E+00 8.854582262500E+00 6.811217125000E-01 50 14 SI 8.854582262500E+00 1.157906911250E+01 3.405608562500E+00 51 14 SI 8.854582262500E+00 1.430355596250E+01 6.130095412500E+00 52 14 SI 8.854582262500E+00 1.702804281250E+01 8.854582262500E+00 53 14 SI 1.157906911250E+01 8.854582262500E+00 3.405608562500E+00 54 14 SI 1.157906911250E+01 1.157906911250E+01 6.130095412500E+00 55 14 SI 1.157906911250E+01 1.430355596250E+01 8.854582262500E+00 56 14 SI 1.157906911250E+01 1.702804281250E+01 1.157906911250E+01 57 14 SI 1.430355596250E+01 8.854582262500E+00 6.130095412500E+00 58 14 SI 1.430355596250E+01 1.157906911250E+01 8.854582262500E+00 59 14 SI 1.430355596250E+01 1.430355596250E+01 1.157906911250E+01 60 14 SI 1.430355596250E+01 1.702804281250E+01 1.430355596250E+01 61 14 SI 1.702804281250E+01 8.854582262500E+00 8.854582262500E+00 62 14 SI 1.702804281250E+01 1.157906911250E+01 1.157906911250E+01 63 14 SI 1.702804281250E+01 1.430355596250E+01 1.430355596250E+01 64 14 SI 1.702804281250E+01 1.702804281250E+01 1.702804281250E+01 65 14 SI 2.111477308750E+01 2.111477308750E+01 2.111477308750E+01 66 14 SI 2.111477308750E+01 1.294131253750E+01 1.294131253750E+01 67 14 SI 2.111477308750E+01 1.566579938750E+01 1.566579938750E+01 68 14 SI 2.111477308750E+01 1.839028623750E+01 1.839028623750E+01 69 14 SI 1.294131253750E+01 2.111477308750E+01 1.294131253750E+01 70 14 SI 1.294131253750E+01 1.294131253750E+01 4.767851987500E+00 71 14 SI 1.294131253750E+01 1.566579938750E+01 7.492338837500E+00 72 14 SI 1.294131253750E+01 1.839028623750E+01 1.021682568750E+01 73 14 SI 1.566579938750E+01 2.111477308750E+01 1.566579938750E+01 74 14 SI 1.566579938750E+01 1.294131253750E+01 7.492338837500E+00 75 14 SI 1.566579938750E+01 1.566579938750E+01 1.021682568750E+01 76 14 SI 1.566579938750E+01 1.839028623750E+01 1.294131253750E+01 77 14 SI 1.839028623750E+01 2.111477308750E+01 1.839028623750E+01 78 14 SI 1.839028623750E+01 1.294131253750E+01 1.021682568750E+01 79 14 SI 1.839028623750E+01 1.566579938750E+01 1.294131253750E+01 80 14 SI 1.839028623750E+01 1.839028623750E+01 1.566579938750E+01 81 14 SI 1.294131253750E+01 1.294131253750E+01 2.111477308750E+01 82 14 SI 1.294131253750E+01 4.767851987500E+00 1.294131253750E+01 83 14 SI 1.294131253750E+01 7.492338837500E+00 1.566579938750E+01 84 14 SI 1.294131253750E+01 1.021682568750E+01 1.839028623750E+01 85 14 SI 4.767851987500E+00 1.294131253750E+01 1.294131253750E+01 86 14 SI 4.767851987500E+00 4.767851987500E+00 4.767851987500E+00 87 14 SI 4.767851987500E+00 7.492338837500E+00 7.492338837500E+00 88 14 SI 4.767851987500E+00 1.021682568750E+01 1.021682568750E+01 89 14 SI 7.492338837500E+00 1.294131253750E+01 1.566579938750E+01 90 14 SI 7.492338837500E+00 4.767851987500E+00 7.492338837500E+00 91 14 SI 7.492338837500E+00 7.492338837500E+00 1.021682568750E+01 92 14 SI 7.492338837500E+00 1.021682568750E+01 1.294131253750E+01 93 14 SI 1.021682568750E+01 1.294131253750E+01 1.839028623750E+01 94 14 SI 1.021682568750E+01 4.767851987500E+00 1.021682568750E+01 95 14 SI 1.021682568750E+01 7.492338837500E+00 1.294131253750E+01 96 14 SI 1.021682568750E+01 1.021682568750E+01 1.566579938750E+01 97 14 SI 1.566579938750E+01 1.566579938750E+01 2.111477308750E+01 98 14 SI 1.566579938750E+01 7.492338837500E+00 1.294131253750E+01 99 14 SI 1.566579938750E+01 1.021682568750E+01 1.566579938750E+01 100 14 SI 1.566579938750E+01 1.294131253750E+01 1.839028623750E+01 101 14 SI 7.492338837500E+00 1.566579938750E+01 1.294131253750E+01 102 14 SI 7.492338837500E+00 7.492338837500E+00 4.767851987500E+00 103 14 SI 7.492338837500E+00 1.021682568750E+01 7.492338837500E+00 104 14 SI 7.492338837500E+00 1.294131253750E+01 1.021682568750E+01 105 14 SI 1.021682568750E+01 1.566579938750E+01 1.566579938750E+01 106 14 SI 1.021682568750E+01 7.492338837500E+00 7.492338837500E+00 107 14 SI 1.021682568750E+01 1.021682568750E+01 1.021682568750E+01 108 14 SI 1.021682568750E+01 1.294131253750E+01 1.294131253750E+01 109 14 SI 1.294131253750E+01 1.566579938750E+01 1.839028623750E+01 110 14 SI 1.294131253750E+01 7.492338837500E+00 1.021682568750E+01 111 14 SI 1.294131253750E+01 1.021682568750E+01 1.294131253750E+01 112 14 SI 1.294131253750E+01 1.294131253750E+01 1.566579938750E+01 113 14 SI 1.839028623750E+01 1.839028623750E+01 2.111477308750E+01 114 14 SI 1.839028623750E+01 1.021682568750E+01 1.294131253750E+01 115 14 SI 1.839028623750E+01 1.294131253750E+01 1.566579938750E+01 116 14 SI 1.839028623750E+01 1.566579938750E+01 1.839028623750E+01 117 14 SI 1.021682568750E+01 1.839028623750E+01 1.294131253750E+01 118 14 SI 1.021682568750E+01 1.021682568750E+01 4.767851987500E+00 119 14 SI 1.021682568750E+01 1.294131253750E+01 7.492338837500E+00 120 14 SI 1.021682568750E+01 1.566579938750E+01 1.021682568750E+01 121 14 SI 1.294131253750E+01 1.839028623750E+01 1.566579938750E+01 122 14 SI 1.294131253750E+01 1.021682568750E+01 7.492338837500E+00 123 14 SI 1.294131253750E+01 1.294131253750E+01 1.021682568750E+01 124 14 SI 1.294131253750E+01 1.566579938750E+01 1.294131253750E+01 125 14 SI 1.566579938750E+01 1.839028623750E+01 1.839028623750E+01 126 14 SI 1.566579938750E+01 1.021682568750E+01 1.021682568750E+01 127 14 SI 1.566579938750E+01 1.294131253750E+01 1.294131253750E+01 128 14 SI 1.566579938750E+01 1.566579938750E+01 1.566579938750E+01 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 SI 1.287 1.300 1.300 1 S 6.904E+03 1.337E-03 0.000E+00 0.000E+00 1.038E+03 9.997E-03 0.000E+00 0.000E+00 2.359E+02 4.491E-02 0.000E+00 0.000E+00 6.607E+01 1.146E-01 0.000E+00 0.000E+00 2.025E+01 1.028E-01 0.000E+00 0.000E+00 2 S 3.435E+01 7.084E-02 0.000E+00 0.000E+00 3.637E+00-4.303E-01 0.000E+00 0.000E+00 1.400E+00-4.138E-01 0.000E+00 0.000E+00 3 S 2.594E-01 1.000E+00 0.000E+00 0.000E+00 4- 7 SP 1.200E-01 1.000E+00 1.000E+00 0.000E+00 8- 10 P 1.798E+02 0.000E+00 6.192E-03 0.000E+00 4.191E+01 0.000E+00 4.340E-02 0.000E+00 1.296E+01 0.000E+00 1.563E-01 0.000E+00 4.438E+00 0.000E+00 2.942E-01 0.000E+00 1.546E+00 0.000E+00 2.354E-01 0.000E+00 11- 13 P 4.098E-01 0.000E+00 1.000E+00 0.000E+00 14- 18 D 3.500E-01 0.000E+00 0.000E+00 1.000E+00 2 SI 1.287 6.436 6.436 3 SI 1.287 11.584 11.584 4 SI 1.287 16.733 16.733 5 SI 6.436 1.287 6.436 6 SI 6.436 6.436 11.584 7 SI 6.436 11.584 16.733 8 SI 6.436 16.733 21.881 9 SI 11.584 1.287 11.584 10 SI 11.584 6.436 16.733 11 SI 11.584 11.584 21.881 12 SI 11.584 16.733 27.030 13 SI 16.733 1.287 16.733 14 SI 16.733 6.436 21.881 15 SI 16.733 11.584 27.030 16 SI 16.733 16.733 32.178 17 SI 6.436 6.436 1.287 18 SI 6.436 11.584 6.436 19 SI 6.436 16.733 11.584 20 SI 6.436 21.881 16.733 21 SI 11.584 6.436 6.436 22 SI 11.584 11.584 11.584 23 SI 11.584 16.733 16.733 24 SI 11.584 21.881 21.881 25 SI 16.733 6.436 11.584 26 SI 16.733 11.584 16.733 27 SI 16.733 16.733 21.881 28 SI 16.733 21.881 27.030 29 SI 21.881 6.436 16.733 30 SI 21.881 11.584 21.881 31 SI 21.881 16.733 27.030 32 SI 21.881 21.881 32.178 33 SI 11.584 11.584 1.287 34 SI 11.584 16.733 6.436 35 SI 11.584 21.881 11.584 36 SI 11.584 27.030 16.733 37 SI 16.733 11.584 6.436 38 SI 16.733 16.733 11.584 39 SI 16.733 21.881 16.733 40 SI 16.733 27.030 21.881 41 SI 21.881 11.584 11.584 42 SI 21.881 16.733 16.733 43 SI 21.881 21.881 21.881 44 SI 21.881 27.030 27.030 45 SI 27.030 11.584 16.733 46 SI 27.030 16.733 21.881 47 SI 27.030 21.881 27.030 48 SI 27.030 27.030 32.178 49 SI 16.733 16.733 1.287 50 SI 16.733 21.881 6.436 51 SI 16.733 27.030 11.584 52 SI 16.733 32.178 16.733 53 SI 21.881 16.733 6.436 54 SI 21.881 21.881 11.584 55 SI 21.881 27.030 16.733 56 SI 21.881 32.178 21.881 57 SI 27.030 16.733 11.584 58 SI 27.030 21.881 16.733 59 SI 27.030 27.030 21.881 60 SI 27.030 32.178 27.030 61 SI 32.178 16.733 16.733 62 SI 32.178 21.881 21.881 63 SI 32.178 27.030 27.030 64 SI 32.178 32.178 32.178 65 SI 39.901 39.901 39.901 66 SI 39.901 24.456 24.456 67 SI 39.901 29.604 29.604 68 SI 39.901 34.753 34.753 69 SI 24.456 39.901 24.456 70 SI 24.456 24.456 9.010 71 SI 24.456 29.604 14.158 72 SI 24.456 34.753 19.307 73 SI 29.604 39.901 29.604 74 SI 29.604 24.456 14.158 75 SI 29.604 29.604 19.307 76 SI 29.604 34.753 24.456 77 SI 34.753 39.901 34.753 78 SI 34.753 24.456 19.307 79 SI 34.753 29.604 24.456 80 SI 34.753 34.753 29.604 81 SI 24.456 24.456 39.901 82 SI 24.456 9.010 24.456 83 SI 24.456 14.158 29.604 84 SI 24.456 19.307 34.753 85 SI 9.010 24.456 24.456 86 SI 9.010 9.010 9.010 87 SI 9.010 14.158 14.158 88 SI 9.010 19.307 19.307 89 SI 14.158 24.456 29.604 90 SI 14.158 9.010 14.158 91 SI 14.158 14.158 19.307 92 SI 14.158 19.307 24.456 93 SI 19.307 24.456 34.753 94 SI 19.307 9.010 19.307 95 SI 19.307 14.158 24.456 96 SI 19.307 19.307 29.604 97 SI 29.604 29.604 39.901 98 SI 29.604 14.158 24.456 99 SI 29.604 19.307 29.604 100 SI 29.604 24.456 34.753 101 SI 14.158 29.604 24.456 102 SI 14.158 14.158 9.010 103 SI 14.158 19.307 14.158 104 SI 14.158 24.456 19.307 105 SI 19.307 29.604 29.604 106 SI 19.307 14.158 14.158 107 SI 19.307 19.307 19.307 108 SI 19.307 24.456 24.456 109 SI 24.456 29.604 34.753 110 SI 24.456 14.158 19.307 111 SI 24.456 19.307 24.456 112 SI 24.456 24.456 29.604 113 SI 34.753 34.753 39.901 114 SI 34.753 19.307 24.456 115 SI 34.753 24.456 29.604 116 SI 34.753 29.604 34.753 117 SI 19.307 34.753 24.456 118 SI 19.307 19.307 9.010 119 SI 19.307 24.456 14.158 120 SI 19.307 29.604 19.307 121 SI 24.456 34.753 29.604 122 SI 24.456 19.307 14.158 123 SI 24.456 24.456 19.307 124 SI 24.456 29.604 24.456 125 SI 29.604 34.753 34.753 126 SI 29.604 19.307 19.307 127 SI 29.604 24.456 24.456 128 SI 29.604 29.604 29.604 INFORMATION **** SET_MPP **** MPP CRYSTAL CALCULATION INFORMATION **** SET_MPP **** MPP DISABLES SYMADAPT INFORMATION **** SET_MPP **** LOW MEMORY OPTION ACTIVE INFORMATION **** SET_MPP **** USING A DISTRIBUTED DFT GRID INFORMATION **** SET_MPP **** USING DIVIDE AND CONQUER DIAGONALIZATION INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb ******************************************************************************* NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID NEW DEFAULT: DIIS ACCELERATOR ACTIVE USE KEYWORD NODIIS TO TURN IT OFF ******************************************************************************* INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 60 INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 30000000 INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 30000000 INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 10 INFORMATION **** GRADCAL **** ANALYTICAL GRADIENT AFTER SCF COMPLETED INFORMATION **** READM2 **** MPP option selected INFORMATION **** READM2 **** MPP option defaults to DIRECT and MONDIR INFORMATION **** READM2 **** MPP option disables symmetry adaption of the Bloch functions INFORMATION **** READM2 **** USING A DISTRIBUTED DFT GRID INFORMATION **** READM2 **** USING DIVIDE AND CONQUER DIAGONALIZATION ******************************************************************************* N. OF ATOMS PER CELL 128 COULOMB OVERLAP TOL (T1) 10** -8 NUMBER OF SHELLS 896 COULOMB PENETRATION TOL (T2) 10** -8 NUMBER OF AO 2304 EXCHANGE OVERLAP TOL (T3) 10** -8 N. OF ELECTRONS PER CELL 1792 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -8 CORE ELECTRONS PER CELL 1280 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -16 N. OF SYMMETRY OPERATORS 1 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(PERDEW-BURKE-ERNZERHOF)[PERDEW-BURKE-ERNZERHOF] HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 25.0000 CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 2;G SPACE 1 ******************************************************************************* MAX NUMBER OF SCF CYCLES 60 CONVERGENCE ON DELTAP 10**-20 WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**-10 SHRINK. FACT.(MONKH.) 1 1 1 NUMBER OF K POINTS IN THE IBZ 1 SHRINKING FACTOR(GILAT NET) 1 NUMBER OF K POINTS(GILAT NET) 1 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 1) 1-R( 0 0 0) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 20.5941360 20.5941360 -0.1525479 0.1525479 0.1525479 20.5941360 0.0000000 20.5941360 0.1525479 -0.1525479 0.1525479 20.5941360 20.5941360 0.0000000 0.1525479 0.1525479 -0.1525479 DISK SPACE FOR EIGENVECTORS (FTN 10) 5308416 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS DISABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.98 TCPU 0.28 MATRIX SIZE: P(G) 5824768, F(G) 946432, P(G) IRR 2916352, F(G) IRR 949248 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 1.51 TCPU 0.81 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 SI 1 2.3513 4.4433 66 SI 0-1-1 1 SI 2 2.3595 4.4588 69 SI -1 0-1 81 SI -1-1 0 1 SI 1 2.3676 4.4742 65 SI -1-1-1 1 SI 1 3.8430 7.2622 2 SI 0 0 0 1 SI 4 3.8480 7.2717 5 SI 0 0 0 14 SI 0-1 0 17 SI 0 0 0 50 SI 0 0-1 1 SI 2 3.8530 7.2812 29 SI 0-1 0 53 SI 0 0-1 2 SI 4 2.3595 4.4588 66 SI 0-1-1 67 SI 0-1-1 70 SI 0 0-1 82 SI 0-1 0 2 SI 1 3.8430 7.2622 1 SI 0 0 0 2 SI 11 3.8530 7.2811 3 SI 0 0 0 5 SI 0 0 0 6 SI 0 0 0 14 SI 0-1 0 15 SI 0-1 0 17 SI 0 0 0 18 SI 0 0 0 30 SI 0-1 0 50 SI 0 0-1 51 SI 0 0-1 54 SI 0 0-1 2 SI 12 4.5181 8.5379 69 SI -1 0-1 71 SI 0 0-1 79 SI 0-1-1 81 SI -1-1 0 83 SI 0-1 0 85 SI -1 0 0 86 SI 0 0 0 94 SI 0-1 0 95 SI 0-1 0 115 SI 0-1-1 118 SI 0 0-1 119 SI 0 0-1 2 SI 6 5.4490 10.2971 21 SI 0 0 0 29 SI 0-1 0 31 SI 0-1 0 53 SI 0 0-1 55 SI 0 0-1 63 SI 0-1-1 2 SI 12 5.9379 11.2210 65 SI -1-1-1 68 SI 0-1-1 73 SI -1 0-1 74 SI 0 0-1 78 SI 0-1-1 80 SI 0-1-1 97 SI -1-1 0 98 SI 0-1 0 110 SI 0-1 0 114 SI 0-1-1 116 SI 0-1-1 122 SI 0 0-1 3 SI 4 2.3595 4.4588 67 SI 0-1-1 68 SI 0-1-1 71 SI 0 0-1 83 SI 0-1 0 3 SI 12 3.8530 7.2811 2 SI 0 0 0 4 SI 0 0 0 6 SI 0 0 0 7 SI 0 0 0 15 SI 0-1 0 16 SI 0-1 0 18 SI 0 0 0 19 SI 0 0 0 31 SI 0-1 0 51 SI 0 0-1 52 SI 0 0-1 55 SI 0 0-1 3 SI 12 4.5181 8.5379 70 SI 0 0-1 72 SI 0 0-1 80 SI 0-1-1 82 SI 0-1 0 84 SI 0-1 0 86 SI 0 0 0 87 SI 0 0 0 95 SI 0-1 0 96 SI 0-1 0 116 SI 0-1-1 119 SI 0 0-1 120 SI 0 0-1 3 SI 6 5.4490 10.2971 22 SI 0 0 0 30 SI 0-1 0 32 SI 0-1 0 54 SI 0 0-1 56 SI 0 0-1 64 SI 0-1-1 3 SI 12 5.9379 11.2210 65 SI 0-1-1 66 SI 0-1-1 74 SI 0 0-1 75 SI 0 0-1 77 SI 0-1-1 79 SI 0-1-1 98 SI 0-1 0 99 SI 0-1 0 111 SI 0-1 0 113 SI 0-1-1 115 SI 0-1-1 123 SI 0 0-1 3 SI 24 6.6736 12.6113 5 SI 0 0 0 8 SI 0 0 0 10 SI 0 0 0 12 SI 0-1 0 13 SI 1-1 0 14 SI 0-1 0 17 SI 0 0 0 20 SI 0 0 0 21 SI 0 0 0 23 SI 0 0 0 27 SI 0-1 0 28 SI 0-1 0 34 SI 0 0 0 36 SI 0 0-1 39 SI 0 0-1 40 SI 0 0-1 46 SI 0-1 0 47 SI 0-1 0 49 SI 1 0-1 50 SI 0 0-1 58 SI 0 0-1 59 SI 0 0-1 61 SI 1-1-1 63 SI 0-1-1 4 SI 4 2.3595 4.4588 65 SI 0-1-1 68 SI 0-1-1 72 SI 0 0-1 84 SI 0-1 0 4 SI 11 3.8530 7.2811 3 SI 0 0 0 7 SI 0 0 0 8 SI 0 0 0 13 SI 1-1 0 16 SI 0-1 0 19 SI 0 0 0 20 SI 0 0 0 32 SI 0-1 0 49 SI 1 0-1 52 SI 0 0-1 56 SI 0 0-1 4 SI 1 3.8630 7.3000 1 SI 1 0 0 4 SI 12 4.5181 8.5379 69 SI 0 0-1 71 SI 0 0-1 77 SI 0-1-1 81 SI 0-1 0 83 SI 0-1 0 87 SI 0 0 0 88 SI 0 0 0 93 SI 0-1 0 96 SI 0-1 0 113 SI 0-1-1 117 SI 0 0-1 120 SI 0 0-1 4 SI 6 5.4490 10.2971 23 SI 0 0 0 29 SI 1-1 0 31 SI 0-1 0 53 SI 1 0-1 55 SI 0 0-1 61 SI 1-1-1 4 SI 12 5.9379 11.2210 66 SI 1-1-1 67 SI 0-1-1 75 SI 0 0-1 76 SI 0 0-1 78 SI 1-1-1 80 SI 0-1-1 99 SI 0-1 0 100 SI 0-1 0 112 SI 0-1 0 114 SI 1-1-1 116 SI 0-1-1 124 SI 0 0-1 5 SI 4 2.3595 4.4588 69 SI -1 0-1 70 SI 0 0-1 73 SI -1 0-1 85 SI -1 0 0 5 SI 1 3.8480 7.2717 1 SI 0 0 0 5 SI 11 3.8530 7.2811 2 SI 0 0 0 6 SI 0 0 0 8 SI -1 0 0 9 SI 0 0 0 12 SI -1 0 0 17 SI 0 0 0 21 SI 0 0 0 24 SI -1 0 0 53 SI 0 0-1 54 SI 0 0-1 57 SI 0 0-1 5 SI 12 4.5181 8.5379 66 SI 0-1-1 74 SI 0 0-1 76 SI -1 0-1 81 SI -1-1 0 82 SI 0-1 0 86 SI 0 0 0 88 SI -1 0 0 89 SI -1 0 0 92 SI -1 0 0 118 SI 0 0-1 121 SI -1 0-1 122 SI 0 0-1 5 SI 6 5.4490 10.2971 18 SI 0 0 0 20 SI -1 0 0 28 SI -1 0 0 50 SI 0 0-1 58 SI 0 0-1 60 SI -1 0-1 5 SI 12 5.9379 11.2210 65 SI -1-1-1 67 SI 0-1-1 71 SI 0 0-1 72 SI -1 0-1 77 SI -1 0-1 80 SI -1 0-1 97 SI -1-1 0 101 SI -1 0 0 104 SI -1 0 0 117 SI -1 0-1 119 SI 0 0-1 125 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SI 0 0 0 117 SI 12 3.8530 7.2811 65 SI 0-1 0 69 SI 0 0 0 72 SI 0 0 0 101 SI 0 0 0 102 SI 1 0 0 105 SI 0 0 0 113 SI 0-1 0 114 SI 1-1 0 118 SI 1 0 0 120 SI 0 0 0 121 SI 0 0 0 124 SI 0 0 0 117 SI 11 4.5181 8.5379 4 SI 0 0 1 8 SI 0 0 1 33 SI 1 0 0 34 SI 1 0 0 38 SI 1 0 0 40 SI 0 0 0 41 SI 1 0 0 44 SI 0 0 0 50 SI 1 0 0 52 SI 0 0 0 60 SI 0 0 0 117 SI 1 4.5223 8.5460 1 SI 1 0 1 117 SI 6 5.4490 10.2971 66 SI 1-1 0 68 SI 0-1 0 76 SI 0 0 0 98 SI 1-1 0 106 SI 1 0 0 108 SI 0 0 0 117 SI 12 5.9379 11.2210 5 SI 1 0 1 7 SI 0 0 1 13 SI 1-1 1 21 SI 1 0 0 22 SI 1 0 0 25 SI 1 0 0 54 SI 1 0 0 55 SI 0 0 0 57 SI 1 0 0 59 SI 0 0 0 61 SI 1-1 0 62 SI 1-1 0 118 SI 4 2.3595 4.4588 38 SI 0 0 0 50 SI 0 0 0 53 SI 0 0 0 54 SI 0 0 0 118 SI 12 3.8530 7.2811 66 SI 0-1 0 69 SI -1 0 0 70 SI 0 0 0 102 SI 0 0 0 103 SI 0 0 0 106 SI 0 0 0 114 SI 0-1 0 115 SI 0-1 0 117 SI -1 0 0 119 SI 0 0 0 121 SI -1 0 0 122 SI 0 0 0 118 SI 1 4.5138 8.5298 1 SI 0 0 1 118 SI 11 4.5181 8.5379 2 SI 0 0 1 5 SI 0 0 1 34 SI 0 0 0 35 SI 0 0 0 37 SI 0 0 0 39 SI 0 0 0 41 SI 0 0 0 42 SI 0 0 0 49 SI 0 0 0 51 SI 0 0 0 57 SI 0 0 0 118 SI 6 5.4490 10.2971 65 SI -1-1 0 67 SI 0-1 0 73 SI -1 0 0 99 SI 0-1 0 105 SI -1 0 0 107 SI 0 0 0 118 SI 12 5.9379 11.2210 6 SI 0 0 1 8 SI -1 0 1 14 SI 0-1 1 22 SI 0 0 0 23 SI 0 0 0 26 SI 0 0 0 55 SI 0 0 0 56 SI -1 0 0 58 SI 0 0 0 60 SI -1 0 0 62 SI 0-1 0 63 SI 0-1 0 119 SI 4 2.3595 4.4588 39 SI 0 0 0 51 SI 0 0 0 54 SI 0 0 0 55 SI 0 0 0 119 SI 12 3.8530 7.2811 67 SI 0-1 0 70 SI 0 0 0 71 SI 0 0 0 103 SI 0 0 0 104 SI 0 0 0 107 SI 0 0 0 115 SI 0-1 0 116 SI 0-1 0 118 SI 0 0 0 120 SI 0 0 0 122 SI 0 0 0 123 SI 0 0 0 119 SI 12 4.5181 8.5379 2 SI 0 0 1 3 SI 0 0 1 6 SI 0 0 1 35 SI 0 0 0 36 SI 0 0 0 38 SI 0 0 0 40 SI 0 0 0 42 SI 0 0 0 43 SI 0 0 0 50 SI 0 0 0 52 SI 0 0 0 58 SI 0 0 0 119 SI 6 5.4490 10.2971 66 SI 0-1 0 68 SI 0-1 0 74 SI 0 0 0 100 SI 0-1 0 106 SI 0 0 0 108 SI 0 0 0 119 SI 12 5.9379 11.2210 5 SI 0 0 1 7 SI 0 0 1 15 SI 0-1 1 23 SI 0 0 0 24 SI 0 0 0 27 SI 0 0 0 53 SI 0 0 0 56 SI 0 0 0 57 SI 0 0 0 59 SI 0 0 0 63 SI 0-1 0 64 SI 0-1 0 119 SI 24 6.6736 12.6113 69 SI -1 0 0 72 SI 0 0 0 73 SI -1 0 0 75 SI 0 0 0 79 SI 0-1 0 80 SI 0-1 0 82 SI 0-1 1 83 SI 0-1 1 86 SI 0 0 1 88 SI 0 0 0 91 SI 0 0 0 92 SI 0 0 0 97 SI 0-1 0 99 SI 0-1 0 101 SI 0 0 0 102 SI 0 0 0 110 SI 0 0 0 111 SI 0 0 0 113 SI 0-1 0 114 SI 0-1 0 121 SI -1 0 0 124 SI 0 0 0 126 SI 0 0 0 128 SI 0-1 0 120 SI 4 2.3595 4.4588 40 SI 0 0 0 52 SI 0 0 0 55 SI 0 0 0 56 SI 0 0 0 120 SI 12 3.8530 7.2811 68 SI 0-1 0 71 SI 0 0 0 72 SI 0 0 0 101 SI 0 0 0 104 SI 0 0 0 108 SI 0 0 0 113 SI 0-1 0 116 SI 0-1 0 117 SI 0 0 0 119 SI 0 0 0 123 SI 0 0 0 124 SI 0 0 0 120 SI 12 4.5181 8.5379 3 SI 0 0 1 4 SI 0 0 1 7 SI 0 0 1 33 SI 1 0 0 36 SI 0 0 0 37 SI 1 0 0 39 SI 0 0 0 43 SI 0 0 0 44 SI 0 0 0 49 SI 1 0 0 51 SI 0 0 0 59 SI 0 0 0 120 SI 6 5.4490 10.2971 65 SI 0-1 0 67 SI 0-1 0 75 SI 0 0 0 97 SI 0-1 0 105 SI 0 0 0 107 SI 0 0 0 120 SI 12 5.9379 11.2210 6 SI 0 0 1 8 SI 0 0 1 16 SI 0-1 1 21 SI 1 0 0 24 SI 0 0 0 28 SI 0 0 0 53 SI 1 0 0 54 SI 0 0 0 58 SI 0 0 0 60 SI 0 0 0 61 SI 1-1 0 64 SI 0-1 0 120 SI 24 6.6736 12.6113 69 SI 0 0 0 70 SI 0 0 0 74 SI 0 0 0 76 SI 0 0 0 77 SI 0-1 0 80 SI 0-1 0 83 SI 0-1 1 84 SI 0-1 1 85 SI 0 0 0 87 SI 0 0 1 89 SI 0 0 0 92 SI 0 0 0 98 SI 1-1 0 100 SI 0-1 0 102 SI 1 0 0 103 SI 0 0 0 111 SI 0 0 0 112 SI 0 0 0 114 SI 1-1 0 115 SI 0-1 0 121 SI 0 0 0 122 SI 0 0 0 125 SI 0-1 0 127 SI 0 0 0 121 SI 4 2.3595 4.4588 41 SI 1 0 0 53 SI 1 0 0 57 SI 1 0 0 60 SI 0 0 0 121 SI 12 3.8530 7.2811 69 SI 0 0 0 73 SI 0 0 0 76 SI 0 0 0 105 SI 0 0 0 106 SI 1 0 0 109 SI 0 0 0 117 SI 0 0 0 118 SI 1 0 0 122 SI 1 0 0 124 SI 0 0 0 125 SI 0 0 0 128 SI 0 0 0 121 SI 12 4.5181 8.5379 5 SI 1 0 1 8 SI 0 0 1 12 SI 0 0 1 37 SI 1 0 0 38 SI 1 0 0 42 SI 1 0 0 44 SI 0 0 0 45 SI 1 0 0 48 SI 0 0 0 54 SI 1 0 0 56 SI 0 0 0 64 SI 0 0 0 121 SI 6 5.4490 10.2971 70 SI 1 0 0 72 SI 0 0 0 80 SI 0 0 0 102 SI 1 0 0 110 SI 1 0 0 112 SI 0 0 0 121 SI 11 5.9379 11.2210 9 SI 1 0 1 11 SI 0 0 1 25 SI 1 0 0 26 SI 1 0 0 29 SI 1 0 0 49 SI 1 0 0 50 SI 1 0 0 58 SI 1 0 0 59 SI 0 0 0 61 SI 1 0 0 63 SI 0 0 0 121 SI 1 5.9379 11.2210 1 SI 1 0 1 122 SI 4 2.3595 4.4588 42 SI 0 0 0 54 SI 0 0 0 57 SI 0 0 0 58 SI 0 0 0 122 SI 12 3.8530 7.2811 70 SI 0 0 0 73 SI -1 0 0 74 SI 0 0 0 106 SI 0 0 0 107 SI 0 0 0 110 SI 0 0 0 118 SI 0 0 0 119 SI 0 0 0 121 SI -1 0 0 123 SI 0 0 0 125 SI -1 0 0 126 SI 0 0 0 122 SI 12 4.5181 8.5379 5 SI 0 0 1 6 SI 0 0 1 9 SI 0 0 1 38 SI 0 0 0 39 SI 0 0 0 41 SI 0 0 0 43 SI 0 0 0 45 SI 0 0 0 46 SI 0 0 0 53 SI 0 0 0 55 SI 0 0 0 61 SI 0 0 0 122 SI 6 5.4490 10.2971 69 SI -1 0 0 71 SI 0 0 0 77 SI -1 0 0 103 SI 0 0 0 109 SI -1 0 0 111 SI 0 0 0 122 SI 12 5.9379 11.2210 2 SI 0 0 1 10 SI 0 0 1 12 SI -1 0 1 26 SI 0 0 0 27 SI 0 0 0 30 SI 0 0 0 50 SI 0 0 0 51 SI 0 0 0 59 SI 0 0 0 60 SI -1 0 0 62 SI 0 0 0 64 SI -1 0 0 122 SI 24 6.6736 12.6113 66 SI 0-1 0 67 SI 0-1 0 75 SI 0 0 0 76 SI -1 0 0 78 SI 0 0 0 80 SI -1 0 0 85 SI -1 0 1 86 SI 0 0 1 89 SI -1 0 1 91 SI 0 0 0 94 SI 0 0 0 95 SI 0 0 0 97 SI -1 0 0 98 SI 0 0 0 102 SI 0 0 0 104 SI 0 0 0 105 SI -1 0 0 108 SI 0 0 0 113 SI -1 0 0 115 SI 0-1 0 117 SI -1 0 0 120 SI 0 0 0 127 SI 0 0 0 128 SI -1 0 0 123 SI 4 2.3595 4.4588 43 SI 0 0 0 55 SI 0 0 0 58 SI 0 0 0 59 SI 0 0 0 123 SI 12 3.8530 7.2811 71 SI 0 0 0 74 SI 0 0 0 75 SI 0 0 0 107 SI 0 0 0 108 SI 0 0 0 111 SI 0 0 0 119 SI 0 0 0 120 SI 0 0 0 122 SI 0 0 0 124 SI 0 0 0 126 SI 0 0 0 127 SI 0 0 0 123 SI 12 4.5181 8.5379 6 SI 0 0 1 7 SI 0 0 1 10 SI 0 0 1 39 SI 0 0 0 40 SI 0 0 0 42 SI 0 0 0 44 SI 0 0 0 46 SI 0 0 0 47 SI 0 0 0 54 SI 0 0 0 56 SI 0 0 0 62 SI 0 0 0 123 SI 6 5.4490 10.2971 70 SI 0 0 0 72 SI 0 0 0 78 SI 0 0 0 104 SI 0 0 0 110 SI 0 0 0 112 SI 0 0 0 123 SI 12 5.9379 11.2210 3 SI 0 0 1 9 SI 0 0 1 11 SI 0 0 1 27 SI 0 0 0 28 SI 0 0 0 31 SI 0 0 0 51 SI 0 0 0 52 SI 0 0 0 57 SI 0 0 0 60 SI 0 0 0 61 SI 0 0 0 63 SI 0 0 0 123 SI 24 6.6736 12.6113 67 SI 0-1 0 68 SI 0-1 0 73 SI -1 0 0 76 SI 0 0 0 77 SI -1 0 0 79 SI 0 0 0 86 SI 0 0 1 87 SI 0 0 1 90 SI 0 0 1 92 SI 0 0 0 95 SI 0 0 0 96 SI 0 0 0 98 SI 0 0 0 99 SI 0 0 0 101 SI 0 0 0 103 SI 0 0 0 105 SI 0 0 0 106 SI 0 0 0 114 SI 0 0 0 116 SI 0-1 0 117 SI 0 0 0 118 SI 0 0 0 125 SI -1 0 0 128 SI 0 0 0 124 SI 4 2.3595 4.4588 44 SI 0 0 0 56 SI 0 0 0 59 SI 0 0 0 60 SI 0 0 0 124 SI 12 3.8530 7.2811 72 SI 0 0 0 75 SI 0 0 0 76 SI 0 0 0 105 SI 0 0 0 108 SI 0 0 0 112 SI 0 0 0 117 SI 0 0 0 120 SI 0 0 0 121 SI 0 0 0 123 SI 0 0 0 127 SI 0 0 0 128 SI 0 0 0 124 SI 12 4.5181 8.5379 7 SI 0 0 1 8 SI 0 0 1 11 SI 0 0 1 37 SI 1 0 0 40 SI 0 0 0 41 SI 1 0 0 43 SI 0 0 0 47 SI 0 0 0 48 SI 0 0 0 53 SI 1 0 0 55 SI 0 0 0 63 SI 0 0 0 124 SI 6 5.4490 10.2971 69 SI 0 0 0 71 SI 0 0 0 79 SI 0 0 0 101 SI 0 0 0 109 SI 0 0 0 111 SI 0 0 0 124 SI 12 5.9379 11.2210 4 SI 0 0 1 10 SI 0 0 1 12 SI 0 0 1 25 SI 1 0 0 28 SI 0 0 0 32 SI 0 0 0 49 SI 1 0 0 52 SI 0 0 0 57 SI 1 0 0 58 SI 0 0 0 62 SI 0 0 0 64 SI 0 0 0 124 SI 24 6.6736 12.6113 65 SI 0-1 0 68 SI 0-1 0 73 SI 0 0 0 74 SI 0 0 0 78 SI 0 0 0 80 SI 0 0 0 87 SI 0 0 1 88 SI 0 0 1 89 SI 0 0 0 91 SI 0 0 1 93 SI 0 0 0 96 SI 0 0 0 99 SI 0 0 0 100 SI 0 0 0 102 SI 1 0 0 104 SI 0 0 0 106 SI 1 0 0 107 SI 0 0 0 113 SI 0-1 0 115 SI 0 0 0 118 SI 1 0 0 119 SI 0 0 0 125 SI 0 0 0 126 SI 0 0 0 125 SI 4 2.3595 4.4588 45 SI 1 0 0 57 SI 1 0 0 61 SI 1 0 0 64 SI 0 0 0 125 SI 12 3.8530 7.2811 73 SI 0 0 0 77 SI 0 0 0 80 SI 0 0 0 97 SI 0 0 0 109 SI 0 0 0 110 SI 1 0 0 113 SI 0 0 0 116 SI 0 0 0 121 SI 0 0 0 122 SI 1 0 0 126 SI 1 0 0 128 SI 0 0 0 125 SI 12 4.5181 8.5379 9 SI 1 0 1 12 SI 0 0 1 16 SI 0 0 1 33 SI 1 1 0 36 SI 0 1 0 41 SI 1 0 0 42 SI 1 0 0 46 SI 1 0 0 48 SI 0 0 0 52 SI 0 1 0 58 SI 1 0 0 60 SI 0 0 0 125 SI 6 5.4490 10.2971 68 SI 0 0 0 74 SI 1 0 0 76 SI 0 0 0 98 SI 1 0 0 100 SI 0 0 0 106 SI 1 0 0 125 SI 12 5.9379 11.2210 5 SI 1 0 1 13 SI 1 0 1 15 SI 0 0 1 17 SI 1 1 0 29 SI 1 0 0 30 SI 1 0 0 49 SI 1 1 0 51 SI 0 1 0 53 SI 1 0 0 54 SI 1 0 0 62 SI 1 0 0 63 SI 0 0 0 125 SI 24 6.6736 12.6113 65 SI 0 0 0 67 SI 0 0 0 69 SI 0 0 0 70 SI 1 0 0 78 SI 1 0 0 79 SI 0 0 0 81 SI 0 0 0 82 SI 1 0 0 89 SI 0 0 1 92 SI 0 0 1 94 SI 1 0 0 96 SI 0 0 1 101 SI 0 1 0 104 SI 0 1 0 105 SI 0 0 0 107 SI 1 0 0 111 SI 1 0 0 112 SI 0 0 0 114 SI 1 0 0 115 SI 0 0 0 118 SI 1 0 0 120 SI 0 1 0 123 SI 1 0 0 124 SI 0 0 0 126 SI 4 2.3595 4.4588 46 SI 0 0 0 58 SI 0 0 0 61 SI 0 0 0 62 SI 0 0 0 126 SI 12 3.8530 7.2811 74 SI 0 0 0 77 SI -1 0 0 78 SI 0 0 0 98 SI 0 0 0 110 SI 0 0 0 111 SI 0 0 0 113 SI -1 0 0 114 SI 0 0 0 122 SI 0 0 0 123 SI 0 0 0 125 SI -1 0 0 127 SI 0 0 0 126 SI 12 4.5181 8.5379 9 SI 0 0 1 10 SI 0 0 1 13 SI 0 0 1 33 SI 0 1 0 34 SI 0 1 0 42 SI 0 0 0 43 SI 0 0 0 45 SI 0 0 0 47 SI 0 0 0 49 SI 0 1 0 57 SI 0 0 0 59 SI 0 0 0 126 SI 6 5.4490 10.2971 65 SI -1 0 0 73 SI -1 0 0 75 SI 0 0 0 97 SI -1 0 0 99 SI 0 0 0 107 SI 0 0 0 126 SI 12 5.9379 11.2210 6 SI 0 0 1 14 SI 0 0 1 16 SI -1 0 1 18 SI 0 1 0 30 SI 0 0 0 31 SI 0 0 0 50 SI 0 1 0 52 SI -1 1 0 54 SI 0 0 0 55 SI 0 0 0 63 SI 0 0 0 64 SI -1 0 0 126 SI 24 6.6736 12.6113 66 SI 0 0 0 68 SI -1 0 0 70 SI 0 0 0 71 SI 0 0 0 79 SI 0 0 0 80 SI -1 0 0 82 SI 0 0 0 83 SI 0 0 0 89 SI -1 0 1 90 SI 0 0 1 93 SI -1 0 1 95 SI 0 0 0 101 SI -1 1 0 102 SI 0 1 0 106 SI 0 0 0 108 SI 0 0 0 109 SI -1 0 0 112 SI 0 0 0 115 SI 0 0 0 116 SI -1 0 0 117 SI -1 1 0 119 SI 0 0 0 121 SI -1 0 0 124 SI 0 0 0 127 SI 4 2.3595 4.4588 47 SI 0 0 0 59 SI 0 0 0 62 SI 0 0 0 63 SI 0 0 0 127 SI 12 3.8530 7.2811 75 SI 0 0 0 78 SI 0 0 0 79 SI 0 0 0 99 SI 0 0 0 111 SI 0 0 0 112 SI 0 0 0 114 SI 0 0 0 115 SI 0 0 0 123 SI 0 0 0 124 SI 0 0 0 126 SI 0 0 0 128 SI 0 0 0 127 SI 12 4.5181 8.5379 10 SI 0 0 1 11 SI 0 0 1 14 SI 0 0 1 34 SI 0 1 0 35 SI 0 1 0 43 SI 0 0 0 44 SI 0 0 0 46 SI 0 0 0 48 SI 0 0 0 50 SI 0 1 0 58 SI 0 0 0 60 SI 0 0 0 127 SI 6 5.4490 10.2971 66 SI 0 0 0 74 SI 0 0 0 76 SI 0 0 0 98 SI 0 0 0 100 SI 0 0 0 108 SI 0 0 0 127 SI 12 5.9379 11.2210 7 SI 0 0 1 13 SI 0 0 1 15 SI 0 0 1 19 SI 0 1 0 31 SI 0 0 0 32 SI 0 0 0 49 SI 0 1 0 51 SI 0 1 0 55 SI 0 0 0 56 SI 0 0 0 61 SI 0 0 0 64 SI 0 0 0 127 SI 24 6.6736 12.6113 65 SI -1 0 0 67 SI 0 0 0 71 SI 0 0 0 72 SI 0 0 0 77 SI -1 0 0 80 SI 0 0 0 83 SI 0 0 0 84 SI 0 0 0 90 SI 0 0 1 91 SI 0 0 1 94 SI 0 0 1 96 SI 0 0 0 102 SI 0 1 0 103 SI 0 1 0 105 SI 0 0 0 107 SI 0 0 0 109 SI 0 0 0 110 SI 0 0 0 113 SI -1 0 0 116 SI 0 0 0 118 SI 0 1 0 120 SI 0 0 0 121 SI 0 0 0 122 SI 0 0 0 128 SI 4 2.3595 4.4588 48 SI 0 0 0 60 SI 0 0 0 63 SI 0 0 0 64 SI 0 0 0 128 SI 12 3.8530 7.2811 76 SI 0 0 0 79 SI 0 0 0 80 SI 0 0 0 100 SI 0 0 0 109 SI 0 0 0 112 SI 0 0 0 115 SI 0 0 0 116 SI 0 0 0 121 SI 0 0 0 124 SI 0 0 0 125 SI 0 0 0 127 SI 0 0 0 128 SI 12 4.5181 8.5379 11 SI 0 0 1 12 SI 0 0 1 15 SI 0 0 1 35 SI 0 1 0 36 SI 0 1 0 41 SI 1 0 0 44 SI 0 0 0 45 SI 1 0 0 47 SI 0 0 0 51 SI 0 1 0 57 SI 1 0 0 59 SI 0 0 0 128 SI 6 5.4490 10.2971 67 SI 0 0 0 73 SI 0 0 0 75 SI 0 0 0 97 SI 0 0 0 99 SI 0 0 0 105 SI 0 0 0 128 SI 12 5.9379 11.2210 8 SI 0 0 1 14 SI 0 0 1 16 SI 0 0 1 20 SI 0 1 0 29 SI 1 0 0 32 SI 0 0 0 50 SI 0 1 0 52 SI 0 1 0 53 SI 1 0 0 56 SI 0 0 0 61 SI 1 0 0 62 SI 0 0 0 128 SI 24 6.6736 12.6113 66 SI 0 0 0 68 SI 0 0 0 69 SI 0 0 0 72 SI 0 0 0 77 SI 0 0 0 78 SI 0 0 0 81 SI 0 0 0 84 SI 0 0 0 91 SI 0 0 1 92 SI 0 0 1 93 SI 0 0 0 95 SI 0 0 1 103 SI 0 1 0 104 SI 0 1 0 106 SI 1 0 0 108 SI 0 0 0 110 SI 1 0 0 111 SI 0 0 0 113 SI 0 0 0 114 SI 0 0 0 117 SI 0 0 0 119 SI 0 1 0 122 SI 1 0 0 123 SI 0 0 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 381 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 1.71 TCPU 0.94 INFORMATION **** MPP **** block size = 96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 1.92 TCPU 1.16 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 17134992 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 14 SI 14.0000 0.0000 1.17000000 SIZE OF GRID= 3370272 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2_MTELAPSE 6.19 TCPU 5.29 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 6.50 TCPU 5.60 EEEEEEEEEE INT_CALC TERMINATION DATE 10 06 2018 TIME 13:45:11.4 ******************************************************************************* Created by Phonopy CRYSTAL interface CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 2;G SPACE 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 7.32 TCPU 6.42 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 14.0 SYMMETRY SPECIES S P N. ELECTRONS 14.0 NUMBER OF PRIMITIVE GTOS 10 7 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 3 1 OPEN SHELL OCCUPATION 0 2 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 14.0 10 -2.887459938E+02 2.885905441E+02 -2.000538651E+00 2.7E-06 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7.37 TCPU 6.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 155.36 TCPU 154.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 162.51 TCPU 161.36 NUMERICALLY INTEGRATED DENSITY 1792.0165755201 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 171.84 TCPU 170.68 CYC 0 ETOT(AU) -3.706547272822E+04 DETOT -3.71E+04 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 172.15 TCPU 170.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 172.15 TCPU 170.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 172.15 TCPU 170.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 172.75 TCPU 171.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 173.54 TCPU 172.38 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.3878968E+01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0834981E+01 AU DIRECT ENERGY BAND GAP: 82.8311 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 173.54 TCPU 172.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 173.62 TCPU 172.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 173.72 TCPU 172.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 173.72 TCPU 172.55 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999949 13.9999539 13.9999998 14.0000505 14.0004381 13.9999771 14.0000222 13.9995656 14.0001253 13.9999994 13.9998743 13.9999999 14.0004828 13.9995136 13.9999975 14.0000028 14.0004381 13.9999771 14.0000222 13.9995656 13.9999899 14.0000000 14.0000099 14.0000001 14.0000125 13.9999877 13.9999997 14.0000006 14.0000015 13.9999867 14.0000004 14.0000145 14.0001253 13.9999994 13.9998743 13.9999999 14.0000125 13.9999877 13.9999997 14.0000006 14.0000001 14.0000000 14.0000000 14.0000009 14.0000013 13.9999999 14.0000003 13.9999986 14.0004828 13.9995136 13.9999975 14.0000028 14.0000015 13.9999867 14.0000004 14.0000145 14.0000013 13.9999999 14.0000003 13.9999986 14.0000041 14.0000000 13.9999962 14.0000003 13.9991460 14.0008876 14.0000496 13.9999505 13.9999886 13.9998886 14.0000005 14.0001087 14.0002392 13.9999831 14.0000169 13.9997612 14.0001895 13.9999991 13.9998107 14.0000000 13.9999886 13.9998886 14.0000005 14.0001087 13.9999151 14.0000022 13.9999978 14.0000828 14.0000008 13.9999999 13.9999994 13.9999999 14.0000257 13.9999732 13.9999984 14.0000000 14.0002392 13.9999831 14.0000169 13.9997612 14.0000008 13.9999999 13.9999994 13.9999999 14.0000175 13.9999823 14.0000033 13.9999963 14.0000002 13.9999995 13.9999998 13.9999989 14.0001895 13.9999991 13.9998107 14.0000000 14.0000257 13.9999732 13.9999984 14.0000000 14.0000002 13.9999995 13.9999998 13.9999989 13.9999910 14.0000011 13.9999989 14.0000088 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 173.74 TCPU 172.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 329.51 TCPU 328.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 338.27 TCPU 336.86 NUMERICALLY INTEGRATED DENSITY 1792.0118953216 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 348.51 TCPU 347.09 CYC 1 ETOT(AU) -3.703297099157E+04 DETOT 3.25E+01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 348.82 TCPU 347.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 349.80 TCPU 348.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 349.80 TCPU 348.37 DIIS TEST: 0.65868E-01 AT SCF CYCLE 1 - MIX 80 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 350.09 TCPU 348.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 350.88 TCPU 349.45 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.9001524E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.4055068E-01 AU DIRECT ENERGY BAND GAP: 1.3460 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 350.88 TCPU 349.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 350.96 TCPU 349.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 351.06 TCPU 349.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 351.06 TCPU 349.63 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999893 14.0000107 13.9999999 13.9999963 14.0002191 13.9999745 14.0000259 13.9997859 14.0000282 14.0000003 13.9999720 13.9999998 14.0002079 13.9997890 14.0000415 13.9999583 14.0002191 13.9999745 14.0000259 13.9997859 13.9999705 14.0000001 14.0000294 14.0000001 13.9999963 14.0000043 14.0000261 13.9999741 14.0000001 13.9999934 14.0000004 14.0000077 14.0000282 14.0000003 13.9999720 13.9999998 13.9999963 14.0000043 14.0000261 13.9999741 14.0000000 14.0000176 14.0000000 13.9999831 13.9999830 13.9999913 14.0000090 14.0000169 14.0002079 13.9997890 14.0000415 13.9999583 14.0000001 13.9999934 14.0000004 14.0000077 13.9999830 13.9999913 14.0000090 14.0000169 13.9999416 13.9999999 14.0000586 14.0000007 13.9993274 14.0006916 14.0000518 13.9999486 13.9999912 13.9998657 14.0000001 14.0001321 14.0000948 13.9999489 14.0000513 13.9999064 14.0000437 13.9999988 13.9999578 14.0000000 13.9999912 13.9998657 14.0000001 14.0001321 13.9998959 13.9999826 14.0000178 14.0001029 13.9999796 14.0000000 14.0000207 14.0000000 14.0000292 13.9999696 14.0000107 13.9999877 14.0000948 13.9999489 14.0000513 13.9999064 13.9999796 14.0000000 14.0000207 14.0000000 14.0000306 13.9999695 13.9999973 14.0000024 14.0000002 13.9999693 13.9999999 14.0000294 14.0000437 13.9999988 13.9999578 14.0000000 14.0000292 13.9999696 14.0000107 13.9999877 14.0000002 13.9999693 13.9999999 14.0000294 13.9999815 13.9999585 14.0000416 14.0000180 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 351.08 TCPU 349.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 507.02 TCPU 505.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 515.41 TCPU 513.77 NUMERICALLY INTEGRATED DENSITY 1792.0119055136 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 525.60 TCPU 523.94 CYC 2 ETOT(AU) -3.703299646440E+04 DETOT -2.55E-02 tst 1.16E-05 PX 8.61E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 525.90 TCPU 524.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 526.91 TCPU 525.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 526.91 TCPU 525.25 DIIS TEST: 0.44013E-01 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 1.467 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 527.21 TCPU 525.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 527.98 TCPU 526.32 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8196598E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0195757E-01 AU DIRECT ENERGY BAND GAP: 2.1771 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 527.98 TCPU 526.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 528.06 TCPU 526.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 528.15 TCPU 526.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 528.15 TCPU 526.49 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 14.0000485 13.9995540 13.9999927 14.0004504 14.0017224 14.0001321 13.9998510 13.9982648 14.0014376 13.9999904 13.9985499 13.9999983 14.0021895 13.9978362 13.9988877 14.0011173 14.0017224 14.0001321 13.9998510 13.9982648 14.0006420 13.9999940 13.9993485 13.9999956 14.0005017 13.9994921 13.9992919 14.0007096 14.0000142 13.9996696 13.9999995 14.0003350 14.0014376 13.9999904 13.9985499 13.9999983 14.0005017 13.9994921 13.9992919 14.0007096 14.0000020 13.9995708 14.0000010 14.0004331 14.0004281 14.0002756 13.9997208 13.9995737 14.0021895 13.9978362 13.9988877 14.0011173 14.0000142 13.9996696 13.9999995 14.0003350 14.0004281 14.0002756 13.9997208 13.9995737 14.0015448 14.0000059 13.9984606 14.0000052 13.9987845 14.0013149 13.9994997 14.0005045 13.9999742 14.0010151 13.9999994 13.9989821 14.0014140 14.0009734 13.9990180 13.9985819 14.0019197 14.0000112 13.9980789 13.9999991 13.9999742 14.0010151 13.9999994 13.9989821 14.0007534 14.0006401 13.9993489 13.9992262 14.0005948 13.9999984 13.9994008 13.9999982 13.9997530 14.0002595 13.9997873 14.0002110 14.0014140 14.0009734 13.9990180 13.9985819 14.0005948 13.9999984 13.9994008 13.9999982 13.9996174 14.0003793 14.0001789 13.9998191 13.9999975 14.0009037 13.9999986 13.9990897 14.0019197 14.0000112 13.9980789 13.9999991 13.9997530 14.0002595 13.9997873 14.0002110 13.9999975 14.0009037 13.9999986 13.9990897 14.0005093 14.0011162 13.9988792 13.9994826 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 528.18 TCPU 526.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 684.30 TCPU 682.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 693.05 TCPU 691.17 NUMERICALLY INTEGRATED DENSITY 1792.0119065885 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 703.27 TCPU 701.38 CYC 3 ETOT(AU) -3.703304428046E+04 DETOT -4.78E-02 tst 2.43E-04 PX 3.24E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 703.58 TCPU 701.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 704.61 TCPU 702.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 704.61 TCPU 702.72 DIIS TEST: 0.25168E-03 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 2.200 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 704.90 TCPU 703.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 705.70 TCPU 703.80 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8190623E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0190998E-01 AU DIRECT ENERGY BAND GAP: 2.1768 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 705.70 TCPU 703.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 705.78 TCPU 703.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 705.87 TCPU 703.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 705.87 TCPU 703.98 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999436 14.0010777 14.0000108 13.9989278 13.9984982 13.9994893 14.0005453 14.0015257 13.9974251 14.0000134 14.0025899 14.0000052 13.9973847 14.0025619 14.0020804 13.9979090 13.9984982 13.9994893 14.0005453 14.0015257 13.9982872 14.0000167 14.0017352 14.0000119 13.9988074 14.0011997 14.0014103 13.9985899 13.9999781 14.0006376 14.0000034 13.9993568 13.9974251 14.0000134 14.0025899 14.0000052 13.9988074 14.0011997 14.0014103 13.9985899 13.9999943 14.0006956 13.9999979 13.9992996 13.9990560 13.9992921 14.0007161 14.0009415 13.9973847 14.0025619 14.0020804 13.9979090 13.9999781 14.0006376 14.0000034 13.9993568 13.9990560 13.9992921 14.0007161 14.0009415 13.9969655 13.9999891 14.0030213 14.0000014 13.9997792 14.0001157 14.0007129 13.9992790 13.9999876 13.9978983 14.0000037 14.0020938 13.9979646 13.9980882 14.0019277 14.0020606 13.9972367 13.9999755 14.0027622 14.0000037 13.9999876 13.9978983 14.0000037 14.0020938 13.9981910 13.9985820 14.0014415 14.0018353 13.9986904 14.0000024 14.0013220 14.0000062 14.0002621 13.9997098 14.0002678 13.9997296 13.9979646 13.9980882 14.0019277 14.0020606 13.9986904 14.0000024 14.0013220 14.0000062 14.0006067 13.9993986 13.9996753 14.0003292 14.0000071 13.9981304 14.0000043 14.0018780 13.9972367 13.9999755 14.0027622 14.0000037 14.0002621 13.9997098 14.0002678 13.9997296 14.0000070 13.9981304 14.0000043 14.0018780 13.9984241 13.9978598 14.0021453 14.0015896 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 705.90 TCPU 704.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 861.24 TCPU 859.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 870.52 TCPU 868.41 NUMERICALLY INTEGRATED DENSITY 1792.0119124979 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 880.79 TCPU 878.67 CYC 4 ETOT(AU) -3.703304403619E+04 DETOT 2.44E-04 tst 2.03E-07 PX 2.35E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 881.10 TCPU 878.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 882.15 TCPU 880.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 882.15 TCPU 880.02 DIIS TEST: 0.73801E-03 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 2.934 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 882.43 TCPU 880.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 883.23 TCPU 881.11 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8188961E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0189417E-01 AU DIRECT ENERGY BAND GAP: 2.1768 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 883.24 TCPU 881.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 883.32 TCPU 881.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 883.41 TCPU 881.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 883.41 TCPU 881.28 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999691 13.9999836 14.0000001 14.0000394 13.9993964 14.0001706 13.9998260 14.0006186 14.0001344 14.0000047 13.9998670 13.9999980 13.9994171 14.0005836 13.9999471 14.0000509 13.9993964 14.0001706 13.9998260 14.0006186 14.0004383 13.9999946 13.9995519 13.9999983 14.0002730 13.9997317 13.9998560 14.0001409 13.9999963 13.9998340 13.9999989 14.0001696 14.0001344 14.0000047 13.9998670 13.9999980 14.0002730 13.9997317 13.9998560 14.0001409 14.0000011 14.0000705 13.9999989 13.9999301 14.0001265 14.0002122 13.9997867 13.9998729 13.9994171 14.0005836 13.9999471 14.0000509 13.9999963 13.9998340 13.9999989 14.0001696 14.0001265 14.0002122 13.9997867 13.9998729 14.0001797 14.0000024 13.9998214 14.0000033 14.0000910 13.9998771 14.0002029 13.9998044 14.0000041 13.9999310 13.9999984 14.0000709 13.9999020 14.0001193 13.9998817 14.0000970 13.9997117 14.0000013 14.0003013 13.9999990 14.0000041 13.9999310 13.9999984 14.0000709 14.0000717 14.0002692 13.9997289 13.9999306 14.0002618 14.0000006 13.9997352 13.9999969 14.0001430 13.9998612 14.0001407 13.9998586 13.9999020 14.0001193 13.9998817 14.0000970 14.0002618 14.0000006 13.9997352 13.9999969 14.0001448 13.9998559 13.9999781 14.0000186 13.9999995 14.0002620 13.9999986 13.9997359 13.9997117 14.0000013 14.0003013 13.9999990 14.0001430 13.9998612 14.0001407 13.9998586 13.9999995 14.0002620 13.9999986 13.9997359 14.0005219 14.0001236 13.9998794 13.9994697 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 883.44 TCPU 881.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1039.25 TCPU 1036.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1048.31 TCPU 1045.96 NUMERICALLY INTEGRATED DENSITY 1792.0119156092 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1058.60 TCPU 1056.22 CYC 5 ETOT(AU) -3.703304412696E+04 DETOT -9.08E-05 tst 9.70E-08 PX 1.40E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1058.91 TCPU 1056.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1060.00 TCPU 1057.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1060.00 TCPU 1057.62 DIIS TEST: 0.71628E-05 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 3.667 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1060.29 TCPU 1057.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1061.08 TCPU 1058.70 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8191361E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0192163E-01 AU DIRECT ENERGY BAND GAP: 2.1767 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 1061.08 TCPU 1058.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 1061.17 TCPU 1058.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 1061.26 TCPU 1058.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 1061.26 TCPU 1058.88 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 14.0000059 14.0001547 13.9999977 13.9998534 14.0003398 13.9998758 14.0001249 13.9996585 13.9999722 13.9999970 14.0000242 13.9999999 14.0001925 13.9998129 13.9999203 14.0000782 14.0003398 13.9998758 14.0001249 13.9996585 13.9997325 14.0000024 14.0002706 14.0000002 13.9998532 14.0001439 14.0000703 13.9999338 14.0000011 14.0000378 14.0000012 13.9999627 13.9999722 13.9999970 14.0000242 13.9999999 13.9998532 14.0001439 14.0000703 13.9999338 13.9999994 13.9999343 14.0000019 14.0000673 13.9999437 13.9998646 14.0001345 14.0000563 14.0001925 13.9998129 13.9999203 14.0000782 14.0000011 14.0000378 14.0000012 13.9999627 13.9999437 13.9998646 14.0001345 14.0000563 14.0000224 14.0000000 13.9999766 14.0000045 13.9994238 14.0005909 13.9997547 14.0002444 13.9999863 14.0000614 14.0000003 13.9999349 13.9999958 13.9999815 14.0000167 14.0000071 14.0002406 14.0000008 13.9997586 14.0000014 13.9999863 14.0000614 14.0000003 13.9999349 13.9999421 13.9998789 14.0001215 14.0000509 13.9998379 13.9999997 14.0001633 14.0000025 13.9998822 14.0001176 13.9998908 14.0001076 13.9999958 13.9999815 14.0000167 14.0000071 13.9998379 13.9999997 14.0001633 14.0000025 13.9998545 14.0001451 14.0000511 13.9999526 13.9999992 13.9998879 14.0000009 14.0001106 14.0002406 14.0000008 13.9997586 14.0000014 13.9998822 14.0001175 13.9998908 14.0001076 13.9999992 13.9998879 14.0000009 14.0001106 13.9997504 13.9999949 14.0000011 14.0002499 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1061.29 TCPU 1058.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1217.03 TCPU 1214.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1225.67 TCPU 1223.08 NUMERICALLY INTEGRATED DENSITY 1792.0119152895 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1235.89 TCPU 1233.28 CYC 6 ETOT(AU) -3.703304414089E+04 DETOT -1.39E-05 tst 1.83E-09 PX 2.25E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1236.21 TCPU 1233.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1237.26 TCPU 1234.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1237.26 TCPU 1234.65 DIIS TEST: 0.18351E-05 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 4.400 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1237.55 TCPU 1234.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1238.35 TCPU 1235.74 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193287E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194434E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 1238.35 TCPU 1235.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 1238.43 TCPU 1235.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 1238.52 TCPU 1235.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 1238.52 TCPU 1235.91 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999963 14.0001006 14.0000001 13.9999085 14.0001521 13.9999792 14.0000234 13.9998540 14.0000015 14.0000007 13.9999990 14.0000002 14.0000509 13.9999451 14.0000678 13.9999306 14.0001521 13.9999792 14.0000234 13.9998540 14.0000195 14.0000009 13.9999811 14.0000006 14.0000407 13.9999595 13.9999620 14.0000352 13.9999994 13.9999699 14.0000001 14.0000312 14.0000016 14.0000007 13.9999990 14.0000002 14.0000407 13.9999595 13.9999620 14.0000352 14.0000002 13.9999848 13.9999980 14.0000150 13.9999697 14.0000220 13.9999793 14.0000316 14.0000509 13.9999451 14.0000678 13.9999306 13.9999994 13.9999699 14.0000001 14.0000312 13.9999697 14.0000220 13.9999793 14.0000316 13.9999008 13.9999998 14.0000993 14.0000037 13.9994361 14.0005648 14.0000507 13.9999508 13.9999862 13.9999048 14.0000011 14.0000929 14.0000516 13.9999901 14.0000122 13.9999551 14.0000016 13.9999973 14.0000010 14.0000000 13.9999862 13.9999048 14.0000011 14.0000929 13.9999086 14.0000212 13.9999812 14.0000913 14.0000625 14.0000004 13.9999381 13.9999991 14.0000018 13.9999961 14.0000256 13.9999717 14.0000516 13.9999901 14.0000122 13.9999551 14.0000625 14.0000004 13.9999381 13.9999991 14.0000734 13.9999271 13.9999680 14.0000279 14.0000012 14.0000130 14.0000000 13.9999862 14.0000016 13.9999973 14.0000010 14.0000000 14.0000018 13.9999961 14.0000256 13.9999717 14.0000012 14.0000130 14.0000000 13.9999862 13.9999246 13.9999871 14.0000143 14.0000738 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1238.55 TCPU 1235.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1394.15 TCPU 1391.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1402.95 TCPU 1400.13 NUMERICALLY INTEGRATED DENSITY 1792.0119149570 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1413.21 TCPU 1410.37 CYC 7 ETOT(AU) -3.703304415341E+04 DETOT -1.25E-05 tst 6.80E-10 PX 1.37E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1413.51 TCPU 1410.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1414.65 TCPU 1411.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1414.65 TCPU 1411.81 DIIS TEST: 0.18141E-06 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 5.134 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1414.94 TCPU 1412.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1415.72 TCPU 1412.88 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193474E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194702E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 1415.72 TCPU 1412.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 1415.80 TCPU 1412.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 1415.90 TCPU 1413.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 1415.90 TCPU 1413.06 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999952 14.0000673 13.9999991 13.9999447 14.0000705 13.9999748 14.0000236 13.9999344 14.0000024 14.0000002 13.9999963 13.9999992 14.0000073 13.9999941 13.9999896 14.0000096 14.0000705 13.9999748 14.0000236 13.9999344 13.9999618 13.9999988 14.0000359 14.0000001 13.9999872 14.0000136 14.0000160 13.9999854 13.9999998 13.9999631 14.0000006 14.0000388 14.0000024 14.0000002 13.9999963 13.9999992 13.9999872 14.0000136 14.0000160 13.9999854 13.9999998 14.0000270 14.0000008 13.9999743 14.0000012 14.0000106 13.9999887 13.9999977 14.0000073 13.9999941 13.9999896 14.0000096 13.9999998 13.9999631 14.0000006 14.0000388 14.0000012 14.0000106 13.9999887 13.9999977 14.0000120 14.0000006 13.9999879 14.0000033 13.9995663 14.0004372 13.9999815 14.0000211 13.9999895 13.9999089 13.9999996 14.0000886 14.0000164 13.9999855 14.0000137 13.9999861 14.0000393 13.9999999 13.9999655 14.0000000 13.9999895 13.9999089 13.9999996 14.0000886 13.9999056 13.9999956 14.0000030 14.0000920 13.9999834 13.9999998 14.0000167 14.0000002 13.9999974 14.0000037 14.0000132 13.9999863 14.0000164 13.9999854 14.0000137 13.9999861 13.9999834 13.9999998 14.0000167 14.0000002 13.9999974 14.0000028 14.0000125 13.9999888 13.9999999 14.0000193 14.0000002 13.9999788 14.0000393 13.9999999 13.9999655 14.0000000 13.9999974 14.0000037 14.0000132 13.9999863 13.9999999 14.0000193 14.0000002 13.9999788 14.0000206 14.0000065 13.9999931 13.9999752 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1415.93 TCPU 1413.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1571.92 TCPU 1568.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1580.80 TCPU 1577.73 NUMERICALLY INTEGRATED DENSITY 1792.0119149372 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1591.01 TCPU 1587.92 CYC 8 ETOT(AU) -3.703304415457E+04 DETOT -1.16E-06 tst 6.34E-11 PX 2.75E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1591.33 TCPU 1588.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1592.44 TCPU 1589.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1592.44 TCPU 1589.36 DIIS TEST: 0.37229E-07 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 5.867 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1592.74 TCPU 1589.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1593.55 TCPU 1590.46 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193546E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194820E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 1593.55 TCPU 1590.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 1593.63 TCPU 1590.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 1593.72 TCPU 1590.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 1593.72 TCPU 1590.64 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999945 14.0001052 13.9999993 13.9999064 14.0000792 13.9999863 14.0000146 13.9999261 14.0000079 14.0000003 13.9999913 13.9999995 13.9999770 14.0000230 13.9999896 14.0000085 14.0000792 13.9999863 14.0000146 13.9999261 13.9999870 14.0000003 14.0000123 13.9999999 14.0000008 13.9999992 13.9999998 14.0000003 13.9999993 13.9999682 14.0000004 14.0000328 14.0000079 14.0000003 13.9999913 13.9999995 14.0000008 13.9999992 13.9999998 14.0000003 14.0000000 13.9999854 14.0000000 14.0000151 13.9999873 13.9999852 14.0000145 14.0000131 13.9999770 14.0000230 13.9999896 14.0000085 13.9999993 13.9999682 14.0000004 14.0000328 13.9999873 13.9999852 14.0000145 14.0000131 13.9999968 14.0000002 14.0000031 14.0000041 13.9995609 14.0004388 13.9999766 14.0000250 13.9999897 13.9999578 14.0000003 14.0000401 13.9999990 13.9999964 14.0000041 14.0000045 14.0000252 13.9999993 13.9999785 14.0000003 13.9999897 13.9999578 14.0000003 14.0000401 13.9999453 14.0000148 13.9999866 14.0000525 13.9999993 14.0000002 14.0000008 14.0000000 13.9999875 14.0000121 13.9999986 13.9999994 13.9999990 13.9999964 14.0000041 14.0000045 13.9999993 14.0000002 14.0000008 14.0000000 14.0000029 13.9999971 13.9999965 14.0000033 14.0000002 13.9999926 14.0000001 14.0000060 14.0000252 13.9999993 13.9999785 14.0000003 13.9999875 14.0000121 13.9999986 13.9999994 14.0000002 13.9999926 14.0000001 14.0000060 13.9999910 13.9999933 14.0000061 14.0000072 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1593.75 TCPU 1590.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1749.44 TCPU 1746.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1758.43 TCPU 1755.13 NUMERICALLY INTEGRATED DENSITY 1792.0119149400 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1768.61 TCPU 1765.29 CYC 9 ETOT(AU) -3.703304415484E+04 DETOT -2.70E-07 tst 1.42E-11 PX 1.33E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1768.92 TCPU 1765.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1770.07 TCPU 1766.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1770.07 TCPU 1766.76 DIIS TEST: 0.69304E-08 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 6.601 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1770.38 TCPU 1767.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1771.15 TCPU 1767.83 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193574E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194862E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 1771.15 TCPU 1767.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 1771.23 TCPU 1767.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 1771.32 TCPU 1768.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 1771.32 TCPU 1768.01 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999948 14.0000913 13.9999992 13.9999200 14.0000783 13.9999719 14.0000283 13.9999266 14.0000054 14.0000000 13.9999937 13.9999995 13.9999904 14.0000102 13.9999990 13.9999997 14.0000783 13.9999719 14.0000283 13.9999266 13.9999759 13.9999999 14.0000233 14.0000000 14.0000039 13.9999962 13.9999970 14.0000032 13.9999996 13.9999724 14.0000004 14.0000290 14.0000054 14.0000000 13.9999937 13.9999995 14.0000039 13.9999962 13.9999970 14.0000032 14.0000000 13.9999985 13.9999999 14.0000023 13.9999901 14.0000011 13.9999989 14.0000099 13.9999904 14.0000102 13.9999990 13.9999997 13.9999996 13.9999724 14.0000004 14.0000290 13.9999901 14.0000010 13.9999989 14.0000099 13.9999907 14.0000004 14.0000092 14.0000037 13.9995523 14.0004488 13.9999739 14.0000280 13.9999894 13.9999423 14.0000001 14.0000555 13.9999996 13.9999983 14.0000018 14.0000039 14.0000287 13.9999994 13.9999751 14.0000003 13.9999894 13.9999423 14.0000001 14.0000555 13.9999308 14.0000008 13.9999994 14.0000669 14.0000033 14.0000000 13.9999969 14.0000000 13.9999887 14.0000114 14.0000008 13.9999976 13.9999996 13.9999983 14.0000018 14.0000039 14.0000033 14.0000000 13.9999969 14.0000000 14.0000050 13.9999953 14.0000045 13.9999949 14.0000001 14.0000086 14.0000001 13.9999900 14.0000287 13.9999994 13.9999751 14.0000003 13.9999887 14.0000114 14.0000008 13.9999976 14.0000001 14.0000086 14.0000002 13.9999900 13.9999771 14.0000075 13.9999922 14.0000202 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1771.35 TCPU 1768.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1927.09 TCPU 1923.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1936.41 TCPU 1932.87 NUMERICALLY INTEGRATED DENSITY 1792.0119149474 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1946.61 TCPU 1943.06 CYC 10 ETOT(AU) -3.703304415476E+04 DETOT 8.15E-08 tst 2.08E-12 PX 6.89E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1946.92 TCPU 1943.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1948.07 TCPU 1944.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1948.07 TCPU 1944.52 DIIS TEST: 0.56863E-09 AT SCF CYCLE 10 - DIIS ACTIVE - HISTORY: 10 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 7.334 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1948.40 TCPU 1944.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1949.30 TCPU 1945.74 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193581E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194865E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 1949.30 TCPU 1945.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 1949.38 TCPU 1945.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 1949.48 TCPU 1945.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 1949.48 TCPU 1945.92 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999949 14.0000925 13.9999993 13.9999189 14.0000814 13.9999775 14.0000228 13.9999237 14.0000044 14.0000002 13.9999947 13.9999995 13.9999921 14.0000082 13.9999975 14.0000010 14.0000814 13.9999775 14.0000228 13.9999237 13.9999781 13.9999999 14.0000210 14.0000001 14.0000006 13.9999996 13.9999991 14.0000012 13.9999995 13.9999689 14.0000004 14.0000325 14.0000044 14.0000002 13.9999947 13.9999995 14.0000006 13.9999996 13.9999991 14.0000012 13.9999999 13.9999982 14.0000000 14.0000025 13.9999894 13.9999987 14.0000011 14.0000106 13.9999921 14.0000082 13.9999975 14.0000010 13.9999995 13.9999689 14.0000004 14.0000325 13.9999894 13.9999987 14.0000011 14.0000106 13.9999914 14.0000003 14.0000084 14.0000037 13.9995510 14.0004500 13.9999800 14.0000218 13.9999893 13.9999396 14.0000001 14.0000581 14.0000063 13.9999942 14.0000060 13.9999972 14.0000293 13.9999993 13.9999745 14.0000002 13.9999893 13.9999396 14.0000001 14.0000581 13.9999299 14.0000059 13.9999946 14.0000680 14.0000008 14.0000001 13.9999994 14.0000000 13.9999904 14.0000096 14.0000041 13.9999943 14.0000063 13.9999942 14.0000060 13.9999972 14.0000008 14.0000001 13.9999994 14.0000000 14.0000066 13.9999936 14.0000013 13.9999985 14.0000001 14.0000055 14.0000001 13.9999930 14.0000293 13.9999993 13.9999745 14.0000002 13.9999904 14.0000096 14.0000041 13.9999943 14.0000001 14.0000055 14.0000002 13.9999930 13.9999851 14.0000012 13.9999985 14.0000122 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1949.50 TCPU 1945.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2105.14 TCPU 2101.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2113.99 TCPU 2110.23 NUMERICALLY INTEGRATED DENSITY 1792.0119149499 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2124.24 TCPU 2120.46 CYC 11 ETOT(AU) -3.703304415466E+04 DETOT 9.96E-08 tst 6.08E-14 PX 1.16E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2124.54 TCPU 2120.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2125.76 TCPU 2121.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2125.76 TCPU 2121.98 DIIS TEST: 0.77494E-11 AT SCF CYCLE 11 - DIIS ACTIVE - HISTORY: 11 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 8.067 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2126.06 TCPU 2122.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2126.85 TCPU 2123.06 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193584E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194866E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 2126.85 TCPU 2123.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 2126.93 TCPU 2123.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 2127.02 TCPU 2123.24 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 2127.02 TCPU 2123.24 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999949 14.0000924 13.9999993 13.9999190 14.0000816 13.9999771 14.0000231 13.9999234 14.0000049 14.0000002 13.9999942 13.9999995 13.9999924 14.0000079 13.9999979 14.0000007 14.0000816 13.9999771 14.0000231 13.9999234 13.9999784 13.9999998 14.0000206 14.0000000 14.0000014 13.9999988 13.9999997 14.0000005 13.9999995 13.9999692 14.0000004 14.0000321 14.0000049 14.0000002 13.9999942 13.9999995 14.0000014 13.9999988 13.9999997 14.0000005 14.0000000 13.9999983 14.0000000 14.0000024 13.9999900 13.9999982 14.0000017 14.0000101 13.9999924 14.0000079 13.9999979 14.0000007 13.9999995 13.9999692 14.0000004 14.0000321 13.9999900 13.9999982 14.0000017 14.0000101 13.9999917 14.0000004 14.0000083 14.0000038 13.9995513 14.0004499 13.9999795 14.0000225 13.9999894 13.9999398 14.0000001 14.0000579 14.0000051 13.9999950 14.0000052 13.9999984 14.0000287 13.9999994 13.9999752 14.0000002 13.9999894 13.9999398 14.0000001 14.0000579 13.9999297 14.0000054 13.9999949 14.0000681 14.0000010 14.0000000 13.9999990 14.0000000 13.9999900 14.0000100 14.0000033 13.9999951 14.0000051 13.9999950 14.0000052 13.9999984 14.0000010 14.0000000 13.9999990 13.9999999 14.0000061 13.9999941 14.0000012 13.9999984 14.0000002 14.0000052 14.0000001 13.9999933 14.0000287 13.9999994 13.9999752 14.0000002 13.9999900 14.0000100 14.0000033 13.9999951 14.0000002 14.0000053 14.0000001 13.9999933 13.9999857 14.0000017 13.9999981 14.0000118 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2127.05 TCPU 2123.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2282.62 TCPU 2278.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2291.46 TCPU 2287.45 NUMERICALLY INTEGRATED DENSITY 1792.0119149505 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2301.70 TCPU 2297.67 CYC 12 ETOT(AU) -3.703304415461E+04 DETOT 4.80E-08 tst 6.62E-14 PX 1.25E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2302.02 TCPU 2297.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2303.24 TCPU 2299.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2303.24 TCPU 2299.21 DIIS TEST: 0.28207E-11 AT SCF CYCLE 12 - DIIS ACTIVE - HISTORY: 12 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 8.801 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2303.53 TCPU 2299.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2304.32 TCPU 2300.29 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193585E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194866E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 2304.32 TCPU 2300.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 2304.40 TCPU 2300.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 2304.50 TCPU 2300.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 2304.50 TCPU 2300.47 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999949 14.0000924 13.9999993 13.9999190 14.0000815 13.9999772 14.0000231 13.9999237 14.0000049 14.0000002 13.9999942 13.9999995 13.9999922 14.0000081 13.9999976 14.0000009 14.0000815 13.9999772 14.0000231 13.9999237 13.9999784 14.0000000 14.0000209 14.0000001 14.0000012 13.9999991 13.9999994 14.0000009 13.9999995 13.9999693 14.0000004 14.0000320 14.0000049 14.0000002 13.9999942 13.9999995 14.0000012 13.9999991 13.9999994 14.0000009 13.9999999 13.9999982 14.0000000 14.0000025 13.9999896 13.9999984 14.0000013 14.0000103 13.9999922 14.0000081 13.9999976 14.0000009 13.9999995 13.9999693 14.0000004 14.0000320 13.9999896 13.9999984 14.0000013 14.0000103 13.9999915 14.0000003 14.0000082 14.0000036 13.9995512 14.0004497 13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000578 14.0000053 13.9999947 14.0000055 13.9999982 14.0000288 13.9999993 13.9999749 14.0000001 13.9999893 13.9999399 14.0000001 14.0000578 13.9999301 14.0000053 13.9999953 14.0000679 14.0000011 14.0000001 13.9999992 14.0000001 13.9999902 14.0000098 14.0000035 13.9999949 14.0000053 13.9999947 14.0000055 13.9999982 14.0000011 14.0000001 13.9999992 14.0000001 14.0000063 13.9999939 14.0000016 13.9999982 14.0000001 14.0000053 14.0000002 13.9999932 14.0000288 13.9999993 13.9999749 14.0000001 13.9999902 14.0000098 14.0000035 13.9999949 14.0000001 14.0000053 14.0000002 13.9999932 13.9999852 14.0000015 13.9999981 14.0000120 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2304.53 TCPU 2300.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2460.13 TCPU 2455.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2468.69 TCPU 2464.45 NUMERICALLY INTEGRATED DENSITY 1792.0119149506 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2478.88 TCPU 2474.61 CYC 13 ETOT(AU) -3.703304415460E+04 DETOT 9.27E-09 tst 3.07E-15 PX 2.80E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2479.19 TCPU 2474.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2480.41 TCPU 2476.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2480.41 TCPU 2476.14 DIIS TEST: 0.73309E-12 AT SCF CYCLE 13 - DIIS ACTIVE - HISTORY: 13 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 9.534 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2480.70 TCPU 2476.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2481.50 TCPU 2477.23 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193586E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194866E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 2481.50 TCPU 2477.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 2481.58 TCPU 2477.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 2481.67 TCPU 2477.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 2481.67 TCPU 2477.40 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999949 14.0000924 13.9999993 13.9999189 14.0000814 13.9999771 14.0000230 13.9999236 14.0000049 14.0000002 13.9999943 13.9999995 13.9999922 14.0000081 13.9999977 14.0000009 14.0000814 13.9999771 14.0000230 13.9999236 13.9999782 13.9999999 14.0000208 14.0000000 14.0000011 13.9999991 13.9999993 14.0000009 13.9999995 13.9999693 14.0000004 14.0000321 14.0000049 14.0000002 13.9999943 13.9999995 14.0000011 13.9999991 13.9999993 14.0000009 14.0000000 13.9999982 14.0000000 14.0000025 13.9999897 13.9999985 14.0000014 14.0000103 13.9999922 14.0000081 13.9999977 14.0000009 13.9999995 13.9999693 14.0000004 14.0000321 13.9999897 13.9999985 14.0000014 14.0000103 13.9999916 14.0000004 14.0000084 14.0000038 13.9995513 14.0004499 13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000578 14.0000054 13.9999947 14.0000055 13.9999981 14.0000289 13.9999994 13.9999750 14.0000002 13.9999894 13.9999399 14.0000001 14.0000578 13.9999300 14.0000053 13.9999950 14.0000678 14.0000010 14.0000001 13.9999991 14.0000000 13.9999902 14.0000098 14.0000035 13.9999949 14.0000054 13.9999947 14.0000055 13.9999981 14.0000010 14.0000001 13.9999991 14.0000000 14.0000063 13.9999939 14.0000014 13.9999982 14.0000002 14.0000054 14.0000001 13.9999932 14.0000289 13.9999994 13.9999750 14.0000002 13.9999902 14.0000098 14.0000035 13.9999949 14.0000002 14.0000054 14.0000001 13.9999932 13.9999853 14.0000016 13.9999982 14.0000122 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2481.70 TCPU 2477.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2637.59 TCPU 2633.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2646.14 TCPU 2641.65 NUMERICALLY INTEGRATED DENSITY 1792.0119149506 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2656.33 TCPU 2651.82 CYC 14 ETOT(AU) -3.703304415461E+04 DETOT -8.51E-10 tst 1.70E-16 PX 4.48E-08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2656.63 TCPU 2652.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2657.91 TCPU 2653.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2657.91 TCPU 2653.41 DIIS TEST: 0.26360E-12 AT SCF CYCLE 14 - DIIS ACTIVE - HISTORY: 14 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2658.21 TCPU 2653.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2659.02 TCPU 2654.52 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193586E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194867E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 2659.02 TCPU 2654.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 2659.11 TCPU 2654.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 2659.20 TCPU 2654.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 2659.20 TCPU 2654.69 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999949 14.0000924 13.9999993 13.9999189 14.0000815 13.9999772 14.0000231 13.9999236 14.0000048 14.0000002 13.9999943 13.9999995 13.9999922 14.0000081 13.9999977 14.0000009 14.0000815 13.9999772 14.0000231 13.9999236 13.9999783 13.9999999 14.0000208 14.0000000 14.0000012 13.9999991 13.9999994 14.0000008 13.9999995 13.9999692 14.0000004 14.0000321 14.0000048 14.0000002 13.9999943 13.9999995 14.0000012 13.9999991 13.9999994 14.0000009 14.0000000 13.9999982 14.0000000 14.0000025 13.9999897 13.9999984 14.0000014 14.0000103 13.9999922 14.0000081 13.9999977 14.0000009 13.9999995 13.9999692 14.0000004 14.0000321 13.9999897 13.9999984 14.0000014 14.0000103 13.9999916 14.0000003 14.0000083 14.0000037 13.9995512 14.0004498 13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000579 14.0000054 13.9999947 14.0000055 13.9999981 14.0000289 13.9999993 13.9999749 14.0000002 13.9999893 13.9999399 14.0000001 14.0000579 13.9999300 14.0000055 13.9999950 14.0000679 14.0000010 14.0000001 13.9999992 14.0000000 13.9999902 14.0000099 14.0000035 13.9999949 14.0000054 13.9999947 14.0000055 13.9999981 14.0000010 14.0000001 13.9999991 14.0000000 14.0000063 13.9999939 14.0000014 13.9999983 14.0000001 14.0000054 14.0000001 13.9999932 14.0000289 13.9999993 13.9999749 14.0000002 13.9999902 14.0000099 14.0000035 13.9999949 14.0000001 14.0000054 14.0000001 13.9999932 13.9999853 14.0000016 13.9999981 14.0000121 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2659.23 TCPU 2654.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2814.88 TCPU 2810.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2823.66 TCPU 2818.93 NUMERICALLY INTEGRATED DENSITY 1792.0119149506 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2833.86 TCPU 2829.11 CYC 15 ETOT(AU) -3.703304415461E+04 DETOT -1.75E-09 tst 8.79E-17 PX 4.40E-08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2834.18 TCPU 2829.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2835.45 TCPU 2830.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2835.45 TCPU 2830.70 DIIS TEST: 0.94917E-14 AT SCF CYCLE 15 - DIIS ACTIVE - HISTORY: 15 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 11.001 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2835.74 TCPU 2831.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2836.55 TCPU 2831.80 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193586E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194867E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 2836.55 TCPU 2831.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 2836.63 TCPU 2831.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 2836.73 TCPU 2831.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 2836.73 TCPU 2831.98 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999949 14.0000924 13.9999993 13.9999189 14.0000815 13.9999772 14.0000231 13.9999236 14.0000048 14.0000002 13.9999943 13.9999995 13.9999922 14.0000081 13.9999977 14.0000009 14.0000815 13.9999772 14.0000231 13.9999236 13.9999783 13.9999999 14.0000208 14.0000000 14.0000012 13.9999991 13.9999994 14.0000008 13.9999995 13.9999693 14.0000004 14.0000321 14.0000049 14.0000002 13.9999943 13.9999995 14.0000012 13.9999991 13.9999994 14.0000009 14.0000000 13.9999982 14.0000000 14.0000025 13.9999897 13.9999984 14.0000014 14.0000103 13.9999922 14.0000081 13.9999977 14.0000009 13.9999995 13.9999693 14.0000004 14.0000321 13.9999897 13.9999984 14.0000014 14.0000103 13.9999916 14.0000003 14.0000083 14.0000037 13.9995512 14.0004498 13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000579 14.0000054 13.9999947 14.0000054 13.9999981 14.0000289 13.9999993 13.9999749 14.0000002 13.9999893 13.9999399 14.0000001 14.0000579 13.9999300 14.0000054 13.9999950 14.0000679 14.0000010 14.0000001 13.9999991 14.0000000 13.9999902 14.0000098 14.0000035 13.9999949 14.0000054 13.9999947 14.0000054 13.9999981 14.0000010 14.0000001 13.9999991 14.0000000 14.0000063 13.9999939 14.0000014 13.9999983 14.0000001 14.0000054 14.0000001 13.9999932 14.0000289 13.9999993 13.9999749 14.0000002 13.9999902 14.0000098 14.0000035 13.9999949 14.0000001 14.0000054 14.0000001 13.9999932 13.9999853 14.0000016 13.9999981 14.0000121 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2836.75 TCPU 2832.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2992.35 TCPU 2987.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3001.17 TCPU 2996.22 NUMERICALLY INTEGRATED DENSITY 1792.0119149506 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3011.37 TCPU 3006.40 CYC 16 ETOT(AU) -3.703304415461E+04 DETOT -1.07E-09 tst 3.62E-17 PX 2.89E-08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3011.69 TCPU 3006.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3012.93 TCPU 3007.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 3012.93 TCPU 3007.96 DIIS TEST: 0.25562E-15 AT SCF CYCLE 16 - DIIS ACTIVE - HISTORY: 14 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3013.22 TCPU 3008.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3014.02 TCPU 3009.05 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193586E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194867E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 3014.02 TCPU 3009.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 3014.10 TCPU 3009.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 3014.19 TCPU 3009.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 3014.20 TCPU 3009.22 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999949 14.0000924 13.9999993 13.9999189 14.0000815 13.9999772 14.0000231 13.9999236 14.0000049 14.0000002 13.9999943 13.9999995 13.9999922 14.0000081 13.9999977 14.0000009 14.0000815 13.9999772 14.0000231 13.9999236 13.9999783 13.9999999 14.0000208 14.0000000 14.0000012 13.9999991 13.9999994 14.0000009 13.9999995 13.9999693 14.0000004 14.0000321 14.0000049 14.0000002 13.9999943 13.9999995 14.0000012 13.9999991 13.9999994 14.0000009 14.0000000 13.9999982 14.0000000 14.0000025 13.9999897 13.9999984 14.0000014 14.0000103 13.9999922 14.0000081 13.9999977 14.0000009 13.9999995 13.9999693 14.0000004 14.0000321 13.9999897 13.9999984 14.0000014 14.0000103 13.9999916 14.0000003 14.0000083 14.0000037 13.9995512 14.0004498 13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000579 14.0000054 13.9999947 14.0000055 13.9999981 14.0000289 13.9999993 13.9999749 14.0000002 13.9999893 13.9999399 14.0000001 14.0000579 13.9999300 14.0000054 13.9999950 14.0000679 14.0000010 14.0000001 13.9999991 14.0000000 13.9999902 14.0000098 14.0000035 13.9999949 14.0000054 13.9999947 14.0000055 13.9999981 14.0000010 14.0000001 13.9999991 14.0000000 14.0000063 13.9999939 14.0000014 13.9999983 14.0000001 14.0000054 14.0000001 13.9999932 14.0000289 13.9999993 13.9999749 14.0000002 13.9999902 14.0000098 14.0000035 13.9999949 14.0000001 14.0000054 14.0000001 13.9999932 13.9999853 14.0000016 13.9999981 14.0000121 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3014.22 TCPU 3009.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3169.87 TCPU 3164.69 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3178.47 TCPU 3173.28 NUMERICALLY INTEGRATED DENSITY 1792.0119149506 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3188.67 TCPU 3183.46 CYC 17 ETOT(AU) -3.703304415461E+04 DETOT -1.67E-10 tst 4.57E-19 PX 3.42E-09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3188.99 TCPU 3183.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3190.23 TCPU 3185.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 3190.23 TCPU 3185.02 DIIS TEST: 0.18109E-15 AT SCF CYCLE 17 - DIIS ACTIVE - HISTORY: 14 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3190.52 TCPU 3185.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3191.32 TCPU 3186.11 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193586E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194867E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 3191.32 TCPU 3186.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 3191.40 TCPU 3186.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 3191.50 TCPU 3186.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 3191.50 TCPU 3186.29 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999949 14.0000924 13.9999993 13.9999189 14.0000815 13.9999772 14.0000231 13.9999236 14.0000048 14.0000002 13.9999943 13.9999995 13.9999922 14.0000081 13.9999977 14.0000009 14.0000815 13.9999772 14.0000231 13.9999236 13.9999783 13.9999999 14.0000208 14.0000000 14.0000012 13.9999991 13.9999994 14.0000009 13.9999995 13.9999693 14.0000004 14.0000321 14.0000049 14.0000002 13.9999943 13.9999995 14.0000012 13.9999991 13.9999994 14.0000009 14.0000000 13.9999982 14.0000000 14.0000025 13.9999897 13.9999984 14.0000014 14.0000103 13.9999922 14.0000081 13.9999977 14.0000009 13.9999995 13.9999693 14.0000004 14.0000321 13.9999897 13.9999984 14.0000014 14.0000103 13.9999916 14.0000003 14.0000083 14.0000037 13.9995512 14.0004498 13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000579 14.0000054 13.9999947 14.0000055 13.9999981 14.0000289 13.9999993 13.9999749 14.0000002 13.9999893 13.9999399 14.0000001 14.0000579 13.9999300 14.0000054 13.9999950 14.0000679 14.0000010 14.0000001 13.9999991 14.0000000 13.9999902 14.0000098 14.0000035 13.9999949 14.0000054 13.9999947 14.0000055 13.9999981 14.0000010 14.0000001 13.9999991 14.0000000 14.0000063 13.9999939 14.0000014 13.9999983 14.0000001 14.0000054 14.0000001 13.9999932 14.0000289 13.9999993 13.9999749 14.0000002 13.9999902 14.0000098 14.0000035 13.9999949 14.0000001 14.0000054 14.0000001 13.9999932 13.9999853 14.0000016 13.9999981 14.0000121 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3191.52 TCPU 3186.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3347.06 TCPU 3341.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3356.00 TCPU 3350.58 NUMERICALLY INTEGRATED DENSITY 1792.0119149506 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3366.18 TCPU 3360.74 CYC 18 ETOT(AU) -3.703304415461E+04 DETOT 1.46E-11 tst 6.42E-20 PX 7.82E-10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3366.50 TCPU 3361.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3367.77 TCPU 3362.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 3367.77 TCPU 3362.32 DIIS TEST: 0.59483E-16 AT SCF CYCLE 18 - DIIS ACTIVE - HISTORY: 14 CYCLES MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3368.06 TCPU 3362.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3368.85 TCPU 3363.40 INSULATING STATE TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193586E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194867E-01 AU DIRECT ENERGY BAND GAP: 2.1766 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 3368.85 TCPU 3363.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 3368.93 TCPU 3363.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 3369.03 TCPU 3363.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 3369.03 TCPU 3363.58 CHARGE NORMALIZATION FACTOR 1.00000000 TOTAL ATOMIC CHARGES: 13.9999949 14.0000924 13.9999993 13.9999189 14.0000815 13.9999772 14.0000231 13.9999236 14.0000048 14.0000002 13.9999943 13.9999995 13.9999922 14.0000081 13.9999977 14.0000009 14.0000815 13.9999772 14.0000231 13.9999236 13.9999783 13.9999999 14.0000208 14.0000000 14.0000012 13.9999991 13.9999994 14.0000009 13.9999995 13.9999693 14.0000004 14.0000321 14.0000049 14.0000002 13.9999943 13.9999995 14.0000012 13.9999991 13.9999994 14.0000009 14.0000000 13.9999982 14.0000000 14.0000025 13.9999897 13.9999984 14.0000014 14.0000103 13.9999922 14.0000081 13.9999977 14.0000009 13.9999995 13.9999693 14.0000004 14.0000321 13.9999897 13.9999984 14.0000014 14.0000103 13.9999916 14.0000003 14.0000083 14.0000037 13.9995512 14.0004498 13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000579 14.0000054 13.9999947 14.0000055 13.9999981 14.0000289 13.9999993 13.9999749 14.0000002 13.9999893 13.9999399 14.0000001 14.0000579 13.9999300 14.0000054 13.9999950 14.0000679 14.0000010 14.0000001 13.9999991 14.0000000 13.9999902 14.0000098 14.0000035 13.9999949 14.0000054 13.9999947 14.0000055 13.9999981 14.0000010 14.0000001 13.9999991 14.0000000 14.0000063 13.9999939 14.0000014 13.9999983 14.0000001 14.0000054 14.0000001 13.9999932 14.0000289 13.9999993 13.9999749 14.0000002 13.9999902 14.0000098 14.0000035 13.9999949 14.0000001 14.0000054 14.0000001 13.9999932 13.9999853 14.0000016 13.9999981 14.0000121 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3369.05 TCPU 3363.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3524.78 TCPU 3519.13 +++ ENERGIES IN A.U. +++ ::: EXT EL-POLE -4.3408743253600E+04 ::: EXT EL-SPHEROPOLE 3.8407417522904E+02 ::: BIELET ZONE E-E 5.3508567374750E+04 ::: TOTAL E-E 1.0483898296379E+04 ::: TOTAL E-N + N-E -7.5846187250147E+04 ::: TOTAL N-N -6.5622547764565E+03 ::: KINETIC ENERGY 3.6906013051790E+04 ::: PSEUDO TOTAL ENERGY -3.5018530678434E+04 ::: VIRIAL COEFFICIENT 1.0262425352385E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3533.94 TCPU 3528.28 NUMERICALLY INTEGRATED DENSITY 1792.0119149506 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3544.23 TCPU 3538.56 CYC 19 ETOT(AU) -3.703304415461E+04 DETOT -9.46E-11 tst 2.63E-20 PX 7.82E-10 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -3.7033044154608E+04 CYCLES 19 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR TOTAL ENERGY(DFT)(AU)( 19) -3.7033044154608E+04 DE-9.5E-11 tester 2.6E-20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 3544.29 TCPU 3538.62 ******************************************************************************* * FORCE CALCULATION * ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 3577.11 TCPU 3571.39 INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 68539968 INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 10419200 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 4221.16 TCPU 4214.60 CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL) ATOM X Y Z 1 14 3.229012203716E-05 -2.052726358571E-03 -2.052726367395E-03 2 14 -3.536965365769E-05 5.687980102276E-05 5.687994656038E-05 3 14 -4.763729233304E-08 6.649418432488E-06 6.649505512796E-06 4 14 3.487986944846E-05 5.636268966376E-05 5.636267359545E-05 5 14 4.749970269424E-05 -8.874802378589E-05 4.404540143883E-05 6 14 -8.838085907431E-07 4.822860741729E-06 1.397488787663E-06 7 14 9.054700787839E-07 1.335794439103E-06 4.757090227514E-06 8 14 -4.773169963207E-05 4.462308351338E-05 -8.860447730985E-05 9 14 5.337100882886E-06 -2.429017784666E-05 1.243182485483E-06 10 14 -7.647168461661E-08 5.716433127793E-06 5.638413661413E-06 11 14 -5.405569816652E-06 1.242098189858E-06 -2.431611153120E-05 12 14 -2.342514560105E-08 5.700480835369E-06 5.685945978828E-06 13 14 1.284066012175E-05 -5.353865696317E-05 9.350277328378E-06 14 14 -1.213687605783E-05 9.101437889514E-06 -5.361858616315E-05 15 14 1.941074018741E-06 2.838382215598E-06 3.732585729499E-06 16 14 -1.930013098672E-06 3.763010253621E-06 2.865940437219E-06 17 14 4.749960213127E-05 4.404509816736E-05 -8.874820371152E-05 18 14 -8.837546893181E-07 1.397441468903E-06 4.822900024529E-06 19 14 9.055413759257E-07 4.757056018767E-06 1.335723083612E-06 20 14 -4.773172147943E-05 -8.860437072356E-05 4.462306800312E-05 21 14 3.308527075127E-06 -2.083770106895E-06 -2.083846347076E-06 22 14 -4.308146253629E-08 9.136723163744E-07 9.136215606970E-07 23 14 -3.264953966339E-06 -2.121181695708E-06 -2.121144493217E-06 24 14 -7.423135145457E-08 3.325115015301E-06 3.325442940239E-06 25 14 6.846998180321E-06 -1.195831784102E-06 -2.040035226976E-06 26 14 -6.916766859905E-06 -1.974848091335E-06 -1.192804351652E-06 27 14 2.445516236182E-07 1.694514104256E-06 1.345270164543E-06 28 14 -2.268273558426E-07 1.398991682888E-06 1.636087273479E-06 29 14 9.488302188387E-08 -3.323101091635E-06 -3.224894882581E-06 30 14 -1.247679841665E-07 3.648445060234E-07 3.430969141904E-06 31 14 7.350022174224E-09 1.492823409721E-06 1.360468811745E-06 32 14 6.103345551178E-08 3.451556715661E-06 5.920838246631E-07 33 14 5.337030706556E-06 1.243042002441E-06 -2.429009799698E-05 34 14 -7.651236239026E-08 5.638447955536E-06 5.716575859384E-06 35 14 -5.405729099350E-06 -2.431633843636E-05 1.241996206547E-06 36 14 -2.356001360670E-08 5.685848953441E-06 5.700499844830E-06 37 14 6.847069330185E-06 -2.040004666096E-06 -1.195757805383E-06 38 14 -6.916691621117E-06 -1.192763185387E-06 -1.974815741740E-06 39 14 2.446529512867E-07 1.345132761732E-06 1.694445863842E-06 40 14 -2.262923667340E-07 1.636298160843E-06 1.399174634459E-06 41 14 -1.674296334908E-08 -4.119603661201E-06 -4.119542685976E-06 42 14 -3.309888272351E-07 1.539141109841E-06 1.538972807025E-06 43 14 -1.548399386486E-08 1.140634784735E-06 1.140546568412E-06 44 14 2.980906363970E-07 1.453532595286E-06 1.453683646124E-06 45 14 5.639219381459E-06 -3.152922471550E-06 5.378539613687E-08 46 14 8.682261087856E-08 1.344204495601E-06 1.701857591047E-06 47 14 -1.933649090846E-07 1.697452905791E-06 1.237258862918E-06 48 14 -5.710345990728E-06 6.365790783391E-09 -3.097493329385E-06 49 14 1.284081251741E-05 9.350443428468E-06 -5.353864053288E-05 50 14 -1.213690428947E-05 -5.361873935006E-05 9.101257475275E-06 51 14 1.941178839893E-06 3.732690310621E-06 2.838311319975E-06 52 14 -1.929995302907E-06 2.866013697728E-06 3.763131866341E-06 53 14 9.463103156637E-08 -3.224895927634E-06 -3.323242204145E-06 54 14 -1.244216680796E-07 3.430868074084E-06 3.647253005168E-07 55 14 7.348091385362E-09 1.360426663100E-06 1.492624695704E-06 56 14 6.101999061592E-08 5.921174142942E-07 3.451688561973E-06 57 14 5.639426812198E-06 5.386843837663E-08 -3.152860166722E-06 58 14 8.657143961421E-08 1.701673855409E-06 1.343473811838E-06 59 14 -1.933506166285E-07 1.237122374431E-06 1.697776245368E-06 60 14 -5.710438757744E-06 -3.097691573473E-06 6.262290463965E-09 61 14 5.935374336269E-06 -1.897946112273E-06 -1.897843492249E-06 62 14 3.447459048789E-08 3.504912492791E-06 3.505059301023E-06 63 14 -5.979333096651E-06 -1.920577942460E-06 -1.920589392412E-06 64 14 1.321145024491E-07 6.442056372791E-07 6.438619983840E-07 65 14 6.381917790444E-04 8.246202531415E-04 8.246202303364E-04 66 14 -6.669800591439E-04 8.456712727785E-04 8.456712459244E-04 67 14 1.399333534347E-05 5.684806205801E-06 5.684790385698E-06 68 14 -1.375814400650E-05 5.407400927970E-06 5.407416517417E-06 69 14 -2.387799634879E-06 1.842256619542E-04 1.808421279816E-04 70 14 -1.271840558870E-06 -8.791578223560E-06 -6.497648494131E-06 71 14 1.052487672015E-08 -4.001268032131E-07 -5.109527520530E-07 72 14 1.345878145431E-06 -6.613304084857E-06 -8.891940910249E-06 73 14 9.364254310406E-06 3.644317049178E-05 1.004227478649E-05 74 14 1.259937696409E-06 -3.437844030979E-06 -1.652964416093E-06 75 14 -1.159430281316E-06 -1.666315264828E-06 -3.521031818443E-06 76 14 -9.054232163107E-06 9.856963604449E-06 3.665128666852E-05 77 14 -4.520999615426E-06 2.253633227012E-05 -3.830506180330E-06 78 14 4.611904808050E-08 -7.637841682839E-06 -7.493841140127E-06 79 14 4.401364118722E-06 -3.595548193180E-06 2.266333020817E-05 80 14 -3.280225291391E-08 -7.184087392531E-06 -7.047982047557E-06 81 14 -2.387725483471E-06 1.808419681483E-04 1.842255709382E-04 82 14 -1.271858407620E-06 -6.497776349475E-06 -8.791673632824E-06 83 14 1.054483533824E-08 -5.109774373901E-07 -4.000555396755E-07 84 14 1.345860892565E-06 -8.891887548823E-06 -6.613321717308E-06 85 14 -1.037531299249E-05 4.452984025682E-07 4.452156337764E-07 86 14 3.020482481615E-07 -1.091264120959E-06 -1.091305637006E-06 87 14 -3.149815964174E-07 -1.049182529439E-06 -1.049223171345E-06 88 14 1.059894885073E-05 2.831380500395E-07 2.832573650355E-07 89 14 -3.506811958515E-06 1.269878334764E-06 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2.644418989842E-07 -6.847039396018E-07 -1.940942245015E-06 121 14 5.014928761149E-08 7.206277714555E-07 7.504785437685E-07 122 14 3.149844557682E-07 -2.521222586704E-06 -7.171442691079E-07 123 14 1.131047167036E-08 -1.642909308902E-06 -1.673629820786E-06 124 14 -2.628772103330E-07 -9.672489559749E-07 -2.444380772348E-06 125 14 -8.901368436953E-06 1.834009792923E-06 1.834026400971E-06 126 14 3.642874488174E-07 -2.194809204656E-06 -2.194716331391E-06 127 14 -4.356347187429E-07 -2.167378222229E-06 -2.167296307309E-06 128 14 9.016400962958E-06 1.868000552796E-06 1.867959332102E-06 RESULTANT FORCE 3.818593119660E-13 2.994033799640E-12 -1.394262513061E-12 SYMMETRY ALLOWED FORCES (ANALYTICAL) (DIRECTION, FORCE) 1 3.2416999E-05 2 -2.0607921E-03 3 -2.0607921E-03 4 -3.5254472E-05 5 4.0877856E-05 6 4.0878002E-05 7 -7.2365760E-08 8 -9.2273229E-06 9 -9.2272344E-06 10 3.4995114E-05 11 4.0611886E-05 12 4.0611872E-05 13 4.7949509E-05 14 -1.0475867E-04 15 2.8573477E-05 16 -2.4045959E-07 17 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-3.1855280E-06 288 -1.9400788E-06 289 9.4953843E-06 290 8.8883672E-06 291 3.5720272E-05 292 1.5684554E-06 293 -2.7087829E-06 294 -3.6485934E-06 295 -8.3899438E-07 296 -4.7004414E-06 297 -1.9704975E-06 298 -8.9032921E-06 299 3.6017781E-05 300 9.6875637E-06 301 -3.5777649E-06 302 3.1869828E-06 303 1.2953100E-06 304 -9.8480306E-08 305 -1.2784984E-06 306 -1.3818346E-06 307 3.4581279E-06 308 1.2694764E-06 309 3.1597506E-06 310 5.6881235E-08 311 -2.0608821E-06 312 -2.1016312E-06 313 -4.8528716E-06 314 1.9587909E-06 315 1.9564427E-06 316 4.6000292E-06 317 2.0200363E-06 318 2.0178224E-06 319 2.6961195E-07 320 -1.2290556E-06 321 -1.2314413E-06 322 -2.3173325E-07 323 -1.2759327E-06 324 -1.2783998E-06 325 4.8179888E-08 326 8.6337539E-07 327 8.3025253E-07 328 3.2300178E-07 329 -5.9759280E-07 330 -2.4554865E-06 331 2.9166028E-08 332 -1.6159341E-06 333 -1.6919246E-06 334 -2.5198103E-07 335 -2.5086798E-06 336 -1.0985178E-06 337 -4.6660480E-06 338 -4.1022290E-06 339 2.3105189E-05 340 -2.6092572E-07 341 -8.1773587E-06 342 -6.5328485E-06 343 4.2393523E-06 344 2.2511655E-05 345 -2.8226707E-06 346 -3.5997348E-08 347 -6.6091308E-06 348 -6.7837022E-06 349 -9.7116806E-06 350 4.2199192E-06 351 1.8690029E-06 352 8.7689304E-06 353 2.3742393E-06 354 4.4087458E-06 355 -3.1227422E-07 356 -1.1681284E-06 357 3.4633384E-07 358 2.3078586E-07 359 -4.7930214E-08 360 -1.2707693E-06 361 3.2598126E-08 362 1.4480150E-06 363 1.4363329E-06 364 3.2369575E-07 365 -1.8295748E-06 366 7.3320614E-08 367 5.0343793E-08 368 -1.2026382E-06 369 -9.6102331E-07 370 -2.4489285E-07 371 -7.1751368E-07 372 -2.0387341E-06 373 -1.0291026E-05 374 2.3083088E-06 375 2.3082846E-06 376 -3.2056437E-06 377 -1.6698338E-06 378 -1.6697746E-06 379 -6.6835985E-06 380 -2.8534437E-06 381 -2.8533566E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA TELAPSE 4248.15 TCPU 4241.55 EIGENVECTORS IN FORTRAN UNIT 8 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 4254.18 TCPU 4247.56 EEEEEEEEEE TERMINATION DATE 10 06 2018 TIME 14:55:59.0 NODE 0 CPU TIME = 4247.558 TOTAL CPU TIME = 305760.512 ------------------------------------------------------ MPPcrystal finished normally ------------------------------------------------------ SCF wavefunction fort.9 saved as /homeappl/home/anttikar/work/test/supercell-001.w Temporary directory /tmp/anttikar/CRY_32362 removed from node c832 Temporary directory /tmp/anttikar/CRY_32362 removed from node c837 Temporary directory /tmp/anttikar/CRY_32362 removed from node c831 Date: 2018-06-10 14:56:01 phonopy-2.13.1/example/Si-QE/000077500000000000000000000000001420207747400156125ustar00rootroot00000000000000phonopy-2.13.1/example/Si-QE/README000066400000000000000000000014321420207747400164720ustar00rootroot00000000000000This is an example of QE-PW interface. To create supercells with displacements: % phonopy --qe -c Si.in -d --dim="2 2 2" A perfect 2x2x2 supercell (supercell.in) and one 2x2x2 supercells (supercell-xxx.in) of the conventional unit cell written in Si.in are created. In addition, disp.yaml file is created. After force calculation with the crystal structure in supercell-001.in, it is needed to create FORCE_SETS file by % phonopy --qe -f supercell-001.out Here .out file is the output of the PW calculation and is supposed to contain the forces on atoms calculated by PW. The disp.yaml file has to be put in the current directory. Now you can run phonon calculation, e.g., % phonopy --qe -c Si.in -p --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/2 1/2 0 0 0 1/2 0 1/2" phonopy-2.13.1/example/Si-QE/Si.in000066400000000000000000000020011420207747400165060ustar00rootroot00000000000000 &control calculation = 'scf' pseudo_dir = '/home/togo/espresso/pseudo/' / &system ibrav = 0 nat = 8 ntyp = 1 occupations = 'smearing' smearing = 'gaussian' degauss = 0.01 ecutwfc = 36.0 / &electrons diagonalization = 'david' conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal Si 0.8750000000000000 0.8750000000000000 0.8750000000000000 Si 0.8750000000000000 0.3750000000000000 0.3750000000000000 Si 0.3750000000000000 0.8750000000000000 0.3750000000000000 Si 0.3750000000000000 0.3750000000000000 0.8750000000000000 Si 0.1250000000000000 0.1250000000000000 0.1250000000000000 Si 0.1250000000000000 0.6250000000000000 0.6250000000000000 Si 0.6250000000000000 0.1250000000000000 0.6250000000000000 Si 0.6250000000000000 0.6250000000000000 0.1250000000000000 CELL_PARAMETERS angstrom 5.4661639157319968 0 0 0 5.4661639157319968 0 0 0 5.4661639157319968 K_POINTS automatic 4 4 4 1 1 1 phonopy-2.13.1/example/Si-QE/disp.yaml000066400000000000000000000141511420207747400174370ustar00rootroot00000000000000natom: 64 displacements: - atom: 1 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0200000000000000, 0.0000000000000000, 0.0000000000000000 ] lattice: - [ 20.659105641913271, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 20.659105641913271, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 20.659105641913271 ] atoms: - symbol: Si # 1 position: [ 0.43750000000000, 0.43750000000000, 0.43750000000000 ] - symbol: Si # 2 position: [ 0.93750000000000, 0.43750000000000, 0.43750000000000 ] - symbol: Si # 3 position: [ 0.43750000000000, 0.93750000000000, 0.43750000000000 ] - symbol: Si # 4 position: [ 0.93750000000000, 0.93750000000000, 0.43750000000000 ] - symbol: Si # 5 position: [ 0.43750000000000, 0.43750000000000, 0.93750000000000 ] - symbol: Si # 6 position: [ 0.93750000000000, 0.43750000000000, 0.93750000000000 ] - symbol: Si # 7 position: [ 0.43750000000000, 0.93750000000000, 0.93750000000000 ] - symbol: Si # 8 position: [ 0.93750000000000, 0.93750000000000, 0.93750000000000 ] - symbol: Si # 9 position: [ 0.43750000000000, 0.18750000000000, 0.18750000000000 ] - symbol: Si # 10 position: [ 0.93750000000000, 0.18750000000000, 0.18750000000000 ] - symbol: Si # 11 position: [ 0.43750000000000, 0.68750000000000, 0.18750000000000 ] - symbol: Si # 12 position: [ 0.93750000000000, 0.68750000000000, 0.18750000000000 ] - symbol: Si # 13 position: [ 0.43750000000000, 0.18750000000000, 0.68750000000000 ] - symbol: Si # 14 position: [ 0.93750000000000, 0.18750000000000, 0.68750000000000 ] - symbol: Si # 15 position: [ 0.43750000000000, 0.68750000000000, 0.68750000000000 ] - symbol: Si # 16 position: [ 0.93750000000000, 0.68750000000000, 0.68750000000000 ] - symbol: Si # 17 position: [ 0.18750000000000, 0.43750000000000, 0.18750000000000 ] - symbol: Si # 18 position: [ 0.68750000000000, 0.43750000000000, 0.18750000000000 ] - symbol: Si # 19 position: [ 0.18750000000000, 0.93750000000000, 0.18750000000000 ] - symbol: Si # 20 position: [ 0.68750000000000, 0.93750000000000, 0.18750000000000 ] - symbol: Si # 21 position: [ 0.18750000000000, 0.43750000000000, 0.68750000000000 ] - symbol: Si # 22 position: [ 0.68750000000000, 0.43750000000000, 0.68750000000000 ] - symbol: Si # 23 position: [ 0.18750000000000, 0.93750000000000, 0.68750000000000 ] - symbol: Si # 24 position: [ 0.68750000000000, 0.93750000000000, 0.68750000000000 ] - symbol: Si # 25 position: [ 0.18750000000000, 0.18750000000000, 0.43750000000000 ] - symbol: Si # 26 position: [ 0.68750000000000, 0.18750000000000, 0.43750000000000 ] - symbol: Si # 27 position: [ 0.18750000000000, 0.68750000000000, 0.43750000000000 ] - symbol: Si # 28 position: [ 0.68750000000000, 0.68750000000000, 0.43750000000000 ] - symbol: Si # 29 position: [ 0.18750000000000, 0.18750000000000, 0.93750000000000 ] - symbol: Si # 30 position: [ 0.68750000000000, 0.18750000000000, 0.93750000000000 ] - symbol: Si # 31 position: [ 0.18750000000000, 0.68750000000000, 0.93750000000000 ] - symbol: Si # 32 position: [ 0.68750000000000, 0.68750000000000, 0.93750000000000 ] - symbol: Si # 33 position: [ 0.06250000000000, 0.06250000000000, 0.06250000000000 ] - symbol: Si # 34 position: [ 0.56250000000000, 0.06250000000000, 0.06250000000000 ] - symbol: Si # 35 position: [ 0.06250000000000, 0.56250000000000, 0.06250000000000 ] - symbol: Si # 36 position: [ 0.56250000000000, 0.56250000000000, 0.06250000000000 ] - symbol: Si # 37 position: [ 0.06250000000000, 0.06250000000000, 0.56250000000000 ] - symbol: Si # 38 position: [ 0.56250000000000, 0.06250000000000, 0.56250000000000 ] - symbol: Si # 39 position: [ 0.06250000000000, 0.56250000000000, 0.56250000000000 ] - symbol: Si # 40 position: [ 0.56250000000000, 0.56250000000000, 0.56250000000000 ] - symbol: Si # 41 position: [ 0.06250000000000, 0.31250000000000, 0.31250000000000 ] - symbol: Si # 42 position: [ 0.56250000000000, 0.31250000000000, 0.31250000000000 ] - symbol: Si # 43 position: [ 0.06250000000000, 0.81250000000000, 0.31250000000000 ] - symbol: Si # 44 position: [ 0.56250000000000, 0.81250000000000, 0.31250000000000 ] - symbol: Si # 45 position: [ 0.06250000000000, 0.31250000000000, 0.81250000000000 ] - symbol: Si # 46 position: [ 0.56250000000000, 0.31250000000000, 0.81250000000000 ] - symbol: Si # 47 position: [ 0.06250000000000, 0.81250000000000, 0.81250000000000 ] - symbol: Si # 48 position: [ 0.56250000000000, 0.81250000000000, 0.81250000000000 ] - symbol: Si # 49 position: [ 0.31250000000000, 0.06250000000000, 0.31250000000000 ] - symbol: Si # 50 position: [ 0.81250000000000, 0.06250000000000, 0.31250000000000 ] - symbol: Si # 51 position: [ 0.31250000000000, 0.56250000000000, 0.31250000000000 ] - symbol: Si # 52 position: [ 0.81250000000000, 0.56250000000000, 0.31250000000000 ] - symbol: Si # 53 position: [ 0.31250000000000, 0.06250000000000, 0.81250000000000 ] - symbol: Si # 54 position: [ 0.81250000000000, 0.06250000000000, 0.81250000000000 ] - symbol: Si # 55 position: [ 0.31250000000000, 0.56250000000000, 0.81250000000000 ] - symbol: Si # 56 position: [ 0.81250000000000, 0.56250000000000, 0.81250000000000 ] - symbol: Si # 57 position: [ 0.31250000000000, 0.31250000000000, 0.06250000000000 ] - symbol: Si # 58 position: [ 0.81250000000000, 0.31250000000000, 0.06250000000000 ] - symbol: Si # 59 position: [ 0.31250000000000, 0.81250000000000, 0.06250000000000 ] - symbol: Si # 60 position: [ 0.81250000000000, 0.81250000000000, 0.06250000000000 ] - symbol: Si # 61 position: [ 0.31250000000000, 0.31250000000000, 0.56250000000000 ] - symbol: Si # 62 position: [ 0.81250000000000, 0.31250000000000, 0.56250000000000 ] - symbol: Si # 63 position: [ 0.31250000000000, 0.81250000000000, 0.56250000000000 ] - symbol: Si # 64 position: [ 0.81250000000000, 0.81250000000000, 0.56250000000000 ] phonopy-2.13.1/example/Si-QE/supercell-001.out000066400000000000000000001764261420207747400206570ustar00rootroot00000000000000 Program PWSCF v.5.1 starts on 30Oct2014 at 18:11:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Reading input from si.scf.cg.in Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' ignored Warning: card / ignored Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'BFGS' ignored Warning: card PRESS = 0.0 ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Si.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 152 152 42 5689 5689 820 Max 154 154 43 5693 5693 823 Sum 2449 2449 673 91047 91047 13133 bravais-lattice index = 0 lattice parameter (alat) = 20.6591 a.u. unit-cell volume = 8817.2783 (a.u.)^3 number of atoms/cell = 64 number of atomic types = 1 number of electrons = 256.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) celldm(1)= 20.659106 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: /home/togo/espresso/pseudo/Si.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: b9d333a40e496bef61db012f150758bf Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.4384681 0.4375000 0.4375000 ) 2 Si tau( 2) = ( 0.9375000 0.4375000 0.4375000 ) 3 Si tau( 3) = ( 0.4375000 0.9375000 0.4375000 ) 4 Si tau( 4) = ( 0.9375000 0.9375000 0.4375000 ) 5 Si tau( 5) = ( 0.4375000 0.4375000 0.9375000 ) 6 Si tau( 6) = ( 0.9375000 0.4375000 0.9375000 ) 7 Si tau( 7) = ( 0.4375000 0.9375000 0.9375000 ) 8 Si tau( 8) = ( 0.9375000 0.9375000 0.9375000 ) 9 Si tau( 9) = ( 0.4375000 0.1875000 0.1875000 ) 10 Si tau( 10) = ( 0.9375000 0.1875000 0.1875000 ) 11 Si tau( 11) = ( 0.4375000 0.6875000 0.1875000 ) 12 Si tau( 12) = ( 0.9375000 0.6875000 0.1875000 ) 13 Si tau( 13) = ( 0.4375000 0.1875000 0.6875000 ) 14 Si tau( 14) = ( 0.9375000 0.1875000 0.6875000 ) 15 Si tau( 15) = ( 0.4375000 0.6875000 0.6875000 ) 16 Si tau( 16) = ( 0.9375000 0.6875000 0.6875000 ) 17 Si tau( 17) = ( 0.1875000 0.4375000 0.1875000 ) 18 Si tau( 18) = ( 0.6875000 0.4375000 0.1875000 ) 19 Si tau( 19) = ( 0.1875000 0.9375000 0.1875000 ) 20 Si tau( 20) = ( 0.6875000 0.9375000 0.1875000 ) 21 Si tau( 21) = ( 0.1875000 0.4375000 0.6875000 ) 22 Si tau( 22) = ( 0.6875000 0.4375000 0.6875000 ) 23 Si tau( 23) = ( 0.1875000 0.9375000 0.6875000 ) 24 Si tau( 24) = ( 0.6875000 0.9375000 0.6875000 ) 25 Si tau( 25) = ( 0.1875000 0.1875000 0.4375000 ) 26 Si tau( 26) = ( 0.6875000 0.1875000 0.4375000 ) 27 Si tau( 27) = ( 0.1875000 0.6875000 0.4375000 ) 28 Si tau( 28) = ( 0.6875000 0.6875000 0.4375000 ) 29 Si tau( 29) = ( 0.1875000 0.1875000 0.9375000 ) 30 Si tau( 30) = ( 0.6875000 0.1875000 0.9375000 ) 31 Si tau( 31) = ( 0.1875000 0.6875000 0.9375000 ) 32 Si tau( 32) = ( 0.6875000 0.6875000 0.9375000 ) 33 Si tau( 33) = ( 0.0625000 0.0625000 0.0625000 ) 34 Si tau( 34) = ( 0.5625000 0.0625000 0.0625000 ) 35 Si tau( 35) = ( 0.0625000 0.5625000 0.0625000 ) 36 Si tau( 36) = ( 0.5625000 0.5625000 0.0625000 ) 37 Si tau( 37) = ( 0.0625000 0.0625000 0.5625000 ) 38 Si tau( 38) = ( 0.5625000 0.0625000 0.5625000 ) 39 Si tau( 39) = ( 0.0625000 0.5625000 0.5625000 ) 40 Si tau( 40) = ( 0.5625000 0.5625000 0.5625000 ) 41 Si tau( 41) = ( 0.0625000 0.3125000 0.3125000 ) 42 Si tau( 42) = ( 0.5625000 0.3125000 0.3125000 ) 43 Si tau( 43) = ( 0.0625000 0.8125000 0.3125000 ) 44 Si tau( 44) = ( 0.5625000 0.8125000 0.3125000 ) 45 Si tau( 45) = ( 0.0625000 0.3125000 0.8125000 ) 46 Si tau( 46) = ( 0.5625000 0.3125000 0.8125000 ) 47 Si tau( 47) = ( 0.0625000 0.8125000 0.8125000 ) 48 Si tau( 48) = ( 0.5625000 0.8125000 0.8125000 ) 49 Si tau( 49) = ( 0.3125000 0.0625000 0.3125000 ) 50 Si tau( 50) = ( 0.8125000 0.0625000 0.3125000 ) 51 Si tau( 51) = ( 0.3125000 0.5625000 0.3125000 ) 52 Si tau( 52) = ( 0.8125000 0.5625000 0.3125000 ) 53 Si tau( 53) = ( 0.3125000 0.0625000 0.8125000 ) 54 Si tau( 54) = ( 0.8125000 0.0625000 0.8125000 ) 55 Si tau( 55) = ( 0.3125000 0.5625000 0.8125000 ) 56 Si tau( 56) = ( 0.8125000 0.5625000 0.8125000 ) 57 Si tau( 57) = ( 0.3125000 0.3125000 0.0625000 ) 58 Si tau( 58) = ( 0.8125000 0.3125000 0.0625000 ) 59 Si tau( 59) = ( 0.3125000 0.8125000 0.0625000 ) 60 Si tau( 60) = ( 0.8125000 0.8125000 0.0625000 ) 61 Si tau( 61) = ( 0.3125000 0.3125000 0.5625000 ) 62 Si tau( 62) = ( 0.8125000 0.3125000 0.5625000 ) 63 Si tau( 63) = ( 0.3125000 0.8125000 0.5625000 ) 64 Si tau( 64) = ( 0.8125000 0.8125000 0.5625000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 5) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.1250000 k( 6) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0625000 k( 7) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.1250000 k( 8) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.1250000 k( 9) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.1250000 k( 10) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.1250000 k( 11) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0625000 k( 12) = ( -0.3750000 0.1250000 0.1250000), wk = 0.0625000 k( 13) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.1250000 k( 14) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0625000 k( 15) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.1250000 k( 16) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.1250000 k( 17) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.1250000 k( 18) = ( -0.3750000 0.1250000 0.3750000), wk = 0.1250000 k( 19) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.1250000 k( 20) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0625000 Dense grid: 91047 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.67 Mb ( 712, 154) NL pseudopotentials 5.56 Mb ( 712, 512) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5690) G-vector shells 0.00 Mb ( 583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.69 Mb ( 712, 616) Each subspace H/S matrix 1.45 Mb ( 308, 308) Each matrix 1.20 Mb ( 512, 154) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000029 0.000000 Initial potential from superposition of free atoms starting charge 255.96421, renormalised to 256.00000 Starting wfc are 256 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 10.9 secs per-process dynamical memory: 54.3 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap Program PWSCF v.5.1 starts on 30Oct2014 at 18:13:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Reading input from si.scf.cg.in Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' ignored Warning: card / ignored Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'BFGS' ignored Warning: card PRESS = 0.0 ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Si.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 152 152 42 5689 5689 820 Max 154 154 43 5693 5693 823 Sum 2449 2449 673 91047 91047 13133 bravais-lattice index = 0 lattice parameter (alat) = 20.6591 a.u. unit-cell volume = 8817.2783 (a.u.)^3 number of atoms/cell = 64 number of atomic types = 1 number of electrons = 256.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) celldm(1)= 20.659106 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: /home/togo/espresso/pseudo/Si.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: b9d333a40e496bef61db012f150758bf Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.4384681 0.4375000 0.4375000 ) 2 Si tau( 2) = ( 0.9375000 0.4375000 0.4375000 ) 3 Si tau( 3) = ( 0.4375000 0.9375000 0.4375000 ) 4 Si tau( 4) = ( 0.9375000 0.9375000 0.4375000 ) 5 Si tau( 5) = ( 0.4375000 0.4375000 0.9375000 ) 6 Si tau( 6) = ( 0.9375000 0.4375000 0.9375000 ) 7 Si tau( 7) = ( 0.4375000 0.9375000 0.9375000 ) 8 Si tau( 8) = ( 0.9375000 0.9375000 0.9375000 ) 9 Si tau( 9) = ( 0.4375000 0.1875000 0.1875000 ) 10 Si tau( 10) = ( 0.9375000 0.1875000 0.1875000 ) 11 Si tau( 11) = ( 0.4375000 0.6875000 0.1875000 ) 12 Si tau( 12) = ( 0.9375000 0.6875000 0.1875000 ) 13 Si tau( 13) = ( 0.4375000 0.1875000 0.6875000 ) 14 Si tau( 14) = ( 0.9375000 0.1875000 0.6875000 ) 15 Si tau( 15) = ( 0.4375000 0.6875000 0.6875000 ) 16 Si tau( 16) = ( 0.9375000 0.6875000 0.6875000 ) 17 Si tau( 17) = ( 0.1875000 0.4375000 0.1875000 ) 18 Si tau( 18) = ( 0.6875000 0.4375000 0.1875000 ) 19 Si tau( 19) = ( 0.1875000 0.9375000 0.1875000 ) 20 Si tau( 20) = ( 0.6875000 0.9375000 0.1875000 ) 21 Si tau( 21) = ( 0.1875000 0.4375000 0.6875000 ) 22 Si tau( 22) = ( 0.6875000 0.4375000 0.6875000 ) 23 Si tau( 23) = ( 0.1875000 0.9375000 0.6875000 ) 24 Si tau( 24) = ( 0.6875000 0.9375000 0.6875000 ) 25 Si tau( 25) = ( 0.1875000 0.1875000 0.4375000 ) 26 Si tau( 26) = ( 0.6875000 0.1875000 0.4375000 ) 27 Si tau( 27) = ( 0.1875000 0.6875000 0.4375000 ) 28 Si tau( 28) = ( 0.6875000 0.6875000 0.4375000 ) 29 Si tau( 29) = ( 0.1875000 0.1875000 0.9375000 ) 30 Si tau( 30) = ( 0.6875000 0.1875000 0.9375000 ) 31 Si tau( 31) = ( 0.1875000 0.6875000 0.9375000 ) 32 Si tau( 32) = ( 0.6875000 0.6875000 0.9375000 ) 33 Si tau( 33) = ( 0.0625000 0.0625000 0.0625000 ) 34 Si tau( 34) = ( 0.5625000 0.0625000 0.0625000 ) 35 Si tau( 35) = ( 0.0625000 0.5625000 0.0625000 ) 36 Si tau( 36) = ( 0.5625000 0.5625000 0.0625000 ) 37 Si tau( 37) = ( 0.0625000 0.0625000 0.5625000 ) 38 Si tau( 38) = ( 0.5625000 0.0625000 0.5625000 ) 39 Si tau( 39) = ( 0.0625000 0.5625000 0.5625000 ) 40 Si tau( 40) = ( 0.5625000 0.5625000 0.5625000 ) 41 Si tau( 41) = ( 0.0625000 0.3125000 0.3125000 ) 42 Si tau( 42) = ( 0.5625000 0.3125000 0.3125000 ) 43 Si tau( 43) = ( 0.0625000 0.8125000 0.3125000 ) 44 Si tau( 44) = ( 0.5625000 0.8125000 0.3125000 ) 45 Si tau( 45) = ( 0.0625000 0.3125000 0.8125000 ) 46 Si tau( 46) = ( 0.5625000 0.3125000 0.8125000 ) 47 Si tau( 47) = ( 0.0625000 0.8125000 0.8125000 ) 48 Si tau( 48) = ( 0.5625000 0.8125000 0.8125000 ) 49 Si tau( 49) = ( 0.3125000 0.0625000 0.3125000 ) 50 Si tau( 50) = ( 0.8125000 0.0625000 0.3125000 ) 51 Si tau( 51) = ( 0.3125000 0.5625000 0.3125000 ) 52 Si tau( 52) = ( 0.8125000 0.5625000 0.3125000 ) 53 Si tau( 53) = ( 0.3125000 0.0625000 0.8125000 ) 54 Si tau( 54) = ( 0.8125000 0.0625000 0.8125000 ) 55 Si tau( 55) = ( 0.3125000 0.5625000 0.8125000 ) 56 Si tau( 56) = ( 0.8125000 0.5625000 0.8125000 ) 57 Si tau( 57) = ( 0.3125000 0.3125000 0.0625000 ) 58 Si tau( 58) = ( 0.8125000 0.3125000 0.0625000 ) 59 Si tau( 59) = ( 0.3125000 0.8125000 0.0625000 ) 60 Si tau( 60) = ( 0.8125000 0.8125000 0.0625000 ) 61 Si tau( 61) = ( 0.3125000 0.3125000 0.5625000 ) 62 Si tau( 62) = ( 0.8125000 0.3125000 0.5625000 ) 63 Si tau( 63) = ( 0.3125000 0.8125000 0.5625000 ) 64 Si tau( 64) = ( 0.8125000 0.8125000 0.5625000 ) number of k points= 20 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 5) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.1250000 k( 6) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0625000 k( 7) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.1250000 k( 8) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.1250000 k( 9) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.1250000 k( 10) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.1250000 k( 11) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0625000 k( 12) = ( -0.3750000 0.1250000 0.1250000), wk = 0.0625000 k( 13) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.1250000 k( 14) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0625000 k( 15) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.1250000 k( 16) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.1250000 k( 17) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.1250000 k( 18) = ( -0.3750000 0.1250000 0.3750000), wk = 0.1250000 k( 19) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.1250000 k( 20) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0625000 Dense grid: 91047 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.67 Mb ( 712, 154) NL pseudopotentials 5.56 Mb ( 712, 512) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5690) G-vector shells 0.00 Mb ( 583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.69 Mb ( 712, 616) Each subspace H/S matrix 1.45 Mb ( 308, 308) Each matrix 1.20 Mb ( 512, 154) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000029 0.000000 Initial potential from superposition of free atoms starting charge 255.96421, renormalised to 256.00000 Starting wfc are 256 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 10.7 secs per-process dynamical memory: 54.2 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap Program PWSCF v.5.1 starts on 30Oct2014 at 18:19:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Reading input from si.scf.cg.in Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' ignored Warning: card / ignored Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'BFGS' ignored Warning: card PRESS = 0.0 ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Si.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 306 306 81 16080 16080 2217 Max 307 307 82 16082 16082 2222 Sum 4897 4897 1305 257295 257295 35513 bravais-lattice index = 0 lattice parameter (alat) = 20.6591 a.u. unit-cell volume = 8817.2783 (a.u.)^3 number of atoms/cell = 64 number of atomic types = 1 number of electrons = 256.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 36.0000 Ry charge density cutoff = 144.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) celldm(1)= 20.659106 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: /home/togo/espresso/pseudo/Si.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: b9d333a40e496bef61db012f150758bf Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.4384681 0.4375000 0.4375000 ) 2 Si tau( 2) = ( 0.9375000 0.4375000 0.4375000 ) 3 Si tau( 3) = ( 0.4375000 0.9375000 0.4375000 ) 4 Si tau( 4) = ( 0.9375000 0.9375000 0.4375000 ) 5 Si tau( 5) = ( 0.4375000 0.4375000 0.9375000 ) 6 Si tau( 6) = ( 0.9375000 0.4375000 0.9375000 ) 7 Si tau( 7) = ( 0.4375000 0.9375000 0.9375000 ) 8 Si tau( 8) = ( 0.9375000 0.9375000 0.9375000 ) 9 Si tau( 9) = ( 0.4375000 0.1875000 0.1875000 ) 10 Si tau( 10) = ( 0.9375000 0.1875000 0.1875000 ) 11 Si tau( 11) = ( 0.4375000 0.6875000 0.1875000 ) 12 Si tau( 12) = ( 0.9375000 0.6875000 0.1875000 ) 13 Si tau( 13) = ( 0.4375000 0.1875000 0.6875000 ) 14 Si tau( 14) = ( 0.9375000 0.1875000 0.6875000 ) 15 Si tau( 15) = ( 0.4375000 0.6875000 0.6875000 ) 16 Si tau( 16) = ( 0.9375000 0.6875000 0.6875000 ) 17 Si tau( 17) = ( 0.1875000 0.4375000 0.1875000 ) 18 Si tau( 18) = ( 0.6875000 0.4375000 0.1875000 ) 19 Si tau( 19) = ( 0.1875000 0.9375000 0.1875000 ) 20 Si tau( 20) = ( 0.6875000 0.9375000 0.1875000 ) 21 Si tau( 21) = ( 0.1875000 0.4375000 0.6875000 ) 22 Si tau( 22) = ( 0.6875000 0.4375000 0.6875000 ) 23 Si tau( 23) = ( 0.1875000 0.9375000 0.6875000 ) 24 Si tau( 24) = ( 0.6875000 0.9375000 0.6875000 ) 25 Si tau( 25) = ( 0.1875000 0.1875000 0.4375000 ) 26 Si tau( 26) = ( 0.6875000 0.1875000 0.4375000 ) 27 Si tau( 27) = ( 0.1875000 0.6875000 0.4375000 ) 28 Si tau( 28) = ( 0.6875000 0.6875000 0.4375000 ) 29 Si tau( 29) = ( 0.1875000 0.1875000 0.9375000 ) 30 Si tau( 30) = ( 0.6875000 0.1875000 0.9375000 ) 31 Si tau( 31) = ( 0.1875000 0.6875000 0.9375000 ) 32 Si tau( 32) = ( 0.6875000 0.6875000 0.9375000 ) 33 Si tau( 33) = ( 0.0625000 0.0625000 0.0625000 ) 34 Si tau( 34) = ( 0.5625000 0.0625000 0.0625000 ) 35 Si tau( 35) = ( 0.0625000 0.5625000 0.0625000 ) 36 Si tau( 36) = ( 0.5625000 0.5625000 0.0625000 ) 37 Si tau( 37) = ( 0.0625000 0.0625000 0.5625000 ) 38 Si tau( 38) = ( 0.5625000 0.0625000 0.5625000 ) 39 Si tau( 39) = ( 0.0625000 0.5625000 0.5625000 ) 40 Si tau( 40) = ( 0.5625000 0.5625000 0.5625000 ) 41 Si tau( 41) = ( 0.0625000 0.3125000 0.3125000 ) 42 Si tau( 42) = ( 0.5625000 0.3125000 0.3125000 ) 43 Si tau( 43) = ( 0.0625000 0.8125000 0.3125000 ) 44 Si tau( 44) = ( 0.5625000 0.8125000 0.3125000 ) 45 Si tau( 45) = ( 0.0625000 0.3125000 0.8125000 ) 46 Si tau( 46) = ( 0.5625000 0.3125000 0.8125000 ) 47 Si tau( 47) = ( 0.0625000 0.8125000 0.8125000 ) 48 Si tau( 48) = ( 0.5625000 0.8125000 0.8125000 ) 49 Si tau( 49) = ( 0.3125000 0.0625000 0.3125000 ) 50 Si tau( 50) = ( 0.8125000 0.0625000 0.3125000 ) 51 Si tau( 51) = ( 0.3125000 0.5625000 0.3125000 ) 52 Si tau( 52) = ( 0.8125000 0.5625000 0.3125000 ) 53 Si tau( 53) = ( 0.3125000 0.0625000 0.8125000 ) 54 Si tau( 54) = ( 0.8125000 0.0625000 0.8125000 ) 55 Si tau( 55) = ( 0.3125000 0.5625000 0.8125000 ) 56 Si tau( 56) = ( 0.8125000 0.5625000 0.8125000 ) 57 Si tau( 57) = ( 0.3125000 0.3125000 0.0625000 ) 58 Si tau( 58) = ( 0.8125000 0.3125000 0.0625000 ) 59 Si tau( 59) = ( 0.3125000 0.8125000 0.0625000 ) 60 Si tau( 60) = ( 0.8125000 0.8125000 0.0625000 ) 61 Si tau( 61) = ( 0.3125000 0.3125000 0.5625000 ) 62 Si tau( 62) = ( 0.8125000 0.3125000 0.5625000 ) 63 Si tau( 63) = ( 0.3125000 0.8125000 0.5625000 ) 64 Si tau( 64) = ( 0.8125000 0.8125000 0.5625000 ) number of k points= 12 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.1250000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.2500000 k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1250000 k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.1250000 k( 5) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.1250000 k( 6) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.2500000 k( 7) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.1250000 k( 8) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.1250000 k( 9) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.2500000 k( 10) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.2500000 k( 11) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.1250000 k( 12) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.1250000 Dense grid: 257295 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.72 Mb ( 2007, 154) NL pseudopotentials 15.68 Mb ( 2007, 512) Each V/rho on FFT grid 0.49 Mb ( 32000) Each G-vector array 0.12 Mb ( 16082) G-vector shells 0.01 Mb ( 1247) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.86 Mb ( 2007, 616) Each subspace H/S matrix 1.45 Mb ( 308, 308) Each matrix 1.20 Mb ( 512, 154) Arrays for rho mixing 3.91 Mb ( 32000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 255.96421, renormalised to 256.00000 Starting wfc are 256 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 16.5 secs per-process dynamical memory: 100.3 Mb Self-consistent Calculation iteration # 1 ecut= 36.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 1.3 total cpu time spent up to now is 82.2 secs total energy = -2990.46545924 Ry Harris-Foulkes estimate = -2990.88324870 Ry estimated scf accuracy < 1.76845863 Ry iteration # 2 ecut= 36.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-04, avg # of iterations = 1.3 total cpu time spent up to now is 106.4 secs total energy = -2990.53188114 Ry Harris-Foulkes estimate = -2990.53571169 Ry estimated scf accuracy < 0.07557367 Ry iteration # 3 ecut= 36.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 8.8 total cpu time spent up to now is 159.5 secs total energy = -2990.53882051 Ry Harris-Foulkes estimate = -2990.53920240 Ry estimated scf accuracy < 0.00153812 Ry iteration # 4 ecut= 36.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-07, avg # of iterations = 6.4 total cpu time spent up to now is 220.8 secs total energy = -2990.53931078 Ry Harris-Foulkes estimate = -2990.53967770 Ry estimated scf accuracy < 0.00104584 Ry iteration # 5 ecut= 36.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 3.2 total cpu time spent up to now is 251.9 secs total energy = -2990.53949431 Ry Harris-Foulkes estimate = -2990.53952976 Ry estimated scf accuracy < 0.00010458 Ry iteration # 6 ecut= 36.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 286.1 secs total energy = -2990.53951044 Ry Harris-Foulkes estimate = -2990.53952730 Ry estimated scf accuracy < 0.00004879 Ry iteration # 7 ecut= 36.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 315.9 secs total energy = -2990.53951858 Ry Harris-Foulkes estimate = -2990.53951892 Ry estimated scf accuracy < 0.00000087 Ry iteration # 8 ecut= 36.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 3.0 total cpu time spent up to now is 362.6 secs total energy = -2990.53951905 Ry Harris-Foulkes estimate = -2990.53951920 Ry estimated scf accuracy < 0.00000034 Ry iteration # 9 ecut= 36.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 2.1 total cpu time spent up to now is 391.2 secs total energy = -2990.53951900 Ry Harris-Foulkes estimate = -2990.53951911 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 36.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 421.5 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 32144 PWs) bands (ev): -5.7765 -4.9790 -4.9778 -4.9774 -4.4555 -4.4543 -4.4539 -4.2446 -4.2435 -4.2431 -3.7784 -3.7759 -3.7758 -3.7756 -3.7749 -3.7746 -3.7385 -3.5232 -3.5216 -3.5215 -3.3586 -3.3575 -3.3569 -2.2026 -2.2008 -2.2007 -2.0098 -2.0075 -2.0074 -2.0072 -2.0063 -2.0063 -1.2619 -1.2602 -1.2600 -1.2159 -1.2137 -1.2136 -1.2134 -1.2123 -1.2123 -0.8193 -0.8182 -0.8171 -0.5847 -0.0517 -0.0497 -0.0492 0.4489 0.4508 0.4508 0.4510 0.4527 0.4530 1.0482 1.0498 1.0501 1.8300 1.8318 1.8324 2.0300 2.0307 2.0309 2.0311 2.0314 2.0321 2.0870 2.0879 2.0882 2.4657 2.4660 2.4668 2.4669 2.4678 2.4681 2.6141 2.6153 2.6155 2.6157 2.6159 2.6168 2.8568 2.8580 2.8588 2.8969 2.8980 2.8980 3.0128 3.0137 3.0138 3.2462 3.2465 3.2471 3.8358 3.8369 3.8372 3.9574 3.9578 3.9587 4.3776 4.3795 4.3796 4.4051 4.4057 4.4063 4.4109 4.4112 4.4127 4.4660 4.4676 4.4681 4.5041 4.5060 4.5069 4.5070 4.5074 4.5075 4.7234 4.7235 4.7247 4.8511 4.8528 4.9987 4.9993 5.0007 5.4726 5.9227 5.9247 6.7746 6.7757 6.7761 7.1330 7.1332 7.1346 7.1714 7.1722 7.1733 7.5021 7.5427 7.5429 7.5444 7.8116 7.8116 7.8123 8.1311 8.1319 8.1330 8.6021 8.6838 8.6850 8.7059 8.7066 8.7077 8.7485 k = 0.1250 0.1250 0.3750 ( 32181 PWs) bands (ev): -5.6423 -5.3754 -4.8539 -4.8528 -4.6070 -4.6059 -4.3382 -4.3371 -4.1474 -4.1088 -4.1077 -3.9676 -3.8110 -3.7107 -3.7096 -3.6066 -3.6056 -3.3895 -3.3526 -3.2210 -3.2201 -3.0559 -2.8841 -2.8829 -2.6083 -2.6074 -2.4029 -2.4015 -2.1508 -2.1496 -2.0710 -2.0699 -1.2438 -1.2425 -1.2237 -1.2224 -0.8929 -0.8914 -0.7579 -0.6689 -0.6675 -0.5238 -0.5221 -0.4990 -0.4973 -0.4341 -0.2583 -0.1223 -0.1140 -0.1124 -0.0323 -0.0305 0.4800 0.7821 0.9835 0.9850 1.4871 1.4883 1.6865 1.6880 1.8412 1.8421 1.8651 1.8659 2.0231 2.0238 2.1671 2.1679 2.2289 2.2296 2.3340 2.3354 2.5947 2.5956 2.7467 2.8297 2.8306 2.9538 2.9547 3.0898 3.0907 3.1229 3.1239 3.1246 3.1254 3.1507 3.2363 3.2374 3.3671 3.4238 3.4243 3.4256 3.4707 3.4715 3.6060 3.6101 3.6298 3.7831 3.7843 3.8304 3.9178 3.9190 3.9237 3.9249 3.9772 3.9777 4.1200 4.1208 4.3497 4.3507 4.4190 4.4695 4.5504 4.5512 4.5845 4.6234 4.6241 4.7218 4.7676 4.7689 4.9405 4.9433 4.9849 5.0254 5.0565 5.0579 5.4985 5.6578 6.7794 6.9101 7.2091 7.2100 7.4868 7.7751 7.7764 7.8921 7.9348 7.9359 7.9800 8.0618 8.1199 8.1209 8.1478 8.1484 8.1498 8.1510 8.2081 8.2129 8.2643 8.2654 8.3993 8.4705 8.6885 8.6888 k = 0.1250 0.3750 0.3750 ( 32168 PWs) bands (ev): -5.5096 -5.2459 -5.2453 -4.9879 -4.7321 -4.4942 -4.4935 -4.2752 -4.2269 -4.0129 -4.0121 -3.8339 -3.7064 -3.7061 -3.5051 -3.5037 -3.2559 -3.2541 -3.2163 -3.2161 -2.9997 -2.9997 -2.9715 -2.9703 -2.8121 -2.8121 -2.7358 -2.7342 -2.5388 -2.2484 -2.2463 -2.1699 -1.1939 -1.0779 -1.0770 -0.8291 -0.7246 -0.7245 -0.7174 -0.7162 -0.6743 -0.6722 -0.4635 -0.4610 -0.4357 -0.4337 -0.3216 -0.3212 -0.0772 0.2775 0.2776 0.4329 0.4856 0.4858 0.5986 0.6010 1.0456 1.0859 1.0861 1.7493 1.7499 1.8693 1.8702 2.1349 2.1699 2.1711 2.3487 2.3492 2.4122 2.4200 2.4201 2.5914 2.5921 2.6414 2.6415 2.7520 2.7520 3.0532 3.0534 3.1160 3.1162 3.1579 3.1588 3.1944 3.1964 3.2827 3.2837 3.4367 3.4384 3.4584 3.4725 3.4728 3.4841 3.4842 3.6127 3.6130 3.6490 3.6512 3.6548 3.8613 3.9454 3.9477 3.9485 3.9704 3.9751 4.0361 4.0371 4.0920 4.0930 4.1292 4.2678 4.2680 4.3591 4.3604 4.4237 4.4797 4.5453 4.5456 4.5464 4.7449 4.7527 4.9573 4.9583 5.1200 5.4255 5.4285 5.5039 5.8075 7.0511 7.2963 7.2973 7.4842 7.4858 7.5172 7.5705 7.5724 7.8642 7.9784 8.1823 8.1846 8.1862 8.2392 8.2405 8.2552 8.2562 8.2581 8.3389 8.3409 8.4089 8.4098 8.4649 8.4659 8.5415 8.5427 k = 0.3750 0.3750 0.3750 ( 32147 PWs) bands (ev): -5.3785 -5.1191 -5.1179 -5.1176 -4.8666 -4.8655 -4.8651 -4.6250 -3.6140 -3.6129 -3.6124 -3.4423 -3.4397 -3.4397 -3.4395 -3.4388 -3.4385 -3.3386 -3.3369 -3.3369 -2.9109 -2.9091 -2.9090 -2.8597 -2.8587 -2.8577 -2.8153 -2.8129 -2.8128 -2.8126 -2.8118 -2.8116 -0.7148 -0.7122 -0.7117 -0.5933 -0.5910 -0.5910 -0.5908 -0.5896 -0.5894 -0.4624 -0.4611 -0.4602 -0.4251 -0.4235 -0.4230 -0.0640 -0.0620 -0.0619 -0.0618 -0.0605 -0.0600 0.3311 0.3331 0.3336 1.0541 1.7550 1.7563 1.7565 2.2153 2.2163 2.2168 2.2168 2.2174 2.2180 2.2480 2.2490 2.2493 2.4002 2.4012 2.4013 2.4817 2.4829 2.4832 2.8125 2.8126 2.8133 2.8133 2.8147 2.8152 2.9245 2.9258 2.9260 3.0433 3.0447 3.0448 3.2495 3.5724 3.5728 3.5735 3.5792 3.5807 3.5811 3.5812 3.5817 3.5820 3.7985 3.7990 3.7999 3.8777 3.8791 3.8799 3.8801 3.8802 3.8807 3.9597 3.9602 3.9611 4.1524 4.1526 4.1536 4.6324 4.6339 4.6344 5.0186 5.0189 5.0202 5.0714 5.0731 5.2135 5.2155 5.2160 5.3456 5.3460 5.3476 5.4833 5.4851 7.1988 7.2000 7.2003 7.4818 7.4827 7.4840 7.6637 7.6646 7.6657 7.7171 7.7177 7.7191 7.7191 7.7193 7.7203 7.7542 7.9303 7.9314 7.9319 7.9940 7.9951 7.9956 7.9957 7.9968 8.2051 8.2055 k = 0.1250 0.1250-0.1250 ( 32144 PWs) bands (ev): -5.7765 -4.9787 -4.9783 -4.9771 -4.4553 -4.4549 -4.4537 -4.2444 -4.2440 -4.2429 -3.7770 -3.7766 -3.7760 -3.7758 -3.7756 -3.7732 -3.7391 -3.5225 -3.5224 -3.5207 -3.3588 -3.3582 -3.3571 -2.2020 -2.2018 -2.2001 -2.0086 -2.0085 -2.0076 -2.0074 -2.0072 -2.0050 -1.2615 -1.2613 -1.2596 -1.2149 -1.2148 -1.2137 -1.2136 -1.2134 -1.2112 -0.8199 -0.8187 -0.8176 -0.5832 -0.0501 -0.0497 -0.0476 0.4488 0.4491 0.4507 0.4510 0.4510 0.4528 1.0489 1.0493 1.0508 1.8309 1.8316 1.8333 2.0299 2.0306 2.0310 2.0312 2.0313 2.0320 2.0869 2.0872 2.0881 2.4655 2.4659 2.4668 2.4668 2.4677 2.4680 2.6143 2.6152 2.6155 2.6156 2.6158 2.6170 2.8563 2.8571 2.8582 2.8975 2.8976 2.8988 3.0135 3.0136 3.0145 3.2456 3.2463 3.2466 3.8359 3.8362 3.8372 3.9568 3.9577 3.9582 4.3796 4.3798 4.3814 4.4039 4.4055 4.4061 4.4105 4.4111 4.4115 4.4676 4.4681 4.4695 4.5061 4.5063 4.5066 4.5067 4.5077 4.5099 4.7221 4.7233 4.7235 4.8508 4.8524 4.9977 4.9991 4.9996 5.4743 5.9217 5.9238 6.7743 6.7748 6.7759 7.1330 7.1345 7.1346 7.1713 7.1724 7.1732 7.5017 7.5421 7.5436 7.5438 7.8115 7.8122 7.8123 8.1304 8.1315 8.1323 8.6011 8.6843 8.6856 8.7053 8.7063 8.7071 8.7483 k = 0.1250 0.1250-0.3750 ( 32181 PWs) bands (ev): -5.6424 -5.3754 -4.8538 -4.8527 -4.6071 -4.6060 -4.3383 -4.3372 -4.1472 -4.1086 -4.1075 -3.9680 -3.8110 -3.7107 -3.7096 -3.6066 -3.6056 -3.3888 -3.3531 -3.2208 -3.2198 -3.0558 -2.8847 -2.8835 -2.6087 -2.6077 -2.4021 -2.4007 -2.1507 -2.1495 -2.0711 -2.0699 -1.2440 -1.2426 -1.2235 -1.2222 -0.8942 -0.8927 -0.7595 -0.6683 -0.6668 -0.5239 -0.5222 -0.4976 -0.4960 -0.4328 -0.2586 -0.1211 -0.1146 -0.1131 -0.0322 -0.0305 0.4790 0.7826 0.9824 0.9838 1.4881 1.4893 1.6872 1.6887 1.8412 1.8421 1.8649 1.8658 2.0236 2.0242 2.1667 2.1675 2.2283 2.2291 2.3332 2.3346 2.5954 2.5962 2.7458 2.8301 2.8310 2.9540 2.9548 3.0889 3.0899 3.1224 3.1237 3.1240 3.1248 3.1510 3.2368 3.2380 3.3671 3.4238 3.4244 3.4251 3.4708 3.4715 3.6060 3.6110 3.6308 3.7841 3.7852 3.8290 3.9185 3.9199 3.9231 3.9242 3.9773 3.9777 4.1190 4.1198 4.3507 4.3518 4.4179 4.4697 4.5508 4.5516 4.5842 4.6225 4.6232 4.7234 4.7686 4.7699 4.9409 4.9432 4.9846 5.0272 5.0553 5.0567 5.4986 5.6557 6.7793 6.9102 7.2082 7.2091 7.4869 7.7749 7.7762 7.8916 7.9356 7.9367 7.9799 8.0619 8.1190 8.1200 8.1473 8.1480 8.1507 8.1518 8.2081 8.2132 8.2646 8.2657 8.3993 8.4708 8.6875 8.6885 k = 0.3750-0.1250 0.1250 ( 32181 PWs) bands (ev): -5.6424 -5.3754 -4.8536 -4.8530 -4.6068 -4.6062 -4.3380 -4.3375 -4.1475 -4.1085 -4.1080 -3.9681 -3.8110 -3.7106 -3.7092 -3.6066 -3.6050 -3.3896 -3.3532 -3.2208 -3.2199 -3.0559 -2.8842 -2.8837 -2.6084 -2.6073 -2.4022 -2.4019 -2.1507 -2.1494 -2.0710 -2.0697 -1.2438 -1.2429 -1.2235 -1.2227 -0.8933 -0.8916 -0.7578 -0.6683 -0.6680 -0.5243 -0.5233 -0.4979 -0.4964 -0.4325 -0.2584 -0.1210 -0.1140 -0.1135 -0.0325 -0.0319 0.4803 0.7824 0.9831 0.9849 1.4876 1.4895 1.6869 1.6876 1.8415 1.8417 1.8651 1.8654 2.0236 2.0236 2.1672 2.1675 2.2291 2.2292 2.3334 2.3344 2.5955 2.5957 2.7465 2.8302 2.8303 2.9537 2.9541 3.0896 3.0905 3.1228 3.1234 3.1245 3.1247 3.1514 3.2368 3.2372 3.3665 3.4239 3.4245 3.4265 3.4704 3.4709 3.6054 3.6107 3.6307 3.7839 3.7847 3.8299 3.9185 3.9187 3.9235 3.9243 3.9771 3.9788 4.1198 4.1204 4.3505 4.3513 4.4189 4.4687 4.5507 4.5531 4.5834 4.6230 4.6253 4.7230 4.7684 4.7689 4.9391 4.9428 4.9838 5.0270 5.0561 5.0569 5.4974 5.6575 6.7790 6.9100 7.2084 7.2098 7.4872 7.7749 7.7763 7.8916 7.9351 7.9364 7.9798 8.0621 8.1194 8.1205 8.1473 8.1483 8.1505 8.1515 8.2071 8.2126 8.2651 8.2652 8.3992 8.4702 8.6882 8.6896 k =-0.3750-0.1250-0.1250 ( 32181 PWs) bands (ev): -5.6424 -5.3754 -4.8536 -4.8530 -4.6068 -4.6062 -4.3379 -4.3374 -4.1471 -4.1084 -4.1079 -3.9676 -3.8110 -3.7111 -3.7097 -3.6072 -3.6056 -3.3888 -3.3525 -3.2209 -3.2201 -3.0559 -2.8839 -2.8835 -2.6087 -2.6077 -2.4017 -2.4014 -2.1508 -2.1496 -2.0712 -2.0699 -1.2436 -1.2427 -1.2232 -1.2223 -0.8941 -0.8924 -0.7595 -0.6677 -0.6674 -0.5227 -0.5218 -0.4985 -0.4971 -0.4343 -0.2585 -0.1224 -0.1135 -0.1130 -0.0309 -0.0302 0.4787 0.7823 0.9825 0.9842 1.4869 1.4888 1.6875 1.6883 1.8416 1.8419 1.8655 1.8657 2.0237 2.0237 2.1671 2.1674 2.2287 2.2289 2.3342 2.3352 2.5953 2.5955 2.7460 2.8304 2.8305 2.9546 2.9549 3.0891 3.0900 3.1232 3.1237 3.1248 3.1248 3.1502 3.2371 3.2374 3.3676 3.4227 3.4244 3.4251 3.4715 3.4719 3.6067 3.6102 3.6300 3.7837 3.7845 3.8295 3.9190 3.9191 3.9237 3.9243 3.9761 3.9778 4.1194 4.1200 4.3502 4.3509 4.4180 4.4704 4.5488 4.5513 4.5853 4.6215 4.6236 4.7222 4.7687 4.7691 4.9412 4.9447 4.9859 5.0255 5.0563 5.0571 5.4997 5.6560 6.7797 6.9104 7.2085 7.2098 7.4865 7.7750 7.7764 7.8920 7.9351 7.9364 7.9800 8.0617 8.1194 8.1205 8.1472 8.1480 8.1504 8.1516 8.2088 8.2138 8.2648 8.2649 8.3993 8.4712 8.6872 8.6880 k = 0.3750 0.1250-0.3750 ( 32168 PWs) bands (ev): -5.5096 -5.2461 -5.2451 -4.9879 -4.7321 -4.4943 -4.4933 -4.2754 -4.2271 -4.0128 -4.0119 -3.8339 -3.7070 -3.7058 -3.5048 -3.5036 -3.2551 -3.2543 -3.2168 -3.2155 -3.0011 -2.9997 -2.9712 -2.9701 -2.8130 -2.8117 -2.7352 -2.7343 -2.5396 -2.2470 -2.2465 -2.1702 -1.1936 -1.0790 -1.0775 -0.8277 -0.7259 -0.7243 -0.7186 -0.7169 -0.6725 -0.6708 -0.4620 -0.4614 -0.4355 -0.4340 -0.3227 -0.3211 -0.0774 0.2758 0.2776 0.4341 0.4845 0.4859 0.6003 0.6009 1.0466 1.0850 1.0864 1.7487 1.7503 1.8690 1.8697 2.1356 2.1709 2.1712 2.3483 2.3495 2.4128 2.4189 2.4199 2.5912 2.5918 2.6402 2.6411 2.7523 2.7530 3.0524 3.0536 3.1153 3.1161 3.1568 3.1578 3.1963 3.1967 3.2827 3.2835 3.4377 3.4385 3.4578 3.4718 3.4729 3.4830 3.4842 3.6119 3.6127 3.6507 3.6515 3.6545 3.8606 3.9465 3.9487 3.9494 3.9718 3.9755 4.0360 4.0369 4.0927 4.0938 4.1286 4.2667 4.2678 4.3602 4.3613 4.4227 4.4811 4.5447 4.5455 4.5465 4.7441 4.7526 4.9565 4.9578 5.1196 5.4282 5.4284 5.5025 5.8061 7.0502 7.2958 7.2969 7.4845 7.4853 7.5164 7.5720 7.5727 7.8636 7.9779 8.1818 8.1854 8.1861 8.2388 8.2401 8.2557 8.2567 8.2578 8.3402 8.3406 8.4087 8.4096 8.4654 8.4662 8.5416 8.5429 k =-0.3750-0.1250-0.3750 ( 32168 PWs) bands (ev): -5.5096 -5.2461 -5.2451 -4.9880 -4.7322 -4.4943 -4.4933 -4.2751 -4.2269 -4.0129 -4.0119 -3.8343 -3.7069 -3.7058 -3.5047 -3.5036 -3.2551 -3.2543 -3.2174 -3.2161 -3.0003 -2.9989 -2.9713 -2.9701 -2.8132 -2.8119 -2.7351 -2.7343 -2.5392 -2.2469 -2.2464 -2.1707 -1.1929 -1.0791 -1.0776 -0.8284 -0.7260 -0.7243 -0.7185 -0.7168 -0.6742 -0.6725 -0.4615 -0.4610 -0.4341 -0.4325 -0.3226 -0.3210 -0.0760 0.2757 0.2775 0.4328 0.4847 0.4861 0.6000 0.6005 1.0452 1.0848 1.0862 1.7496 1.7511 1.8689 1.8697 2.1353 2.1712 2.1715 2.3483 2.3494 2.4134 2.4190 2.4200 2.5918 2.5924 2.6403 2.6412 2.7515 2.7521 3.0525 3.0537 3.1151 3.1160 3.1569 3.1580 3.1959 3.1963 3.2834 3.2842 3.4379 3.4387 3.4578 3.4717 3.4726 3.4838 3.4852 3.6121 3.6129 3.6503 3.6510 3.6560 3.8606 3.9451 3.9478 3.9482 3.9709 3.9748 4.0369 4.0378 4.0918 4.0928 4.1284 4.2671 4.2682 4.3590 4.3601 4.4230 4.4794 4.5446 4.5455 4.5463 4.7438 4.7540 4.9578 4.9592 5.1205 5.4282 5.4284 5.5027 5.8060 7.0503 7.2965 7.2975 7.4850 7.4857 7.5163 7.5720 7.5726 7.8635 7.9785 8.1816 8.1847 8.1856 8.2395 8.2409 8.2552 8.2557 8.2576 8.3406 8.3410 8.4095 8.4104 8.4650 8.4659 8.5411 8.5427 k = 0.1250 0.3750-0.3750 ( 32168 PWs) bands (ev): -5.5097 -5.2459 -5.2453 -4.9880 -4.7322 -4.4941 -4.4934 -4.2754 -4.2270 -4.0127 -4.0119 -3.8343 -3.7067 -3.7063 -3.5046 -3.5033 -3.2552 -3.2535 -3.2168 -3.2166 -3.0003 -3.0002 -2.9712 -2.9699 -2.8128 -2.8128 -2.7353 -2.7336 -2.5400 -2.2471 -2.2450 -2.1709 -1.1927 -1.0796 -1.0788 -0.8270 -0.7262 -0.7256 -0.7187 -0.7181 -0.6729 -0.6707 -0.4619 -0.4595 -0.4344 -0.4323 -0.3226 -0.3221 -0.0761 0.2757 0.2758 0.4340 0.4848 0.4850 0.5999 0.6023 1.0462 1.0850 1.0853 1.7500 1.7505 1.8684 1.8693 2.1360 2.1713 2.1725 2.3486 2.3490 2.4141 2.4187 2.4188 2.5915 2.5923 2.6399 2.6399 2.7524 2.7524 3.0527 3.0530 3.1151 3.1152 3.1560 3.1569 3.1962 3.1981 3.2832 3.2841 3.4380 3.4397 3.4572 3.4717 3.4721 3.4838 3.4841 3.6118 3.6121 3.6507 3.6523 3.6561 3.8599 3.9464 3.9484 3.9495 3.9723 3.9751 4.0366 4.0377 4.0925 4.0936 4.1278 4.2668 4.2671 4.3598 4.3612 4.4220 4.4808 4.5446 4.5454 4.5457 4.7431 4.7539 4.9574 4.9584 5.1201 5.4280 5.4311 5.5013 5.8046 7.0494 7.2961 7.2970 7.4845 7.4862 7.5155 7.5722 7.5741 7.8628 7.9780 8.1812 8.1847 8.1862 8.2392 8.2404 8.2553 8.2568 8.2571 8.3402 8.3423 8.4093 8.4102 8.4601 8.4653 8.4664 8.5415 k = 0.3750 0.3750-0.3750 ( 32147 PWs) bands (ev): -5.3786 -5.1188 -5.1184 -5.1172 -4.8663 -4.8660 -4.8648 -4.6252 -3.6141 -3.6135 -3.6124 -3.4408 -3.4406 -3.4398 -3.4396 -3.4395 -3.4371 -3.3379 -3.3378 -3.3361 -2.9102 -2.9100 -2.9083 -2.8605 -2.8594 -2.8585 -2.8138 -2.8138 -2.8130 -2.8128 -2.8127 -2.8103 -0.7125 -0.7120 -0.7095 -0.5926 -0.5923 -0.5911 -0.5909 -0.5909 -0.5887 -0.4630 -0.4620 -0.4607 -0.4252 -0.4248 -0.4231 -0.0637 -0.0633 -0.0621 -0.0619 -0.0618 -0.0598 0.3326 0.3331 0.3351 1.0552 1.7551 1.7554 1.7566 2.2154 2.2160 2.2167 2.2167 2.2172 2.2180 2.2478 2.2481 2.2492 2.4014 2.4015 2.4025 2.4815 2.4818 2.4830 2.8115 2.8119 2.8133 2.8133 2.8140 2.8141 2.9244 2.9246 2.9259 3.0448 3.0449 3.0463 3.2507 3.5718 3.5726 3.5728 3.5802 3.5805 3.5808 3.5810 3.5814 3.5830 3.7980 3.7989 3.7994 3.8795 3.8799 3.8801 3.8802 3.8811 3.8825 3.9591 3.9600 3.9607 4.1515 4.1524 4.1527 4.6337 4.6342 4.6357 5.0174 5.0188 5.0191 5.0709 5.0726 5.2155 5.2160 5.2181 5.3442 5.3458 5.3462 5.4826 5.4844 7.1985 7.1988 7.2000 7.4812 7.4825 7.4834 7.6631 7.6642 7.6651 7.7178 7.7189 7.7191 7.7191 7.7205 7.7210 7.7537 7.9299 7.9304 7.9315 7.9937 7.9953 7.9956 7.9956 7.9967 7.9978 8.2052 the Fermi energy is 6.3389 ev ! total energy = -2990.53951900 Ry Harris-Foulkes estimate = -2990.53951902 Ry estimated scf accuracy < 9.5E-09 Ry total all-electron energy = -37124.675072 Ry The total energy is the sum of the following terms: one-electron contribution = 178.61736845 Ry hartree contribution = 35.68018015 Ry xc contribution = -391.43505355 Ry ewald contribution = -534.00948853 Ry one-center paw contrib. = -2279.39252526 Ry smearing contrib. (-TS) = -0.00000026 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00533367 0.00000000 0.00000000 atom 2 type 1 force = 0.00001046 0.00000000 0.00000000 atom 3 type 1 force = 0.00001914 0.00000000 0.00000000 atom 4 type 1 force = 0.00000011 0.00000000 0.00000000 atom 5 type 1 force = 0.00001914 0.00000000 0.00000000 atom 6 type 1 force = 0.00000011 0.00000000 0.00000000 atom 7 type 1 force = -0.00015820 0.00000000 0.00000000 atom 8 type 1 force = 0.00000716 0.00000000 0.00000000 atom 9 type 1 force = -0.00017752 0.00003960 0.00003960 atom 10 type 1 force = 0.00000224 0.00000214 0.00000214 atom 11 type 1 force = -0.00017061 0.00003638 -0.00003638 atom 12 type 1 force = -0.00000299 0.00000444 -0.00000444 atom 13 type 1 force = -0.00017061 -0.00003638 0.00003638 atom 14 type 1 force = -0.00000299 -0.00000444 0.00000444 atom 15 type 1 force = -0.00017752 -0.00003960 -0.00003960 atom 16 type 1 force = 0.00000224 -0.00000214 -0.00000214 atom 17 type 1 force = 0.00007949 -0.00004210 0.00007366 atom 18 type 1 force = 0.00007754 -0.00003524 -0.00007965 atom 19 type 1 force = 0.00001355 -0.00000070 -0.00002181 atom 20 type 1 force = 0.00001546 -0.00000516 0.00002641 atom 21 type 1 force = 0.00007949 0.00004210 -0.00007366 atom 22 type 1 force = 0.00007754 0.00003524 0.00007965 atom 23 type 1 force = 0.00001355 0.00000070 0.00002181 atom 24 type 1 force = 0.00001546 0.00000516 -0.00002641 atom 25 type 1 force = 0.00007949 0.00007366 -0.00004210 atom 26 type 1 force = 0.00007754 -0.00007965 -0.00003524 atom 27 type 1 force = 0.00007949 -0.00007366 0.00004210 atom 28 type 1 force = 0.00007754 0.00007965 0.00003524 atom 29 type 1 force = 0.00001355 -0.00002181 -0.00000070 atom 30 type 1 force = 0.00001546 0.00002641 -0.00000516 atom 31 type 1 force = 0.00001355 0.00002181 0.00000070 atom 32 type 1 force = 0.00001546 -0.00002641 0.00000516 atom 33 type 1 force = -0.00000602 0.00001250 0.00001250 atom 34 type 1 force = 0.00008708 0.00000855 0.00000855 atom 35 type 1 force = 0.00000942 0.00000731 0.00000356 atom 36 type 1 force = -0.00001834 0.00001720 0.00001456 atom 37 type 1 force = 0.00000942 0.00000356 0.00000731 atom 38 type 1 force = -0.00001834 0.00001456 0.00001720 atom 39 type 1 force = 0.00000031 0.00001552 0.00001552 atom 40 type 1 force = 0.00129172 0.00087774 0.00087774 atom 41 type 1 force = 0.00000031 -0.00001552 -0.00001552 atom 42 type 1 force = 0.00129172 -0.00087774 -0.00087774 atom 43 type 1 force = 0.00000942 -0.00000356 -0.00000731 atom 44 type 1 force = -0.00001834 -0.00001456 -0.00001720 atom 45 type 1 force = 0.00000942 -0.00000731 -0.00000356 atom 46 type 1 force = -0.00001834 -0.00001720 -0.00001456 atom 47 type 1 force = -0.00000602 -0.00001250 -0.00001250 atom 48 type 1 force = 0.00008708 -0.00000855 -0.00000855 atom 49 type 1 force = -0.00002239 -0.00001148 0.00001685 atom 50 type 1 force = 0.00001020 -0.00001010 0.00000951 atom 51 type 1 force = 0.00128742 -0.00085487 0.00085487 atom 52 type 1 force = -0.00000427 -0.00000913 0.00000913 atom 53 type 1 force = 0.00008694 -0.00000827 0.00000827 atom 54 type 1 force = -0.00000631 -0.00000884 0.00000884 atom 55 type 1 force = -0.00002239 -0.00001685 0.00001148 atom 56 type 1 force = 0.00001020 -0.00000951 0.00001010 atom 57 type 1 force = -0.00002239 0.00001685 -0.00001148 atom 58 type 1 force = 0.00001020 0.00000951 -0.00001010 atom 59 type 1 force = 0.00008694 0.00000827 -0.00000827 atom 60 type 1 force = -0.00000631 0.00000884 -0.00000884 atom 61 type 1 force = 0.00128742 0.00085487 -0.00085487 atom 62 type 1 force = -0.00000427 0.00000913 -0.00000913 atom 63 type 1 force = -0.00002239 0.00001148 -0.00001685 atom 64 type 1 force = 0.00001020 0.00001010 -0.00000951 Total force = 0.006436 Total SCF correction = 0.000158 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.63 0.00000424 0.00000000 0.00000000 0.62 0.00 0.00 0.00000000 0.00000427 0.00000080 0.00 0.63 0.12 0.00000000 0.00000080 0.00000427 0.00 0.12 0.63 Writing output data file pwscf.save init_run : 16.12s CPU 16.28s WALL ( 1 calls) electrons : 401.46s CPU 405.04s WALL ( 1 calls) forces : 6.70s CPU 6.71s WALL ( 1 calls) stress : 26.03s CPU 26.08s WALL ( 1 calls) Called by init_run: wfcinit : 15.25s CPU 15.40s WALL ( 1 calls) potinit : 0.19s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 362.59s CPU 366.06s WALL ( 11 calls) sum_band : 34.68s CPU 34.77s WALL ( 11 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 11 calls) newd : 2.61s CPU 2.62s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.88s CPU 1.92s WALL ( 300 calls) cegterg : 357.27s CPU 360.59s WALL ( 132 calls) Called by *egterg: h_psi : 164.89s CPU 165.44s WALL ( 578 calls) s_psi : 42.22s CPU 42.28s WALL ( 578 calls) g_psi : 0.93s CPU 0.93s WALL ( 434 calls) cdiaghg : 75.45s CPU 75.56s WALL ( 554 calls) Called by h_psi: add_vuspsi : 42.28s CPU 42.33s WALL ( 578 calls) General routines calbec : 63.12s CPU 63.30s WALL ( 734 calls) fft : 0.25s CPU 0.26s WALL ( 170 calls) fftw : 85.89s CPU 86.13s WALL ( 131972 calls) davcio : 0.00s CPU 0.17s WALL ( 12 calls) Parallel routines fft_scatter : 23.47s CPU 23.56s WALL ( 132142 calls) PAW routines PAW_pot : 1.61s CPU 1.61s WALL ( 11 calls) PAW_symme : 0.00s CPU 0.00s WALL ( 22 calls) PWSCF : 7m30.59s CPU 7m34.58s WALL This run was terminated on: 18:26:46 30Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= phonopy-2.13.1/example/Si-QHA/000077500000000000000000000000001420207747400157165ustar00rootroot00000000000000phonopy-2.13.1/example/Si-QHA/POSCAR--1000066400000000000000000000021271420207747400170450ustar00rootroot00000000000000Si 0.99 5.4661639157319968 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.4661639157319968 0.0000000000000000 0.0000000000000000 0.0000000000000000 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The POSCAR's are the conventional unit cells used to calculate thermal properties at volumes (2x2x2 supercell, VASP 4.6.35, PBE, 3x3x3 k-points, 20x20x20 q-points for conventional unit cell, i.e., without --pa, and --tstep=2). Experimental values may be found at http://en.wikipedia.org/wiki/Thermal_expansion . The following command demonstrates the quasi-harmonic approximation calculation. % phonopy-qha e-v.dat thermal_properties.yaml-{-{5..1},{0..5}} For more plots in pdf, % phonopy-qha -s e-v.dat thermal_properties.yaml-{-{5..1},{0..5}} Before running Si.py, FORCE_SETs have to be created from vasprun.xml's, that are in the compressed file, with disp.yaml that is contained in this directory. phonopy-2.13.1/example/Si-QHA/Si.py000066400000000000000000000037241420207747400166510ustar00rootroot00000000000000"""QHA example of Si.""" import tarfile import matplotlib.pyplot as plt import numpy as np from phonopy import Phonopy from phonopy.interface.vasp import Vasprun, read_vasp def get_force_sets(index): """Parse vasprun.xml and return forces.""" with tarfile.open("vasprun_xmls.tar.lzma", "r:xz") as tr: with tr.extractfile("vasprun_xmls/vasprun.xml-%d" % index) as fp: vasprun = Vasprun(fp, use_expat=True) forces = vasprun.read_forces() return forces def get_frequency(poscar_filename, force_sets): """Calculate phonons and return frequencies.""" unitcell = read_vasp(poscar_filename) volume = unitcell.volume phonon = Phonopy( unitcell, [[2, 0, 0], [0, 2, 0], [0, 0, 2]], primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], ) disps = np.zeros_like(force_sets) disps[0] = [0.01, 0, 0] phonon.dataset = { "natom": len(force_sets), "first_atoms": [ {"number": 0, "displacement": [0.01, 0, 0], "forces": force_sets} ], } phonon.produce_force_constants() return phonon.get_frequencies([0.5, 0.5, 0]), volume def main(): """Run QHA.""" frequencies = [] volumes = [] for i in range(-5, 6): poscar_filename = "POSCAR-%d" % i force_sets = get_force_sets(i) fs, v = get_frequency(poscar_filename, force_sets) frequencies.append(fs) volumes.append(v) for freq_at_X in np.array(frequencies).T: freq_squared = freq_at_X ** 2 * np.sign(freq_at_X) # np.sign is used to treat imaginary mode, since # imaginary frequency is returned as a negative value from phonopy. plt.plot(volumes, freq_squared, "o-") # for v, f2 in zip(volumes, freq_squared): # print("%f %f" % (v, f2)) # print('') # print('') plt.title("Frequeny squared (THz^2) at X-point vs volume (A^3)") plt.show() if __name__ == "__main__": main() phonopy-2.13.1/example/Si-QHA/disp.yaml000066400000000000000000000003231420207747400175370ustar00rootroot00000000000000natom: 64 displacements: - atom: 1 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] phonopy-2.13.1/example/Si-QHA/e-v.dat000066400000000000000000000004101420207747400170720ustar00rootroot00000000000000140.030000 -42.132246 144.500000 -42.600974 149.060000 -42.949142 153.720000 -43.188162 158.470000 -43.326751 163.320000 -43.375124 168.270000 -43.339884 173.320000 -43.230619 178.470000 -43.054343 183.720000 -42.817825 189.070000 -42.527932 phonopy-2.13.1/example/Si-QHA/thermal_properties.yaml--1000066400000000000000000001047671420207747400227440ustar00rootroot00000000000000# Thermal properties / unit cell (natom) unit: temperature: K free_energy: kJ/mol entropy: J/K/mol heat_capacity: J/K/mol natom: 8 num_modes: 192000 num_integrated_modes: 192000 zero_point_energy: 47.9307636 high_T_entropy: 662.1810824 thermal_properties: - temperature: 0.0000000 free_energy: 47.9307636 entropy: 0.0000000 heat_capacity: 0.0000000 energy: 47.9307636 - temperature: 10.0000000 free_energy: 47.9306938 entropy: 0.0292976 heat_capacity: 0.0917216 energy: 47.9309867 - temperature: 20.0000000 free_energy: 47.9294440 entropy: 0.2932739 heat_capacity: 1.0769572 energy: 47.9353095 - temperature: 30.0000000 free_energy: 47.9221758 entropy: 1.3509444 heat_capacity: 5.0107673 energy: 47.9627041 - temperature: 40.0000000 free_energy: 47.8980455 entropy: 3.6991957 heat_capacity: 12.0266974 energy: 48.0460133 - temperature: 50.0000000 free_energy: 47.8440880 entropy: 7.2709713 heat_capacity: 20.3903760 energy: 48.2076365 - temperature: 60.0000000 free_energy: 47.7496359 entropy: 11.7416323 heat_capacity: 28.8774681 energy: 48.4541338 - temperature: 70.0000000 free_energy: 47.6072617 entropy: 16.8139423 heat_capacity: 37.0929097 energy: 48.7842377 - temperature: 80.0000000 free_energy: 47.4120243 entropy: 22.2887456 heat_capacity: 45.0501301 energy: 49.1951240 - temperature: 90.0000000 free_energy: 47.1605489 entropy: 28.0464543 heat_capacity: 52.8524357 energy: 49.6847298 - temperature: 100.0000000 free_energy: 46.8503957 entropy: 34.0147715 heat_capacity: 60.5625749 energy: 50.2518728 - temperature: 110.0000000 free_energy: 46.4797144 entropy: 40.1451465 heat_capacity: 68.1810203 energy: 50.8956805 - temperature: 120.0000000 free_energy: 46.0470792 entropy: 46.3997299 heat_capacity: 75.6649528 energy: 51.6150468 - temperature: 130.0000000 free_energy: 45.5514162 entropy: 52.7454691 heat_capacity: 82.9532206 energy: 52.4083272 - temperature: 140.0000000 free_energy: 44.9919673 entropy: 59.1520521 heat_capacity: 89.9848745 energy: 53.2732546 - temperature: 150.0000000 free_energy: 44.3682657 entropy: 65.5915590 heat_capacity: 96.7094903 energy: 54.2069996 - temperature: 160.0000000 free_energy: 43.6801111 entropy: 72.0386784 heat_capacity: 103.0911641 energy: 55.2062996 - temperature: 170.0000000 free_energy: 42.9275419 entropy: 78.4709733 heat_capacity: 109.1086186 energy: 56.2676073 - temperature: 180.0000000 free_energy: 42.1108061 entropy: 84.8690128 heat_capacity: 114.7533435 energy: 57.3872284 - temperature: 190.0000000 free_energy: 41.2303310 entropy: 91.2163450 heat_capacity: 120.0270101 energy: 58.5614365 - temperature: 200.0000000 free_energy: 40.2866940 entropy: 97.4993401 heat_capacity: 124.9388585 energy: 59.7865620 - temperature: 210.0000000 free_energy: 39.2805957 entropy: 103.7069518 heat_capacity: 129.5033872 energy: 61.0590556 - temperature: 220.0000000 free_energy: 38.2128356 entropy: 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74.1495035 - temperature: 310.0000000 free_energy: 25.9858810 entropy: 160.5031742 heat_capacity: 160.2952901 energy: 75.7418650 - temperature: 320.0000000 free_energy: 24.3551613 entropy: 165.6242132 heat_capacity: 162.2896847 energy: 77.3549095 - temperature: 330.0000000 free_energy: 22.6737246 entropy: 170.6468952 heat_capacity: 164.1464378 energy: 78.9872000 - temperature: 340.0000000 free_energy: 20.9425449 entropy: 175.5731538 heat_capacity: 165.8768114 energy: 80.6374171 - temperature: 350.0000000 free_energy: 19.1625760 entropy: 180.4050666 heat_capacity: 167.4910893 energy: 82.3043494 - temperature: 360.0000000 free_energy: 17.3347507 entropy: 185.1448126 heat_capacity: 168.9986517 energy: 83.9868833 - temperature: 370.0000000 free_energy: 15.4599795 entropy: 189.7946371 heat_capacity: 170.4080493 energy: 85.6839953 - temperature: 380.0000000 free_energy: 13.5391501 entropy: 194.3568236 heat_capacity: 171.7270738 energy: 87.3947431 - temperature: 390.0000000 free_energy: 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388.7003371 - temperature: 1950.0000000 free_energy: -646.5837807 entropy: 531.9341100 heat_capacity: 198.7437887 energy: 390.6877338 - temperature: 1960.0000000 free_energy: -651.9082092 entropy: 532.9507253 heat_capacity: 198.7519402 energy: 392.6752125 - temperature: 1970.0000000 free_energy: -657.2427781 entropy: 533.9622083 heat_capacity: 198.7599685 energy: 394.6627721 - temperature: 1980.0000000 free_energy: -662.5874364 entropy: 534.9686100 heat_capacity: 198.7678759 energy: 396.6504115 - temperature: 1990.0000000 free_energy: -667.9421335 entropy: 535.9699813 heat_capacity: 198.7756650 energy: 398.6381293 - temperature: 2000.0000000 free_energy: -673.3068194 entropy: 536.9663719 heat_capacity: 198.7833380 energy: 400.6259244 - temperature: 2010.0000000 free_energy: -678.6814445 entropy: 537.9578309 heat_capacity: 198.7908972 energy: 402.6137957 - temperature: 2020.0000000 free_energy: -684.0659598 entropy: 538.9444068 heat_capacity: 198.7983449 energy: 404.6017420 - temperature: 2030.0000000 free_energy: -689.4603166 entropy: 539.9261472 heat_capacity: 198.8056833 energy: 406.5897622 - temperature: 2040.0000000 free_energy: -694.8644668 entropy: 540.9030990 heat_capacity: 198.8129145 energy: 408.5778553 - temperature: 2050.0000000 free_energy: -700.2783627 entropy: 541.8753087 heat_capacity: 198.8200405 energy: 410.5660201 - temperature: 2060.0000000 free_energy: -705.7019573 entropy: 542.8428218 heat_capacity: 198.8270634 energy: 412.5542557 - temperature: 2070.0000000 free_energy: -711.1352037 entropy: 543.8056834 heat_capacity: 198.8339852 energy: 414.5425611 - temperature: 2080.0000000 free_energy: -716.5780556 entropy: 544.7639378 heat_capacity: 198.8408078 energy: 416.5309351 - temperature: 2090.0000000 free_energy: -722.0304672 entropy: 545.7176288 heat_capacity: 198.8475331 energy: 418.5193769 - temperature: 2100.0000000 free_energy: -727.4923931 entropy: 546.6667993 heat_capacity: 198.8541629 energy: 420.5078854 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This is the default file name scheme for the TURBOMOLE interface and therefore the parameter "-c control" is not needed The Si crystal structure is defined with the conventional unit cell (eight atoms). 3x3x3 supercells of the conventional cell are used for the phonon dispersion calculations. PRIMITIVE_AXES is defined in band.conf to create the phonon dispersions for the primitive cell. 1) Create displaced supercells: phonopy --turbomole --dim="3 3 3" -d The displaced supercells are created in subdirectories "supercell-NNN". Complete TURBOMOLE inputs need to be prepared manually in the subdirectories. Please pay special attention on the k-point mesh. Use tight SCF convergence criteria such as $scfconv 10 The following settings in the $riper data group may help convergence: pqmatdiag on pqsingtol 1.0d-7 2) Run the supercell input with TURBOMOLE or use the pre-calculated data in the directory "example-001" (TURBOMOLE 7.3, PBE/SVP): cp example-001/* supercell-001 3) Collect forces: phonopy --turbomole -f supercell-* 4) Calculate phonon dispersion data into band.yaml and create band.pdf in THz units: phonopy --turbomole --dim="3 3 3" -p -s band.conf Plot the phonon dispersion in cm^{-1} units: (factor = TurbomoleToTHz * THzToCm = 154.10794 * 33.356410) phonopy --turbomole --dim="3 3 3" -p -s --factor=5140.48763 band.conf Create a formatted plot (here band.yaml is in cm^{-1) units): phonopy-bandplot --fmin=0 --line --ylabel="Frequency (cm\$^{-1}\$)" --band-labels "`grep BAND_LABELS band.conf | cut -d= -f2-`" -o dispersion.pdf phonopy-2.13.1/example/Si-TURBOMOLE/band.conf000066400000000000000000000004011420207747400204230ustar00rootroot00000000000000PRIMITIVE_AXES = 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0 BAND = 0 0 0 1/2 0 1/2 1/2 1/4 3/4 3/8 3/8 3/4 0 0 0 1/2 1/2 1/2 5/8 1/4 5/8 1/2 1/4 3/4 1/2 1/2 1/2 3/8 3/8 3/4 BAND_LABELS = $\Gamma$ X W K $\Gamma$ L U W L K BAND_POINTS = 101 phonopy-2.13.1/example/Si-TURBOMOLE/control000066400000000000000000000003751420207747400202650ustar00rootroot00000000000000$periodic 3 $lattice 10.357962933 0.0000000000 0.0000000000 0.0000000000 10.357962933 0.0000000000 0.0000000000 0.0000000000 10.357962933 $coord file=coord $kpoints nkpoints 6 6 6 $riper pqmatdiag on pqsingtol 1.0d-7 $end phonopy-2.13.1/example/Si-TURBOMOLE/coord000066400000000000000000000007541420207747400177140ustar00rootroot00000000000000$coord 2.58949092075 2.58949092075 2.58949092075 si -2.58949092075 -2.58949092075 2.58949092075 si -2.58949092075 2.58949092075 -2.58949092075 si 2.58949092075 -2.58949092075 -2.58949092075 si 0.00000000000 0.00000000000 0.00000000000 si 5.17898184151 5.17898184151 0.00000000000 si 5.17898184151 0.00000000000 5.17898184151 si 0.00000000000 5.17898184151 5.17898184151 si $end phonopy-2.13.1/example/Si-TURBOMOLE/example-001/000077500000000000000000000000001420207747400206065ustar00rootroot00000000000000phonopy-2.13.1/example/Si-TURBOMOLE/example-001/auxbasis000066400000000000000000000022651420207747400223550ustar00rootroot00000000000000$jbas * si universal # si (14s5p5d2f1g) / [8s4p3d1f1g] {71111111/2111/311/2/1} * 7 s 5826.7657660 0.56779830000 2173.1214409 1.0118069000 839.49665090 3.2799844000 335.26596220 6.7361713000 138.11709780 8.6949143000 58.551605400 3.2431556000 25.474427400 -1.2520738000 1 s 11.341841500 2.6706099000 1 s 5.1513356000 4.3474757000 1 s 2.3788654000 0.87290070000 1 s 1.1130498000 -0.32446030000 1 s 0.52574270000 0.29569790000 1 s 0.24975780000 0.19468850000 1 s 0.11887680000 0.31863200000E-01 2 p 8.7836931000 0.24224500000E-01 2.6158248000 -0.15326800000E-01 1 p 0.82660400000 0.61588000000E-02 1 p 0.27114870000 0.42806600000E-01 1 p 0.90087000000E-01 0.15544000000E-02 3 d 10.889276700 0.24059300000E-01 2.6605925000 -0.18990400000E-01 0.80675280000 0.24210800000E-01 1 d 0.28598480000 0.31714700000E-01 1 d 0.10743290000 0.20599000000E-02 2 f 0.81038160000 0.88216000000E-02 0.19885290000 0.20248000000E-02 1 g 0.40149000000 -0.16684000000E-02 * $end phonopy-2.13.1/example/Si-TURBOMOLE/example-001/basis000066400000000000000000000014071420207747400216340ustar00rootroot00000000000000$basis * si cry-SVP # si (10s7p1d) / [4s3p1d] {5311/511/1} * 5 s 6903.7118686 0.13373962995E-02 1038.4346419 0.99966546241E-02 235.87581480 0.44910165101E-01 66.069385169 0.11463638540 20.247945761 0.10280063858 3 s 34.353481730 0.70837285010E-01 3.6370788192 -0.43028836252 1.4002048599 -0.41382774969 1 s 0.25943211957 1.0000000000 1 s 0.12000000000 1.0000000000 5 p 179.83907373 0.61916656462E-02 41.907258846 0.43399431982E-01 12.955294367 0.15632019351 4.4383267393 0.29419996982 1.5462247904 0.23536823814 1 p 0.40981363585 1.0000000000 1 p 0.12000000000 1.0000000000 1 d 0.35000000000 1.0000000000 * $end phonopy-2.13.1/example/Si-TURBOMOLE/example-001/control000066400000000000000000000033321420207747400222120ustar00rootroot00000000000000$title supercell-001 $symmetry c1 $coord file=coord $periodic 3 $lattice 31.07388880 0.00000000 0.00000000 0.00000000 31.07388880 0.00000000 0.00000000 0.00000000 31.07388880 $kpoints nkpoints 2 2 2 $riper pqmatdiag on pqsingtol 1.0d-7 sigma 0.002 $operating system unix $atoms si 1-216 \ basis =si cry-SVP \ jbas =si universal $basis file=basis $optimize internal on redundant on cartesian off global off basis off $rundimensions dim(fock,dens)=8428644 natoms=216 nshell=1728 nbf(CAO)=4104 dim(trafo[SAO<-->AO/CAO])=4536 rhfshells=1 nbf(AO)=3888 $scfmo file=mos $closed shells a 1-1512 ( 2 ) $thize 0.10000000E-04 $thime 5 $scfdump $scfintunit unit=30 size=0 file=twoint $maxcor 500 MiB per_core $drvopt cartesian on basis off global off hessian on dipole on nuclear polarizability $interconversion off qconv=1.d-7 maxiter=25 $coordinateupdate dqmax=0.3 interpolate on statistics 5 $forceupdate ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 $forceinit on diag=default $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft functional pbe gridsize m4 $scfconv 10 $ricore 0 $rij $jbas file=auxbasis $marij $last step riper $scfdiis errvec=sFDs $scfdamp start=1.500 step=0.100 min=0.100 $scforbitalshift automatic 0.2 $scfiterlimit 200 $last SCF energy change = -62488.082 $end phonopy-2.13.1/example/Si-TURBOMOLE/example-001/coord000066400000000000000000000266341420207747400216520ustar00rootroot00000000000000$coord 2.609490920750 2.589490920750 2.589490920750 si 12.947453853750 2.589490920750 2.589490920750 si 23.305416786750 2.589490920750 2.589490920750 si 2.589490920750 12.947453853750 2.589490920750 si 12.947453853750 12.947453853750 2.589490920750 si 23.305416786750 12.947453853750 2.589490920750 si 2.589490920750 23.305416786750 2.589490920750 si 12.947453853750 23.305416786750 2.589490920750 si 23.305416786750 23.305416786750 2.589490920750 si 2.589490920750 2.589490920750 12.947453853750 si 12.947453853750 2.589490920750 12.947453853750 si 23.305416786750 2.589490920750 12.947453853750 si 2.589490920750 12.947453853750 12.947453853750 si 12.947453853750 12.947453853750 12.947453853750 si 23.305416786750 12.947453853750 12.947453853750 si 2.589490920750 23.305416786750 12.947453853750 si 12.947453853750 23.305416786750 12.947453853750 si 23.305416786750 23.305416786750 12.947453853750 si 2.589490920750 2.589490920750 23.305416786750 si 12.947453853750 2.589490920750 23.305416786750 si 23.305416786750 2.589490920750 23.305416786750 si 2.589490920750 12.947453853750 23.305416786750 si 12.947453853750 12.947453853750 23.305416786750 si 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-.69275921246417D-06 -.35805797661871D-04 0.10417728337904D-04 0.10417924173309D-04 0.16542403820755D-05 0.62996227041452D-07 0.62854860180847D-07 0.23452882309455D-06 0.81388062969748D-06 0.81371597657507D-06 $end phonopy-2.13.1/example/Si-TURBOMOLE/example-001/supercell-001.out000066400000000000000000003214311420207747400236370ustar00rootroot00000000000000 OpenMP run-time library returned nthreads = 12 operating system is UNIX ! riper (hostname) : TURBOMOLE V7.3 ( 22142 ) 4 Jul 2018 at 18:12:42 Copyright (C) 2018 TURBOMOLE GmbH, Karlsruhe 2019-03-24 01:01:23.088 Number of MKL threads: 12 ************************************************************************* supercell-001 ************************************************************************* ************************************************************************* ************************************************************************* *** _ _ _ _ *** *** | |_ _ _ _ _| |__ ___ _ __ ___| |___( )___ *** *** | _| || | '_| '_ \/ _ \ ' \/ _ \ / -_)/(_-< *** *** \__|\_,_|_| |_.__/\___/_|_|_\___/_\___| /__/ *** *** ___ ___ *** *** // ) ) / / // ) ) // / / // ) ) *** *** //___/ / / / //___/ / //____ //___/ / *** *** / ___ ( / / / ____ / / ____ / ___ ( *** *** // | | / / // // // | | *** *** // | | __/ /___ // //____/ / // | | *** *** *** ************************************************************************* ************************************************************************* *************************** PROGRAM RIPER ******************************* ****** Density Functional Theory with periodic boundary conditions ****** ****** ****** ****** Developed by the groups in Jena (M. Sierka) ****** ****** and Munich (A. Burow) ****** ************************************************************************* References: (1) General implementation: R. Lazarski, A. M. Burow, M. Sierka Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods J. Chem. Theory Comput. 2015, 11, 3029-3041 R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods: Analytical Gradients J. Comput. Chem. 2016, 57, 2518–2526 (2) DFT implementation: A. M. Burow, M. Sierka Linear Scaling Hierarchical Integration Scheme For the Exchange-Correlation Term in Molecular and Periodic Systems J. Chem. Theory Comput. 2011, 7, 3097-3104 (3) RI/DF approximation: A. M. Burow, M. Sierka, F. Mohamed Resolution of Identity Approximation for the Coulomb Term in Molecular and Periodic Systems J. Chem. Phys. 2009, 131, 214101/1-214101/6 (4) Low-Memory Iterative Density Fitting (LMIDF) method: L. Grajciar Low-Memory Iterative Density Fitting J. Comput. Chem. 2015, 36, 1521-1535 +--------------------------------------------------+ | Atomic coordinate, charge and isotop information | +--------------------------------------------------+ atomic coordinates atom charge isotop 2.60949092 2.58949092 2.58949092 si 14.000 0 12.94745385 2.58949092 2.58949092 si 14.000 0 23.30541679 2.58949092 2.58949092 si 14.000 0 2.58949092 12.94745385 2.58949092 si 14.000 0 12.94745385 12.94745385 2.58949092 si 14.000 0 23.30541679 12.94745385 2.58949092 si 14.000 0 2.58949092 23.30541679 2.58949092 si 14.000 0 12.94745385 23.30541679 2.58949092 si 14.000 0 23.30541679 23.30541679 2.58949092 si 14.000 0 2.58949092 2.58949092 12.94745385 si 14.000 0 12.94745385 2.58949092 12.94745385 si 14.000 0 23.30541679 2.58949092 12.94745385 si 14.000 0 2.58949092 12.94745385 12.94745385 si 14.000 0 12.94745385 12.94745385 12.94745385 si 14.000 0 23.30541679 12.94745385 12.94745385 si 14.000 0 2.58949092 23.30541679 12.94745385 si 14.000 0 12.94745385 23.30541679 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14.000 0 10.35796293 5.17898184 25.89490771 si 14.000 0 20.71592587 5.17898184 25.89490771 si 14.000 0 0.00000000 15.53694477 25.89490771 si 14.000 0 10.35796293 15.53694477 25.89490771 si 14.000 0 20.71592587 15.53694477 25.89490771 si 14.000 0 0.00000000 25.89490771 25.89490771 si 14.000 0 10.35796293 25.89490771 25.89490771 si 14.000 0 20.71592587 25.89490771 25.89490771 si 14.000 0 center of nuclear mass : 14.24229172 14.24219913 14.24219913 center of nuclear charge: 14.24229172 14.24219913 14.24219913 +--------------------------------------------------+ | Periodic system found: PBC structure information | +--------------------------------------------------+ Cell parameters (au,deg.) +------------------------------------------------------------------------- | |a| |b| |c| alpha beta gamma | +------------------------------------------------------------------------- 31.07388880 31.07388880 31.07388880 90.000 90.000 90.000 +------------------------------------------------------------------------- Volume of the unit cell (au): 30004.5296 Shortest interatomic distance (bohr): 4.4736 Periodicity in 3 dimensions Direct space cell vectors (au): a 31.07388880 0.00000000 0.00000000 b 0.00000000 31.07388880 0.00000000 c 0.00000000 0.00000000 31.07388880 Reciprocal space cell vectors (au): a 0.20220145 0.00000000 0.00000000 b 0.00000000 0.20220145 0.00000000 c 0.00000000 0.00000000 0.20220145 +--------------------------------------------------+ | Fractional crystal coordinates | +--------------------------------------------------+ atom fractional coordinates si 0.08397697 0.08333334 0.08333334 si 0.41666667 0.08333334 0.08333334 si 0.75000001 0.08333334 0.08333334 si 0.08333334 0.41666667 0.08333334 si 0.41666667 0.41666667 0.08333334 si 0.75000001 0.41666667 0.08333334 si 0.08333334 0.75000001 0.08333334 si 0.41666667 0.75000001 0.08333334 si 0.75000001 0.75000001 0.08333334 si 0.08333334 0.08333334 0.41666667 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0.50000001 si 0.00000000 0.83333335 0.50000001 si 0.33333333 0.83333335 0.50000001 si 0.66666667 0.83333335 0.50000001 si 0.00000000 0.16666668 0.83333335 si 0.33333333 0.16666668 0.83333335 si 0.66666667 0.16666668 0.83333335 si 0.00000000 0.50000001 0.83333335 si 0.33333333 0.50000001 0.83333335 si 0.66666667 0.50000001 0.83333335 si 0.00000000 0.83333335 0.83333335 si 0.33333333 0.83333335 0.83333335 si 0.66666667 0.83333335 0.83333335 * BASIS SET information: +--------------------------------------------------+ | basis set information | +--------------------------------------------------+ we will work with the 1s 3p 5d 7f 9g ... basis set ...i.e. with spherical basis functions... type atoms prim cont basis --------------------------------------------------------------------------- si 216 36 18 cry-SVP [4s3p1d|10s7p1d] --------------------------------------------------------------------------- total: 216 7776 3888 --------------------------------------------------------------------------- total number of primitive shells : 18 total number of contracted shells : 1728 total number of cartesian basis functions : 4104 total number of SCF-basis functions : 3888 * AUXILIARY RI-J BASIS SET information: +--------------------------------------------------+ | basis set information | +--------------------------------------------------+ we will work with the 1s 3p 5d 7f 9g ... basis set ...i.e. with spherical basis functions... type atoms prim cont basis --------------------------------------------------------------------------- si 216 77 51 universal [8s4p3d1f1g|14s5p5d2f1g] --------------------------------------------------------------------------- total: 216 16632 11016 --------------------------------------------------------------------------- total number of primitive shells : 27 total number of contracted shells : 3672 total number of cartesian basis functions :13608 total number of SCF-basis functions :11016 +--------------------------------------------------+ | Summary of SCF and related options | +--------------------------------------------------+ Energy and gradient calculation Translation/rotation projected out of the gradient vector Threshold for integrals neglect (differential overlap): 0.2456E-16 Diagonalization of overlap matrices Threshold for neglect of eigenvalues of overlap matrices: 0.1000E-05 Diagonalization method set to: 2 Maximum number of SCF iterations included in the DIIS: 4 Automatic orbital shift for HOMO-LUMO gap below: 0.2000E+00 Fractional occupation numbers with Gaussian smearing width of the smearing: 0.2000E-02 +--------------------------------------------------+ | K-POINT MESH | +--------------------------------------------------+ Total number of k points used for density integration: 8 Number of symmetry distinct k points used: 4 Reciprocal space cell vector (au): a 0.20220145 0.00000000 0.00000000 Number of k-points along this vector: 2 Fractional coordinates: -0.2500 0.2500 Reciprocal space cell vector (au): b 0.00000000 0.20220145 0.00000000 Number of k-points along this vector: 2 Fractional coordinates: -0.2500 0.2500 Reciprocal space cell vector (au): c 0.00000000 0.00000000 0.20220145 Number of k-points along this vector: 2 Fractional coordinates: -0.2500 0.2500 +--------------------------------------------------+ | SCREENING OF BASIS FUNCTION PRODUCTS | +--------------------------------------------------+ Threshold for shell products neglect: 0.2E-16 Tolerance for shell products extents: 0.1E-09 Number of {mu,nu,L} shell products: 990826 Number of primitive basis function products: 1628658 +--------------------------------------------------+ | INITIAL ORBITALS/BANDS | +--------------------------------------------------+ reading orbital data $scfmo from file mos orbital characterization : expanded Diagonalization of the overlap matrix requested Threshold for eigenvalues: 0.1000E-05 Total number of vectors: 3888 Largest eigenvalue: 0.4596E+01 - for the k-point: 2 Smallest eigenvalue: 0.2924E-02 - for the k-point: 2 Largest number of vectors: 3888 - for the k-point: 1 Smallest number of vectors: 3888 - for the k-point: 1 BANDS have been orthonormalized +--------------------------------------------------+ | DENSITY FUNCTIONAL THEORY | +--------------------------------------------------+ DFT calculation will be performed PBE functional exchange: LDA + PBE correlation: LDA (PW) + PBE +--------------------------------------------------+ | NUMERICAL INTEGRATION | +--------------------------------------------------+ Will use smaller grid during SCF iterations and a grid of size 4 for the last iteration. Integration of exchange-correlation term is performed with Stratmann/Scuseria renormalization. Specified sharpness parameter is .64000D+00. Calculation of weight derivatives is switched OFF Maximum number of grid points per atom: 13610 Total number of grid points of the system: 2363474 +--------------------------------------------------+ | CONTINUOUS FAST MULTIPOLE METHOD | +--------------------------------------------------+ Continuous Fast Multipole Method for the Coulomb term order of multipole expansions: 20 well-separateness criterion: 3.0000 local multipole expansions switched on local expansions incremented by: 2 total number of centers: 994714 number of octree levels: 8 number of boxes at all levels: 63878 max. number of NF boxes per box: 16255 length of the lowest level box: 1.2380 length of the highest level box: 158.4582 Periodic boundary conditions - crystal field construction: extent of the nuclei: 15.5369 extent of dipole correction: 15.5369 extent of electron density: 37.4089 extent of auxiliary density: 31.5660 final crystal field radius: 136.4756 number of lattice vectors: 365 FULL DIAGONALIZATION THE COULOMB METRICS MATRIX Max. eigenvalue of PQ matrix: 0.3594E+02 Min. eigenvalue of PQ matrix: 0.4188E-07 Neglect threshold for eigenvectors: 0.1000E-06 Number of eigenvectors removed: 19 ------------------ Fractional Occupations ---------------- Fermi level = -0.2526634098 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.22628E+01 ---------------------------------------------------------- +--------------------------------------------------+ | SCF iteration 1 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999591 Numerical integration of the XC term: Number of electrons = 3024.27036327002224 ------------------ Fractional Occupations ---------------- Fermi level = 0.9312599569 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.49838E+00 ---------------------------------------------------------- SCF energy change = -6.244D+04 Free energy change = -6.244D+04 new damping factor = 1.500 +--------------------------------------------------+ | KINETIC ENERGY = 62374.4238509533 | | COULOMB ENERGY = -120319.8497142643 | | EXCH. & CORR. ENERGY = -4490.7556476704 | |==================================================| | TOTAL ENERGY = -62436.1815109815 | | T*S = -0.0000000000 | | FREE ENERGY = -62436.1815109815 | | ENERGY (sigma->0) = -62436.1815109815 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 2 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999636 Numerical integration of the XC term: Number of electrons = 3024.26078915754533 Norm of current diis error = 8.648D+00 ------------------ Fractional Occupations ---------------- Fermi level = 1.1725055260 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.23892E+00 ---------------------------------------------------------- RMS of difference density = 1.988D-05 SCF energy change = -2.237D+01 Free energy change = -2.237D+01 new damping factor = 1.400 +--------------------------------------------------+ | KINETIC ENERGY = 62333.9809315469 | | COULOMB ENERGY = -120303.5804202594 | | EXCH. & CORR. ENERGY = -4488.9504891532 | |==================================================| | TOTAL ENERGY = -62458.5499778657 | | T*S = -0.0000000000 | | FREE ENERGY = -62458.5499778657 | | ENERGY (sigma->0) = -62458.5499778657 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 3 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000182 Numerical integration of the XC term: Number of electrons = 3024.25036747798276 Norm of current diis error = 5.932D+00 ------------------ Fractional Occupations ---------------- Fermi level = 1.1476397246 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.91163E-01 ---------------------------------------------------------- RMS of difference density = 6.543D-06 SCF energy change = -7.240D+00 Free energy change = -7.240D+00 new damping factor = 1.200 +--------------------------------------------------+ | KINETIC ENERGY = 62307.2571557206 | | COULOMB ENERGY = -120284.8866692334 | | EXCH. & CORR. ENERGY = -4488.1600947248 | |==================================================| | TOTAL ENERGY = -62465.7896082376 | | T*S = -0.0000000000 | | FREE ENERGY = -62465.7896082376 | | ENERGY (sigma->0) = -62465.7896082376 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 4 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000136 Numerical integration of the XC term: Number of electrons = 3024.24121156432466 Norm of current diis error = 3.865D+00 ------------------ Fractional Occupations ---------------- Fermi level = 0.9242348351 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.10639E-02 ---------------------------------------------------------- RMS of difference density = 7.307D-06 SCF energy change = -5.936D+00 Free energy change = -5.936D+00 new damping factor = 1.000 +--------------------------------------------------+ | KINETIC ENERGY = 62286.5312449309 | | COULOMB ENERGY = -120270.5223818384 | | EXCH. & CORR. ENERGY = -4487.7344052880 | |==================================================| | TOTAL ENERGY = -62471.7255421954 | | T*S = -0.0000000000 | | FREE ENERGY = -62471.7255421954 | | ENERGY (sigma->0) = -62471.7255421954 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 5 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000000 Numerical integration of the XC term: Number of electrons = 3024.23345357016660 Norm of current diis error = 2.803D+00 ------------------ Fractional Occupations ---------------- Fermi level = 0.6050138875 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.19162E-03 ---------------------------------------------------------- RMS of difference density = 8.417D-06 SCF energy change = -4.847D+00 Free energy change = -4.848D+00 new damping factor = 0.800 +--------------------------------------------------+ | KINETIC ENERGY = 62269.8500736920 | | COULOMB ENERGY = -120258.9037482440 | | EXCH. & CORR. ENERGY = -4487.5192609892 | |==================================================| | TOTAL ENERGY = -62476.5729355413 | | T*S = -0.0009160479 | | FREE ENERGY = -62476.5738515892 | | ENERGY (sigma->0) = -62476.5733935653 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 6 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999980537 Numerical integration of the XC term: Number of electrons = 3024.21464210659269 Norm of current diis error = 3.755D+00 ------------------ Fractional Occupations ---------------- Fermi level = 0.4327977165 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.20209E-02 ---------------------------------------------------------- RMS of difference density = 2.265D-05 SCF energy change = -5.556D+00 Free energy change = -5.558D+00 new damping factor = 0.600 +--------------------------------------------------+ | KINETIC ENERGY = 62257.0242852989 | | COULOMB ENERGY = -120250.9046086036 | | EXCH. & CORR. ENERGY = -4488.2490341052 | |==================================================| | TOTAL ENERGY = -62482.1293574098 | | T*S = -0.0022906877 | | FREE ENERGY = -62482.1316480975 | | ENERGY (sigma->0) = -62482.1305027537 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 7 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000864 Numerical integration of the XC term: Number of electrons = 3024.20111035788477 Norm of current diis error = 1.421D+00 ------------------ Fractional Occupations ---------------- Fermi level = 0.0795093402 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.18842E-02 ---------------------------------------------------------- RMS of difference density = 1.182D-05 SCF energy change = -3.819D+00 Free energy change = -3.817D+00 new damping factor = 0.400 +--------------------------------------------------+ | KINETIC ENERGY = 62253.4171902715 | | COULOMB ENERGY = -120250.2843448222 | | EXCH. & CORR. ENERGY = -4489.0809519665 | |==================================================| | TOTAL ENERGY = -62485.9481065171 | | T*S = -0.0010087521 | | FREE ENERGY = -62485.9491152692 | | ENERGY (sigma->0) = -62485.9486108932 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 8 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000001273 Numerical integration of the XC term: Number of electrons = 3024.19614770773023 Norm of current diis error = 1.099D+00 ------------------ Fractional Occupations ---------------- Fermi level = -0.1150758126 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.18200E-01 ---------------------------------------------------------- RMS of difference density = 5.496D-06 SCF energy change = -1.305D+00 Free energy change = -1.306D+00 new damping factor = 0.200 +--------------------------------------------------+ | KINETIC ENERGY = 62247.9338824974 | | COULOMB ENERGY = -120246.0044565499 | | EXCH. & CORR. ENERGY = -4489.1826004023 | |==================================================| | TOTAL ENERGY = -62487.2531744549 | | T*S = -0.0014528564 | | FREE ENERGY = -62487.2546273113 | | ENERGY (sigma->0) = -62487.2539008831 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 9 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000955 Numerical integration of the XC term: Number of electrons = 3024.19365146840482 Norm of current diis error = 7.236D-01 ------------------ Fractional Occupations ---------------- Fermi level = -0.1783325025 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.24084E-01 ---------------------------------------------------------- RMS of difference density = 3.057D-06 SCF energy change = -5.341D-01 Free energy change = -5.326D-01 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62245.5278641899 | | COULOMB ENERGY = -120244.0675457306 | | EXCH. & CORR. ENERGY = -4489.2475767411 | |==================================================| | TOTAL ENERGY = -62487.7872582819 | | T*S = -0.0000000000 | | FREE ENERGY = -62487.7872582819 | | ENERGY (sigma->0) = -62487.7872582819 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 10 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000001819 Numerical integration of the XC term: Number of electrons = 3024.19284660750782 Norm of current diis error = 6.654D-01 ------------------ Fractional Occupations ---------------- Fermi level = -0.1944016464 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.25979E-01 ---------------------------------------------------------- RMS of difference density = 1.689D-06 SCF energy change = -1.672D-01 Free energy change = -1.672D-01 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.9748695533 | | COULOMB ENERGY = -120243.6262620799 | | EXCH. & CORR. ENERGY = -4489.3030425016 | |==================================================| | TOTAL ENERGY = -62487.9544350282 | | T*S = -0.0000000000 | | FREE ENERGY = -62487.9544350282 | | ENERGY (sigma->0) = -62487.9544350282 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 11 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000001410 Numerical integration of the XC term: Number of electrons = 3024.19253446885068 Norm of current diis error = 5.458D-01 ------------------ Fractional Occupations ---------------- Fermi level = -0.1842505967 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.28954E-01 ---------------------------------------------------------- RMS of difference density = 1.087D-06 SCF energy change = -6.681D-02 Free energy change = -6.681D-02 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.9500029181 | | COULOMB ENERGY = -120243.6325826310 | | EXCH. & CORR. ENERGY = -4489.3386702439 | |==================================================| | TOTAL ENERGY = -62488.0212499568 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0212499568 | | ENERGY (sigma->0) = -62488.0212499568 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 12 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000546 Numerical integration of the XC term: Number of electrons = 3024.19235384578951 Norm of current diis error = 4.543D-01 ------------------ Fractional Occupations ---------------- Fermi level = -0.1827696074 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.30806E-01 ---------------------------------------------------------- RMS of difference density = 7.697D-07 SCF energy change = -2.690D-02 Free energy change = -2.690D-02 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.9463454111 | | COULOMB ENERGY = -120243.6378639936 | | EXCH. & CORR. ENERGY = -4489.3566278002 | |==================================================| | TOTAL ENERGY = -62488.0481463828 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0481463828 | | ENERGY (sigma->0) = -62488.0481463828 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 13 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000273 Numerical integration of the XC term: Number of electrons = 3024.19230795118528 Norm of current diis error = 2.229D-01 ------------------ Fractional Occupations ---------------- Fermi level = -0.1864447897 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.31959E-01 ---------------------------------------------------------- RMS of difference density = 4.744D-07 SCF energy change = -2.374D-02 Free energy change = -2.374D-02 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.8835665197 | | COULOMB ENERGY = -120243.5983975455 | | EXCH. & CORR. ENERGY = -4489.3570539132 | |==================================================| | TOTAL ENERGY = -62488.0718849391 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0718849391 | | ENERGY (sigma->0) = -62488.0718849391 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 14 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999818 Numerical integration of the XC term: Number of electrons = 3024.19231745318029 Norm of current diis error = 1.020D-01 ------------------ Fractional Occupations ---------------- Fermi level = -0.1842398517 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32273E-01 ---------------------------------------------------------- RMS of difference density = 2.710D-07 SCF energy change = -6.818D-03 Free energy change = -6.818D-03 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.8044769298 | | COULOMB ENERGY = -120243.5316618420 | | EXCH. & CORR. ENERGY = -4489.3515182348 | |==================================================| | TOTAL ENERGY = -62488.0787031471 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0787031471 | | ENERGY (sigma->0) = -62488.0787031471 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 15 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000091 Numerical integration of the XC term: Number of electrons = 3024.19232506875778 Norm of current diis error = 6.848D-02 ------------------ Fractional Occupations ---------------- Fermi level = -0.1858421103 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32416E-01 ---------------------------------------------------------- RMS of difference density = 1.459D-07 SCF energy change = -1.532D-03 Free energy change = -1.532D-03 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7751199261 | | COULOMB ENERGY = -120243.5060434304 | | EXCH. & CORR. ENERGY = -4489.3493116649 | |==================================================| | TOTAL ENERGY = -62488.0802351692 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0802351692 | | ENERGY (sigma->0) = -62488.0802351692 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 16 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999500 Numerical integration of the XC term: Number of electrons = 3024.19232437960181 Norm of current diis error = 6.328D-02 ------------------ Fractional Occupations ---------------- Fermi level = -0.1852388371 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32546E-01 ---------------------------------------------------------- RMS of difference density = 9.932D-08 SCF energy change = -5.105D-04 Free energy change = -5.105D-04 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7757745513 | | COULOMB ENERGY = -120243.5068792626 | | EXCH. & CORR. ENERGY = -4489.3496409467 | |==================================================| | TOTAL ENERGY = -62488.0807456581 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0807456581 | | ENERGY (sigma->0) = -62488.0807456581 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 17 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999545 Numerical integration of the XC term: Number of electrons = 3024.19232184199336 Norm of current diis error = 2.291D-02 ------------------ Fractional Occupations ---------------- Fermi level = -0.1854753206 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32618E-01 ---------------------------------------------------------- RMS of difference density = 6.415D-08 SCF energy change = -5.799D-04 Free energy change = -5.799D-04 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7781844898 | | COULOMB ENERGY = -120243.5094151907 | | EXCH. & CORR. ENERGY = -4489.3500948246 | |==================================================| | TOTAL ENERGY = -62488.0813255254 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0813255254 | | ENERGY (sigma->0) = -62488.0813255254 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 18 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999545 Numerical integration of the XC term: Number of electrons = 3024.19231970972260 Norm of current diis error = 2.156D-02 ------------------ Fractional Occupations ---------------- Fermi level = -0.1853247681 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32643E-01 ---------------------------------------------------------- RMS of difference density = 3.900D-08 SCF energy change = -9.675D-05 Free energy change = -9.675D-05 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7819248897 | | COULOMB ENERGY = -120243.5127826408 | | EXCH. & CORR. ENERGY = -4489.3505645291 | |==================================================| | TOTAL ENERGY = -62488.0814222801 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0814222801 | | ENERGY (sigma->0) = -62488.0814222801 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 19 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999454 Numerical integration of the XC term: Number of electrons = 3024.19231875767491 Norm of current diis error = 1.217D-02 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849948732 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32655E-01 ---------------------------------------------------------- RMS of difference density = 2.653D-08 SCF energy change = -8.425D-05 Free energy change = -8.425D-05 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7818650354 | | COULOMB ENERGY = -120243.5127249770 | | EXCH. & CORR. ENERGY = -4489.3506465857 | |==================================================| | TOTAL ENERGY = -62488.0815065274 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815065274 | | ENERGY (sigma->0) = -62488.0815065274 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 20 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999454 Numerical integration of the XC term: Number of electrons = 3024.19231843646821 Norm of current diis error = 1.198D-02 ------------------ Fractional Occupations ---------------- Fermi level = -0.1851449396 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32665E-01 ---------------------------------------------------------- RMS of difference density = 1.968D-08 SCF energy change = -2.489D-05 Free energy change = -2.489D-05 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7809573500 | | COULOMB ENERGY = -120243.5118774697 | | EXCH. & CORR. ENERGY = -4489.3506112972 | |==================================================| | TOTAL ENERGY = -62488.0815314170 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815314170 | | ENERGY (sigma->0) = -62488.0815314170 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 21 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000091 Numerical integration of the XC term: Number of electrons = 3024.19231823980999 Norm of current diis error = 6.224D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1851024393 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32669E-01 ---------------------------------------------------------- RMS of difference density = 1.399D-08 SCF energy change = -2.523D-05 Free energy change = -2.523D-05 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7806179197 | | COULOMB ENERGY = -120243.5115706213 | | EXCH. & CORR. ENERGY = -4489.3506039493 | |==================================================| | TOTAL ENERGY = -62488.0815566509 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815566509 | | ENERGY (sigma->0) = -62488.0815566509 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 22 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999682 Numerical integration of the XC term: Number of electrons = 3024.19231813928127 Norm of current diis error = 4.862D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849756317 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32671E-01 ---------------------------------------------------------- RMS of difference density = 9.383D-09 SCF energy change = -9.171D-06 Free energy change = -9.171D-06 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7804839783 | | COULOMB ENERGY = -120243.5114469565 | | EXCH. & CORR. ENERGY = -4489.3506028435 | |==================================================| | TOTAL ENERGY = -62488.0815658217 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815658217 | | ENERGY (sigma->0) = -62488.0815658217 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 23 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999682 Numerical integration of the XC term: Number of electrons = 3024.19231805730033 Norm of current diis error = 5.679D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1850078324 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32673E-01 ---------------------------------------------------------- RMS of difference density = 7.995D-09 SCF energy change = -3.011D-06 Free energy change = -3.011D-06 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805324039 | | COULOMB ENERGY = -120243.5114882477 | | EXCH. & CORR. ENERGY = -4489.3506129888 | |==================================================| | TOTAL ENERGY = -62488.0815688325 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815688325 | | ENERGY (sigma->0) = -62488.0815688325 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 24 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000045 Numerical integration of the XC term: Number of electrons = 3024.19231799606268 Norm of current diis error = 2.639D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1850610222 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32674E-01 ---------------------------------------------------------- RMS of difference density = 5.708D-09 SCF energy change = -5.297D-06 Free energy change = -5.297D-06 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805348683 | | COULOMB ENERGY = -120243.5114914812 | | EXCH. & CORR. ENERGY = -4489.3506175170 | |==================================================| | TOTAL ENERGY = -62488.0815741299 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815741299 | | ENERGY (sigma->0) = -62488.0815741299 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 25 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999454 Numerical integration of the XC term: Number of electrons = 3024.19231796931126 Norm of current diis error = 4.328D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1850094103 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32675E-01 ---------------------------------------------------------- RMS of difference density = 5.055D-09 SCF energy change = 4.410D-08 Free energy change = 4.410D-08 new damping factor = 0.200 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805120578 | | COULOMB ENERGY = -120243.5114684477 | | EXCH. & CORR. ENERGY = -4489.3506176959 | |==================================================| | TOTAL ENERGY = -62488.0815740858 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815740858 | | ENERGY (sigma->0) = -62488.0815740858 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 26 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000227 Numerical integration of the XC term: Number of electrons = 3024.19231794776078 Norm of current diis error = 2.795D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849778073 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32675E-01 ---------------------------------------------------------- RMS of difference density = 3.301D-09 SCF energy change = -2.025D-06 Free energy change = -2.025D-06 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805107043 | | COULOMB ENERGY = -120243.5114677399 | | EXCH. & CORR. ENERGY = -4489.3506190750 | |==================================================| | TOTAL ENERGY = -62488.0815761107 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815761107 | | ENERGY (sigma->0) = -62488.0815761107 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 27 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000318 Numerical integration of the XC term: Number of electrons = 3024.19231793482686 Norm of current diis error = 1.417D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1850005932 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32676E-01 ---------------------------------------------------------- RMS of difference density = 2.855D-09 SCF energy change = -1.133D-06 Free energy change = -1.133D-06 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805100980 | | COULOMB ENERGY = -120243.5114674792 | | EXCH. & CORR. ENERGY = -4489.3506198630 | |==================================================| | TOTAL ENERGY = -62488.0815772441 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815772441 | | ENERGY (sigma->0) = -62488.0815772441 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 28 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999636 Numerical integration of the XC term: Number of electrons = 3024.19231792965411 Norm of current diis error = 2.346D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1850040668 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32676E-01 ---------------------------------------------------------- RMS of difference density = 2.570D-09 SCF energy change = 1.527D-07 Free energy change = 1.527D-07 new damping factor = 0.200 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805053976 | | COULOMB ENERGY = -120243.5114626661 | | EXCH. & CORR. ENERGY = -4489.3506198229 | |==================================================| | TOTAL ENERGY = -62488.0815770914 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815770914 | | ENERGY (sigma->0) = -62488.0815770914 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 29 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000227 Numerical integration of the XC term: Number of electrons = 3024.19231792439996 Norm of current diis error = 1.352D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1850085790 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32676E-01 ---------------------------------------------------------- RMS of difference density = 1.435D-09 SCF energy change = -5.977D-07 Free energy change = -5.977D-07 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805069501 | | COULOMB ENERGY = -120243.5114643686 | | EXCH. & CORR. ENERGY = -4489.3506202707 | |==================================================| | TOTAL ENERGY = -62488.0815776891 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815776891 | | ENERGY (sigma->0) = -62488.0815776891 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 30 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000136 Numerical integration of the XC term: Number of electrons = 3024.19231792170831 Norm of current diis error = 7.316D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849771205 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32676E-01 ---------------------------------------------------------- RMS of difference density = 1.318D-09 SCF energy change = -2.345D-07 Free energy change = -2.345D-07 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805063186 | | COULOMB ENERGY = -120243.5114638731 | | EXCH. & CORR. ENERGY = -4489.3506203692 | |==================================================| | TOTAL ENERGY = -62488.0815779236 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815779236 | | ENERGY (sigma->0) = -62488.0815779236 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 31 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999682 Numerical integration of the XC term: Number of electrons = 3024.19231791995571 Norm of current diis error = 1.027D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849923188 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32676E-01 ---------------------------------------------------------- RMS of difference density = 1.153D-09 SCF energy change = 1.029D-08 Free energy change = 1.029D-08 new damping factor = 0.200 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805069476 | | COULOMB ENERGY = -120243.5114643201 | | EXCH. & CORR. ENERGY = -4489.3506205408 | |==================================================| | TOTAL ENERGY = -62488.0815779133 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815779133 | | ENERGY (sigma->0) = -62488.0815779133 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 32 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000227 Numerical integration of the XC term: Number of electrons = 3024.19231791847733 Norm of current diis error = 5.720D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849959206 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32677E-01 ---------------------------------------------------------- RMS of difference density = 7.473D-10 SCF energy change = -1.247D-07 Free energy change = -1.247D-07 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805075223 | | COULOMB ENERGY = -120243.5114648975 | | EXCH. & CORR. ENERGY = -4489.3506206628 | |==================================================| | TOTAL ENERGY = -62488.0815780380 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815780380 | | ENERGY (sigma->0) = -62488.0815780380 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 33 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999727 Numerical integration of the XC term: Number of electrons = 3024.19231791805896 Norm of current diis error = 6.050D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849849450 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32677E-01 ---------------------------------------------------------- RMS of difference density = 6.961D-10 SCF energy change = -7.713D-09 Free energy change = -7.713D-09 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805065670 | | COULOMB ENERGY = -120243.5114640072 | | EXCH. & CORR. ENERGY = -4489.3506206055 | |==================================================| | TOTAL ENERGY = -62488.0815780457 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815780457 | | ENERGY (sigma->0) = -62488.0815780457 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 34 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999864 Numerical integration of the XC term: Number of electrons = 3024.19231791751508 Norm of current diis error = 7.083D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849891763 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32677E-01 ---------------------------------------------------------- RMS of difference density = 8.319D-10 SCF energy change = 2.095D-09 Free energy change = 2.095D-09 new damping factor = 0.200 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805068594 | | COULOMB ENERGY = -120243.5114642531 | | EXCH. & CORR. ENERGY = -4489.3506206499 | |==================================================| | TOTAL ENERGY = -62488.0815780436 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815780436 | | ENERGY (sigma->0) = -62488.0815780436 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 35 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999955 Numerical integration of the XC term: Number of electrons = 3024.19231791718721 Norm of current diis error = 4.280D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849913809 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32677E-01 ---------------------------------------------------------- RMS of difference density = 4.387D-10 SCF energy change = -3.682D-08 Free energy change = -3.682D-08 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805070445 | | COULOMB ENERGY = -120243.5114644356 | | EXCH. & CORR. ENERGY = -4489.3506206894 | |==================================================| | TOTAL ENERGY = -62488.0815780804 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815780804 | | ENERGY (sigma->0) = -62488.0815780804 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 36 | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999909 Numerical integration of the XC term: Number of electrons = 3024.19231791702032 Norm of current diis error = 2.574D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849986629 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32677E-01 ---------------------------------------------------------- RMS of difference density = 3.893D-10 SCF energy change = -1.578D-08 Free energy change = -1.578D-08 new damping factor = 0.100 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805069872 | | COULOMB ENERGY = -120243.5114643909 | | EXCH. & CORR. ENERGY = -4489.3506206925 | |==================================================| | TOTAL ENERGY = -62488.0815780962 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815780962 | | ENERGY (sigma->0) = -62488.0815780962 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF iteration 37 | +--------------------------------------------------+ Number of electrons from P*S = 3024.00000000000091 Numerical integration of the XC term: Number of electrons = 3024.19231791700849 Norm of current diis error = 3.326D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849878292 Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.32677E-01 ---------------------------------------------------------- RMS of difference density = 3.744D-10 SCF energy change = -7.276D-12 Free energy change = -7.276D-12 new damping factor = 0.200 +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805069070 | | COULOMB ENERGY = -120243.5114643127 | | EXCH. & CORR. ENERGY = -4489.3506206906 | |==================================================| | TOTAL ENERGY = -62488.0815780962 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815780962 | | ENERGY (sigma->0) = -62488.0815780962 | +--------------------------------------------------+ +--------------------------------------------------+ | SCF converged - final SCF iteration | +--------------------------------------------------+ Number of electrons from P*S = 3023.99999999999727 Numerical integration of the XC term: Number of electrons = 3024.19231791686116 SCF converged within 37 cycles. +--------------------------------------------------+ | FINAL ENERGIES | +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805069386 | | COULOMB ENERGY = -120243.5114643499 | | EXCH. & CORR. ENERGY = -4489.3506206965 | |==================================================| | TOTAL ENERGY = -62488.0815781078 | | T*S = -0.0000000000 | | FREE ENERGY = -62488.0815781078 | | ENERGY (sigma->0) = -62488.0815781078 | +--------------------------------------------------+ ------------------ Fermi Level Statistics ---------------- Lowest unoccupied band = -0.157293 Highest occupied band = -0.189970 Band gap = 0.032677 Band gap middle = -0.173631 Fermi level = -0.184988 ---------------------------------------------------------- : there is no data group $energy : $end is missing orbitals $scfmo will be written to file mos Translation projected out of the gradient vector *** cartesian gradients written onto *** ------------------------------------------------------------------------ RIPER profiling cpu wall ratio ------------------------------------------------------------------------ module sec % sec % ------------------------------------------------------------------------ RIPER 442128.9 100.00 42424.6 100.00 10.4 BANDS init 755.4 0.17 158.5 0.37 4.8 DFT grid setup 939.4 0.21 90.2 0.21 10.4 DFT system grid 930.2 0.21 81.4 0.19 11.4 PQ matrix 938.5 0.21 85.4 0.20 11.0 PQ Cholesky 797.7 0.18 71.9 0.17 11.1 SCF 429799.7 97.21 41257.0 97.25 10.4 SCF looop 429243.1 97.09 41184.3 97.08 10.4 XC matrix 31821.4 7.20 2671.5 6.30 11.9 Coulomb total 349660.7 79.09 29322.3 69.12 11.9 gamma vector 170165.5 38.49 14272.1 33.64 11.9 gamma CFF 530.6 0.12 44.5 0.10 11.9 gamma CNF FF 6582.3 1.49 552.3 1.30 11.9 gamma CNF FF mom 711.2 0.16 59.6 0.14 11.9 gamma CNF FF p. 2 5763.6 1.30 483.6 1.14 11.9 gamma CNF NF 162980.7 36.86 13669.4 32.22 11.9 gamma CNF NF p. 1 159704.6 36.12 13394.8 31.57 11.9 gamma CNF NF p. 2 3276.1 0.74 274.6 0.65 11.9 Coulomb matrix 179470.3 40.59 15048.0 35.47 11.9 jmat CFF 535.8 0.12 44.9 0.11 11.9 jmat CNF FF 6336.4 1.43 530.9 1.25 11.9 jmat CNF FF p. 2 5760.0 1.30 482.6 1.14 11.9 jmat CNF NF 168883.1 38.20 14160.9 33.38 11.9 elec. en. aux 3672.4 0.83 307.8 0.73 11.9 DIIS 791.3 0.18 75.3 0.18 10.5 SCF solve 32654.8 7.39 6697.8 15.79 4.9 D build 9683.3 2.19 1944.2 4.58 5.0 MO dump 4743.5 1.07 482.8 1.14 9.8 Gradient 9670.8 2.19 813.5 1.92 11.9 grad XC 1116.4 0.25 93.2 0.22 12.0 grad Coulomb 8506.2 1.92 711.1 1.68 12.0 grad FF CNF 557.9 0.13 48.1 0.11 11.6 grad NF CNF 7873.9 1.78 656.6 1.55 12.0 CNF NF drhoaux 6942.9 1.57 579.0 1.36 12.0 CNF NF drhonuc 827.1 0.19 69.0 0.16 12.0 ------------------------------------------------------------------------ sum 2646145.8 598.50 243013.8 572.81 10.9 ------------------------------------------------------------------------ ------------------------------------------------------------------------ total cpu-time : 5 days 2 hours 48 minutes and 49 seconds total wall-time : 11 hours 47 minutes and 5 seconds ------------------------------------------------------------------------ **** riper : all done **** 2019-03-24 12:48:27.712 phonopy-2.13.1/example/Si-abinit/000077500000000000000000000000001420207747400165535ustar00rootroot00000000000000phonopy-2.13.1/example/Si-abinit/README000066400000000000000000000014501420207747400174330ustar00rootroot00000000000000This is an example of Abinit interface. To create supercells with displacements: % phonopy --abinit -c Si.in -d --dim="2 2 2" A perfect 2x2x2 supercell (supercell.in) and one 2x2x2 supercells (supercell-xxx.in) of the conventional unit cell written in Si.in are created. In addition, disp.yaml file is created. After force calculation with the crystal structure in supercell-001.in, it is needed to create FORCE_SETS file by % phonopy --abinit -f supercell-001.out Here .out files are supposed to contain the forces on atoms calculated by Abinit and filenames can be chosen freely. The disp.yaml file has to be put in the current directory. Now you can run phonon calculation, e.g., % phonopy --abinit -c Si.in -p --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/2 1/2 0 0 0 1/2 0 1/2" phonopy-2.13.1/example/Si-abinit/Si.in000066400000000000000000000014121420207747400174540ustar00rootroot00000000000000paral_kgb 1 ecut 500 eV pawecutdg 1500 eV ngkpt 4 4 4 occopt 7 tsmear 0.01 # nstep 3 tolvrs 1.0d-10 # iscf 5 # optcell 2 # ecutsm 1e-7 # ionmov 3 # ntime 20 acell 3*5.4661639157319968 Angstrom rprim 1 0 0 0 1 0 0 0 1 ntypat 1 znucl 14 natom 8 typat 1 1 1 1 1 1 1 1 xred 0.8750000000000000 0.8750000000000000 0.8750000000000000 0.8750000000000000 0.3750000000000000 0.3750000000000000 0.3750000000000000 0.8750000000000000 0.3750000000000000 0.3750000000000000 0.3750000000000000 0.8750000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 chkprim 0 phonopy-2.13.1/example/Si-abinit/disp.yaml000066400000000000000000000141511420207747400204000ustar00rootroot00000000000000natom: 64 displacements: - atom: 1 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0200000000000000, 0.0000000000000000, 0.0000000000000000 ] lattice: - [ 20.659105641913271, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 20.659105641913271, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 20.659105641913271 ] atoms: - symbol: Si # 1 position: [ 0.43750000000000, 0.43750000000000, 0.43750000000000 ] - symbol: Si # 2 position: [ 0.93750000000000, 0.43750000000000, 0.43750000000000 ] - symbol: Si # 3 position: [ 0.43750000000000, 0.93750000000000, 0.43750000000000 ] - symbol: Si # 4 position: [ 0.93750000000000, 0.93750000000000, 0.43750000000000 ] - symbol: Si # 5 position: [ 0.43750000000000, 0.43750000000000, 0.93750000000000 ] - symbol: Si # 6 position: [ 0.93750000000000, 0.43750000000000, 0.93750000000000 ] - symbol: Si # 7 position: [ 0.43750000000000, 0.93750000000000, 0.93750000000000 ] - symbol: Si # 8 position: [ 0.93750000000000, 0.93750000000000, 0.93750000000000 ] - symbol: Si # 9 position: [ 0.43750000000000, 0.18750000000000, 0.18750000000000 ] - symbol: Si # 10 position: [ 0.93750000000000, 0.18750000000000, 0.18750000000000 ] - symbol: Si # 11 position: [ 0.43750000000000, 0.68750000000000, 0.18750000000000 ] - symbol: Si # 12 position: [ 0.93750000000000, 0.68750000000000, 0.18750000000000 ] - symbol: Si # 13 position: [ 0.43750000000000, 0.18750000000000, 0.68750000000000 ] - symbol: Si # 14 position: [ 0.93750000000000, 0.18750000000000, 0.68750000000000 ] - symbol: Si # 15 position: [ 0.43750000000000, 0.68750000000000, 0.68750000000000 ] - symbol: Si # 16 position: [ 0.93750000000000, 0.68750000000000, 0.68750000000000 ] - symbol: Si # 17 position: [ 0.18750000000000, 0.43750000000000, 0.18750000000000 ] - symbol: Si # 18 position: [ 0.68750000000000, 0.43750000000000, 0.18750000000000 ] - symbol: Si # 19 position: [ 0.18750000000000, 0.93750000000000, 0.18750000000000 ] - symbol: Si # 20 position: [ 0.68750000000000, 0.93750000000000, 0.18750000000000 ] - symbol: Si # 21 position: [ 0.18750000000000, 0.43750000000000, 0.68750000000000 ] - symbol: Si # 22 position: [ 0.68750000000000, 0.43750000000000, 0.68750000000000 ] - symbol: Si # 23 position: [ 0.18750000000000, 0.93750000000000, 0.68750000000000 ] - symbol: Si # 24 position: [ 0.68750000000000, 0.93750000000000, 0.68750000000000 ] - symbol: Si # 25 position: [ 0.18750000000000, 0.18750000000000, 0.43750000000000 ] - symbol: Si # 26 position: [ 0.68750000000000, 0.18750000000000, 0.43750000000000 ] - symbol: Si # 27 position: [ 0.18750000000000, 0.68750000000000, 0.43750000000000 ] - symbol: Si # 28 position: [ 0.68750000000000, 0.68750000000000, 0.43750000000000 ] - symbol: Si # 29 position: [ 0.18750000000000, 0.18750000000000, 0.93750000000000 ] - symbol: Si # 30 position: [ 0.68750000000000, 0.18750000000000, 0.93750000000000 ] - symbol: Si # 31 position: [ 0.18750000000000, 0.68750000000000, 0.93750000000000 ] - symbol: Si # 32 position: [ 0.68750000000000, 0.68750000000000, 0.93750000000000 ] - symbol: Si # 33 position: [ 0.06250000000000, 0.06250000000000, 0.06250000000000 ] - symbol: Si # 34 position: [ 0.56250000000000, 0.06250000000000, 0.06250000000000 ] - symbol: Si # 35 position: [ 0.06250000000000, 0.56250000000000, 0.06250000000000 ] - symbol: Si # 36 position: [ 0.56250000000000, 0.56250000000000, 0.06250000000000 ] - symbol: Si # 37 position: [ 0.06250000000000, 0.06250000000000, 0.56250000000000 ] - symbol: Si # 38 position: [ 0.56250000000000, 0.06250000000000, 0.56250000000000 ] - symbol: Si # 39 position: [ 0.06250000000000, 0.56250000000000, 0.56250000000000 ] - symbol: Si # 40 position: [ 0.56250000000000, 0.56250000000000, 0.56250000000000 ] - symbol: Si # 41 position: [ 0.06250000000000, 0.31250000000000, 0.31250000000000 ] - symbol: Si # 42 position: [ 0.56250000000000, 0.31250000000000, 0.31250000000000 ] - symbol: Si # 43 position: [ 0.06250000000000, 0.81250000000000, 0.31250000000000 ] - symbol: Si # 44 position: [ 0.56250000000000, 0.81250000000000, 0.31250000000000 ] - symbol: Si # 45 position: [ 0.06250000000000, 0.31250000000000, 0.81250000000000 ] - symbol: Si # 46 position: [ 0.56250000000000, 0.31250000000000, 0.81250000000000 ] - symbol: Si # 47 position: [ 0.06250000000000, 0.81250000000000, 0.81250000000000 ] - symbol: Si # 48 position: [ 0.56250000000000, 0.81250000000000, 0.81250000000000 ] - symbol: Si # 49 position: [ 0.31250000000000, 0.06250000000000, 0.31250000000000 ] - symbol: Si # 50 position: [ 0.81250000000000, 0.06250000000000, 0.31250000000000 ] - symbol: Si # 51 position: [ 0.31250000000000, 0.56250000000000, 0.31250000000000 ] - symbol: Si # 52 position: [ 0.81250000000000, 0.56250000000000, 0.31250000000000 ] - symbol: Si # 53 position: [ 0.31250000000000, 0.06250000000000, 0.81250000000000 ] - symbol: Si # 54 position: [ 0.81250000000000, 0.06250000000000, 0.81250000000000 ] - symbol: Si # 55 position: [ 0.31250000000000, 0.56250000000000, 0.81250000000000 ] - symbol: Si # 56 position: [ 0.81250000000000, 0.56250000000000, 0.81250000000000 ] - symbol: Si # 57 position: [ 0.31250000000000, 0.31250000000000, 0.06250000000000 ] - symbol: Si # 58 position: [ 0.81250000000000, 0.31250000000000, 0.06250000000000 ] - symbol: Si # 59 position: [ 0.31250000000000, 0.81250000000000, 0.06250000000000 ] - symbol: Si # 60 position: [ 0.81250000000000, 0.81250000000000, 0.06250000000000 ] - symbol: Si # 61 position: [ 0.31250000000000, 0.31250000000000, 0.56250000000000 ] - symbol: Si # 62 position: [ 0.81250000000000, 0.31250000000000, 0.56250000000000 ] - symbol: Si # 63 position: [ 0.31250000000000, 0.81250000000000, 0.56250000000000 ] - symbol: Si # 64 position: [ 0.81250000000000, 0.81250000000000, 0.56250000000000 ] phonopy-2.13.1/example/Si-abinit/supercell-001.out000066400000000000000000003025251420207747400216070ustar00rootroot00000000000000 .Version 7.8.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu4.8 computer) .Copyright (C) 1998-2014 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Thu 30 Oct 2014. - ( at 11h51 ) - input file -> Si.in - output file -> Si.out - root for input files -> Sii - root for output files -> Sio Symmetries : space group Cm m 2 (# 35); Bravais oC (1-face-center ortho.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 17 xclevel = 2 lmnmax = 18 lnmax = 6 mband = 160 mffmem = 1 P mgfft = 80 mkmem = 2 mpssoang= 3 mpw = 2075 mqgrid = 6905 natom = 64 nfft = 512000 nkpt = 2 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 1 occopt = 7 Pmy_natom= 4 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 144 nfftf = 2985984 ================================================================================ P This job should need less than 859.904 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 10.134 Mbytes ; DEN or POT disk file : 22.783 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- accesswff 1 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 2.80855000E+01 ecut 1.83746627E+01 Hartree - fftalg 112 fft_opt_lob 2 iprcch 6 ixc 11 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 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occopt 7 paral_kgb 1 pawecutdg 5.51239881E+01 Hartree rprim 2.0659105642E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0659105642E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0659105642E+01 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 35 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.1250000 -0.1250000 0.0000000 0.0000000 0.0000000 0.0000000 -0.1250000 -0.1250000 tolvrs 1.00000000E-12 tsmear 1.00000000E-02 Hartree typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 useylm 1 wfoptalg 14 wtk 0.50000 0.50000 xangst 4.7934769810E+00 4.7828934368E+00 4.7828934368E+00 1.0249057365E+01 4.7828934368E+00 4.7828934368E+00 4.7828934368E+00 1.0249057365E+01 4.7828934368E+00 1.0249057365E+01 1.0249057365E+01 4.7828934368E+00 4.7828934368E+00 4.7828934368E+00 1.0249057365E+01 1.0249057365E+01 4.7828934368E+00 1.0249057365E+01 4.7828934368E+00 1.0249057365E+01 1.0249057365E+01 1.0249057365E+01 1.0249057365E+01 1.0249057365E+01 4.7828934368E+00 2.0498114729E+00 2.0498114729E+00 1.0249057365E+01 2.0498114729E+00 2.0498114729E+00 4.7828934368E+00 7.5159754007E+00 2.0498114729E+00 1.0249057365E+01 7.5159754007E+00 2.0498114729E+00 4.7828934368E+00 2.0498114729E+00 7.5159754007E+00 1.0249057365E+01 2.0498114729E+00 7.5159754007E+00 4.7828934368E+00 7.5159754007E+00 7.5159754007E+00 1.0249057365E+01 7.5159754007E+00 7.5159754007E+00 2.0498114729E+00 4.7828934368E+00 2.0498114729E+00 7.5159754007E+00 4.7828934368E+00 2.0498114729E+00 2.0498114729E+00 1.0249057365E+01 2.0498114729E+00 7.5159754007E+00 1.0249057365E+01 2.0498114729E+00 2.0498114729E+00 4.7828934368E+00 7.5159754007E+00 7.5159754007E+00 4.7828934368E+00 7.5159754007E+00 2.0498114729E+00 1.0249057365E+01 7.5159754007E+00 7.5159754007E+00 1.0249057365E+01 7.5159754007E+00 2.0498114729E+00 2.0498114729E+00 4.7828934368E+00 7.5159754007E+00 2.0498114729E+00 4.7828934368E+00 2.0498114729E+00 7.5159754007E+00 4.7828934368E+00 7.5159754007E+00 7.5159754007E+00 4.7828934368E+00 2.0498114729E+00 2.0498114729E+00 1.0249057365E+01 7.5159754007E+00 2.0498114729E+00 1.0249057365E+01 2.0498114729E+00 7.5159754007E+00 1.0249057365E+01 7.5159754007E+00 7.5159754007E+00 1.0249057365E+01 6.8327049097E-01 6.8327049097E-01 6.8327049097E-01 6.1494344187E+00 6.8327049097E-01 6.8327049097E-01 6.8327049097E-01 6.1494344187E+00 6.8327049097E-01 6.1494344187E+00 6.1494344187E+00 6.8327049097E-01 6.8327049097E-01 6.8327049097E-01 6.1494344187E+00 6.1494344187E+00 6.8327049097E-01 6.1494344187E+00 6.8327049097E-01 6.1494344187E+00 6.1494344187E+00 6.1494344187E+00 6.1494344187E+00 6.1494344187E+00 6.8327049097E-01 3.4163524549E+00 3.4163524549E+00 6.1494344187E+00 3.4163524549E+00 3.4163524549E+00 6.8327049097E-01 8.8825163826E+00 3.4163524549E+00 6.1494344187E+00 8.8825163826E+00 3.4163524549E+00 6.8327049097E-01 3.4163524549E+00 8.8825163826E+00 6.1494344187E+00 3.4163524549E+00 8.8825163826E+00 6.8327049097E-01 8.8825163826E+00 8.8825163826E+00 6.1494344187E+00 8.8825163826E+00 8.8825163826E+00 3.4163524549E+00 6.8327049097E-01 3.4163524549E+00 8.8825163826E+00 6.8327049097E-01 3.4163524549E+00 3.4163524549E+00 6.1494344187E+00 3.4163524549E+00 8.8825163826E+00 6.1494344187E+00 3.4163524549E+00 3.4163524549E+00 6.8327049097E-01 8.8825163826E+00 8.8825163826E+00 6.8327049097E-01 8.8825163826E+00 3.4163524549E+00 6.1494344187E+00 8.8825163826E+00 8.8825163826E+00 6.1494344187E+00 8.8825163826E+00 3.4163524549E+00 3.4163524549E+00 6.8327049097E-01 8.8825163826E+00 3.4163524549E+00 6.8327049097E-01 3.4163524549E+00 8.8825163826E+00 6.8327049097E-01 8.8825163826E+00 8.8825163826E+00 6.8327049097E-01 3.4163524549E+00 3.4163524549E+00 6.1494344187E+00 8.8825163826E+00 3.4163524549E+00 6.1494344187E+00 3.4163524549E+00 8.8825163826E+00 6.1494344187E+00 8.8825163826E+00 8.8825163826E+00 6.1494344187E+00 xcart 9.0583587183E+00 9.0383587183E+00 9.0383587183E+00 1.9367911539E+01 9.0383587183E+00 9.0383587183E+00 9.0383587183E+00 1.9367911539E+01 9.0383587183E+00 1.9367911539E+01 1.9367911539E+01 9.0383587183E+00 9.0383587183E+00 9.0383587183E+00 1.9367911539E+01 1.9367911539E+01 9.0383587183E+00 1.9367911539E+01 9.0383587183E+00 1.9367911539E+01 1.9367911539E+01 1.9367911539E+01 1.9367911539E+01 1.9367911539E+01 9.0383587183E+00 3.8735823079E+00 3.8735823079E+00 1.9367911539E+01 3.8735823079E+00 3.8735823079E+00 9.0383587183E+00 1.4203135129E+01 3.8735823079E+00 1.9367911539E+01 1.4203135129E+01 3.8735823079E+00 9.0383587183E+00 3.8735823079E+00 1.4203135129E+01 1.9367911539E+01 3.8735823079E+00 1.4203135129E+01 9.0383587183E+00 1.4203135129E+01 1.4203135129E+01 1.9367911539E+01 1.4203135129E+01 1.4203135129E+01 3.8735823079E+00 9.0383587183E+00 3.8735823079E+00 1.4203135129E+01 9.0383587183E+00 3.8735823079E+00 3.8735823079E+00 1.9367911539E+01 3.8735823079E+00 1.4203135129E+01 1.9367911539E+01 3.8735823079E+00 3.8735823079E+00 9.0383587183E+00 1.4203135129E+01 1.4203135129E+01 9.0383587183E+00 1.4203135129E+01 3.8735823079E+00 1.9367911539E+01 1.4203135129E+01 1.4203135129E+01 1.9367911539E+01 1.4203135129E+01 3.8735823079E+00 3.8735823079E+00 9.0383587183E+00 1.4203135129E+01 3.8735823079E+00 9.0383587183E+00 3.8735823079E+00 1.4203135129E+01 9.0383587183E+00 1.4203135129E+01 1.4203135129E+01 9.0383587183E+00 3.8735823079E+00 3.8735823079E+00 1.9367911539E+01 1.4203135129E+01 3.8735823079E+00 1.9367911539E+01 3.8735823079E+00 1.4203135129E+01 1.9367911539E+01 1.4203135129E+01 1.4203135129E+01 1.9367911539E+01 1.2911941026E+00 1.2911941026E+00 1.2911941026E+00 1.1620746924E+01 1.2911941026E+00 1.2911941026E+00 1.2911941026E+00 1.1620746924E+01 1.2911941026E+00 1.1620746924E+01 1.1620746924E+01 1.2911941026E+00 1.2911941026E+00 1.2911941026E+00 1.1620746924E+01 1.1620746924E+01 1.2911941026E+00 1.1620746924E+01 1.2911941026E+00 1.1620746924E+01 1.1620746924E+01 1.1620746924E+01 1.1620746924E+01 1.1620746924E+01 1.2911941026E+00 6.4559705131E+00 6.4559705131E+00 1.1620746924E+01 6.4559705131E+00 6.4559705131E+00 1.2911941026E+00 1.6785523334E+01 6.4559705131E+00 1.1620746924E+01 1.6785523334E+01 6.4559705131E+00 1.2911941026E+00 6.4559705131E+00 1.6785523334E+01 1.1620746924E+01 6.4559705131E+00 1.6785523334E+01 1.2911941026E+00 1.6785523334E+01 1.6785523334E+01 1.1620746924E+01 1.6785523334E+01 1.6785523334E+01 6.4559705131E+00 1.2911941026E+00 6.4559705131E+00 1.6785523334E+01 1.2911941026E+00 6.4559705131E+00 6.4559705131E+00 1.1620746924E+01 6.4559705131E+00 1.6785523334E+01 1.1620746924E+01 6.4559705131E+00 6.4559705131E+00 1.2911941026E+00 1.6785523334E+01 1.6785523334E+01 1.2911941026E+00 1.6785523334E+01 6.4559705131E+00 1.1620746924E+01 1.6785523334E+01 1.6785523334E+01 1.1620746924E+01 1.6785523334E+01 6.4559705131E+00 6.4559705131E+00 1.2911941026E+00 1.6785523334E+01 6.4559705131E+00 1.2911941026E+00 6.4559705131E+00 1.6785523334E+01 1.2911941026E+00 1.6785523334E+01 1.6785523334E+01 1.2911941026E+00 6.4559705131E+00 6.4559705131E+00 1.1620746924E+01 1.6785523334E+01 6.4559705131E+00 1.1620746924E+01 6.4559705131E+00 1.6785523334E+01 1.1620746924E+01 1.6785523334E+01 1.6785523334E+01 1.1620746924E+01 xred 4.3846809612E-01 4.3750000000E-01 4.3750000000E-01 9.3750000000E-01 4.3750000000E-01 4.3750000000E-01 4.3750000000E-01 9.3750000000E-01 4.3750000000E-01 9.3750000000E-01 9.3750000000E-01 4.3750000000E-01 4.3750000000E-01 4.3750000000E-01 9.3750000000E-01 9.3750000000E-01 4.3750000000E-01 9.3750000000E-01 4.3750000000E-01 9.3750000000E-01 9.3750000000E-01 9.3750000000E-01 9.3750000000E-01 9.3750000000E-01 4.3750000000E-01 1.8750000000E-01 1.8750000000E-01 9.3750000000E-01 1.8750000000E-01 1.8750000000E-01 4.3750000000E-01 6.8750000000E-01 1.8750000000E-01 9.3750000000E-01 6.8750000000E-01 1.8750000000E-01 4.3750000000E-01 1.8750000000E-01 6.8750000000E-01 9.3750000000E-01 1.8750000000E-01 6.8750000000E-01 4.3750000000E-01 6.8750000000E-01 6.8750000000E-01 9.3750000000E-01 6.8750000000E-01 6.8750000000E-01 1.8750000000E-01 4.3750000000E-01 1.8750000000E-01 6.8750000000E-01 4.3750000000E-01 1.8750000000E-01 1.8750000000E-01 9.3750000000E-01 1.8750000000E-01 6.8750000000E-01 9.3750000000E-01 1.8750000000E-01 1.8750000000E-01 4.3750000000E-01 6.8750000000E-01 6.8750000000E-01 4.3750000000E-01 6.8750000000E-01 1.8750000000E-01 9.3750000000E-01 6.8750000000E-01 6.8750000000E-01 9.3750000000E-01 6.8750000000E-01 1.8750000000E-01 1.8750000000E-01 4.3750000000E-01 6.8750000000E-01 1.8750000000E-01 4.3750000000E-01 1.8750000000E-01 6.8750000000E-01 4.3750000000E-01 6.8750000000E-01 6.8750000000E-01 4.3750000000E-01 1.8750000000E-01 1.8750000000E-01 9.3750000000E-01 6.8750000000E-01 1.8750000000E-01 9.3750000000E-01 1.8750000000E-01 6.8750000000E-01 9.3750000000E-01 6.8750000000E-01 6.8750000000E-01 9.3750000000E-01 6.2500000000E-02 6.2500000000E-02 6.2500000000E-02 5.6250000000E-01 6.2500000000E-02 6.2500000000E-02 6.2500000000E-02 5.6250000000E-01 6.2500000000E-02 5.6250000000E-01 5.6250000000E-01 6.2500000000E-02 6.2500000000E-02 6.2500000000E-02 5.6250000000E-01 5.6250000000E-01 6.2500000000E-02 5.6250000000E-01 6.2500000000E-02 5.6250000000E-01 5.6250000000E-01 5.6250000000E-01 5.6250000000E-01 5.6250000000E-01 6.2500000000E-02 3.1250000000E-01 3.1250000000E-01 5.6250000000E-01 3.1250000000E-01 3.1250000000E-01 6.2500000000E-02 8.1250000000E-01 3.1250000000E-01 5.6250000000E-01 8.1250000000E-01 3.1250000000E-01 6.2500000000E-02 3.1250000000E-01 8.1250000000E-01 5.6250000000E-01 3.1250000000E-01 8.1250000000E-01 6.2500000000E-02 8.1250000000E-01 8.1250000000E-01 5.6250000000E-01 8.1250000000E-01 8.1250000000E-01 3.1250000000E-01 6.2500000000E-02 3.1250000000E-01 8.1250000000E-01 6.2500000000E-02 3.1250000000E-01 3.1250000000E-01 5.6250000000E-01 3.1250000000E-01 8.1250000000E-01 5.6250000000E-01 3.1250000000E-01 3.1250000000E-01 6.2500000000E-02 8.1250000000E-01 8.1250000000E-01 6.2500000000E-02 8.1250000000E-01 3.1250000000E-01 5.6250000000E-01 8.1250000000E-01 8.1250000000E-01 5.6250000000E-01 8.1250000000E-01 3.1250000000E-01 3.1250000000E-01 6.2500000000E-02 8.1250000000E-01 3.1250000000E-01 6.2500000000E-02 3.1250000000E-01 8.1250000000E-01 6.2500000000E-02 8.1250000000E-01 8.1250000000E-01 6.2500000000E-02 3.1250000000E-01 3.1250000000E-01 5.6250000000E-01 8.1250000000E-01 3.1250000000E-01 5.6250000000E-01 3.1250000000E-01 8.1250000000E-01 5.6250000000E-01 8.1250000000E-01 8.1250000000E-01 5.6250000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 16 Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 20.6591056 0.0000000 0.0000000 G(1)= 0.0484048 0.0000000 0.0000000 R(2)= 0.0000000 20.6591056 0.0000000 G(2)= 0.0000000 0.0484048 0.0000000 R(3)= 0.0000000 0.0000000 20.6591056 G(3)= 0.0000000 0.0000000 0.0484048 Unit cell volume ucvol= 8.8172783E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80 ecut(hartree)= 18.375 => boxcut(ratio)= 2.00680 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 144 144 144 ecut(hartree)= 55.124 => boxcut(ratio)= 2.08553 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is si_pbe_v1_abinit.paw - pspatm: opening atomic psp file si_pbe_v1_abinit.paw - Si - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.4.0 - 14.00000 4.00000 20130513 znucl, zion, pspdat 7 11 2 0 617 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw4 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 1.72329509 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 617 , AA= 0.65134E-04 BB= 0.16667E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.65134E-04 BB= 0.16667E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 663 , AA= 0.65134E-04 BB= 0.16667E-01 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 717 , AA= 0.65134E-04 BB= 0.16667E-01 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 749 , AA= 0.65134E-04 BB= 0.16667E-01 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 pspatm: atomic psp has been read and splines computed 1.24186073E+05 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 160 bands with npw= 2075 for ikpt= 1 by node 0 P newkpt: treating 160 bands with npw= 2075 for ikpt= 2 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 2075.000 2075.000 ================================================================================ iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -255.29489857307 -2.553E+02 1.315E-03 1.313E+02 ETOT 2 -255.17182308931 1.231E-01 3.106E-04 2.143E+01 ETOT 3 -255.14055857922 3.126E-02 5.728E-05 3.738E-01 ETOT 4 -255.14424798947 -3.689E-03 5.903E-05 1.095E-02 ETOT 5 -255.14433743683 -8.945E-05 2.119E-05 7.551E-04 ETOT 6 -255.14435616591 -1.873E-05 1.827E-05 9.264E-06 ETOT 7 -255.14435604476 1.211E-07 7.540E-06 2.098E-07 ETOT 8 -255.14435604327 1.492E-09 5.336E-06 1.219E-08 ETOT 9 -255.14435604412 -8.462E-10 5.218E-06 1.671E-10 ETOT 10 -255.14435604497 -8.499E-10 3.850E-06 1.977E-11 ETOT 11 -255.14435604496 5.002E-12 3.459E-06 2.032E-12 ETOT 12 -255.14435604490 6.270E-11 2.670E-06 3.413E-13 At SCF step 12 nres2 = 3.41E-13 < tolvrs= 1.00E-12 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.30112467E-06 sigma(3 2)= -4.03044608E-07 sigma(2 2)= -5.30921822E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.30921822E-06 sigma(2 1)= 0.00000000E+00 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.516376068801807 Compensation charge over fine fft grid = 0.516376028769709 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.26601 1.12803 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 ... 1.12803 4.52891 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00000 -0.00000 0.00000 ... 0.00000 0.00000 0.09584 0.00000 0.00000 0.32403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 ... 0.00000 0.00000 0.00000 0.09584 0.00000 0.00000 0.32403 0.00000 0.00001 0.00000 0.00000 0.00000 ... 0.00000 0.00001 0.00000 0.00000 0.09584 0.00000 0.00000 0.32403 0.00000 0.00001 -0.00000 0.00000 ... 0.00000 0.00000 0.32403 0.00000 0.00000 1.03459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 ... 0.00000 0.00000 0.00000 0.32403 0.00000 0.00000 1.03459 0.00000 0.00005 0.00000 0.00000 0.00000 ... 0.00001 0.00004 0.00000 0.00000 0.32403 0.00000 0.00000 1.03459 0.00000 0.00005 -0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.03268 0.00000 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.03268 0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.03267 0.00000 ... 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03268 ... ... only 12 components have been written... Atom # 64 0.26601 1.12802 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... 1.12802 4.52890 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 0.00000 0.09584 -0.00000 -0.00000 0.32403 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 ... 0.00000 0.00000 -0.00000 0.09584 -0.00000 -0.00000 0.32403 -0.00000 -0.00001 0.00000 0.00000 0.00000 ... -0.00000 0.00000 -0.00000 -0.00000 0.09584 -0.00000 -0.00000 0.32403 0.00000 -0.00001 -0.00000 0.00000 ... 0.00000 0.00000 0.32403 -0.00000 -0.00000 1.03459 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 ... 0.00000 0.00000 -0.00000 0.32403 -0.00000 -0.00000 1.03459 -0.00000 -0.00005 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 0.32403 -0.00000 -0.00000 1.03459 0.00000 -0.00005 -0.00000 0.00000 ... -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.03268 0.00000 -0.00000 0.00000 ... -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.03268 0.00000 0.00000 ... -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.03267 0.00000 ... -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03268 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: Atom # 1 1.61556 -0.01736 0.00000 0.00000 0.00427 0.00000 0.00000 -0.00026 0.00000 0.00516 0.00002 0.00000 ... -0.01736 0.00040 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00000 0.00000 ... 0.00000 0.00000 1.24043 0.00671 0.00000 -0.03721 -0.00036 0.00000 0.00268 0.00000 0.00000 0.24129 ... 0.00000 0.00000 0.00671 1.24043 0.00000 -0.00036 -0.03721 0.00000 0.24129 0.00000 0.00000 0.00268 ... 0.00427 -0.00010 0.00000 0.00000 1.24034 0.00000 0.00000 -0.03721 0.00000 0.24129 0.00074 0.00000 ... 0.00000 0.00000 -0.03721 -0.00036 0.00000 0.00127 0.00002 0.00000 -0.00014 0.00000 0.00000 -0.00799 ... 0.00000 0.00000 -0.00036 -0.03721 0.00000 0.00002 0.00127 0.00000 -0.00799 0.00000 0.00000 -0.00014 ... -0.00026 0.00001 0.00000 0.00000 -0.03721 0.00000 0.00000 0.00127 0.00000 -0.00799 -0.00002 0.00000 ... 0.00000 0.00000 0.00268 0.24129 0.00000 -0.00014 -0.00799 0.00000 0.08617 0.00000 0.00000 0.00083 ... 0.00516 -0.00009 0.00000 0.00000 0.24129 0.00000 0.00000 -0.00799 0.00000 0.08618 0.00039 0.00000 ... 0.00002 -0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 -0.00002 0.00000 0.00039 0.02368 0.00000 ... 0.00000 0.00000 0.24129 0.00268 0.00000 -0.00799 -0.00014 0.00000 0.00083 0.00000 0.00000 0.08617 ... ... only 12 components have been written... Atom # 64 1.61553 -0.01736 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.01736 0.00040 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.00003 -0.00000 1.24039 0.00003 0.00002 -0.03721 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.24131 ... 0.00000 -0.00000 0.00003 1.24038 0.00004 -0.00000 -0.03721 -0.00000 -0.24129 -0.00000 -0.00000 -0.00001 ... -0.00002 -0.00000 0.00002 0.00004 1.24041 -0.00000 -0.00000 -0.03721 0.00001 -0.24130 -0.00001 -0.00000 ... 0.00000 0.00000 -0.03721 -0.00000 -0.00000 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00799 ... 0.00000 0.00000 -0.00000 -0.03721 -0.00000 0.00000 0.00127 -0.00000 0.00799 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.00000 -0.00000 -0.03721 -0.00000 -0.00000 0.00127 -0.00000 0.00799 0.00000 0.00000 ... 0.00000 0.00000 0.00001 -0.24129 0.00001 -0.00000 0.00799 -0.00000 0.08617 -0.00000 0.00000 -0.00000 ... 0.00000 0.00000 0.00000 -0.00000 -0.24130 -0.00000 0.00000 0.00799 -0.00000 0.08617 0.00000 0.00000 ... 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.02368 0.00000 ... 0.00000 0.00000 -0.24131 -0.00001 -0.00000 0.00799 0.00000 0.00000 -0.00000 0.00000 0.00000 0.08617 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.6251E-08; max= 2.6696E-06 0.2500 0.2500 0.2500 1 2.10154E-06 kpt; spin; max resid(k); each band: 1.00E-19 4.86E-19 1.39E-19 6.44E-19 8.94E-19 4.18E-19 1.16E-18 1.51E-18 4.46E-18 2.18E-18 7.41E-18 1.93E-17 1.43E-17 1.48E-18 5.15E-18 1.01E-17 1.44E-18 6.73E-18 8.73E-19 4.25E-18 7.79E-19 5.75E-19 7.92E-19 8.10E-19 7.84E-19 9.66E-19 5.26E-19 5.22E-19 4.62E-19 5.24E-19 9.92E-19 7.28E-19 2.30E-18 6.58E-19 4.60E-19 1.13E-18 1.57E-18 8.60E-19 5.01E-19 3.63E-19 4.68E-19 9.32E-19 3.74E-18 4.40E-18 1.43E-18 6.10E-19 7.61E-19 9.83E-19 5.97E-19 3.90E-19 4.92E-19 5.17E-19 7.65E-19 7.35E-19 3.14E-19 4.78E-19 3.16E-19 4.17E-19 1.22E-18 1.88E-18 5.46E-18 4.50E-18 3.51E-18 2.33E-18 9.84E-19 1.26E-18 1.27E-18 2.80E-18 2.15E-18 6.87E-18 5.52E-18 7.69E-18 6.54E-18 6.22E-18 2.34E-18 3.24E-18 1.44E-17 9.18E-18 5.62E-19 7.73E-19 1.68E-18 3.46E-18 2.08E-18 1.33E-18 2.07E-18 1.84E-18 2.48E-18 1.80E-18 4.36E-18 8.55E-18 3.53E-18 4.45E-18 3.70E-18 4.06E-18 7.24E-18 2.35E-18 8.30E-19 1.64E-18 2.37E-19 8.12E-19 1.42E-18 2.34E-18 6.30E-18 4.33E-18 1.55E-18 2.27E-18 3.46E-18 2.87E-18 3.10E-18 7.56E-18 1.35E-17 5.68E-18 1.19E-18 1.30E-18 2.19E-18 7.99E-19 5.60E-19 4.77E-19 1.56E-18 1.27E-18 7.44E-19 4.18E-19 6.04E-19 4.30E-19 4.23E-19 2.58E-19 3.47E-19 1.44E-19 1.38E-18 1.00E-18 7.46E-19 1.13E-18 1.11E-18 8.51E-19 3.56E-17 7.88E-16 2.34E-16 4.33E-16 1.41E-14 2.13E-14 1.55E-14 6.66E-13 1.75E-12 6.55E-13 3.70E-13 4.07E-13 6.37E-14 7.41E-11 1.26E-10 7.17E-11 2.78E-10 1.09E-10 7.49E-11 2.46E-10 1.64E-07 9.09E-08 1.04E-07 3.10E-07 1.56E-06 2.10E-06 0.2500 -0.2500 0.2500 1 2.66965E-06 kpt; spin; max resid(k); each band: 1.36E-19 3.70E-19 9.43E-20 8.31E-19 1.51E-18 3.37E-19 9.76E-19 1.44E-18 3.17E-18 1.48E-18 8.23E-18 8.58E-18 2.67E-18 1.15E-18 1.02E-18 2.81E-17 1.18E-18 9.16E-19 1.32E-18 3.86E-18 1.05E-18 4.14E-19 9.81E-19 3.90E-19 9.59E-19 5.15E-19 7.15E-19 7.36E-19 4.94E-19 4.45E-19 6.77E-19 5.56E-19 1.45E-18 9.66E-19 7.30E-19 4.61E-19 1.15E-18 2.79E-18 2.15E-19 3.47E-19 3.75E-19 6.49E-18 8.95E-19 1.29E-18 5.92E-19 1.50E-18 1.63E-18 1.07E-18 9.29E-19 5.15E-19 3.25E-19 5.28E-19 4.05E-19 8.03E-19 2.79E-19 5.33E-19 3.50E-19 1.89E-18 9.38E-19 9.04E-19 3.65E-18 5.31E-18 2.06E-18 5.14E-18 1.20E-18 1.27E-18 2.49E-18 2.84E-18 1.83E-18 1.13E-17 1.70E-18 1.33E-17 9.98E-18 1.20E-17 4.29E-18 3.73E-18 4.90E-18 9.48E-18 2.25E-18 1.11E-18 2.09E-18 3.08E-18 1.61E-18 1.38E-18 9.29E-19 2.70E-18 4.57E-18 9.65E-18 4.44E-18 1.46E-18 5.50E-18 3.19E-18 3.96E-18 1.63E-18 6.74E-18 4.65E-18 2.38E-19 1.63E-18 7.28E-19 2.40E-18 1.40E-18 6.65E-19 1.29E-18 5.70E-18 7.52E-19 7.01E-19 5.57E-18 8.27E-18 1.46E-17 7.49E-18 3.12E-18 5.88E-18 1.94E-18 1.03E-18 1.72E-18 3.89E-19 4.08E-19 8.39E-19 4.25E-19 1.48E-18 1.86E-18 4.16E-19 5.08E-19 2.09E-19 3.33E-19 5.84E-19 9.73E-20 3.99E-19 4.90E-19 5.59E-19 5.47E-19 1.18E-18 1.19E-18 1.96E-18 1.60E-18 4.90E-16 1.02E-15 7.17E-16 1.52E-14 1.17E-14 1.78E-14 1.21E-12 1.10E-12 8.90E-13 3.79E-13 2.87E-13 6.95E-13 1.26E-10 1.35E-10 5.47E-11 2.40E-10 1.00E-10 2.15E-10 1.97E-10 1.02E-07 1.10E-07 2.72E-07 4.52E-07 4.58E-07 2.67E-06 reduced coordinates (array xred) for 64 atoms 0.438468096119 0.437500000000 0.437500000000 0.937500000000 0.437500000000 0.437500000000 0.437500000000 0.937500000000 0.437500000000 0.937500000000 0.937500000000 0.437500000000 0.437500000000 0.437500000000 0.937500000000 0.937500000000 0.437500000000 0.937500000000 0.437500000000 0.937500000000 0.937500000000 0.937500000000 0.937500000000 0.937500000000 0.437500000000 0.187500000000 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0.937500000000 0.687500000000 0.687500000000 0.937500000000 0.062500000000 0.062500000000 0.062500000000 0.562500000000 0.062500000000 0.062500000000 0.062500000000 0.562500000000 0.062500000000 0.562500000000 0.562500000000 0.062500000000 0.062500000000 0.062500000000 0.562500000000 0.562500000000 0.062500000000 0.562500000000 0.062500000000 0.562500000000 0.562500000000 0.562500000000 0.562500000000 0.562500000000 0.062500000000 0.312500000000 0.312500000000 0.562500000000 0.312500000000 0.312500000000 0.062500000000 0.812500000000 0.312500000000 0.562500000000 0.812500000000 0.312500000000 0.062500000000 0.312500000000 0.812500000000 0.562500000000 0.312500000000 0.812500000000 0.062500000000 0.812500000000 0.812500000000 0.562500000000 0.812500000000 0.812500000000 0.312500000000 0.062500000000 0.312500000000 0.812500000000 0.062500000000 0.312500000000 0.312500000000 0.562500000000 0.312500000000 0.812500000000 0.562500000000 0.312500000000 0.312500000000 0.062500000000 0.812500000000 0.812500000000 0.062500000000 0.812500000000 0.312500000000 0.562500000000 0.812500000000 0.812500000000 0.562500000000 0.812500000000 0.312500000000 0.312500000000 0.062500000000 0.812500000000 0.312500000000 0.062500000000 0.312500000000 0.812500000000 0.062500000000 0.812500000000 0.812500000000 0.062500000000 0.312500000000 0.312500000000 0.562500000000 0.812500000000 0.312500000000 0.562500000000 0.312500000000 0.812500000000 0.562500000000 0.812500000000 0.812500000000 0.562500000000 rms dE/dt= 4.7910E-03; max dE/dt= 5.4823E-02; dE/dt below (all hartree) 1 0.054823165345 0.000000000000 0.000000000000 2 -0.000078169417 0.000000000000 0.000000000000 3 -0.000188531625 0.000000000000 0.000000000000 4 0.000021718500 0.000000000000 0.000000000000 5 -0.000188531625 0.000000000000 0.000000000000 6 0.000021718500 0.000000000000 0.000000000000 7 0.001632874760 0.000000000000 0.000000000000 8 -0.000083517763 0.000000000000 0.000000000000 9 0.001825500597 -0.000384013651 -0.000384013651 10 -0.000002345281 -0.000031526981 -0.000031526981 11 0.001820088432 -0.000378685184 0.000378685184 12 -0.000003570416 -0.000031861533 0.000031861533 13 0.001820088432 0.000378685184 -0.000378685184 14 -0.000003570416 0.000031861533 -0.000031861533 15 0.001825500597 0.000384013651 0.000384013651 16 -0.000002345281 0.000031526981 0.000031526981 17 -0.000802994166 0.000378982749 -0.000781918462 18 -0.000810430128 0.000383775884 0.000787936856 19 -0.000146129089 0.000031715753 0.000260586633 20 -0.000146342162 0.000031682862 -0.000259847466 21 -0.000802994166 -0.000378982749 0.000781918462 22 -0.000810430128 -0.000383775884 -0.000787936856 23 -0.000146129089 -0.000031715753 -0.000260586633 24 -0.000146342162 -0.000031682862 0.000259847466 25 -0.000802994166 -0.000781918462 0.000378982749 26 -0.000810430128 0.000787936856 0.000383775884 27 -0.000802994166 0.000781918462 -0.000378982749 28 -0.000810430128 -0.000787936856 -0.000383775884 29 -0.000146129089 0.000260586633 0.000031715753 30 -0.000146342162 -0.000259847466 0.000031682862 31 -0.000146129089 -0.000260586633 -0.000031715753 32 -0.000146342162 0.000259847466 -0.000031682862 33 0.000078074754 -0.000106448010 -0.000106448010 34 -0.000873911073 -0.000097221077 -0.000097221077 35 -0.000085559528 -0.000095685688 -0.000087386583 36 0.000209087681 -0.000169278268 -0.000128829771 37 -0.000085559528 -0.000087386583 -0.000095685688 38 0.000209087681 -0.000128829771 -0.000169278268 39 0.000044500141 -0.000128119820 -0.000128119820 40 -0.013466136748 -0.009141850161 -0.009141850161 41 0.000044500141 0.000128119820 0.000128119820 42 -0.013466136748 0.009141850161 0.009141850161 43 -0.000085559528 0.000087386583 0.000095685688 44 0.000209087681 0.000128829771 0.000169278268 45 -0.000085559528 0.000095685688 0.000087386583 46 0.000209087681 0.000169278268 0.000128829771 47 0.000078074754 0.000106448010 0.000106448010 48 -0.000873911073 0.000097221077 0.000097221077 49 0.000206908971 0.000127089189 -0.000171067392 50 -0.000087756450 0.000089263131 -0.000098263171 51 -0.013328919110 0.008883396177 -0.008883396177 52 0.000044398064 0.000127785862 -0.000127785862 53 -0.000869995368 0.000096716811 -0.000096716811 54 0.000078034234 0.000105996908 -0.000105996908 55 0.000206908971 0.000171067392 -0.000127089189 56 -0.000087756450 0.000098263171 -0.000089263131 57 0.000206908971 -0.000171067392 0.000127089189 58 -0.000087756450 -0.000098263171 0.000089263131 59 -0.000869995368 -0.000096716811 0.000096716811 60 0.000078034234 -0.000105996908 0.000105996908 61 -0.013328919110 -0.008883396177 0.008883396177 62 0.000044398064 -0.000127785862 0.000127785862 63 0.000206908971 -0.000127089189 0.000171067392 64 -0.000087756450 -0.000089263131 0.000098263171 cartesian coordinates (angstrom) at end: 1 4.79347698097649 4.78289343680469 4.78289343680469 2 10.24905736458149 4.78289343680469 4.78289343680469 3 4.78289343680469 10.24905736458149 4.78289343680469 4 10.24905736458149 10.24905736458149 4.78289343680469 5 4.78289343680469 4.78289343680469 10.24905736458149 6 10.24905736458149 4.78289343680469 10.24905736458149 7 4.78289343680469 10.24905736458149 10.24905736458149 8 10.24905736458149 10.24905736458149 10.24905736458149 9 4.78289343680469 2.04981147291630 2.04981147291630 10 10.24905736458149 2.04981147291630 2.04981147291630 11 4.78289343680469 7.51597540069309 2.04981147291630 12 10.24905736458149 7.51597540069309 2.04981147291630 13 4.78289343680469 2.04981147291630 7.51597540069309 14 10.24905736458149 2.04981147291630 7.51597540069309 15 4.78289343680469 7.51597540069309 7.51597540069309 16 10.24905736458149 7.51597540069309 7.51597540069309 17 2.04981147291630 4.78289343680469 2.04981147291630 18 7.51597540069309 4.78289343680469 2.04981147291630 19 2.04981147291630 10.24905736458149 2.04981147291630 20 7.51597540069309 10.24905736458149 2.04981147291630 21 2.04981147291630 4.78289343680469 7.51597540069309 22 7.51597540069309 4.78289343680469 7.51597540069309 23 2.04981147291630 10.24905736458149 7.51597540069309 24 7.51597540069309 10.24905736458149 7.51597540069309 25 2.04981147291630 2.04981147291630 4.78289343680469 26 7.51597540069309 2.04981147291630 4.78289343680469 27 2.04981147291630 7.51597540069309 4.78289343680469 28 7.51597540069309 7.51597540069309 4.78289343680469 29 2.04981147291630 2.04981147291630 10.24905736458149 30 7.51597540069309 2.04981147291630 10.24905736458149 31 2.04981147291630 7.51597540069309 10.24905736458149 32 7.51597540069309 7.51597540069309 10.24905736458149 33 0.68327049097210 0.68327049097210 0.68327049097210 34 6.14943441874889 0.68327049097210 0.68327049097210 35 0.68327049097210 6.14943441874889 0.68327049097210 36 6.14943441874889 6.14943441874889 0.68327049097210 37 0.68327049097210 0.68327049097210 6.14943441874889 38 6.14943441874889 0.68327049097210 6.14943441874889 39 0.68327049097210 6.14943441874889 6.14943441874889 40 6.14943441874889 6.14943441874889 6.14943441874889 41 0.68327049097210 3.41635245486049 3.41635245486049 42 6.14943441874889 3.41635245486049 3.41635245486049 43 0.68327049097210 8.88251638263729 3.41635245486049 44 6.14943441874889 8.88251638263729 3.41635245486049 45 0.68327049097210 3.41635245486049 8.88251638263729 46 6.14943441874889 3.41635245486049 8.88251638263729 47 0.68327049097210 8.88251638263729 8.88251638263729 48 6.14943441874889 8.88251638263729 8.88251638263729 49 3.41635245486049 0.68327049097210 3.41635245486049 50 8.88251638263729 0.68327049097210 3.41635245486049 51 3.41635245486049 6.14943441874889 3.41635245486049 52 8.88251638263729 6.14943441874889 3.41635245486049 53 3.41635245486049 0.68327049097210 8.88251638263729 54 8.88251638263729 0.68327049097210 8.88251638263729 55 3.41635245486049 6.14943441874889 8.88251638263729 56 8.88251638263729 6.14943441874889 8.88251638263729 57 3.41635245486049 3.41635245486049 0.68327049097210 58 8.88251638263729 3.41635245486049 0.68327049097210 59 3.41635245486049 8.88251638263729 0.68327049097210 60 8.88251638263729 8.88251638263729 0.68327049097210 61 3.41635245486049 3.41635245486049 6.14943441874889 62 8.88251638263729 3.41635245486049 6.14943441874889 63 3.41635245486049 8.88251638263729 6.14943441874889 64 8.88251638263729 8.88251638263729 6.14943441874889 cartesian forces (hartree/bohr) at end: 1 -0.00265370520758 -0.00000000000000 -0.00000000000000 2 0.00000378324878 -0.00000000000000 -0.00000000000000 3 0.00000912531003 -0.00000000000000 -0.00000000000000 4 -0.00000105180645 -0.00000000000000 -0.00000000000000 5 0.00000912531003 -0.00000000000000 -0.00000000000000 6 -0.00000105180645 -0.00000000000000 -0.00000000000000 7 -0.00007903951258 -0.00000000000000 -0.00000000000000 8 0.00000404213441 -0.00000000000000 -0.00000000000000 9 -0.00008836352884 0.00001858810627 0.00001858810627 10 0.00000011299619 0.00000152605740 0.00000152605740 11 -0.00008810155405 0.00001833018287 -0.00001833018287 12 0.00000017229861 0.00000154225134 -0.00000154225134 13 -0.00008810155405 -0.00001833018287 0.00001833018287 14 0.00000017229861 -0.00000154225134 0.00000154225134 15 -0.00008836352884 -0.00001858810627 -0.00001858810627 16 0.00000011299619 -0.00000152605740 -0.00000152605740 17 0.00003886825013 -0.00001834458643 0.00003784861141 18 0.00003922818644 -0.00001857659719 -0.00003813993061 19 0.00000707282354 -0.00000153519488 -0.00001261364543 20 0.00000708313729 -0.00000153360280 0.00001257786619 21 0.00003886825013 0.00001834458643 -0.00003784861141 22 0.00003922818644 0.00001857659719 0.00003813993061 23 0.00000707282354 0.00000153519488 0.00001261364543 24 0.00000708313729 0.00000153360280 -0.00001257786619 25 0.00003886825013 0.00003784861141 -0.00001834458643 26 0.00003922818644 -0.00003813993061 -0.00001857659719 27 0.00003886825013 -0.00003784861141 0.00001834458643 28 0.00003922818644 0.00003813993061 0.00001857659719 29 0.00000707282354 -0.00001261364543 -0.00000153519488 30 0.00000708313729 0.00001257786619 -0.00000153360280 31 0.00000707282354 0.00001261364543 0.00000153519488 32 0.00000708313729 -0.00001257786619 0.00000153360280 33 -0.00000377972002 0.00000515259527 0.00000515259527 34 0.00004230096925 0.00000470596738 0.00000470596738 35 0.00000414096568 0.00000463164716 0.00000422993057 36 -0.00001012137529 0.00000819388173 0.00000623598009 37 0.00000414096568 0.00000422993057 0.00000463164716 38 -0.00001012137529 0.00000623598009 0.00000819388173 39 -0.00000215454736 0.00000620161503 0.00000620161503 40 0.00065182520969 0.00044250948322 0.00044250948322 41 -0.00000215454736 -0.00000620161503 -0.00000620161503 42 0.00065182520969 -0.00044250948322 -0.00044250948322 43 0.00000414096568 -0.00000422993057 -0.00000463164716 44 -0.00001012137529 -0.00000623598009 -0.00000819388173 45 0.00000414096568 -0.00000463164716 -0.00000422993057 46 -0.00001012137529 -0.00000819388173 -0.00000623598009 47 -0.00000377972002 -0.00000515259527 -0.00000515259527 48 0.00004230096925 -0.00000470596738 -0.00000470596738 49 -0.00001001591527 -0.00000615172754 0.00000828048392 50 0.00000424730726 -0.00000432076452 0.00000475640973 51 0.00064518321656 -0.00042999906824 0.00042999906824 52 -0.00000214960636 -0.00000618544985 0.00000618544985 53 0.00004211143028 -0.00000468155848 0.00000468155848 54 -0.00000377775862 -0.00000513075977 0.00000513075977 55 -0.00001001591527 -0.00000828048392 0.00000615172754 56 0.00000424730726 -0.00000475640973 0.00000432076452 57 -0.00001001591527 0.00000828048392 -0.00000615172754 58 0.00000424730726 0.00000475640973 -0.00000432076452 59 0.00004211143028 0.00000468155848 -0.00000468155848 60 -0.00000377775862 0.00000513075977 -0.00000513075977 61 0.00064518321656 0.00042999906824 -0.00042999906824 62 -0.00000214960636 0.00000618544985 -0.00000618544985 63 -0.00001001591527 0.00000615172754 -0.00000828048392 64 0.00000424730726 0.00000432076452 -0.00000475640973 frms,max,avg= 2.3190555E-04 2.6537052E-03 5.267E-10 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.13645899687757 -0.00000000000000 -0.00000000000000 2 0.00019454245774 -0.00000000000000 -0.00000000000000 3 0.00046924226877 -0.00000000000000 -0.00000000000000 4 -0.00005408605771 -0.00000000000000 -0.00000000000000 5 0.00046924226877 -0.00000000000000 -0.00000000000000 6 -0.00005408605771 -0.00000000000000 -0.00000000000000 7 -0.00406437481060 -0.00000000000000 -0.00000000000000 8 0.00020785489124 -0.00000000000000 -0.00000000000000 9 -0.00454383496395 0.00095583877517 0.00095583877517 10 0.00000581049741 0.00007847302023 0.00007847302023 11 -0.00453036367961 0.00094257582209 -0.00094257582209 12 0.00000885995011 0.00007930574611 -0.00007930574611 13 -0.00453036367961 -0.00094257582209 0.00094257582209 14 0.00000885995011 -0.00007930574611 0.00007930574611 15 -0.00454383496395 -0.00095583877517 -0.00095583877517 16 0.00000581049741 -0.00007847302023 -0.00007847302023 17 0.00199868561417 -0.00094331648278 0.00194625368778 18 0.00201719428191 -0.00095524695450 -0.00196123392185 19 0.00036369917901 -0.00007894288829 -0.00064861967229 20 0.00036422953356 -0.00007886101985 0.00064677982979 21 0.00199868561417 0.00094331648278 -0.00194625368778 22 0.00201719428191 0.00095524695450 0.00196123392185 23 0.00036369917901 0.00007894288829 0.00064861967229 24 0.00036422953356 0.00007886101985 -0.00064677982979 25 0.00199868561417 0.00194625368778 -0.00094331648278 26 0.00201719428191 -0.00196123392185 -0.00095524695450 27 0.00199868561417 -0.00194625368778 0.00094331648278 28 0.00201719428191 0.00196123392185 0.00095524695450 29 0.00036369917901 -0.00064861967229 -0.00007894288829 30 0.00036422953356 0.00064677982979 -0.00007886101985 31 0.00036369917901 0.00064861967229 0.00007894288829 32 0.00036422953356 -0.00064677982979 0.00007886101985 33 -0.00019436100167 0.00026495707949 0.00026495707949 34 0.00217520311399 0.00024199055186 0.00024199055186 35 0.00021293699897 0.00023816885290 0.00021751175718 36 -0.00052046199974 0.00042134630425 0.00032066696218 37 0.00021293699897 0.00021751175718 0.00023816885290 38 -0.00052046199974 0.00032066696218 0.00042134630425 39 -0.00011079127047 0.00031889983981 0.00031889983981 40 0.03351819712320 0.02275475060909 0.02275475060909 41 -0.00011079127047 -0.00031889983981 -0.00031889983981 42 0.03351819712320 -0.02275475060909 -0.02275475060909 43 0.00021293699897 -0.00021751175718 -0.00023816885290 44 -0.00052046199974 -0.00032066696218 -0.00042134630425 45 0.00021293699897 -0.00023816885290 -0.00021751175718 46 -0.00052046199974 -0.00042134630425 -0.00032066696218 47 -0.00019436100167 -0.00026495707949 -0.00026495707949 48 0.00217520311399 -0.00024199055186 -0.00024199055186 49 -0.00051503902811 -0.00031633452239 0.00042579956729 50 0.00021840530240 -0.00022218262604 0.00024458440171 51 0.03317665213263 -0.02211143925941 0.02211143925941 52 -0.00011053719408 -0.00031806859326 0.00031806859326 53 0.00216545662918 -0.00024073539599 0.00024073539599 54 -0.00019426014258 -0.00026383425335 0.00026383425335 55 -0.00051503902811 -0.00042579956729 0.00031633452239 56 0.00021840530240 -0.00024458440171 0.00022218262604 57 -0.00051503902811 0.00042579956729 -0.00031633452239 58 0.00021840530240 0.00024458440171 -0.00022218262604 59 0.00216545662918 0.00024073539599 -0.00024073539599 60 -0.00019426014258 0.00026383425335 -0.00026383425335 61 0.03317665213263 0.02211143925941 -0.02211143925941 62 -0.00011053719408 0.00031806859326 -0.00031806859326 63 -0.00051503902811 0.00031633452239 -0.00042579956729 64 0.00021840530240 0.00022218262604 -0.00024458440171 frms,max,avg= 1.1925062E-02 1.3645900E-01 2.708E-08 0.000E+00 0.000E+00 e/A length scales= 1.000000000000 1.000000000000 1.000000000000 bohr = 0.529177208590 0.529177208590 0.529177208590 angstroms prteigrs : about to open file Sio_EIG Fermi (or HOMO) energy (hartree) = 0.17802 Average Vxc (hartree)= -0.34349 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband=160, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.26072 -0.24134 -0.24130 -0.24129 -0.22300 -0.22295 -0.22294 -0.20703 -0.20341 -0.20337 -0.20335 -0.18819 -0.18809 -0.18809 -0.18808 -0.18806 -0.18805 -0.18109 -0.18102 -0.18102 -0.16283 -0.16280 -0.16276 -0.14929 -0.14922 -0.14922 -0.14315 -0.14306 -0.14306 -0.14305 -0.14302 -0.14302 -0.08646 -0.08638 -0.08638 -0.08637 -0.08633 -0.08633 -0.08283 -0.08277 -0.08276 -0.07847 -0.07843 -0.07839 -0.07537 -0.07528 -0.07527 -0.04949 -0.04644 -0.04637 -0.04637 -0.04636 -0.04631 -0.04630 -0.01430 -0.01423 -0.01421 -0.00203 -0.00198 -0.00197 0.02040 0.02043 0.02044 0.02044 0.02046 0.02048 0.02258 0.02262 0.02263 0.04285 0.04289 0.04289 0.04664 0.04665 0.04667 0.04668 0.04672 0.04673 0.04861 0.04866 0.04868 0.05999 0.06004 0.06005 0.06006 0.06007 0.06010 0.06977 0.06978 0.06980 0.07025 0.07030 0.07031 0.08306 0.08311 0.08311 0.08383 0.08389 0.08390 0.08693 0.08695 0.08698 0.09694 0.09701 0.09704 0.09704 0.09704 0.09706 0.09846 0.09848 0.09852 0.10801 0.11013 0.11014 0.11018 0.11907 0.11909 0.11913 0.12137 0.12145 0.12145 0.12720 0.12727 0.13850 0.13852 0.13858 0.15614 0.15621 0.20070 0.20074 0.20075 0.21688 0.21691 0.21696 0.22528 0.23474 0.23477 0.23481 0.23948 0.23948 0.23954 0.24537 0.24538 0.24542 0.24610 0.24612 0.24615 0.25453 0.25456 0.25460 0.25460 0.25461 0.25465 0.25643 0.26424 0.26425 0.26429 0.27191 0.27212 0.27228 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99803 1.99796 0.00134 0.00131 0.00131 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband=160, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.26072 -0.24133 -0.24132 -0.24127 -0.22299 -0.22297 -0.22293 -0.20704 -0.20341 -0.20339 -0.20335 -0.18813 -0.18812 -0.18810 -0.18809 -0.18809 -0.18800 -0.18106 -0.18106 -0.18099 -0.16285 -0.16282 -0.16279 -0.14926 -0.14926 -0.14919 -0.14310 -0.14310 -0.14307 -0.14306 -0.14305 -0.14297 -0.08643 -0.08643 -0.08638 -0.08638 -0.08637 -0.08629 -0.08282 -0.08282 -0.08275 -0.07849 -0.07845 -0.07841 -0.07530 -0.07528 -0.07519 -0.04944 -0.04644 -0.04643 -0.04637 -0.04637 -0.04637 -0.04629 -0.01425 -0.01423 -0.01416 -0.00202 -0.00201 -0.00196 0.02040 0.02042 0.02044 0.02044 0.02046 0.02048 0.02258 0.02259 0.02262 0.04289 0.04289 0.04292 0.04661 0.04663 0.04667 0.04668 0.04670 0.04671 0.04859 0.04861 0.04866 0.06001 0.06004 0.06005 0.06005 0.06006 0.06012 0.06975 0.06977 0.06978 0.07025 0.07026 0.07031 0.08310 0.08310 0.08315 0.08389 0.08390 0.08395 0.08691 0.08694 0.08696 0.09702 0.09703 0.09703 0.09704 0.09707 0.09714 0.09843 0.09847 0.09850 0.10806 0.11009 0.11013 0.11014 0.11904 0.11908 0.11909 0.12145 0.12146 0.12154 0.12719 0.12725 0.13845 0.13851 0.13853 0.15611 0.15618 0.20069 0.20070 0.20074 0.21686 0.21691 0.21694 0.22526 0.23471 0.23475 0.23479 0.23948 0.23953 0.23954 0.24535 0.24539 0.24540 0.24608 0.24612 0.24614 0.25456 0.25460 0.25460 0.25460 0.25465 0.25468 0.25640 0.26423 0.26427 0.26428 0.27189 0.27197 0.27223 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99806 1.99799 0.00135 0.00134 0.00131 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] , Maximum= 8.4916E-02 at reduced coord. 0.4861 0.4861 0.4861 ,Next maximum= 8.4916E-02 at reduced coord. 0.4861 0.3889 0.3889 , Minimum= 3.0996E-03 at reduced coord. 0.3125 0.3125 0.3125 ,Next minimum= 3.0996E-03 at reduced coord. 0.3125 0.5625 0.5625 , Integrated= 2.5600E+02 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.61106447474737E+01 Hartree energy = 1.77937088974250E+01 XC energy = -1.35446030562187E+02 Ewald energy = -2.67004744264779E+02 PspCore energy = 1.40843998345846E+01 Loc. psp. energy= -7.68626301760324E+01 Spherical terms = 9.61804884473303E+01 >>>>> Internal E= -2.55144163076185E+02 -kT*entropy = -1.92857500722105E-04 >>>>>>>>> Etotal= -2.55144355933686E+02 "Double-counting" decomposition of free energy: Band energy = -4.46702572654308E+00 Ewald energy = -2.67004744264779E+02 PspCore energy = 1.40843998345846E+01 Dble-C XC-energy= -4.92487879902966E+01 Spherical terms = 5.14919949596347E+01 >>>>> Internal E= -2.55144163187400E+02 -kT*entropy = -1.92857500722105E-04 >>>> Etotal (DC)= -2.55144356044900E+02 >Total energy in eV = -6.94283100902400E+03 >Total DC energy in eV = -6.94283101205030E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.30112467E-06 sigma(3 2)= -4.03044608E-07 sigma(2 2)= -5.30921822E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.30921822E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.5612E-01 GPa] - sigma(1 1)= -1.55964446E-01 sigma(3 2)= -1.18579798E-02 - sigma(2 2)= -1.56202567E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.56202567E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- accesswff 1 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 2.80855000E+01 ecut 1.83746627E+01 Hartree etotal -2.5514435604E+02 fcart -2.6537052076E-03 -2.1175823681E-22 -2.1969917069E-21 3.7832487781E-06 -2.1175823681E-22 -2.1969917069E-21 9.1253100254E-06 -2.1175823681E-22 -2.1969917069E-21 -1.0518064494E-06 -2.1175823681E-22 -2.1969917069E-21 9.1253100254E-06 -2.1175823681E-22 -2.1969917069E-21 -1.0518064494E-06 -2.1175823681E-22 -2.1969917069E-21 -7.9039512581E-05 -2.1175823681E-22 -2.1969917069E-21 4.0421344134E-06 -2.1175823681E-22 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1.8344586433E-05 3.9228186438E-05 3.8139930608E-05 1.8576597188E-05 7.0728235399E-06 -1.2613645428E-05 -1.5351948830E-06 7.0831372947E-06 1.2577866185E-05 -1.5336027952E-06 7.0728235399E-06 1.2613645428E-05 1.5351948830E-06 7.0831372947E-06 -1.2577866185E-05 1.5336027952E-06 -3.7797200191E-06 5.1525952683E-06 5.1525952683E-06 4.2300969252E-05 4.7059673773E-06 4.7059673773E-06 4.1409656819E-06 4.6316471592E-06 4.2299305721E-06 -1.0121375290E-05 8.1938817328E-06 6.2359800886E-06 4.1409656819E-06 4.2299305721E-06 4.6316471592E-06 -1.0121375290E-05 6.2359800886E-06 8.1938817328E-06 -2.1545473596E-06 6.2016150269E-06 6.2016150269E-06 6.5182520969E-04 4.4250948322E-04 4.4250948322E-04 -2.1545473596E-06 -6.2016150269E-06 -6.2016150269E-06 6.5182520969E-04 -4.4250948322E-04 -4.4250948322E-04 4.1409656819E-06 -4.2299305721E-06 -4.6316471592E-06 -1.0121375290E-05 -6.2359800886E-06 -8.1938817328E-06 4.1409656819E-06 -4.6316471592E-06 -4.2299305721E-06 -1.0121375290E-05 -8.1938817328E-06 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4.7828934368E+00 4.7828934368E+00 1.0249057365E+01 4.7828934368E+00 4.7828934368E+00 4.7828934368E+00 1.0249057365E+01 4.7828934368E+00 1.0249057365E+01 1.0249057365E+01 4.7828934368E+00 4.7828934368E+00 4.7828934368E+00 1.0249057365E+01 1.0249057365E+01 4.7828934368E+00 1.0249057365E+01 4.7828934368E+00 1.0249057365E+01 1.0249057365E+01 1.0249057365E+01 1.0249057365E+01 1.0249057365E+01 4.7828934368E+00 2.0498114729E+00 2.0498114729E+00 1.0249057365E+01 2.0498114729E+00 2.0498114729E+00 4.7828934368E+00 7.5159754007E+00 2.0498114729E+00 1.0249057365E+01 7.5159754007E+00 2.0498114729E+00 4.7828934368E+00 2.0498114729E+00 7.5159754007E+00 1.0249057365E+01 2.0498114729E+00 7.5159754007E+00 4.7828934368E+00 7.5159754007E+00 7.5159754007E+00 1.0249057365E+01 7.5159754007E+00 7.5159754007E+00 2.0498114729E+00 4.7828934368E+00 2.0498114729E+00 7.5159754007E+00 4.7828934368E+00 2.0498114729E+00 2.0498114729E+00 1.0249057365E+01 2.0498114729E+00 7.5159754007E+00 1.0249057365E+01 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8.8825163826E+00 6.8327049097E-01 8.8825163826E+00 8.8825163826E+00 6.8327049097E-01 3.4163524549E+00 3.4163524549E+00 6.1494344187E+00 8.8825163826E+00 3.4163524549E+00 6.1494344187E+00 3.4163524549E+00 8.8825163826E+00 6.1494344187E+00 8.8825163826E+00 8.8825163826E+00 6.1494344187E+00 xcart 9.0583587183E+00 9.0383587183E+00 9.0383587183E+00 1.9367911539E+01 9.0383587183E+00 9.0383587183E+00 9.0383587183E+00 1.9367911539E+01 9.0383587183E+00 1.9367911539E+01 1.9367911539E+01 9.0383587183E+00 9.0383587183E+00 9.0383587183E+00 1.9367911539E+01 1.9367911539E+01 9.0383587183E+00 1.9367911539E+01 9.0383587183E+00 1.9367911539E+01 1.9367911539E+01 1.9367911539E+01 1.9367911539E+01 1.9367911539E+01 9.0383587183E+00 3.8735823079E+00 3.8735823079E+00 1.9367911539E+01 3.8735823079E+00 3.8735823079E+00 9.0383587183E+00 1.4203135129E+01 3.8735823079E+00 1.9367911539E+01 1.4203135129E+01 3.8735823079E+00 9.0383587183E+00 3.8735823079E+00 1.4203135129E+01 1.9367911539E+01 3.8735823079E+00 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1.2911941026E+00 1.6785523334E+01 1.6785523334E+01 1.2911941026E+00 1.6785523334E+01 6.4559705131E+00 1.1620746924E+01 1.6785523334E+01 1.6785523334E+01 1.1620746924E+01 1.6785523334E+01 6.4559705131E+00 6.4559705131E+00 1.2911941026E+00 1.6785523334E+01 6.4559705131E+00 1.2911941026E+00 6.4559705131E+00 1.6785523334E+01 1.2911941026E+00 1.6785523334E+01 1.6785523334E+01 1.2911941026E+00 6.4559705131E+00 6.4559705131E+00 1.1620746924E+01 1.6785523334E+01 6.4559705131E+00 1.1620746924E+01 6.4559705131E+00 1.6785523334E+01 1.1620746924E+01 1.6785523334E+01 1.6785523334E+01 1.1620746924E+01 xred 4.3846809612E-01 4.3750000000E-01 4.3750000000E-01 9.3750000000E-01 4.3750000000E-01 4.3750000000E-01 4.3750000000E-01 9.3750000000E-01 4.3750000000E-01 9.3750000000E-01 9.3750000000E-01 4.3750000000E-01 4.3750000000E-01 4.3750000000E-01 9.3750000000E-01 9.3750000000E-01 4.3750000000E-01 9.3750000000E-01 4.3750000000E-01 9.3750000000E-01 9.3750000000E-01 9.3750000000E-01 9.3750000000E-01 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6.8750000000E-01 6.8750000000E-01 4.3750000000E-01 1.8750000000E-01 1.8750000000E-01 9.3750000000E-01 6.8750000000E-01 1.8750000000E-01 9.3750000000E-01 1.8750000000E-01 6.8750000000E-01 9.3750000000E-01 6.8750000000E-01 6.8750000000E-01 9.3750000000E-01 6.2500000000E-02 6.2500000000E-02 6.2500000000E-02 5.6250000000E-01 6.2500000000E-02 6.2500000000E-02 6.2500000000E-02 5.6250000000E-01 6.2500000000E-02 5.6250000000E-01 5.6250000000E-01 6.2500000000E-02 6.2500000000E-02 6.2500000000E-02 5.6250000000E-01 5.6250000000E-01 6.2500000000E-02 5.6250000000E-01 6.2500000000E-02 5.6250000000E-01 5.6250000000E-01 5.6250000000E-01 5.6250000000E-01 5.6250000000E-01 6.2500000000E-02 3.1250000000E-01 3.1250000000E-01 5.6250000000E-01 3.1250000000E-01 3.1250000000E-01 6.2500000000E-02 8.1250000000E-01 3.1250000000E-01 5.6250000000E-01 8.1250000000E-01 3.1250000000E-01 6.2500000000E-02 3.1250000000E-01 8.1250000000E-01 5.6250000000E-01 3.1250000000E-01 8.1250000000E-01 6.2500000000E-02 8.1250000000E-01 8.1250000000E-01 5.6250000000E-01 8.1250000000E-01 8.1250000000E-01 3.1250000000E-01 6.2500000000E-02 3.1250000000E-01 8.1250000000E-01 6.2500000000E-02 3.1250000000E-01 3.1250000000E-01 5.6250000000E-01 3.1250000000E-01 8.1250000000E-01 5.6250000000E-01 3.1250000000E-01 3.1250000000E-01 6.2500000000E-02 8.1250000000E-01 8.1250000000E-01 6.2500000000E-02 8.1250000000E-01 3.1250000000E-01 5.6250000000E-01 8.1250000000E-01 8.1250000000E-01 5.6250000000E-01 8.1250000000E-01 3.1250000000E-01 3.1250000000E-01 6.2500000000E-02 8.1250000000E-01 3.1250000000E-01 6.2500000000E-02 3.1250000000E-01 8.1250000000E-01 6.2500000000E-02 8.1250000000E-01 8.1250000000E-01 6.2500000000E-02 3.1250000000E-01 3.1250000000E-01 5.6250000000E-01 8.1250000000E-01 3.1250000000E-01 5.6250000000E-01 3.1250000000E-01 8.1250000000E-01 5.6250000000E-01 8.1250000000E-01 8.1250000000E-01 5.6250000000E-01 znucl 14.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also http://www.abinit.org/about/?text=acknowledgments. [1] Large scale ab initio calculations based on three levels of parallelization F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008). Comment : in case paral_kgb is non-zero. Strong suggestion to cite this paper in your publications. This paper is also available at http://www.arxiv.org/abs/0707.3405 [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code. M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). Comment : PAW calculations. Strong suggestion to cite this paper. [3] ABINIT : First-principles approach of materials and nanosystem properties. X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger Computer Phys. Comm. 180, 2582-2615 (2009). Comment : the third generic paper describing the ABINIT project. Note that a version of this paper, that is not formatted for Computer Phys. Comm. is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf . The licence allows the authors to put it on the Web. [4] A brief introduction to the ABINIT software package. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Z. Kristallogr. 220, 558-562 (2005). Comment : the second generic paper describing the ABINIT project. Note that this paper should be cited especially if you are using the GW part of ABINIT, as several authors of this part are not in the list of authors of the first or third paper. The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf. Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, the licence allows the authors to put it on the Web). And optionally : [5] First-principles computation of material properties : the ABINIT software project. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 Comment : the original paper describing the ABINIT project. - - Proc. 0 individual time (sec): cpu= 512.5 wall= 513.0 ================================================================================ Calculation completed. .Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 8199.2 wall= 8207.7 phonopy-2.13.1/example/Si-elk/000077500000000000000000000000001420207747400160605ustar00rootroot00000000000000phonopy-2.13.1/example/Si-elk/INFO.OUT000066400000000000000000004271361420207747400172210ustar00rootroot00000000000000+----------------------------+ | Elk version 3.0.04 started | +----------------------------+ Date (YYYY-MM-DD) : 2015-06-26 Time (hh:mm:ss) : 14:39:53 All units are atomic (Hartree, Bohr, etc.) +-------------------------------------------------+ | Ground-state run starting from atomic densities | +-------------------------------------------------+ Lattice vectors : 20.52000000 0.000000000 0.000000000 0.000000000 20.52000000 0.000000000 0.000000000 0.000000000 20.52000000 Reciprocal lattice vectors : 0.3061981144 0.000000000 0.000000000 0.000000000 0.3061981144 0.000000000 0.000000000 0.000000000 0.3061981144 Unit cell volume : 8640.364608 Brillouin zone volume : 0.2870830395E-01 Species : 1 (Si) parameters loaded from : Si.in name : silicon nuclear charge : -14.00000000 electronic charge : 14.00000000 atomic mass : 51196.73454 muffin-tin radius : 2.190596703 number of radial points in muffin-tin : 397 number on inner part of muffin-tin : 277 atomic positions (lattice), magnetic fields (Cartesian) : 1 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 : 0.49902534 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 : 0.99902534 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 4 : 0.49902534 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 5 : 0.99902534 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 6 : 0.49902534 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 7 : 0.99902534 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 8 : 0.49902534 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 9 : 0.99902534 0.75000000 0.75000000 0.00000000 0.00000000 0.00000000 10 : 0.49902534 0.75000000 0.75000000 0.00000000 0.00000000 0.00000000 11 : 0.99902534 0.25000000 0.75000000 0.00000000 0.00000000 0.00000000 12 : 0.49902534 0.25000000 0.75000000 0.00000000 0.00000000 0.00000000 13 : 0.99902534 0.75000000 0.25000000 0.00000000 0.00000000 0.00000000 14 : 0.49902534 0.75000000 0.25000000 0.00000000 0.00000000 0.00000000 15 : 0.99902534 0.25000000 0.25000000 0.00000000 0.00000000 0.00000000 16 : 0.49902534 0.25000000 0.25000000 0.00000000 0.00000000 0.00000000 17 : 0.74902534 0.00000000 0.75000000 0.00000000 0.00000000 0.00000000 18 : 0.24902534 0.00000000 0.75000000 0.00000000 0.00000000 0.00000000 19 : 0.74902534 0.50000000 0.75000000 0.00000000 0.00000000 0.00000000 20 : 0.24902534 0.50000000 0.75000000 0.00000000 0.00000000 0.00000000 21 : 0.74902534 0.00000000 0.25000000 0.00000000 0.00000000 0.00000000 22 : 0.24902534 0.00000000 0.25000000 0.00000000 0.00000000 0.00000000 23 : 0.74902534 0.50000000 0.25000000 0.00000000 0.00000000 0.00000000 24 : 0.24902534 0.50000000 0.25000000 0.00000000 0.00000000 0.00000000 25 : 0.74902534 0.75000000 0.00000000 0.00000000 0.00000000 0.00000000 26 : 0.24902534 0.75000000 0.00000000 0.00000000 0.00000000 0.00000000 27 : 0.74902534 0.25000000 0.00000000 0.00000000 0.00000000 0.00000000 28 : 0.24902534 0.25000000 0.00000000 0.00000000 0.00000000 0.00000000 29 : 0.74902534 0.75000000 0.50000000 0.00000000 0.00000000 0.00000000 30 : 0.24902534 0.75000000 0.50000000 0.00000000 0.00000000 0.00000000 31 : 0.74902534 0.25000000 0.50000000 0.00000000 0.00000000 0.00000000 32 : 0.24902534 0.25000000 0.50000000 0.00000000 0.00000000 0.00000000 33 : 0.62402534 0.62500000 0.62500000 0.00000000 0.00000000 0.00000000 34 : 0.12402534 0.62500000 0.62500000 0.00000000 0.00000000 0.00000000 35 : 0.62402534 0.12500000 0.62500000 0.00000000 0.00000000 0.00000000 36 : 0.12402534 0.12500000 0.62500000 0.00000000 0.00000000 0.00000000 37 : 0.62402534 0.62500000 0.12500000 0.00000000 0.00000000 0.00000000 38 : 0.12402534 0.62500000 0.12500000 0.00000000 0.00000000 0.00000000 39 : 0.62402534 0.12500000 0.12500000 0.00000000 0.00000000 0.00000000 40 : 0.12402534 0.12500000 0.12500000 0.00000000 0.00000000 0.00000000 41 : 0.62402534 0.87500000 0.87500000 0.00000000 0.00000000 0.00000000 42 : 0.12402534 0.87500000 0.87500000 0.00000000 0.00000000 0.00000000 43 : 0.62402534 0.37500000 0.87500000 0.00000000 0.00000000 0.00000000 44 : 0.12402534 0.37500000 0.87500000 0.00000000 0.00000000 0.00000000 45 : 0.62402534 0.87500000 0.37500000 0.00000000 0.00000000 0.00000000 46 : 0.12402534 0.87500000 0.37500000 0.00000000 0.00000000 0.00000000 47 : 0.62402534 0.37500000 0.37500000 0.00000000 0.00000000 0.00000000 48 : 0.12402534 0.37500000 0.37500000 0.00000000 0.00000000 0.00000000 49 : 0.87402534 0.62500000 0.87500000 0.00000000 0.00000000 0.00000000 50 : 0.37402534 0.62500000 0.87500000 0.00000000 0.00000000 0.00000000 51 : 0.87402534 0.12500000 0.87500000 0.00000000 0.00000000 0.00000000 52 : 0.37402534 0.12500000 0.87500000 0.00000000 0.00000000 0.00000000 53 : 0.87402534 0.62500000 0.37500000 0.00000000 0.00000000 0.00000000 54 : 0.37402534 0.62500000 0.37500000 0.00000000 0.00000000 0.00000000 55 : 0.87402534 0.12500000 0.37500000 0.00000000 0.00000000 0.00000000 56 : 0.37402534 0.12500000 0.37500000 0.00000000 0.00000000 0.00000000 57 : 0.87402534 0.87500000 0.62500000 0.00000000 0.00000000 0.00000000 58 : 0.37402534 0.87500000 0.62500000 0.00000000 0.00000000 0.00000000 59 : 0.87402534 0.37500000 0.62500000 0.00000000 0.00000000 0.00000000 60 : 0.37402534 0.37500000 0.62500000 0.00000000 0.00000000 0.00000000 61 : 0.87402534 0.87500000 0.12500000 0.00000000 0.00000000 0.00000000 62 : 0.37402534 0.87500000 0.12500000 0.00000000 0.00000000 0.00000000 63 : 0.87402534 0.37500000 0.12500000 0.00000000 0.00000000 0.00000000 64 : 0.37402534 0.37500000 0.12500000 0.00000000 0.00000000 0.00000000 Total number of atoms per unit cell : 64 Spin treatment : spin-unpolarised Number of Bravais lattice symmetries : 48 Number of crystal symmetries : 4 Crystal has no inversion symmetry Complex Hermitian eigensolver will be used k-point grid : 1 1 1 k-point offset : 0.5000000000 0.5000000000 0.5000000000 k-point set is reduced with full crystal symmetry group Total number of k-points : 1 Muffin-tin radius times maximum |G+k| : 7.000000000 using average radius Maximum |G+k| for APW functions : 3.195476370 Maximum (1/2)|G+k|^2 : 5.105534615 Maximum |G| for potential and density : 12.00000000 Constant for pseudocharge density : 7 Radial integration step length : 4 G-vector grid sizes : 80 80 80 Number of G-vectors : 251967 Maximum angular momentum used for APW functions : 8 potential and density : 7 inner part of muffin-tin : 3 H and O matrix elements outer loop : 6 Total nuclear charge : -896.0000000 Total core charge : 640.0000000 Total valence charge : 256.0000000 Total excess charge : 0.000000000 Total electronic charge : 896.0000000 Effective Wigner radius, r_s : 1.320419158 Number of empty states : 256 Total number of valence states : 385 Total number of core states : 640 Total number of local-orbitals : 256 Exchange-correlation functional : 3 0 0 Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45, 13244 (1992) Local density approximation (LDA) Smearing type : 3 Fermi-Dirac Smearing width : 0.1000000000E-02 Effective electronic temperature (K) : 315.7750425 Mixing type : 3 Broyden mixing, J. Phys. A: Math. Gen. 17, L317 (1984) Density and potential initialised from atomic data +------------------------------+ | Self-consistent loop started | +------------------------------+ +--------------------+ | Loop number : 1 | +--------------------+ Energies : Fermi : 0.113214826486 sum of eigenvalues : -10177.5293652 electron kinetic : 18441.6424878 core electron kinetic : 18167.5455694 Coulomb : -35765.9080512 Coulomb potential : -26939.5615056 nuclear-nuclear : -2783.61993976 electron-nuclear : -39025.0147172 Hartree : 6042.72660578 Madelung : -22296.1272984 xc potential : -1679.61034732 exchange : -1202.59959174 correlation : -68.7276578102 electron entropic : -0.581794859973E-14 total energy : -18595.5928130 Density of states at Fermi energy : 0.1718621390E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.9411748763E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.9411748763E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 105.1172808 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.35755330 ( 0.1484446402E-02) atom 2 : 12.35751516 ( 0.1484440385E-02) atom 3 : 12.35751642 ( 0.1484440389E-02) atom 4 : 12.35751806 ( 0.1484440406E-02) atom 5 : 12.35751642 ( 0.1484440389E-02) atom 6 : 12.35751806 ( 0.1484440406E-02) atom 7 : 12.35751678 ( 0.1484440386E-02) atom 8 : 12.35751746 ( 0.1484440474E-02) atom 9 : 12.35709255 ( 0.1484440442E-02) atom 10 : 12.35754746 ( 0.1484440400E-02) atom 11 : 12.35793498 ( 0.1484440430E-02) atom 12 : 12.35748672 ( 0.1484440407E-02) atom 13 : 12.35793498 ( 0.1484440430E-02) atom 14 : 12.35748672 ( 0.1484440407E-02) atom 15 : 12.35709255 ( 0.1484440442E-02) atom 16 : 12.35754746 ( 0.1484440400E-02) atom 17 : 12.35752710 ( 0.1484431517E-02) atom 18 : 12.35750525 ( 0.1484449579E-02) atom 19 : 12.35751491 ( 0.1484440353E-02) atom 20 : 12.35751867 ( 0.1484440495E-02) atom 21 : 12.35752710 ( 0.1484431517E-02) atom 22 : 12.35750525 ( 0.1484449579E-02) atom 23 : 12.35751491 ( 0.1484440353E-02) atom 24 : 12.35751867 ( 0.1484440495E-02) atom 25 : 12.35752710 ( 0.1484431517E-02) atom 26 : 12.35750525 ( 0.1484449579E-02) atom 27 : 12.35752710 ( 0.1484431517E-02) atom 28 : 12.35750525 ( 0.1484449579E-02) atom 29 : 12.35751491 ( 0.1484440353E-02) atom 30 : 12.35751867 ( 0.1484440495E-02) atom 31 : 12.35751491 ( 0.1484440353E-02) atom 32 : 12.35751867 ( 0.1484440495E-02) atom 33 : 12.35757441 ( 0.1484440497E-02) atom 34 : 12.35737960 ( 0.1484440605E-02) atom 35 : 12.35753283 ( 0.1484440421E-02) atom 36 : 12.35755010 ( 0.1484441170E-02) atom 37 : 12.35753283 ( 0.1484440421E-02) atom 38 : 12.35755010 ( 0.1484441170E-02) atom 39 : 12.35761569 ( 0.1484438539E-02) atom 40 : 12.36060723 ( 0.1484833659E-02) atom 41 : 12.35761569 ( 0.1484438539E-02) atom 42 : 12.36060723 ( 0.1484833659E-02) atom 43 : 12.35753283 ( 0.1484440421E-02) atom 44 : 12.35755010 ( 0.1484441170E-02) atom 45 : 12.35753283 ( 0.1484440421E-02) atom 46 : 12.35755010 ( 0.1484441170E-02) atom 47 : 12.35757441 ( 0.1484440497E-02) atom 48 : 12.35737960 ( 0.1484440605E-02) atom 49 : 12.35758172 ( 0.1484439686E-02) atom 50 : 12.35760177 ( 0.1484440500E-02) atom 51 : 12.35454047 ( 0.1484049813E-02) atom 52 : 12.35751576 ( 0.1484442490E-02) atom 53 : 12.35775479 ( 0.1484440466E-02) atom 54 : 12.35755939 ( 0.1484440425E-02) atom 55 : 12.35758172 ( 0.1484439686E-02) atom 56 : 12.35760177 ( 0.1484440500E-02) atom 57 : 12.35758172 ( 0.1484439686E-02) atom 58 : 12.35760177 ( 0.1484440500E-02) atom 59 : 12.35775479 ( 0.1484440466E-02) atom 60 : 12.35755939 ( 0.1484440425E-02) atom 61 : 12.35454047 ( 0.1484049813E-02) atom 62 : 12.35751576 ( 0.1484442490E-02) atom 63 : 12.35758172 ( 0.1484439686E-02) atom 64 : 12.35760177 ( 0.1484440500E-02) total in muffin-tins : 790.8827192 total charge : 896.0000000 Time (CPU seconds) : 596.99 +--------------------+ | Loop number : 2 | +--------------------+ Energies : Fermi : 0.114092339107 sum of eigenvalues : -10176.6727446 electron kinetic : 18442.5712194 core electron kinetic : 18143.2203949 Coulomb : -35765.7814054 Coulomb potential : -26939.6570452 nuclear-nuclear : -2783.61993976 electron-nuclear : -39024.6658860 Hartree : 6042.50442040 Madelung : -22295.9528828 xc potential : -1679.58691878 exchange : -1202.58270746 correlation : -68.7267930116 electron entropic : -0.583255324097E-14 total energy : -18594.5196865 Density of states at Fermi energy : 0.1719945586E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.9394385657E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.9394385657E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 105.1645976 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.35681413 ( 0.1484403672E-02) atom 2 : 12.35677595 ( 0.1484397803E-02) atom 3 : 12.35677719 ( 0.1484397719E-02) atom 4 : 12.35677875 ( 0.1484397660E-02) atom 5 : 12.35677719 ( 0.1484397719E-02) atom 6 : 12.35677875 ( 0.1484397660E-02) atom 7 : 12.35677750 ( 0.1484397596E-02) atom 8 : 12.35677814 ( 0.1484397783E-02) atom 9 : 12.35636480 ( 0.1484396160E-02) atom 10 : 12.35680722 ( 0.1484397804E-02) atom 11 : 12.35718440 ( 0.1484399133E-02) atom 12 : 12.35674839 ( 0.1484397579E-02) atom 13 : 12.35718440 ( 0.1484399133E-02) atom 14 : 12.35674839 ( 0.1484397579E-02) atom 15 : 12.35636480 ( 0.1484396160E-02) atom 16 : 12.35680722 ( 0.1484397804E-02) atom 17 : 12.35678890 ( 0.1484389106E-02) atom 18 : 12.35676502 ( 0.1484406761E-02) atom 19 : 12.35677516 ( 0.1484397717E-02) atom 20 : 12.35677986 ( 0.1484397910E-02) atom 21 : 12.35678890 ( 0.1484389106E-02) atom 22 : 12.35676502 ( 0.1484406761E-02) atom 23 : 12.35677516 ( 0.1484397717E-02) atom 24 : 12.35677986 ( 0.1484397910E-02) atom 25 : 12.35678890 ( 0.1484389106E-02) atom 26 : 12.35676502 ( 0.1484406761E-02) atom 27 : 12.35678890 ( 0.1484389106E-02) atom 28 : 12.35676502 ( 0.1484406761E-02) atom 29 : 12.35677516 ( 0.1484397717E-02) atom 30 : 12.35677986 ( 0.1484397910E-02) atom 31 : 12.35677516 ( 0.1484397717E-02) atom 32 : 12.35677986 ( 0.1484397910E-02) atom 33 : 12.35683508 ( 0.1484397656E-02) atom 34 : 12.35664513 ( 0.1484396817E-02) atom 35 : 12.35679344 ( 0.1484397459E-02) atom 36 : 12.35681076 ( 0.1484398259E-02) atom 37 : 12.35679344 ( 0.1484397459E-02) atom 38 : 12.35681076 ( 0.1484398259E-02) atom 39 : 12.35687719 ( 0.1484395935E-02) atom 40 : 12.35984227 ( 0.1484796468E-02) atom 41 : 12.35687719 ( 0.1484395935E-02) atom 42 : 12.35984227 ( 0.1484796468E-02) atom 43 : 12.35679344 ( 0.1484397459E-02) atom 44 : 12.35681076 ( 0.1484398259E-02) atom 45 : 12.35679344 ( 0.1484397459E-02) atom 46 : 12.35681076 ( 0.1484398259E-02) atom 47 : 12.35683508 ( 0.1484397656E-02) atom 48 : 12.35664513 ( 0.1484396817E-02) atom 49 : 12.35684228 ( 0.1484396979E-02) atom 50 : 12.35686222 ( 0.1484397783E-02) atom 51 : 12.35382695 ( 0.1484001684E-02) atom 52 : 12.35677550 ( 0.1484399466E-02) atom 53 : 12.35701034 ( 0.1484398268E-02) atom 54 : 12.35681979 ( 0.1484397560E-02) atom 55 : 12.35684228 ( 0.1484396979E-02) atom 56 : 12.35686222 ( 0.1484397783E-02) atom 57 : 12.35684228 ( 0.1484396979E-02) atom 58 : 12.35686222 ( 0.1484397783E-02) atom 59 : 12.35701034 ( 0.1484398268E-02) atom 60 : 12.35681979 ( 0.1484397560E-02) atom 61 : 12.35382695 ( 0.1484001684E-02) atom 62 : 12.35677550 ( 0.1484399466E-02) atom 63 : 12.35684228 ( 0.1484396979E-02) atom 64 : 12.35686222 ( 0.1484397783E-02) total in muffin-tins : 790.8354024 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.1964774316 ( 0.1000000000E-05) Absolute change in total energy (target) : 1.073126512 ( 0.1000000000E-03) Time (CPU seconds) : 1165.43 +--------------------+ | Loop number : 3 | +--------------------+ Energies : Fermi : 0.150949583116 sum of eigenvalues : -10142.6926262 electron kinetic : 18479.8724549 core electron kinetic : 18149.6416391 Coulomb : -35762.1752221 Coulomb potential : -26943.7531264 nuclear-nuclear : -2783.61993976 electron-nuclear : -39013.3574384 Hartree : 6034.80215602 Madelung : -22290.2986590 xc potential : -1678.81195482 exchange : -1202.02594438 correlation : -68.6960413220 electron entropic : -0.597841457412E-14 total energy : -18553.0247529 Density of states at Fermi energy : 0.1758633744E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.8738653848E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.8738653848E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 106.9439239 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.32901549 ( 0.1476681184E-02) atom 2 : 12.32897653 ( 0.1476672666E-02) atom 3 : 12.32897672 ( 0.1476672664E-02) atom 4 : 12.32898299 ( 0.1476672528E-02) atom 5 : 12.32897672 ( 0.1476672664E-02) atom 6 : 12.32898299 ( 0.1476672528E-02) atom 7 : 12.32898087 ( 0.1476672458E-02) atom 8 : 12.32898489 ( 0.1476672373E-02) atom 9 : 12.32857484 ( 0.1476697442E-02) atom 10 : 12.32903494 ( 0.1476669852E-02) atom 11 : 12.32937153 ( 0.1476648377E-02) atom 12 : 12.32892887 ( 0.1476675092E-02) atom 13 : 12.32937153 ( 0.1476648377E-02) atom 14 : 12.32892887 ( 0.1476675092E-02) atom 15 : 12.32857484 ( 0.1476697442E-02) atom 16 : 12.32903494 ( 0.1476669852E-02) atom 17 : 12.32877259 ( 0.1476675208E-02) atom 18 : 12.32917961 ( 0.1476671053E-02) atom 19 : 12.32899024 ( 0.1476668952E-02) atom 20 : 12.32897214 ( 0.1476676129E-02) atom 21 : 12.32877259 ( 0.1476675208E-02) atom 22 : 12.32917961 ( 0.1476671053E-02) atom 23 : 12.32899024 ( 0.1476668952E-02) atom 24 : 12.32897214 ( 0.1476676129E-02) atom 25 : 12.32877259 ( 0.1476675208E-02) atom 26 : 12.32917961 ( 0.1476671053E-02) atom 27 : 12.32877259 ( 0.1476675208E-02) atom 28 : 12.32917961 ( 0.1476671053E-02) atom 29 : 12.32899024 ( 0.1476668952E-02) atom 30 : 12.32897214 ( 0.1476676129E-02) atom 31 : 12.32899024 ( 0.1476668952E-02) atom 32 : 12.32897214 ( 0.1476676129E-02) atom 33 : 12.32900775 ( 0.1476671244E-02) atom 34 : 12.32883812 ( 0.1476677871E-02) atom 35 : 12.32899706 ( 0.1476664414E-02) atom 36 : 12.32905405 ( 0.1476668305E-02) atom 37 : 12.32899706 ( 0.1476664414E-02) atom 38 : 12.32905405 ( 0.1476668305E-02) atom 39 : 12.32887823 ( 0.1476681733E-02) atom 40 : 12.33191395 ( 0.1477089021E-02) atom 41 : 12.32887823 ( 0.1476681733E-02) atom 42 : 12.33191395 ( 0.1477089021E-02) atom 43 : 12.32899706 ( 0.1476664414E-02) atom 44 : 12.32905405 ( 0.1476668305E-02) atom 45 : 12.32899706 ( 0.1476664414E-02) atom 46 : 12.32905405 ( 0.1476668305E-02) atom 47 : 12.32900775 ( 0.1476671244E-02) atom 48 : 12.32883812 ( 0.1476677871E-02) atom 49 : 12.32898497 ( 0.1476670399E-02) atom 50 : 12.32905280 ( 0.1476673628E-02) atom 51 : 12.32612786 ( 0.1476255517E-02) atom 52 : 12.32916193 ( 0.1476657153E-02) atom 53 : 12.32920981 ( 0.1476660091E-02) atom 54 : 12.32904468 ( 0.1476666694E-02) atom 55 : 12.32898497 ( 0.1476670399E-02) atom 56 : 12.32905280 ( 0.1476673628E-02) atom 57 : 12.32898497 ( 0.1476670399E-02) atom 58 : 12.32905280 ( 0.1476673628E-02) atom 59 : 12.32920981 ( 0.1476660091E-02) atom 60 : 12.32904468 ( 0.1476666694E-02) atom 61 : 12.32612786 ( 0.1476255517E-02) atom 62 : 12.32916193 ( 0.1476657153E-02) atom 63 : 12.32898497 ( 0.1476670399E-02) atom 64 : 12.32905280 ( 0.1476673628E-02) total in muffin-tins : 789.0560761 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.1191766182 ( 0.1000000000E-05) Absolute change in total energy (target) : 41.76321521 ( 0.1000000000E-03) Time (CPU seconds) : 1734.89 +--------------------+ | Loop number : 4 | +--------------------+ Energies : Fermi : 0.180168280664 sum of eigenvalues : -10116.8564883 electron kinetic : 18508.3133893 core electron kinetic : 18159.1117994 Coulomb : -35760.0902661 Coulomb potential : -26946.8577444 nuclear-nuclear : -2783.61993976 electron-nuclear : -39006.0829082 Hartree : 6029.61258185 Madelung : -22286.6613938 xc potential : -1678.31213321 exchange : -1201.66768554 correlation : -68.6751768460 electron entropic : -0.608056557941E-14 total energy : -18522.1197391 Density of states at Fermi energy : 0.1798128799E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.8278901254E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.8278901254E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 108.2096409 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.30925268 ( 0.1467261811E-02) atom 2 : 12.30920656 ( 0.1467251320E-02) atom 3 : 12.30920935 ( 0.1467251282E-02) atom 4 : 12.30919751 ( 0.1467252211E-02) atom 5 : 12.30920935 ( 0.1467251282E-02) atom 6 : 12.30919751 ( 0.1467252211E-02) atom 7 : 12.30919955 ( 0.1467251890E-02) atom 8 : 12.30918979 ( 0.1467252735E-02) atom 9 : 12.30914498 ( 0.1467236453E-02) atom 10 : 12.30918815 ( 0.1467258716E-02) atom 11 : 12.30927321 ( 0.1467265213E-02) atom 12 : 12.30920711 ( 0.1467245459E-02) atom 13 : 12.30927321 ( 0.1467265213E-02) atom 14 : 12.30920711 ( 0.1467245459E-02) atom 15 : 12.30914498 ( 0.1467236453E-02) atom 16 : 12.30918815 ( 0.1467258716E-02) atom 17 : 12.30949285 ( 0.1467203349E-02) atom 18 : 12.30892504 ( 0.1467298904E-02) atom 19 : 12.30926948 ( 0.1467251183E-02) atom 20 : 12.30912801 ( 0.1467252766E-02) atom 21 : 12.30949285 ( 0.1467203349E-02) atom 22 : 12.30892504 ( 0.1467298904E-02) atom 23 : 12.30926948 ( 0.1467251183E-02) atom 24 : 12.30912801 ( 0.1467252766E-02) atom 25 : 12.30949285 ( 0.1467203349E-02) atom 26 : 12.30892504 ( 0.1467298904E-02) atom 27 : 12.30949285 ( 0.1467203349E-02) atom 28 : 12.30892504 ( 0.1467298904E-02) atom 29 : 12.30926948 ( 0.1467251183E-02) atom 30 : 12.30912801 ( 0.1467252766E-02) atom 31 : 12.30926948 ( 0.1467251183E-02) atom 32 : 12.30912801 ( 0.1467252766E-02) atom 33 : 12.30930441 ( 0.1467242614E-02) atom 34 : 12.30913798 ( 0.1467234868E-02) atom 35 : 12.30930500 ( 0.1467239898E-02) atom 36 : 12.30911022 ( 0.1467254553E-02) atom 37 : 12.30930500 ( 0.1467239898E-02) atom 38 : 12.30911022 ( 0.1467254553E-02) atom 39 : 12.30955345 ( 0.1467215428E-02) atom 40 : 12.31131277 ( 0.1467783323E-02) atom 41 : 12.30955345 ( 0.1467215428E-02) atom 42 : 12.31131277 ( 0.1467783323E-02) atom 43 : 12.30930500 ( 0.1467239898E-02) atom 44 : 12.30911022 ( 0.1467254553E-02) atom 45 : 12.30930500 ( 0.1467239898E-02) atom 46 : 12.30911022 ( 0.1467254553E-02) atom 47 : 12.30930441 ( 0.1467242614E-02) atom 48 : 12.30913798 ( 0.1467234868E-02) atom 49 : 12.30938280 ( 0.1467235856E-02) atom 50 : 12.30917115 ( 0.1467251999E-02) atom 51 : 12.30721895 ( 0.1466710055E-02) atom 52 : 12.30893641 ( 0.1467275395E-02) atom 53 : 12.30934184 ( 0.1467256493E-02) atom 54 : 12.30916004 ( 0.1467249892E-02) atom 55 : 12.30938280 ( 0.1467235856E-02) atom 56 : 12.30917115 ( 0.1467251999E-02) atom 57 : 12.30938280 ( 0.1467235856E-02) atom 58 : 12.30917115 ( 0.1467251999E-02) atom 59 : 12.30934184 ( 0.1467256493E-02) atom 60 : 12.30916004 ( 0.1467249892E-02) atom 61 : 12.30721895 ( 0.1466710055E-02) atom 62 : 12.30893641 ( 0.1467275395E-02) atom 63 : 12.30938280 ( 0.1467235856E-02) atom 64 : 12.30917115 ( 0.1467251999E-02) total in muffin-tins : 787.7903591 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.5537864876E-01 ( 0.1000000000E-05) Absolute change in total energy (target) : 41.34581756 ( 0.1000000000E-03) Time (CPU seconds) : 2307.91 +--------------------+ | Loop number : 5 | +--------------------+ Energies : Fermi : 0.196180117801 sum of eigenvalues : -10103.1266039 electron kinetic : 18523.3402318 core electron kinetic : 18165.6758102 Coulomb : -35759.1856258 Coulomb potential : -26948.3829605 nuclear-nuclear : -2783.61993976 electron-nuclear : -39002.7484116 Hartree : 6027.18272555 Madelung : -22284.9941455 xc potential : -1678.08387527 exchange : -1201.50429263 correlation : -68.6653807549 electron entropic : -0.600751776602E-14 total energy : -18506.0150673 Density of states at Fermi energy : 0.1777575730E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.8052654515E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.8052654515E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 108.8219431 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29965633 ( 0.1460927825E-02) atom 2 : 12.29963027 ( 0.1460914662E-02) atom 3 : 12.29962493 ( 0.1460915456E-02) atom 4 : 12.29965251 ( 0.1460913227E-02) atom 5 : 12.29962493 ( 0.1460915456E-02) atom 6 : 12.29965251 ( 0.1460913227E-02) atom 7 : 12.29964615 ( 0.1460913619E-02) atom 8 : 12.29967109 ( 0.1460911768E-02) atom 9 : 12.29944268 ( 0.1460920140E-02) atom 10 : 12.29966785 ( 0.1460912520E-02) atom 11 : 12.29980292 ( 0.1460909884E-02) atom 12 : 12.29963558 ( 0.1460913951E-02) atom 13 : 12.29980292 ( 0.1460909884E-02) atom 14 : 12.29963558 ( 0.1460913951E-02) atom 15 : 12.29944268 ( 0.1460920140E-02) atom 16 : 12.29966785 ( 0.1460912520E-02) atom 17 : 12.29902730 ( 0.1460949579E-02) atom 18 : 12.30022645 ( 0.1460880536E-02) atom 19 : 12.29937760 ( 0.1460927558E-02) atom 20 : 12.29992011 ( 0.1460899583E-02) atom 21 : 12.29902730 ( 0.1460949579E-02) atom 22 : 12.30022645 ( 0.1460880536E-02) atom 23 : 12.29937760 ( 0.1460927558E-02) atom 24 : 12.29992011 ( 0.1460899583E-02) atom 25 : 12.29902730 ( 0.1460949579E-02) atom 26 : 12.30022645 ( 0.1460880536E-02) atom 27 : 12.29902730 ( 0.1460949579E-02) atom 28 : 12.30022645 ( 0.1460880536E-02) atom 29 : 12.29937760 ( 0.1460927558E-02) atom 30 : 12.29992011 ( 0.1460899583E-02) atom 31 : 12.29937760 ( 0.1460927558E-02) atom 32 : 12.29992011 ( 0.1460899583E-02) atom 33 : 12.29950576 ( 0.1460918396E-02) atom 34 : 12.29977765 ( 0.1460890339E-02) atom 35 : 12.29942079 ( 0.1460917800E-02) atom 36 : 12.29995221 ( 0.1460884988E-02) atom 37 : 12.29942079 ( 0.1460917800E-02) atom 38 : 12.29995221 ( 0.1460884988E-02) atom 39 : 12.29919641 ( 0.1460955463E-02) atom 40 : 12.30225287 ( 0.1461405577E-02) atom 41 : 12.29919641 ( 0.1460955463E-02) atom 42 : 12.30225287 ( 0.1461405577E-02) atom 43 : 12.29942079 ( 0.1460917800E-02) atom 44 : 12.29995221 ( 0.1460884988E-02) atom 45 : 12.29942079 ( 0.1460917800E-02) atom 46 : 12.29995221 ( 0.1460884988E-02) atom 47 : 12.29950576 ( 0.1460918396E-02) atom 48 : 12.29977765 ( 0.1460890339E-02) atom 49 : 12.29937761 ( 0.1460930528E-02) atom 50 : 12.29994750 ( 0.1460894200E-02) atom 51 : 12.29705426 ( 0.1460418705E-02) atom 52 : 12.30014095 ( 0.1460859531E-02) atom 53 : 12.29958244 ( 0.1460922837E-02) atom 54 : 12.29989062 ( 0.1460892216E-02) atom 55 : 12.29937761 ( 0.1460930528E-02) atom 56 : 12.29994750 ( 0.1460894200E-02) atom 57 : 12.29937761 ( 0.1460930528E-02) atom 58 : 12.29994750 ( 0.1460894200E-02) atom 59 : 12.29958244 ( 0.1460922837E-02) atom 60 : 12.29989062 ( 0.1460892216E-02) atom 61 : 12.29705426 ( 0.1460418705E-02) atom 62 : 12.30014095 ( 0.1460859531E-02) atom 63 : 12.29937761 ( 0.1460930528E-02) atom 64 : 12.29994750 ( 0.1460894200E-02) total in muffin-tins : 787.1780569 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.1913612974E-01 ( 0.1000000000E-05) Absolute change in total energy (target) : 26.44112618 ( 0.1000000000E-03) Time (CPU seconds) : 2877.49 +--------------------+ | Loop number : 6 | +--------------------+ Energies : Fermi : 0.202205296439 sum of eigenvalues : -10098.0302866 electron kinetic : 18528.8259862 core electron kinetic : 18168.1047671 Coulomb : -35758.8657152 Coulomb potential : -26948.8466641 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.6448869 Hartree : 6026.39911137 Madelung : -22284.4423832 xc potential : -1678.00960868 exchange : -1201.45108932 correlation : -68.6622450719 electron entropic : -0.609479249952E-14 total energy : -18500.1530634 Density of states at Fermi energy : 0.1802054478E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7984911790E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7984911790E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0191001 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29664217 ( 0.1458285917E-02) atom 2 : 12.29657209 ( 0.1458275585E-02) atom 3 : 12.29658317 ( 0.1458274830E-02) atom 4 : 12.29653154 ( 0.1458278717E-02) atom 5 : 12.29658317 ( 0.1458274830E-02) atom 6 : 12.29653154 ( 0.1458278717E-02) atom 7 : 12.29654203 ( 0.1458277825E-02) atom 8 : 12.29649296 ( 0.1458281531E-02) atom 9 : 12.29660714 ( 0.1458251107E-02) atom 10 : 12.29654904 ( 0.1458280907E-02) atom 11 : 12.29655812 ( 0.1458297487E-02) atom 12 : 12.29651422 ( 0.1458276448E-02) atom 13 : 12.29655812 ( 0.1458297487E-02) atom 14 : 12.29651422 ( 0.1458276448E-02) atom 15 : 12.29660714 ( 0.1458251107E-02) atom 16 : 12.29654904 ( 0.1458280907E-02) atom 17 : 12.29748313 ( 0.1458180647E-02) atom 18 : 12.29567297 ( 0.1458369662E-02) atom 19 : 12.29716755 ( 0.1458235055E-02) atom 20 : 12.29590649 ( 0.1458321280E-02) atom 21 : 12.29748313 ( 0.1458180647E-02) atom 22 : 12.29567297 ( 0.1458369662E-02) atom 23 : 12.29716755 ( 0.1458235055E-02) atom 24 : 12.29590649 ( 0.1458321280E-02) atom 25 : 12.29748313 ( 0.1458180647E-02) atom 26 : 12.29567297 ( 0.1458369662E-02) atom 27 : 12.29748313 ( 0.1458180647E-02) atom 28 : 12.29567297 ( 0.1458369662E-02) atom 29 : 12.29716755 ( 0.1458235055E-02) atom 30 : 12.29590649 ( 0.1458321280E-02) atom 31 : 12.29716755 ( 0.1458235055E-02) atom 32 : 12.29590649 ( 0.1458321280E-02) atom 33 : 12.29699424 ( 0.1458243352E-02) atom 34 : 12.29614706 ( 0.1458282422E-02) atom 35 : 12.29707525 ( 0.1458227686E-02) atom 36 : 12.29604439 ( 0.1458309866E-02) atom 37 : 12.29707525 ( 0.1458227686E-02) atom 38 : 12.29604439 ( 0.1458309866E-02) atom 39 : 12.29736547 ( 0.1458203510E-02) atom 40 : 12.29802573 ( 0.1458880518E-02) atom 41 : 12.29736547 ( 0.1458203510E-02) atom 42 : 12.29802573 ( 0.1458880518E-02) atom 43 : 12.29707525 ( 0.1458227686E-02) atom 44 : 12.29604439 ( 0.1458309866E-02) atom 45 : 12.29707525 ( 0.1458227686E-02) atom 46 : 12.29604439 ( 0.1458309866E-02) atom 47 : 12.29699424 ( 0.1458243352E-02) atom 48 : 12.29614706 ( 0.1458282422E-02) atom 49 : 12.29717724 ( 0.1458225001E-02) atom 50 : 12.29607502 ( 0.1458312960E-02) atom 51 : 12.29528572 ( 0.1457654069E-02) atom 52 : 12.29584195 ( 0.1458332599E-02) atom 53 : 12.29701844 ( 0.1458256975E-02) atom 54 : 12.29609943 ( 0.1458301668E-02) atom 55 : 12.29717724 ( 0.1458225001E-02) atom 56 : 12.29607502 ( 0.1458312960E-02) atom 57 : 12.29717724 ( 0.1458225001E-02) atom 58 : 12.29607502 ( 0.1458312960E-02) atom 59 : 12.29701844 ( 0.1458256975E-02) atom 60 : 12.29609943 ( 0.1458301668E-02) atom 61 : 12.29528572 ( 0.1457654069E-02) atom 62 : 12.29584195 ( 0.1458332599E-02) atom 63 : 12.29717724 ( 0.1458225001E-02) atom 64 : 12.29607502 ( 0.1458312960E-02) total in muffin-tins : 786.9808999 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.5000605179E-02 ( 0.1000000000E-05) Absolute change in total energy (target) : 12.47228546 ( 0.1000000000E-03) Time (CPU seconds) : 3449.94 +--------------------+ | Loop number : 7 | +--------------------+ Energies : Fermi : 0.204284820919 sum of eigenvalues : -10096.2844220 electron kinetic : 18530.6677399 core electron kinetic : 18169.3795775 Coulomb : -35758.7172135 Coulomb potential : -26948.9698720 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.2246756 Hartree : 6026.12740183 Madelung : -22284.2322776 xc potential : -1677.98228993 exchange : -1201.43143237 correlation : -68.6611985961 electron entropic : -0.581742221451E-14 total energy : -18498.1421046 Density of states at Fermi energy : 0.1719263149E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7948115840E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7948115840E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0818694 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29556044 ( 0.1457502011E-02) atom 2 : 12.29555830 ( 0.1457486903E-02) atom 3 : 12.29554423 ( 0.1457487908E-02) atom 4 : 12.29560965 ( 0.1457482762E-02) atom 5 : 12.29554423 ( 0.1457487908E-02) atom 6 : 12.29560965 ( 0.1457482762E-02) atom 7 : 12.29559552 ( 0.1457483698E-02) atom 8 : 12.29566043 ( 0.1457478999E-02) atom 9 : 12.29545495 ( 0.1457479343E-02) atom 10 : 12.29560247 ( 0.1457486501E-02) atom 11 : 12.29563225 ( 0.1457495771E-02) atom 12 : 12.29561713 ( 0.1457479345E-02) atom 13 : 12.29563225 ( 0.1457495771E-02) atom 14 : 12.29561713 ( 0.1457479345E-02) atom 15 : 12.29545495 ( 0.1457479343E-02) atom 16 : 12.29560247 ( 0.1457486501E-02) atom 17 : 12.29441717 ( 0.1457561604E-02) atom 18 : 12.29668566 ( 0.1457413174E-02) atom 19 : 12.29469352 ( 0.1457548433E-02) atom 20 : 12.29651218 ( 0.1457418048E-02) atom 21 : 12.29441717 ( 0.1457561604E-02) atom 22 : 12.29668566 ( 0.1457413174E-02) atom 23 : 12.29469352 ( 0.1457548433E-02) atom 24 : 12.29651218 ( 0.1457418048E-02) atom 25 : 12.29441717 ( 0.1457561604E-02) atom 26 : 12.29668566 ( 0.1457413174E-02) atom 27 : 12.29441717 ( 0.1457561604E-02) atom 28 : 12.29668566 ( 0.1457413174E-02) atom 29 : 12.29469352 ( 0.1457548433E-02) atom 30 : 12.29651218 ( 0.1457418048E-02) atom 31 : 12.29469352 ( 0.1457548433E-02) atom 32 : 12.29651218 ( 0.1457418048E-02) atom 33 : 12.29504084 ( 0.1457519732E-02) atom 34 : 12.29619594 ( 0.1457421610E-02) atom 35 : 12.29493245 ( 0.1457522270E-02) atom 36 : 12.29630082 ( 0.1457422751E-02) atom 37 : 12.29493245 ( 0.1457522270E-02) atom 38 : 12.29630082 ( 0.1457422751E-02) atom 39 : 12.29478605 ( 0.1457549869E-02) atom 40 : 12.29840626 ( 0.1457975888E-02) atom 41 : 12.29478605 ( 0.1457549869E-02) atom 42 : 12.29840626 ( 0.1457975888E-02) atom 43 : 12.29493245 ( 0.1457522270E-02) atom 44 : 12.29630082 ( 0.1457422751E-02) atom 45 : 12.29493245 ( 0.1457522270E-02) atom 46 : 12.29630082 ( 0.1457422751E-02) atom 47 : 12.29504084 ( 0.1457519732E-02) atom 48 : 12.29619594 ( 0.1457421610E-02) atom 49 : 12.29487823 ( 0.1457535414E-02) atom 50 : 12.29633707 ( 0.1457428830E-02) atom 51 : 12.29270585 ( 0.1456994789E-02) atom 52 : 12.29641188 ( 0.1457406857E-02) atom 53 : 12.29505418 ( 0.1457531124E-02) atom 54 : 12.29630202 ( 0.1457425718E-02) atom 55 : 12.29487823 ( 0.1457535414E-02) atom 56 : 12.29633707 ( 0.1457428830E-02) atom 57 : 12.29487823 ( 0.1457535414E-02) atom 58 : 12.29633707 ( 0.1457428830E-02) atom 59 : 12.29505418 ( 0.1457531124E-02) atom 60 : 12.29630202 ( 0.1457425718E-02) atom 61 : 12.29270585 ( 0.1456994789E-02) atom 62 : 12.29641188 ( 0.1457406857E-02) atom 63 : 12.29487823 ( 0.1457535414E-02) atom 64 : 12.29633707 ( 0.1457428830E-02) total in muffin-tins : 786.9181306 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.1326772520E-02 ( 0.1000000000E-05) Absolute change in total energy (target) : 5.129030192 ( 0.1000000000E-03) Time (CPU seconds) : 4020.78 +--------------------+ | Loop number : 8 | +--------------------+ Energies : Fermi : 0.204152505497 sum of eigenvalues : -10096.3621690 electron kinetic : 18530.5464329 core electron kinetic : 18169.3070920 Coulomb : -35758.7227886 Coulomb potential : -26948.9218804 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.2838172 Hartree : 6026.18096840 Madelung : -22284.2618484 xc potential : -1677.98672153 exchange : -1201.43457768 correlation : -68.6614222790 electron entropic : -0.618256892505E-14 total energy : -18498.2723556 Density of states at Fermi energy : 0.1821570787E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7968316974E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7968316974E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0674654 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29585407 ( 0.1457472416E-02) atom 2 : 12.29580554 ( 0.1457460812E-02) atom 3 : 12.29580841 ( 0.1457460574E-02) atom 4 : 12.29579668 ( 0.1457461451E-02) atom 5 : 12.29580841 ( 0.1457460574E-02) atom 6 : 12.29579668 ( 0.1457461451E-02) atom 7 : 12.29579875 ( 0.1457461310E-02) atom 8 : 12.29578616 ( 0.1457462253E-02) atom 9 : 12.29573846 ( 0.1457449204E-02) atom 10 : 12.29580292 ( 0.1457463502E-02) atom 11 : 12.29587555 ( 0.1457471359E-02) atom 12 : 12.29578936 ( 0.1457459398E-02) atom 13 : 12.29587555 ( 0.1457471359E-02) atom 14 : 12.29578936 ( 0.1457459398E-02) atom 15 : 12.29573846 ( 0.1457449204E-02) atom 16 : 12.29580292 ( 0.1457463502E-02) atom 17 : 12.29591677 ( 0.1457436309E-02) atom 18 : 12.29569644 ( 0.1457484913E-02) atom 19 : 12.29601733 ( 0.1457441697E-02) atom 20 : 12.29557746 ( 0.1457480989E-02) atom 21 : 12.29591677 ( 0.1457436309E-02) atom 22 : 12.29569644 ( 0.1457484913E-02) atom 23 : 12.29601733 ( 0.1457441697E-02) atom 24 : 12.29557746 ( 0.1457480989E-02) atom 25 : 12.29591677 ( 0.1457436309E-02) atom 26 : 12.29569644 ( 0.1457484913E-02) atom 27 : 12.29591677 ( 0.1457436309E-02) atom 28 : 12.29569644 ( 0.1457484913E-02) atom 29 : 12.29601733 ( 0.1457441697E-02) atom 30 : 12.29557746 ( 0.1457480989E-02) atom 31 : 12.29601733 ( 0.1457441697E-02) atom 32 : 12.29557746 ( 0.1457480989E-02) atom 33 : 12.29598702 ( 0.1457441799E-02) atom 34 : 12.29563134 ( 0.1457455393E-02) atom 35 : 12.29596045 ( 0.1457436163E-02) atom 36 : 12.29570671 ( 0.1457461970E-02) atom 37 : 12.29596045 ( 0.1457436163E-02) atom 38 : 12.29570671 ( 0.1457461970E-02) atom 39 : 12.29593401 ( 0.1457451158E-02) atom 40 : 12.29781836 ( 0.1458016996E-02) atom 41 : 12.29593401 ( 0.1457451158E-02) atom 42 : 12.29781836 ( 0.1458016996E-02) atom 43 : 12.29596045 ( 0.1457436163E-02) atom 44 : 12.29570671 ( 0.1457461970E-02) atom 45 : 12.29596045 ( 0.1457436163E-02) atom 46 : 12.29570671 ( 0.1457461970E-02) atom 47 : 12.29598702 ( 0.1457441799E-02) atom 48 : 12.29563134 ( 0.1457455393E-02) atom 49 : 12.29597642 ( 0.1457443034E-02) atom 50 : 12.29570636 ( 0.1457470187E-02) atom 51 : 12.29389683 ( 0.1456892891E-02) atom 52 : 12.29574572 ( 0.1457454340E-02) atom 53 : 12.29603901 ( 0.1457450733E-02) atom 54 : 12.29566547 ( 0.1457465839E-02) atom 55 : 12.29597642 ( 0.1457443034E-02) atom 56 : 12.29570636 ( 0.1457470187E-02) atom 57 : 12.29597642 ( 0.1457443034E-02) atom 58 : 12.29570636 ( 0.1457470187E-02) atom 59 : 12.29603901 ( 0.1457450733E-02) atom 60 : 12.29566547 ( 0.1457465839E-02) atom 61 : 12.29389683 ( 0.1456892891E-02) atom 62 : 12.29574572 ( 0.1457454340E-02) atom 63 : 12.29597642 ( 0.1457443034E-02) atom 64 : 12.29570636 ( 0.1457470187E-02) total in muffin-tins : 786.9325346 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.2594216285E-03 ( 0.1000000000E-05) Absolute change in total energy (target) : 1.152006507 ( 0.1000000000E-03) Time (CPU seconds) : 4591.98 +--------------------+ | Loop number : 9 | +--------------------+ Energies : Fermi : 0.204110686729 sum of eigenvalues : -10096.3983529 electron kinetic : 18530.4770292 core electron kinetic : 18169.2549677 Coulomb : -35758.7134654 Coulomb potential : -26948.8870739 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.2999774 Hartree : 6026.20645171 Madelung : -22284.2699284 xc potential : -1677.98830813 exchange : -1201.43567212 correlation : -68.6615416266 electron entropic : -0.612431238061E-14 total energy : -18498.3336500 Density of states at Fermi energy : 0.1813242460E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7971274814E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7971274814E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0588035 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29597735 ( 0.1457502876E-02) atom 2 : 12.29593734 ( 0.1457490485E-02) atom 3 : 12.29593710 ( 0.1457490616E-02) atom 4 : 12.29593740 ( 0.1457490573E-02) atom 5 : 12.29593710 ( 0.1457490616E-02) atom 6 : 12.29593740 ( 0.1457490573E-02) atom 7 : 12.29593682 ( 0.1457490566E-02) atom 8 : 12.29593821 ( 0.1457490442E-02) atom 9 : 12.29590848 ( 0.1457473582E-02) atom 10 : 12.29595061 ( 0.1457492535E-02) atom 11 : 12.29596438 ( 0.1457507066E-02) atom 12 : 12.29592437 ( 0.1457488597E-02) atom 13 : 12.29596438 ( 0.1457507066E-02) atom 14 : 12.29592437 ( 0.1457488597E-02) atom 15 : 12.29590848 ( 0.1457473582E-02) atom 16 : 12.29595061 ( 0.1457492535E-02) atom 17 : 12.29592908 ( 0.1457472080E-02) atom 18 : 12.29594578 ( 0.1457508891E-02) atom 19 : 12.29588050 ( 0.1457495793E-02) atom 20 : 12.29599417 ( 0.1457485380E-02) atom 21 : 12.29592908 ( 0.1457472080E-02) atom 22 : 12.29594578 ( 0.1457508891E-02) atom 23 : 12.29588050 ( 0.1457495793E-02) atom 24 : 12.29599417 ( 0.1457485380E-02) atom 25 : 12.29592908 ( 0.1457472080E-02) atom 26 : 12.29594578 ( 0.1457508891E-02) atom 27 : 12.29592908 ( 0.1457472080E-02) atom 28 : 12.29594578 ( 0.1457508891E-02) atom 29 : 12.29588050 ( 0.1457495793E-02) atom 30 : 12.29599417 ( 0.1457485380E-02) atom 31 : 12.29588050 ( 0.1457495793E-02) atom 32 : 12.29599417 ( 0.1457485380E-02) atom 33 : 12.29593528 ( 0.1457488040E-02) atom 34 : 12.29599097 ( 0.1457464292E-02) atom 35 : 12.29593972 ( 0.1457479049E-02) atom 36 : 12.29597396 ( 0.1457481217E-02) atom 37 : 12.29593972 ( 0.1457479049E-02) atom 38 : 12.29597396 ( 0.1457481217E-02) atom 39 : 12.29602599 ( 0.1457479765E-02) atom 40 : 12.29800639 ( 0.1458046319E-02) atom 41 : 12.29602599 ( 0.1457479765E-02) atom 42 : 12.29800639 ( 0.1458046319E-02) atom 43 : 12.29593972 ( 0.1457479049E-02) atom 44 : 12.29597396 ( 0.1457481217E-02) atom 45 : 12.29593972 ( 0.1457479049E-02) atom 46 : 12.29597396 ( 0.1457481217E-02) atom 47 : 12.29593528 ( 0.1457488040E-02) atom 48 : 12.29599097 ( 0.1457464292E-02) atom 49 : 12.29597087 ( 0.1457483733E-02) atom 50 : 12.29600566 ( 0.1457485822E-02) atom 51 : 12.29395857 ( 0.1456924096E-02) atom 52 : 12.29591954 ( 0.1457485317E-02) atom 53 : 12.29595405 ( 0.1457500720E-02) atom 54 : 12.29601077 ( 0.1457476856E-02) atom 55 : 12.29597087 ( 0.1457483733E-02) atom 56 : 12.29600566 ( 0.1457485822E-02) atom 57 : 12.29597087 ( 0.1457483733E-02) atom 58 : 12.29600566 ( 0.1457485822E-02) atom 59 : 12.29595405 ( 0.1457500720E-02) atom 60 : 12.29601077 ( 0.1457476856E-02) atom 61 : 12.29395857 ( 0.1456924096E-02) atom 62 : 12.29591954 ( 0.1457485317E-02) atom 63 : 12.29597087 ( 0.1457483733E-02) atom 64 : 12.29600566 ( 0.1457485822E-02) total in muffin-tins : 786.9411965 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.5418343099E-04 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.2267073125 ( 0.1000000000E-03) Time (CPU seconds) : 5161.88 +--------------------+ | Loop number : 10 | +--------------------+ Energies : Fermi : 0.204086999186 sum of eigenvalues : -10096.4123307 electron kinetic : 18530.4462031 core electron kinetic : 18169.2313292 Coulomb : -35758.7065091 Coulomb potential : -26948.8697185 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.3034202 Hartree : 6026.21685082 Madelung : -22284.2716498 xc potential : -1677.98881533 exchange : -1201.43601026 correlation : -68.6615942982 electron entropic : -0.612431228121E-14 total energy : -18498.3579106 Density of states at Fermi energy : 0.1814365613E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7972660805E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7972660805E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0547374 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29604125 ( 0.1457529564E-02) atom 2 : 12.29600054 ( 0.1457517434E-02) atom 3 : 12.29600077 ( 0.1457517404E-02) atom 4 : 12.29600156 ( 0.1457517479E-02) atom 5 : 12.29600077 ( 0.1457517404E-02) atom 6 : 12.29600156 ( 0.1457517479E-02) atom 7 : 12.29600116 ( 0.1457517360E-02) atom 8 : 12.29600159 ( 0.1457517379E-02) atom 9 : 12.29594013 ( 0.1457504426E-02) atom 10 : 12.29600290 ( 0.1457520388E-02) atom 11 : 12.29605919 ( 0.1457529630E-02) atom 12 : 12.29599960 ( 0.1457514256E-02) atom 13 : 12.29605919 ( 0.1457529630E-02) atom 14 : 12.29599960 ( 0.1457514256E-02) atom 15 : 12.29594013 ( 0.1457504426E-02) atom 16 : 12.29600290 ( 0.1457520388E-02) atom 17 : 12.29592968 ( 0.1457506873E-02) atom 18 : 12.29607141 ( 0.1457527897E-02) atom 19 : 12.29602820 ( 0.1457512920E-02) atom 20 : 12.29597433 ( 0.1457521788E-02) atom 21 : 12.29592968 ( 0.1457506873E-02) atom 22 : 12.29607141 ( 0.1457527897E-02) atom 23 : 12.29602820 ( 0.1457512920E-02) atom 24 : 12.29597433 ( 0.1457521788E-02) atom 25 : 12.29592968 ( 0.1457506873E-02) atom 26 : 12.29607141 ( 0.1457527897E-02) atom 27 : 12.29592968 ( 0.1457506873E-02) atom 28 : 12.29607141 ( 0.1457527897E-02) atom 29 : 12.29602820 ( 0.1457512920E-02) atom 30 : 12.29597433 ( 0.1457521788E-02) atom 31 : 12.29602820 ( 0.1457512920E-02) atom 32 : 12.29597433 ( 0.1457521788E-02) atom 33 : 12.29606379 ( 0.1457507688E-02) atom 34 : 12.29596858 ( 0.1457500882E-02) atom 35 : 12.29602698 ( 0.1457503315E-02) atom 36 : 12.29603580 ( 0.1457508037E-02) atom 37 : 12.29602698 ( 0.1457503315E-02) atom 38 : 12.29603580 ( 0.1457508037E-02) atom 39 : 12.29600795 ( 0.1457516766E-02) atom 40 : 12.29812819 ( 0.1458065519E-02) atom 41 : 12.29600795 ( 0.1457516766E-02) atom 42 : 12.29812819 ( 0.1458065519E-02) atom 43 : 12.29602698 ( 0.1457503315E-02) atom 44 : 12.29603580 ( 0.1457508037E-02) atom 45 : 12.29602698 ( 0.1457503315E-02) atom 46 : 12.29603580 ( 0.1457508037E-02) atom 47 : 12.29606379 ( 0.1457507688E-02) atom 48 : 12.29596858 ( 0.1457500882E-02) atom 49 : 12.29603625 ( 0.1457510608E-02) atom 50 : 12.29604607 ( 0.1457515351E-02) atom 51 : 12.29396049 ( 0.1456958533E-02) atom 52 : 12.29606418 ( 0.1457501735E-02) atom 53 : 12.29610448 ( 0.1457517752E-02) atom 54 : 12.29600979 ( 0.1457510948E-02) atom 55 : 12.29603625 ( 0.1457510608E-02) atom 56 : 12.29604607 ( 0.1457515351E-02) atom 57 : 12.29603625 ( 0.1457510608E-02) atom 58 : 12.29604607 ( 0.1457515351E-02) atom 59 : 12.29610448 ( 0.1457517752E-02) atom 60 : 12.29600979 ( 0.1457510948E-02) atom 61 : 12.29396049 ( 0.1456958533E-02) atom 62 : 12.29606418 ( 0.1457501735E-02) atom 63 : 12.29603625 ( 0.1457510608E-02) atom 64 : 12.29604607 ( 0.1457515351E-02) total in muffin-tins : 786.9452626 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.3190681267E-04 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.3241621756E-01 ( 0.1000000000E-03) Time (CPU seconds) : 5735.96 +--------------------+ | Loop number : 11 | +--------------------+ Energies : Fermi : 0.204071189859 sum of eigenvalues : -10096.4201873 electron kinetic : 18530.4264127 core electron kinetic : 18169.2112480 Coulomb : -35758.7008550 Coulomb potential : -26948.8575237 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.3043069 Hartree : 6026.22339160 Madelung : -22284.2720932 xc potential : -1677.98907636 exchange : -1201.43617797 correlation : -68.6616292464 electron entropic : -0.612441994495E-14 total energy : -18498.3722496 Density of states at Fermi energy : 0.1814213268E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7973908934E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7973908934E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0519453 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29608619 ( 0.1457553801E-02) atom 2 : 12.29604493 ( 0.1457541534E-02) atom 3 : 12.29604494 ( 0.1457541665E-02) atom 4 : 12.29604435 ( 0.1457541685E-02) atom 5 : 12.29604494 ( 0.1457541665E-02) atom 6 : 12.29604435 ( 0.1457541685E-02) atom 7 : 12.29604386 ( 0.1457541517E-02) atom 8 : 12.29604349 ( 0.1457541590E-02) atom 9 : 12.29599700 ( 0.1457527222E-02) atom 10 : 12.29605392 ( 0.1457543704E-02) atom 11 : 12.29609097 ( 0.1457555450E-02) atom 12 : 12.29603448 ( 0.1457539427E-02) atom 13 : 12.29609097 ( 0.1457555450E-02) atom 14 : 12.29603448 ( 0.1457539427E-02) atom 15 : 12.29599700 ( 0.1457527222E-02) atom 16 : 12.29605392 ( 0.1457543704E-02) atom 17 : 12.29601014 ( 0.1457526803E-02) atom 18 : 12.29607970 ( 0.1457556388E-02) atom 19 : 12.29603752 ( 0.1457541209E-02) atom 20 : 12.29605074 ( 0.1457541829E-02) atom 21 : 12.29601014 ( 0.1457526803E-02) atom 22 : 12.29607970 ( 0.1457556388E-02) atom 23 : 12.29603752 ( 0.1457541209E-02) atom 24 : 12.29605074 ( 0.1457541829E-02) atom 25 : 12.29601014 ( 0.1457526803E-02) atom 26 : 12.29607970 ( 0.1457556388E-02) atom 27 : 12.29601014 ( 0.1457526803E-02) atom 28 : 12.29607970 ( 0.1457556388E-02) atom 29 : 12.29603752 ( 0.1457541209E-02) atom 30 : 12.29605074 ( 0.1457541829E-02) atom 31 : 12.29603752 ( 0.1457541209E-02) atom 32 : 12.29605074 ( 0.1457541829E-02) atom 33 : 12.29607836 ( 0.1457535102E-02) atom 34 : 12.29604957 ( 0.1457520443E-02) atom 35 : 12.29606478 ( 0.1457528202E-02) atom 36 : 12.29607487 ( 0.1457532714E-02) atom 37 : 12.29606478 ( 0.1457528202E-02) atom 38 : 12.29607487 ( 0.1457532714E-02) atom 39 : 12.29609407 ( 0.1457535715E-02) atom 40 : 12.29814208 ( 0.1458093603E-02) atom 41 : 12.29609407 ( 0.1457535715E-02) atom 42 : 12.29814208 ( 0.1458093603E-02) atom 43 : 12.29606478 ( 0.1457528202E-02) atom 44 : 12.29607487 ( 0.1457532714E-02) atom 45 : 12.29606478 ( 0.1457528202E-02) atom 46 : 12.29607487 ( 0.1457532714E-02) atom 47 : 12.29607836 ( 0.1457535102E-02) atom 48 : 12.29604957 ( 0.1457520443E-02) atom 49 : 12.29608521 ( 0.1457534090E-02) atom 50 : 12.29609451 ( 0.1457538825E-02) atom 51 : 12.29403782 ( 0.1456978697E-02) atom 52 : 12.29606638 ( 0.1457530840E-02) atom 53 : 12.29610954 ( 0.1457546436E-02) atom 54 : 12.29607975 ( 0.1457531924E-02) atom 55 : 12.29608521 ( 0.1457534090E-02) atom 56 : 12.29609451 ( 0.1457538825E-02) atom 57 : 12.29608521 ( 0.1457534090E-02) atom 58 : 12.29609451 ( 0.1457538825E-02) atom 59 : 12.29610954 ( 0.1457546436E-02) atom 60 : 12.29607975 ( 0.1457531924E-02) atom 61 : 12.29403782 ( 0.1456978697E-02) atom 62 : 12.29606638 ( 0.1457530840E-02) atom 63 : 12.29608521 ( 0.1457534090E-02) atom 64 : 12.29609451 ( 0.1457538825E-02) total in muffin-tins : 786.9480547 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.9425930637E-05 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.6234953205E-02 ( 0.1000000000E-03) Time (CPU seconds) : 6306.64 +--------------------+ | Loop number : 12 | +--------------------+ Energies : Fermi : 0.204066161100 sum of eigenvalues : -10096.4196308 electron kinetic : 18530.4222618 core electron kinetic : 18169.2048911 Coulomb : -35758.6974514 Coulomb potential : -26948.8528736 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.3021497 Hartree : 6026.22463809 Madelung : -22284.2710146 xc potential : -1677.98901896 exchange : -1201.43612690 correlation : -68.6616391536 electron entropic : -0.613888055470E-14 total energy : -18498.3729557 Density of states at Fermi energy : 0.1813886937E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7974319849E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7974319849E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0509909 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609825 ( 0.1457571895E-02) atom 2 : 12.29605862 ( 0.1457559379E-02) atom 3 : 12.29605886 ( 0.1457559445E-02) atom 4 : 12.29606020 ( 0.1457559298E-02) atom 5 : 12.29605886 ( 0.1457559445E-02) atom 6 : 12.29606020 ( 0.1457559298E-02) atom 7 : 12.29605993 ( 0.1457559255E-02) atom 8 : 12.29606154 ( 0.1457559026E-02) atom 9 : 12.29601184 ( 0.1457544829E-02) atom 10 : 12.29606600 ( 0.1457561955E-02) atom 11 : 12.29610405 ( 0.1457573441E-02) atom 12 : 12.29605412 ( 0.1457556696E-02) atom 13 : 12.29610405 ( 0.1457573441E-02) atom 14 : 12.29605412 ( 0.1457556696E-02) atom 15 : 12.29601184 ( 0.1457544829E-02) atom 16 : 12.29606600 ( 0.1457561955E-02) atom 17 : 12.29601792 ( 0.1457545292E-02) atom 18 : 12.29609962 ( 0.1457573531E-02) atom 19 : 12.29605736 ( 0.1457558460E-02) atom 20 : 12.29606285 ( 0.1457560187E-02) atom 21 : 12.29601792 ( 0.1457545292E-02) atom 22 : 12.29609962 ( 0.1457573531E-02) atom 23 : 12.29605736 ( 0.1457558460E-02) atom 24 : 12.29606285 ( 0.1457560187E-02) atom 25 : 12.29601792 ( 0.1457545292E-02) atom 26 : 12.29609962 ( 0.1457573531E-02) atom 27 : 12.29601792 ( 0.1457545292E-02) atom 28 : 12.29609962 ( 0.1457573531E-02) atom 29 : 12.29605736 ( 0.1457558460E-02) atom 30 : 12.29606285 ( 0.1457560187E-02) atom 31 : 12.29605736 ( 0.1457558460E-02) atom 32 : 12.29606285 ( 0.1457560187E-02) atom 33 : 12.29610013 ( 0.1457551768E-02) atom 34 : 12.29605925 ( 0.1457539037E-02) atom 35 : 12.29607913 ( 0.1457545836E-02) atom 36 : 12.29609175 ( 0.1457550249E-02) atom 37 : 12.29607913 ( 0.1457545836E-02) atom 38 : 12.29609175 ( 0.1457550249E-02) atom 39 : 12.29610278 ( 0.1457554158E-02) atom 40 : 12.29815860 ( 0.1458111412E-02) atom 41 : 12.29610278 ( 0.1457554158E-02) atom 42 : 12.29815860 ( 0.1458111412E-02) atom 43 : 12.29607913 ( 0.1457545836E-02) atom 44 : 12.29609175 ( 0.1457550249E-02) atom 45 : 12.29607913 ( 0.1457545836E-02) atom 46 : 12.29609175 ( 0.1457550249E-02) atom 47 : 12.29610013 ( 0.1457551768E-02) atom 48 : 12.29605925 ( 0.1457539037E-02) atom 49 : 12.29609680 ( 0.1457552070E-02) atom 50 : 12.29611128 ( 0.1457556278E-02) atom 51 : 12.29404677 ( 0.1456997070E-02) atom 52 : 12.29608581 ( 0.1457548391E-02) atom 53 : 12.29613131 ( 0.1457563298E-02) atom 54 : 12.29609227 ( 0.1457550387E-02) atom 55 : 12.29609680 ( 0.1457552070E-02) atom 56 : 12.29611128 ( 0.1457556278E-02) atom 57 : 12.29609680 ( 0.1457552070E-02) atom 58 : 12.29611128 ( 0.1457556278E-02) atom 59 : 12.29613131 ( 0.1457563298E-02) atom 60 : 12.29609227 ( 0.1457550387E-02) atom 61 : 12.29404677 ( 0.1456997070E-02) atom 62 : 12.29608581 ( 0.1457548391E-02) atom 63 : 12.29609680 ( 0.1457552070E-02) atom 64 : 12.29611128 ( 0.1457556278E-02) total in muffin-tins : 786.9490091 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.2647015491E-05 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.2264881128E-02 ( 0.1000000000E-03) Time (CPU seconds) : 6878.96 +--------------------+ | Loop number : 13 | +--------------------+ Energies : Fermi : 0.204066356831 sum of eigenvalues : -10096.4178060 electron kinetic : 18530.4241703 core electron kinetic : 18169.2057554 Coulomb : -35758.6971180 Coulomb potential : -26948.8530126 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.3013438 Hartree : 6026.22416555 Madelung : -22284.2706116 xc potential : -1677.98896362 exchange : -1201.43608639 correlation : -68.6616378939 electron entropic : -0.613888055235E-14 total energy : -18498.3706720 Density of states at Fermi energy : 0.1814450834E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7974326046E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7974326046E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0510359 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29610276 ( 0.1457575753E-02) atom 2 : 12.29606004 ( 0.1457563636E-02) atom 3 : 12.29605985 ( 0.1457563596E-02) atom 4 : 12.29605791 ( 0.1457563796E-02) atom 5 : 12.29605985 ( 0.1457563596E-02) atom 6 : 12.29605791 ( 0.1457563796E-02) atom 7 : 12.29605720 ( 0.1457563693E-02) atom 8 : 12.29605536 ( 0.1457563728E-02) atom 9 : 12.29601050 ( 0.1457549235E-02) atom 10 : 12.29606604 ( 0.1457565845E-02) atom 11 : 12.29610724 ( 0.1457577254E-02) atom 12 : 12.29604940 ( 0.1457561612E-02) atom 13 : 12.29610724 ( 0.1457577254E-02) atom 14 : 12.29604940 ( 0.1457561612E-02) atom 15 : 12.29601050 ( 0.1457549235E-02) atom 16 : 12.29606604 ( 0.1457565845E-02) atom 17 : 12.29601917 ( 0.1457549575E-02) atom 18 : 12.29610066 ( 0.1457577788E-02) atom 19 : 12.29605451 ( 0.1457562913E-02) atom 20 : 12.29606060 ( 0.1457564653E-02) atom 21 : 12.29601917 ( 0.1457549575E-02) atom 22 : 12.29610066 ( 0.1457577788E-02) atom 23 : 12.29605451 ( 0.1457562913E-02) atom 24 : 12.29606060 ( 0.1457564653E-02) atom 25 : 12.29601917 ( 0.1457549575E-02) atom 26 : 12.29610066 ( 0.1457577788E-02) atom 27 : 12.29601917 ( 0.1457549575E-02) atom 28 : 12.29610066 ( 0.1457577788E-02) atom 29 : 12.29605451 ( 0.1457562913E-02) atom 30 : 12.29606060 ( 0.1457564653E-02) atom 31 : 12.29605451 ( 0.1457562913E-02) atom 32 : 12.29606060 ( 0.1457564653E-02) atom 33 : 12.29609417 ( 0.1457556933E-02) atom 34 : 12.29605856 ( 0.1457543271E-02) atom 35 : 12.29607837 ( 0.1457550207E-02) atom 36 : 12.29609111 ( 0.1457554742E-02) atom 37 : 12.29607837 ( 0.1457550207E-02) atom 38 : 12.29609111 ( 0.1457554742E-02) atom 39 : 12.29610258 ( 0.1457558530E-02) atom 40 : 12.29816267 ( 0.1458115150E-02) atom 41 : 12.29610258 ( 0.1457558530E-02) atom 42 : 12.29816267 ( 0.1458115150E-02) atom 43 : 12.29607837 ( 0.1457550207E-02) atom 44 : 12.29609111 ( 0.1457554742E-02) atom 45 : 12.29607837 ( 0.1457550207E-02) atom 46 : 12.29609111 ( 0.1457554742E-02) atom 47 : 12.29609417 ( 0.1457556933E-02) atom 48 : 12.29605856 ( 0.1457543271E-02) atom 49 : 12.29609839 ( 0.1457556295E-02) atom 50 : 12.29610838 ( 0.1457560844E-02) atom 51 : 12.29404868 ( 0.1457001361E-02) atom 52 : 12.29608757 ( 0.1457552392E-02) atom 53 : 12.29612772 ( 0.1457567904E-02) atom 54 : 12.29608912 ( 0.1457554619E-02) atom 55 : 12.29609839 ( 0.1457556295E-02) atom 56 : 12.29610838 ( 0.1457560844E-02) atom 57 : 12.29609839 ( 0.1457556295E-02) atom 58 : 12.29610838 ( 0.1457560844E-02) atom 59 : 12.29612772 ( 0.1457567904E-02) atom 60 : 12.29608912 ( 0.1457554619E-02) atom 61 : 12.29404868 ( 0.1457001361E-02) atom 62 : 12.29608757 ( 0.1457552392E-02) atom 63 : 12.29609839 ( 0.1457556295E-02) atom 64 : 12.29610838 ( 0.1457560844E-02) total in muffin-tins : 786.9489641 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.2701441973E-05 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.1717518011E-02 ( 0.1000000000E-03) Time (CPU seconds) : 7449.30 +--------------------+ | Loop number : 14 | +--------------------+ Energies : Fermi : 0.204066937853 sum of eigenvalues : -10096.4170857 electron kinetic : 18530.4250669 core electron kinetic : 18169.2060967 Coulomb : -35758.6971275 Coulomb potential : -26948.8532043 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.3011712 Hartree : 6026.22398345 Madelung : -22284.2705254 xc potential : -1677.98894824 exchange : -1201.43607535 correlation : -68.6616372647 electron entropic : -0.612441992005E-14 total energy : -18498.3697733 Density of states at Fermi energy : 0.1814036618E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7974323186E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7974323186E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0510738 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609834 ( 0.1457577347E-02) atom 2 : 12.29605793 ( 0.1457565141E-02) atom 3 : 12.29605806 ( 0.1457564948E-02) atom 4 : 12.29605848 ( 0.1457564744E-02) atom 5 : 12.29605806 ( 0.1457564948E-02) atom 6 : 12.29605848 ( 0.1457564744E-02) atom 7 : 12.29605809 ( 0.1457564879E-02) atom 8 : 12.29605868 ( 0.1457564911E-02) atom 9 : 12.29600917 ( 0.1457550489E-02) atom 10 : 12.29606625 ( 0.1457567315E-02) atom 11 : 12.29610502 ( 0.1457578897E-02) atom 12 : 12.29605038 ( 0.1457562726E-02) atom 13 : 12.29610502 ( 0.1457578897E-02) atom 14 : 12.29605038 ( 0.1457562726E-02) atom 15 : 12.29600917 ( 0.1457550489E-02) atom 16 : 12.29606625 ( 0.1457567315E-02) atom 17 : 12.29601747 ( 0.1457550856E-02) atom 18 : 12.29609849 ( 0.1457579176E-02) atom 19 : 12.29605529 ( 0.1457564144E-02) atom 20 : 12.29606131 ( 0.1457565789E-02) atom 21 : 12.29601747 ( 0.1457550856E-02) atom 22 : 12.29609849 ( 0.1457579176E-02) atom 23 : 12.29605529 ( 0.1457564144E-02) atom 24 : 12.29606131 ( 0.1457565789E-02) atom 25 : 12.29601747 ( 0.1457550856E-02) atom 26 : 12.29609849 ( 0.1457579176E-02) atom 27 : 12.29601747 ( 0.1457550856E-02) atom 28 : 12.29609849 ( 0.1457579176E-02) atom 29 : 12.29605529 ( 0.1457564144E-02) atom 30 : 12.29606131 ( 0.1457565789E-02) atom 31 : 12.29605529 ( 0.1457564144E-02) atom 32 : 12.29606131 ( 0.1457565789E-02) atom 33 : 12.29609655 ( 0.1457557762E-02) atom 34 : 12.29605884 ( 0.1457544316E-02) atom 35 : 12.29607848 ( 0.1457551264E-02) atom 36 : 12.29608977 ( 0.1457556032E-02) atom 37 : 12.29607848 ( 0.1457551264E-02) atom 38 : 12.29608977 ( 0.1457556032E-02) atom 39 : 12.29610134 ( 0.1457559813E-02) atom 40 : 12.29815898 ( 0.1458116640E-02) atom 41 : 12.29610134 ( 0.1457559813E-02) atom 42 : 12.29815898 ( 0.1458116640E-02) atom 43 : 12.29607848 ( 0.1457551264E-02) atom 44 : 12.29608977 ( 0.1457556032E-02) atom 45 : 12.29607848 ( 0.1457551264E-02) atom 46 : 12.29608977 ( 0.1457556032E-02) atom 47 : 12.29609655 ( 0.1457557762E-02) atom 48 : 12.29605884 ( 0.1457544316E-02) atom 49 : 12.29609686 ( 0.1457557762E-02) atom 50 : 12.29610874 ( 0.1457562087E-02) atom 51 : 12.29404578 ( 0.1457002543E-02) atom 52 : 12.29608549 ( 0.1457553699E-02) atom 53 : 12.29612836 ( 0.1457569160E-02) atom 54 : 12.29609107 ( 0.1457555713E-02) atom 55 : 12.29609686 ( 0.1457557762E-02) atom 56 : 12.29610874 ( 0.1457562087E-02) atom 57 : 12.29609686 ( 0.1457557762E-02) atom 58 : 12.29610874 ( 0.1457562087E-02) atom 59 : 12.29612836 ( 0.1457569160E-02) atom 60 : 12.29609107 ( 0.1457555713E-02) atom 61 : 12.29404578 ( 0.1457002543E-02) atom 62 : 12.29608549 ( 0.1457553699E-02) atom 63 : 12.29609686 ( 0.1457557762E-02) atom 64 : 12.29610874 ( 0.1457562087E-02) total in muffin-tins : 786.9489262 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.6827517856E-06 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.1328086328E-02 ( 0.1000000000E-03) Time (CPU seconds) : 8021.30 +--------------------+ | Loop number : 15 | +--------------------+ Energies : Fermi : 0.204067249465 sum of eigenvalues : -10096.4165741 electron kinetic : 18530.4258050 core electron kinetic : 18169.2065462 Coulomb : -35758.6972612 Coulomb potential : -26948.8534339 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.3012090 Hartree : 6026.22388759 Madelung : -22284.2705443 xc potential : -1677.98894521 exchange : -1201.43607342 correlation : -68.6616368368 electron entropic : -0.612441992019E-14 total energy : -18498.3691665 Density of states at Fermi energy : 0.1814108801E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7974317397E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7974317397E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0511095 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609844 ( 0.1457577872E-02) atom 2 : 12.29605760 ( 0.1457565540E-02) atom 3 : 12.29605767 ( 0.1457565573E-02) atom 4 : 12.29605772 ( 0.1457565838E-02) atom 5 : 12.29605767 ( 0.1457565573E-02) atom 6 : 12.29605772 ( 0.1457565838E-02) atom 7 : 12.29605728 ( 0.1457565298E-02) atom 8 : 12.29605756 ( 0.1457565656E-02) atom 9 : 12.29600967 ( 0.1457551231E-02) atom 10 : 12.29606460 ( 0.1457568109E-02) atom 11 : 12.29610379 ( 0.1457579561E-02) atom 12 : 12.29605054 ( 0.1457563234E-02) atom 13 : 12.29610379 ( 0.1457579561E-02) atom 14 : 12.29605054 ( 0.1457563234E-02) atom 15 : 12.29600967 ( 0.1457551231E-02) atom 16 : 12.29606460 ( 0.1457568109E-02) atom 17 : 12.29601705 ( 0.1457551526E-02) atom 18 : 12.29609822 ( 0.1457579582E-02) atom 19 : 12.29605457 ( 0.1457564767E-02) atom 20 : 12.29606049 ( 0.1457566286E-02) atom 21 : 12.29601705 ( 0.1457551526E-02) atom 22 : 12.29609822 ( 0.1457579582E-02) atom 23 : 12.29605457 ( 0.1457564767E-02) atom 24 : 12.29606049 ( 0.1457566286E-02) atom 25 : 12.29601705 ( 0.1457551526E-02) atom 26 : 12.29609822 ( 0.1457579582E-02) atom 27 : 12.29601705 ( 0.1457551526E-02) atom 28 : 12.29609822 ( 0.1457579582E-02) atom 29 : 12.29605457 ( 0.1457564767E-02) atom 30 : 12.29606049 ( 0.1457566286E-02) atom 31 : 12.29605457 ( 0.1457564767E-02) atom 32 : 12.29606049 ( 0.1457566286E-02) atom 33 : 12.29609607 ( 0.1457558450E-02) atom 34 : 12.29605760 ( 0.1457545094E-02) atom 35 : 12.29607734 ( 0.1457552170E-02) atom 36 : 12.29608979 ( 0.1457556507E-02) atom 37 : 12.29607734 ( 0.1457552170E-02) atom 38 : 12.29608979 ( 0.1457556507E-02) atom 39 : 12.29610130 ( 0.1457560603E-02) atom 40 : 12.29815850 ( 0.1458117354E-02) atom 41 : 12.29610130 ( 0.1457560603E-02) atom 42 : 12.29815850 ( 0.1458117354E-02) atom 43 : 12.29607734 ( 0.1457552170E-02) atom 44 : 12.29608979 ( 0.1457556507E-02) atom 45 : 12.29607734 ( 0.1457552170E-02) atom 46 : 12.29608979 ( 0.1457556507E-02) atom 47 : 12.29609607 ( 0.1457558450E-02) atom 48 : 12.29605760 ( 0.1457545094E-02) atom 49 : 12.29609596 ( 0.1457558354E-02) atom 50 : 12.29610849 ( 0.1457562521E-02) atom 51 : 12.29404607 ( 0.1457003138E-02) atom 52 : 12.29608474 ( 0.1457554459E-02) atom 53 : 12.29612813 ( 0.1457569696E-02) atom 54 : 12.29608962 ( 0.1457556311E-02) atom 55 : 12.29609596 ( 0.1457558354E-02) atom 56 : 12.29610849 ( 0.1457562521E-02) atom 57 : 12.29609596 ( 0.1457558354E-02) atom 58 : 12.29610849 ( 0.1457562521E-02) atom 59 : 12.29612813 ( 0.1457569696E-02) atom 60 : 12.29608962 ( 0.1457556311E-02) atom 61 : 12.29404607 ( 0.1457003138E-02) atom 62 : 12.29608474 ( 0.1457554459E-02) atom 63 : 12.29609596 ( 0.1457558354E-02) atom 64 : 12.29610849 ( 0.1457562521E-02) total in muffin-tins : 786.9488905 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.3255220327E-06 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.9388091348E-03 ( 0.1000000000E-03) Time (CPU seconds) : 8592.56 +--------------------+ | Loop number : 16 | +--------------------+ Energies : Fermi : 0.204067480343 sum of eigenvalues : -10096.4162878 electron kinetic : 18530.4262332 core electron kinetic : 18169.2068387 Coulomb : -35758.6973573 Coulomb potential : -26948.8535759 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.3012591 Hartree : 6026.22384156 Madelung : -22284.2705693 xc potential : -1677.98894512 exchange : -1201.43607354 correlation : -68.6616366090 electron entropic : -0.612441992048E-14 total energy : -18498.3688342 Density of states at Fermi energy : 0.1814090414E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7974312621E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7974312621E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0511307 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609795 ( 0.1457578119E-02) atom 2 : 12.29605724 ( 0.1457565899E-02) atom 3 : 12.29605732 ( 0.1457565778E-02) atom 4 : 12.29605744 ( 0.1457565838E-02) atom 5 : 12.29605732 ( 0.1457565778E-02) atom 6 : 12.29605744 ( 0.1457565838E-02) atom 7 : 12.29605701 ( 0.1457565752E-02) atom 8 : 12.29605729 ( 0.1457565914E-02) atom 9 : 12.29600873 ( 0.1457551385E-02) atom 10 : 12.29606488 ( 0.1457568413E-02) atom 11 : 12.29610400 ( 0.1457579769E-02) atom 12 : 12.29604967 ( 0.1457563434E-02) atom 13 : 12.29610400 ( 0.1457579769E-02) atom 14 : 12.29604967 ( 0.1457563434E-02) atom 15 : 12.29600873 ( 0.1457551385E-02) atom 16 : 12.29606488 ( 0.1457568413E-02) atom 17 : 12.29601663 ( 0.1457551875E-02) atom 18 : 12.29609790 ( 0.1457580059E-02) atom 19 : 12.29605424 ( 0.1457564848E-02) atom 20 : 12.29606024 ( 0.1457566506E-02) atom 21 : 12.29601663 ( 0.1457551875E-02) atom 22 : 12.29609790 ( 0.1457580059E-02) atom 23 : 12.29605424 ( 0.1457564848E-02) atom 24 : 12.29606024 ( 0.1457566506E-02) atom 25 : 12.29601663 ( 0.1457551875E-02) atom 26 : 12.29609790 ( 0.1457580059E-02) atom 27 : 12.29601663 ( 0.1457551875E-02) atom 28 : 12.29609790 ( 0.1457580059E-02) atom 29 : 12.29605424 ( 0.1457564848E-02) atom 30 : 12.29606024 ( 0.1457566506E-02) atom 31 : 12.29605424 ( 0.1457564848E-02) atom 32 : 12.29606024 ( 0.1457566506E-02) atom 33 : 12.29609548 ( 0.1457558882E-02) atom 34 : 12.29605762 ( 0.1457545173E-02) atom 35 : 12.29607730 ( 0.1457552178E-02) atom 36 : 12.29608919 ( 0.1457556914E-02) atom 37 : 12.29607730 ( 0.1457552178E-02) atom 38 : 12.29608919 ( 0.1457556914E-02) atom 39 : 12.29610062 ( 0.1457560771E-02) atom 40 : 12.29815838 ( 0.1458117616E-02) atom 41 : 12.29610062 ( 0.1457560771E-02) atom 42 : 12.29815838 ( 0.1458117616E-02) atom 43 : 12.29607730 ( 0.1457552178E-02) atom 44 : 12.29608919 ( 0.1457556914E-02) atom 45 : 12.29607730 ( 0.1457552178E-02) atom 46 : 12.29608919 ( 0.1457556914E-02) atom 47 : 12.29609548 ( 0.1457558882E-02) atom 48 : 12.29605762 ( 0.1457545173E-02) atom 49 : 12.29609587 ( 0.1457558545E-02) atom 50 : 12.29610794 ( 0.1457562862E-02) atom 51 : 12.29404530 ( 0.1457003487E-02) atom 52 : 12.29608470 ( 0.1457554794E-02) atom 53 : 12.29612753 ( 0.1457570054E-02) atom 54 : 12.29608966 ( 0.1457556567E-02) atom 55 : 12.29609587 ( 0.1457558545E-02) atom 56 : 12.29610794 ( 0.1457562862E-02) atom 57 : 12.29609587 ( 0.1457558545E-02) atom 58 : 12.29610794 ( 0.1457562862E-02) atom 59 : 12.29612753 ( 0.1457570054E-02) atom 60 : 12.29608966 ( 0.1457556567E-02) atom 61 : 12.29404530 ( 0.1457003487E-02) atom 62 : 12.29608470 ( 0.1457554794E-02) atom 63 : 12.29609587 ( 0.1457558545E-02) atom 64 : 12.29610794 ( 0.1457562862E-02) total in muffin-tins : 786.9488693 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.1594034961E-06 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.5670101782E-03 ( 0.1000000000E-03) Time (CPU seconds) : 9165.03 +--------------------+ | Loop number : 17 | +--------------------+ Energies : Fermi : 0.204067595806 sum of eigenvalues : -10096.4161476 electron kinetic : 18530.4264470 core electron kinetic : 18169.2070387 Coulomb : -35758.6974217 Coulomb potential : -26948.8536475 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.3013163 Hartree : 6026.22383442 Madelung : -22284.2705979 xc potential : -1677.98894712 exchange : -1201.43607508 correlation : -68.6616365506 electron entropic : -0.612441992051E-14 total energy : -18498.3686863 Density of states at Fermi energy : 0.1814099557E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7974312470E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7974312470E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0511392 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609788 ( 0.1457578267E-02) atom 2 : 12.29605710 ( 0.1457565720E-02) atom 3 : 12.29605719 ( 0.1457565934E-02) atom 4 : 12.29605729 ( 0.1457566003E-02) atom 5 : 12.29605719 ( 0.1457565934E-02) atom 6 : 12.29605729 ( 0.1457566003E-02) atom 7 : 12.29605686 ( 0.1457565699E-02) atom 8 : 12.29605717 ( 0.1457565945E-02) atom 9 : 12.29600879 ( 0.1457551530E-02) atom 10 : 12.29606458 ( 0.1457568349E-02) atom 11 : 12.29610369 ( 0.1457579779E-02) atom 12 : 12.29604969 ( 0.1457563504E-02) atom 13 : 12.29610369 ( 0.1457579779E-02) atom 14 : 12.29604969 ( 0.1457563504E-02) atom 15 : 12.29600879 ( 0.1457551530E-02) atom 16 : 12.29606458 ( 0.1457568349E-02) atom 17 : 12.29601666 ( 0.1457551753E-02) atom 18 : 12.29609762 ( 0.1457580182E-02) atom 19 : 12.29605415 ( 0.1457564921E-02) atom 20 : 12.29606004 ( 0.1457566650E-02) atom 21 : 12.29601666 ( 0.1457551753E-02) atom 22 : 12.29609762 ( 0.1457580182E-02) atom 23 : 12.29605415 ( 0.1457564921E-02) atom 24 : 12.29606004 ( 0.1457566650E-02) atom 25 : 12.29601666 ( 0.1457551753E-02) atom 26 : 12.29609762 ( 0.1457580182E-02) atom 27 : 12.29601666 ( 0.1457551753E-02) atom 28 : 12.29609762 ( 0.1457580182E-02) atom 29 : 12.29605415 ( 0.1457564921E-02) atom 30 : 12.29606004 ( 0.1457566650E-02) atom 31 : 12.29605415 ( 0.1457564921E-02) atom 32 : 12.29606004 ( 0.1457566650E-02) atom 33 : 12.29609546 ( 0.1457558839E-02) atom 34 : 12.29605737 ( 0.1457545329E-02) atom 35 : 12.29607713 ( 0.1457552499E-02) atom 36 : 12.29608906 ( 0.1457556954E-02) atom 37 : 12.29607713 ( 0.1457552499E-02) atom 38 : 12.29608906 ( 0.1457556954E-02) atom 39 : 12.29610071 ( 0.1457560870E-02) atom 40 : 12.29815808 ( 0.1458117750E-02) atom 41 : 12.29610071 ( 0.1457560870E-02) atom 42 : 12.29815808 ( 0.1458117750E-02) atom 43 : 12.29607713 ( 0.1457552499E-02) atom 44 : 12.29608906 ( 0.1457556954E-02) atom 45 : 12.29607713 ( 0.1457552499E-02) atom 46 : 12.29608906 ( 0.1457556954E-02) atom 47 : 12.29609546 ( 0.1457558839E-02) atom 48 : 12.29605737 ( 0.1457545329E-02) atom 49 : 12.29609573 ( 0.1457558408E-02) atom 50 : 12.29610781 ( 0.1457563047E-02) atom 51 : 12.29404541 ( 0.1457003471E-02) atom 52 : 12.29608436 ( 0.1457554710E-02) atom 53 : 12.29612749 ( 0.1457569884E-02) atom 54 : 12.29608940 ( 0.1457556860E-02) atom 55 : 12.29609573 ( 0.1457558408E-02) atom 56 : 12.29610781 ( 0.1457563047E-02) atom 57 : 12.29609573 ( 0.1457558408E-02) atom 58 : 12.29610781 ( 0.1457563047E-02) atom 59 : 12.29612749 ( 0.1457569884E-02) atom 60 : 12.29608940 ( 0.1457556860E-02) atom 61 : 12.29404541 ( 0.1457003471E-02) atom 62 : 12.29608436 ( 0.1457554710E-02) atom 63 : 12.29609573 ( 0.1457558408E-02) atom 64 : 12.29610781 ( 0.1457563047E-02) total in muffin-tins : 786.9488608 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.1056777173E-06 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.2896513652E-03 ( 0.1000000000E-03) Time (CPU seconds) : 9735.41 +--------------------+ | Loop number : 18 | +--------------------+ Energies : Fermi : 0.204067611594 sum of eigenvalues : -10096.4161367 electron kinetic : 18530.4264621 core electron kinetic : 18169.2070613 Coulomb : -35758.6974289 Coulomb potential : -26948.8536511 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.3013272 Hartree : 6026.22383801 Madelung : -22284.2706033 xc potential : -1677.98894770 exchange : -1201.43607551 correlation : -68.6616365609 electron entropic : -0.612441992051E-14 total energy : -18498.3686789 Density of states at Fermi energy : 0.1814094822E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7974312249E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7974312249E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0511392 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609786 ( 0.1457578187E-02) atom 2 : 12.29605711 ( 0.1457565943E-02) atom 3 : 12.29605719 ( 0.1457566758E-02) atom 4 : 12.29605730 ( 0.1457565944E-02) atom 5 : 12.29605719 ( 0.1457566758E-02) atom 6 : 12.29605730 ( 0.1457565944E-02) atom 7 : 12.29605686 ( 0.1457565595E-02) atom 8 : 12.29605716 ( 0.1457565876E-02) atom 9 : 12.29600879 ( 0.1457551447E-02) atom 10 : 12.29606456 ( 0.1457568288E-02) atom 11 : 12.29610368 ( 0.1457579729E-02) atom 12 : 12.29604971 ( 0.1457563551E-02) atom 13 : 12.29610368 ( 0.1457579729E-02) atom 14 : 12.29604971 ( 0.1457563551E-02) atom 15 : 12.29600879 ( 0.1457551447E-02) atom 16 : 12.29606456 ( 0.1457568288E-02) atom 17 : 12.29601654 ( 0.1457551936E-02) atom 18 : 12.29609774 ( 0.1457580079E-02) atom 19 : 12.29605409 ( 0.1457565085E-02) atom 20 : 12.29606011 ( 0.1457566689E-02) atom 21 : 12.29601654 ( 0.1457551936E-02) atom 22 : 12.29609774 ( 0.1457580079E-02) atom 23 : 12.29605409 ( 0.1457565085E-02) atom 24 : 12.29606011 ( 0.1457566689E-02) atom 25 : 12.29601654 ( 0.1457551936E-02) atom 26 : 12.29609774 ( 0.1457580079E-02) atom 27 : 12.29601654 ( 0.1457551936E-02) atom 28 : 12.29609774 ( 0.1457580079E-02) atom 29 : 12.29605409 ( 0.1457565085E-02) atom 30 : 12.29606011 ( 0.1457566689E-02) atom 31 : 12.29605409 ( 0.1457565085E-02) atom 32 : 12.29606011 ( 0.1457566689E-02) atom 33 : 12.29609543 ( 0.1457558774E-02) atom 34 : 12.29605740 ( 0.1457545487E-02) atom 35 : 12.29607707 ( 0.1457552512E-02) atom 36 : 12.29608914 ( 0.1457556773E-02) atom 37 : 12.29607707 ( 0.1457552512E-02) atom 38 : 12.29608914 ( 0.1457556773E-02) atom 39 : 12.29610062 ( 0.1457560952E-02) atom 40 : 12.29815815 ( 0.1458117494E-02) atom 41 : 12.29610062 ( 0.1457560952E-02) atom 42 : 12.29815815 ( 0.1458117494E-02) atom 43 : 12.29607707 ( 0.1457552512E-02) atom 44 : 12.29608914 ( 0.1457556773E-02) atom 45 : 12.29607707 ( 0.1457552512E-02) atom 46 : 12.29608914 ( 0.1457556773E-02) atom 47 : 12.29609543 ( 0.1457558774E-02) atom 48 : 12.29605740 ( 0.1457545487E-02) atom 49 : 12.29609566 ( 0.1457558584E-02) atom 50 : 12.29610788 ( 0.1457563107E-02) atom 51 : 12.29404531 ( 0.1457003526E-02) atom 52 : 12.29608445 ( 0.1457554614E-02) atom 53 : 12.29612746 ( 0.1457570181E-02) atom 54 : 12.29608944 ( 0.1457556727E-02) atom 55 : 12.29609566 ( 0.1457558584E-02) atom 56 : 12.29610788 ( 0.1457563107E-02) atom 57 : 12.29609566 ( 0.1457558584E-02) atom 58 : 12.29610788 ( 0.1457563107E-02) atom 59 : 12.29612746 ( 0.1457570181E-02) atom 60 : 12.29608944 ( 0.1457556727E-02) atom 61 : 12.29404531 ( 0.1457003526E-02) atom 62 : 12.29608445 ( 0.1457554614E-02) atom 63 : 12.29609566 ( 0.1457558584E-02) atom 64 : 12.29610788 ( 0.1457563107E-02) total in muffin-tins : 786.9488608 total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.4959559192E-07 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.7982147872E-04 ( 0.1000000000E-03) Convergence targets achieved Time (CPU seconds) : 10307.06 +--------------------+ | Loop number : 19 | +--------------------+ Energies : Fermi : 0.204067611150 sum of eigenvalues : -10096.4161437 electron kinetic : 18530.4264483 core electron kinetic : 18169.2070511 Coulomb : -35758.6974292 Coulomb potential : -26948.8536437 nuclear-nuclear : -2783.61993976 electron-nuclear : -39001.3013353 Hartree : 6026.22384579 Madelung : -22284.2706074 xc potential : -1677.98894837 exchange : -1201.43607599 correlation : -68.6616365916 electron entropic : -0.613888055438E-14 total energy : -18498.3686935 Density of states at Fermi energy : 0.1814096384E-09 (states/Hartree/unit cell) Estimated indirect band gap : 0.7974312947E-01 from k-point 1 to k-point 1 Estimated direct band gap : 0.7974312947E-01 at k-point 1 Charges : core : 640.0000000 valence : 256.0000000 interstitial : 109.0511375 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609789 ( 0.1457578084E-02) atom 2 : 12.29605714 ( 0.1457565668E-02) atom 3 : 12.29605722 ( 0.1457565902E-02) atom 4 : 12.29605732 ( 0.1457565737E-02) atom 5 : 12.29605722 ( 0.1457565902E-02) atom 6 : 12.29605732 ( 0.1457565737E-02) atom 7 : 12.29605689 ( 0.1457565656E-02) atom 8 : 12.29605718 ( 0.1457565898E-02) atom 9 : 12.29600880 ( 0.1457551244E-02) atom 10 : 12.29606460 ( 0.1457568092E-02) atom 11 : 12.29610373 ( 0.1457579689E-02) atom 12 : 12.29604972 ( 0.1457563508E-02) atom 13 : 12.29610373 ( 0.1457579689E-02) atom 14 : 12.29604972 ( 0.1457563508E-02) atom 15 : 12.29600880 ( 0.1457551244E-02) atom 16 : 12.29606460 ( 0.1457568092E-02) atom 17 : 12.29601658 ( 0.1457551909E-02) atom 18 : 12.29609775 ( 0.1457579934E-02) atom 19 : 12.29605416 ( 0.1457564971E-02) atom 20 : 12.29606009 ( 0.1457566527E-02) atom 21 : 12.29601658 ( 0.1457551909E-02) atom 22 : 12.29609775 ( 0.1457579934E-02) atom 23 : 12.29605416 ( 0.1457564971E-02) atom 24 : 12.29606009 ( 0.1457566527E-02) atom 25 : 12.29601658 ( 0.1457551909E-02) atom 26 : 12.29609775 ( 0.1457579934E-02) atom 27 : 12.29601658 ( 0.1457551909E-02) atom 28 : 12.29609775 ( 0.1457579934E-02) atom 29 : 12.29605416 ( 0.1457564971E-02) atom 30 : 12.29606009 ( 0.1457566527E-02) atom 31 : 12.29605416 ( 0.1457564971E-02) atom 32 : 12.29606009 ( 0.1457566527E-02) atom 33 : 12.29609547 ( 0.1457558665E-02) atom 34 : 12.29605740 ( 0.1457545447E-02) atom 35 : 12.29607712 ( 0.1457552505E-02) atom 36 : 12.29608914 ( 0.1457556649E-02) atom 37 : 12.29607712 ( 0.1457552505E-02) atom 38 : 12.29608914 ( 0.1457556649E-02) atom 39 : 12.29610065 ( 0.1457560566E-02) atom 40 : 12.29815818 ( 0.1458117527E-02) atom 41 : 12.29610065 ( 0.1457560566E-02) atom 42 : 12.29815818 ( 0.1458117527E-02) atom 43 : 12.29607712 ( 0.1457552505E-02) atom 44 : 12.29608914 ( 0.1457556649E-02) atom 45 : 12.29607712 ( 0.1457552505E-02) atom 46 : 12.29608914 ( 0.1457556649E-02) atom 47 : 12.29609547 ( 0.1457558665E-02) atom 48 : 12.29605740 ( 0.1457545447E-02) atom 49 : 12.29609571 ( 0.1457558522E-02) atom 50 : 12.29610788 ( 0.1457563086E-02) atom 51 : 12.29404535 ( 0.1457003433E-02) atom 52 : 12.29608448 ( 0.1457554755E-02) atom 53 : 12.29612751 ( 0.1457569973E-02) atom 54 : 12.29608943 ( 0.1457556683E-02) atom 55 : 12.29609571 ( 0.1457558522E-02) atom 56 : 12.29610788 ( 0.1457563086E-02) atom 57 : 12.29609571 ( 0.1457558522E-02) atom 58 : 12.29610788 ( 0.1457563086E-02) atom 59 : 12.29612751 ( 0.1457569973E-02) atom 60 : 12.29608943 ( 0.1457556683E-02) atom 61 : 12.29404535 ( 0.1457003433E-02) atom 62 : 12.29608448 ( 0.1457554755E-02) atom 63 : 12.29609571 ( 0.1457558522E-02) atom 64 : 12.29610788 ( 0.1457563086E-02) total in muffin-tins : 786.9488625 total charge : 896.0000000 +------------------------------+ | Self-consistent loop stopped | +------------------------------+ Wrote STATE.OUT Forces : species : 1 (Si) atom : 1 Hellmann-Feynman : -0.00038214 0.00000000 0.00000000 IBS : -0.00244450 0.00000000 0.00000000 total force : -0.00275010 -0.00000000 -0.00000000 total magnitude : 0.00275010 atom : 2 Hellmann-Feynman : 0.00013114 0.00000000 0.00000000 IBS : -0.00020673 0.00000000 0.00000000 total force : 0.00000096 -0.00000000 -0.00000000 total magnitude : 0.00000096 atom : 3 Hellmann-Feynman : 0.00014858 0.00000000 0.00000000 IBS : -0.00022461 0.00000000 0.00000000 total force : 0.00000051 -0.00000000 -0.00000000 total magnitude : 0.00000051 atom : 4 Hellmann-Feynman : -0.00004116 0.00000000 0.00000000 IBS : -0.00004202 0.00000000 0.00000000 total force : -0.00000664 -0.00000000 -0.00000000 total magnitude : 0.00000664 atom : 5 Hellmann-Feynman : 0.00014858 0.00000000 0.00000000 IBS : -0.00022461 0.00000000 0.00000000 total force : 0.00000051 -0.00000000 -0.00000000 total magnitude : 0.00000051 atom : 6 Hellmann-Feynman : -0.00004116 0.00000000 0.00000000 IBS : -0.00004202 0.00000000 0.00000000 total force : -0.00000664 -0.00000000 -0.00000000 total magnitude : 0.00000664 atom : 7 Hellmann-Feynman : -0.00060922 0.00000000 0.00000000 IBS : 0.00044275 0.00000000 0.00000000 total force : -0.00008993 -0.00000000 -0.00000000 total magnitude : 0.00008993 atom : 8 Hellmann-Feynman : 0.00009000 0.00000000 0.00000000 IBS : -0.00017392 0.00000000 0.00000000 total force : -0.00000738 -0.00000000 -0.00000000 total magnitude : 0.00000738 atom : 9 Hellmann-Feynman : -0.00063116 -0.00037746 -0.00037746 IBS : 0.00044603 0.00039453 0.00039453 total force : -0.00010859 0.00001707 0.00001707 total magnitude : 0.00011124 atom : 10 Hellmann-Feynman : 0.00010887 0.00000113 0.00000113 IBS : -0.00018597 0.00000019 0.00000019 total force : -0.00000056 0.00000132 0.00000132 total magnitude : 0.00000195 atom : 11 Hellmann-Feynman : -0.00063085 -0.00037441 0.00037441 IBS : 0.00044596 0.00039104 -0.00039104 total force : -0.00010834 0.00001663 -0.00001663 total magnitude : 0.00011086 atom : 12 Hellmann-Feynman : 0.00010929 0.00000135 -0.00000135 IBS : -0.00018632 -0.00000007 0.00000007 total force : -0.00000048 0.00000127 -0.00000127 total magnitude : 0.00000187 atom : 13 Hellmann-Feynman : -0.00063085 0.00037441 -0.00037441 IBS : 0.00044596 -0.00039104 0.00039104 total force : -0.00010834 -0.00001663 0.00001663 total magnitude : 0.00011086 atom : 14 Hellmann-Feynman : 0.00010929 -0.00000135 0.00000135 IBS : -0.00018632 0.00000007 -0.00000007 total force : -0.00000048 -0.00000127 0.00000127 total magnitude : 0.00000187 atom : 15 Hellmann-Feynman : -0.00063116 0.00037746 0.00037746 IBS : 0.00044603 -0.00039453 -0.00039453 total force : -0.00010859 -0.00001707 -0.00001707 total magnitude : 0.00011124 atom : 16 Hellmann-Feynman : 0.00010887 -0.00000113 -0.00000113 IBS : -0.00018597 -0.00000019 -0.00000019 total force : -0.00000056 -0.00000132 -0.00000132 total magnitude : 0.00000195 atom : 17 Hellmann-Feynman : 0.00004988 -0.00002875 0.00002102 IBS : -0.00009635 0.00001216 0.00001816 total force : 0.00003008 -0.00001660 0.00003917 total magnitude : 0.00005210 atom : 18 Hellmann-Feynman : 0.00004909 -0.00003268 -0.00002150 IBS : -0.00009526 0.00001594 -0.00001788 total force : 0.00003037 -0.00001674 -0.00003937 total magnitude : 0.00005246 atom : 19 Hellmann-Feynman : 0.00010407 -0.00004016 -0.00007222 IBS : -0.00017957 0.00003885 0.00006227 total force : 0.00000104 -0.00000131 -0.00000995 total magnitude : 0.00001009 atom : 20 Hellmann-Feynman : 0.00010479 -0.00003951 0.00007216 IBS : -0.00018031 0.00003822 -0.00006224 total force : 0.00000102 -0.00000128 0.00000992 total magnitude : 0.00001005 atom : 21 Hellmann-Feynman : 0.00004988 0.00002875 -0.00002102 IBS : -0.00009635 -0.00001216 -0.00001816 total force : 0.00003008 0.00001660 -0.00003917 total magnitude : 0.00005210 atom : 22 Hellmann-Feynman : 0.00004909 0.00003268 0.00002150 IBS : -0.00009526 -0.00001594 0.00001788 total force : 0.00003037 0.00001674 0.00003937 total magnitude : 0.00005246 atom : 23 Hellmann-Feynman : 0.00010407 0.00004016 0.00007222 IBS : -0.00017957 -0.00003885 -0.00006227 total force : 0.00000104 0.00000131 0.00000995 total magnitude : 0.00001009 atom : 24 Hellmann-Feynman : 0.00010479 0.00003951 -0.00007216 IBS : -0.00018031 -0.00003822 0.00006224 total force : 0.00000102 0.00000128 -0.00000992 total magnitude : 0.00001005 atom : 25 Hellmann-Feynman : 0.00004988 0.00002102 -0.00002875 IBS : -0.00009635 0.00001816 0.00001216 total force : 0.00003008 0.00003917 -0.00001660 total magnitude : 0.00005210 atom : 26 Hellmann-Feynman : 0.00004909 -0.00002150 -0.00003268 IBS : -0.00009526 -0.00001788 0.00001594 total force : 0.00003037 -0.00003937 -0.00001674 total magnitude : 0.00005246 atom : 27 Hellmann-Feynman : 0.00004988 -0.00002102 0.00002875 IBS : -0.00009635 -0.00001816 -0.00001216 total force : 0.00003008 -0.00003917 0.00001660 total magnitude : 0.00005210 atom : 28 Hellmann-Feynman : 0.00004909 0.00002150 0.00003268 IBS : -0.00009526 0.00001788 -0.00001594 total force : 0.00003037 0.00003937 0.00001674 total magnitude : 0.00005246 atom : 29 Hellmann-Feynman : 0.00010407 -0.00007222 -0.00004016 IBS : -0.00017957 0.00006227 0.00003885 total force : 0.00000104 -0.00000995 -0.00000131 total magnitude : 0.00001009 atom : 30 Hellmann-Feynman : 0.00010479 0.00007216 -0.00003951 IBS : -0.00018031 -0.00006224 0.00003822 total force : 0.00000102 0.00000992 -0.00000128 total magnitude : 0.00001005 atom : 31 Hellmann-Feynman : 0.00010407 0.00007222 0.00004016 IBS : -0.00017957 -0.00006227 -0.00003885 total force : 0.00000104 0.00000995 0.00000131 total magnitude : 0.00001009 atom : 32 Hellmann-Feynman : 0.00010479 -0.00007216 0.00003951 IBS : -0.00018031 0.00006224 -0.00003822 total force : 0.00000102 -0.00000992 0.00000128 total magnitude : 0.00001005 atom : 33 Hellmann-Feynman : 0.00002808 0.00004088 0.00004088 IBS : -0.00010734 -0.00003371 -0.00003371 total force : -0.00000271 0.00000717 0.00000717 total magnitude : 0.00001049 atom : 34 Hellmann-Feynman : 0.00041120 -0.00018084 -0.00018084 IBS : -0.00043908 0.00018843 0.00018843 total force : 0.00004866 0.00000758 0.00000758 total magnitude : 0.00004983 atom : 35 Hellmann-Feynman : 0.00001452 0.00006042 -0.00006488 IBS : -0.00007963 -0.00005298 0.00007011 total force : 0.00001144 0.00000744 0.00000522 total magnitude : 0.00001461 atom : 36 Hellmann-Feynman : -0.00008023 0.00009434 0.00007187 IBS : 0.00000292 -0.00009164 -0.00006506 total force : -0.00000077 0.00000270 0.00000681 total magnitude : 0.00000736 atom : 37 Hellmann-Feynman : 0.00001452 -0.00006488 0.00006042 IBS : -0.00007963 0.00007011 -0.00005298 total force : 0.00001144 0.00000522 0.00000744 total magnitude : 0.00001461 atom : 38 Hellmann-Feynman : -0.00008023 0.00007187 0.00009434 IBS : 0.00000292 -0.00006506 -0.00009164 total force : -0.00000077 0.00000681 0.00000270 total magnitude : 0.00000736 atom : 39 Hellmann-Feynman : 0.00007447 0.00004485 0.00004485 IBS : -0.00015106 -0.00003808 -0.00003808 total force : -0.00000004 0.00000677 0.00000677 total magnitude : 0.00000957 atom : 40 Hellmann-Feynman : 0.00094673 -0.00002109 -0.00002109 IBS : -0.00032631 0.00046411 0.00046411 total force : 0.00069696 0.00044302 0.00044302 total magnitude : 0.00093717 atom : 41 Hellmann-Feynman : 0.00007447 -0.00004485 -0.00004485 IBS : -0.00015106 0.00003808 0.00003808 total force : -0.00000004 -0.00000677 -0.00000677 total magnitude : 0.00000957 atom : 42 Hellmann-Feynman : 0.00094673 0.00002109 0.00002109 IBS : -0.00032631 -0.00046411 -0.00046411 total force : 0.00069696 -0.00044302 -0.00044302 total magnitude : 0.00093717 atom : 43 Hellmann-Feynman : 0.00001452 0.00006488 -0.00006042 IBS : -0.00007963 -0.00007011 0.00005298 total force : 0.00001144 -0.00000522 -0.00000744 total magnitude : 0.00001461 atom : 44 Hellmann-Feynman : -0.00008023 -0.00007187 -0.00009434 IBS : 0.00000292 0.00006506 0.00009164 total force : -0.00000077 -0.00000681 -0.00000270 total magnitude : 0.00000736 atom : 45 Hellmann-Feynman : 0.00001452 -0.00006042 0.00006488 IBS : -0.00007963 0.00005298 -0.00007011 total force : 0.00001144 -0.00000744 -0.00000522 total magnitude : 0.00001461 atom : 46 Hellmann-Feynman : -0.00008023 -0.00009434 -0.00007187 IBS : 0.00000292 0.00009164 0.00006506 total force : -0.00000077 -0.00000270 -0.00000681 total magnitude : 0.00000736 atom : 47 Hellmann-Feynman : 0.00002808 -0.00004088 -0.00004088 IBS : -0.00010734 0.00003371 0.00003371 total force : -0.00000271 -0.00000717 -0.00000717 total magnitude : 0.00001049 atom : 48 Hellmann-Feynman : 0.00041120 0.00018084 0.00018084 IBS : -0.00043908 -0.00018843 -0.00018843 total force : 0.00004866 -0.00000758 -0.00000758 total magnitude : 0.00004983 atom : 49 Hellmann-Feynman : -0.00008036 -0.00007199 0.00009450 IBS : 0.00000314 0.00006529 -0.00009163 total force : -0.00000068 -0.00000670 0.00000286 total magnitude : 0.00000732 atom : 50 Hellmann-Feynman : 0.00001455 0.00006515 0.00006151 IBS : -0.00007964 -0.00007048 -0.00005394 total force : 0.00001146 -0.00000533 0.00000756 total magnitude : 0.00001473 atom : 51 Hellmann-Feynman : 0.00092907 0.00003998 -0.00003998 IBS : -0.00031470 -0.00046853 0.00046853 total force : 0.00069091 -0.00042855 0.00042855 total magnitude : 0.00091906 atom : 52 Hellmann-Feynman : 0.00007451 -0.00004532 0.00004532 IBS : -0.00015101 0.00003858 -0.00003858 total force : 0.00000004 -0.00000674 0.00000674 total magnitude : 0.00000953 atom : 53 Hellmann-Feynman : 0.00041070 0.00018161 -0.00018161 IBS : -0.00043889 -0.00018920 0.00018920 total force : 0.00004835 -0.00000758 0.00000758 total magnitude : 0.00004953 atom : 54 Hellmann-Feynman : 0.00002777 -0.00004096 0.00004096 IBS : -0.00010706 0.00003385 -0.00003385 total force : -0.00000275 -0.00000712 0.00000712 total magnitude : 0.00001043 atom : 55 Hellmann-Feynman : -0.00008036 -0.00009450 0.00007199 IBS : 0.00000314 0.00009163 -0.00006529 total force : -0.00000068 -0.00000286 0.00000670 total magnitude : 0.00000732 atom : 56 Hellmann-Feynman : 0.00001455 -0.00006151 -0.00006515 IBS : -0.00007964 0.00005394 0.00007048 total force : 0.00001146 -0.00000756 0.00000533 total magnitude : 0.00001473 atom : 57 Hellmann-Feynman : -0.00008036 0.00009450 -0.00007199 IBS : 0.00000314 -0.00009163 0.00006529 total force : -0.00000068 0.00000286 -0.00000670 total magnitude : 0.00000732 atom : 58 Hellmann-Feynman : 0.00001455 0.00006151 0.00006515 IBS : -0.00007964 -0.00005394 -0.00007048 total force : 0.00001146 0.00000756 -0.00000533 total magnitude : 0.00001473 atom : 59 Hellmann-Feynman : 0.00041070 -0.00018161 0.00018161 IBS : -0.00043889 0.00018920 -0.00018920 total force : 0.00004835 0.00000758 -0.00000758 total magnitude : 0.00004953 atom : 60 Hellmann-Feynman : 0.00002777 0.00004096 -0.00004096 IBS : -0.00010706 -0.00003385 0.00003385 total force : -0.00000275 0.00000712 -0.00000712 total magnitude : 0.00001043 atom : 61 Hellmann-Feynman : 0.00092907 -0.00003998 0.00003998 IBS : -0.00031470 0.00046853 -0.00046853 total force : 0.00069091 0.00042855 -0.00042855 total magnitude : 0.00091906 atom : 62 Hellmann-Feynman : 0.00007451 0.00004532 -0.00004532 IBS : -0.00015101 -0.00003858 0.00003858 total force : 0.00000004 0.00000674 -0.00000674 total magnitude : 0.00000953 atom : 63 Hellmann-Feynman : -0.00008036 0.00007199 -0.00009450 IBS : 0.00000314 -0.00006529 0.00009163 total force : -0.00000068 0.00000670 -0.00000286 total magnitude : 0.00000732 atom : 64 Hellmann-Feynman : 0.00001455 -0.00006515 -0.00006151 IBS : -0.00007964 0.00007048 0.00005394 total force : 0.00001146 0.00000533 -0.00000756 total magnitude : 0.00001473 Timings (CPU seconds) : initialisation : 15.99 Hamiltonian and overlap matrix set up : 4616.87 first-variational eigenvalue equation : 5861.34 charge density calculation : 137.36 potential calculation : 246.81 force calculation : 5934.37 total : 16812.73 +----------------------------+ | Elk version 3.0.04 stopped | +----------------------------+ phonopy-2.13.1/example/Si-elk/README000066400000000000000000000015101420207747400167350ustar00rootroot00000000000000This is an example of Elk interface. To create supercells with displacements: % phonopy --elk -c elk-unitcell.in -d --dim="2 2 2" A perfect 2x2x2 supercell (supercell.in) and one 2x2x2 supercells (supercell-xxx.in) of the conventional unit cell written in elk-unitcell.in are created. In addition, disp.yaml file is created. After force calculation with the crystal structure in supercell-001.in, it is needed to create FORCE_SETS file by % phonopy --elk -f INFO.OUT Here INFO.OUT file is the output of the Elk calculation and is supposed to contain the forces on atoms calculated by Elk (tforce = .true.). The disp.yaml file has to be put in the current directory. Now you can run phonon calculation, e.g., % phonopy --elk -c elk-unitcell.in -p --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/2 1/2 0 0 0 1/2 0 1/2" phonopy-2.13.1/example/Si-elk/disp.yaml000066400000000000000000000141511420207747400177050ustar00rootroot00000000000000natom: 64 displacements: - atom: 1 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0200000000000000, 0.0000000000000000, 0.0000000000000000 ] lattice: - [ 20.520000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 20.520000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 20.520000000000000 ] atoms: - symbol: Si # 1 position: [ 0.43750000000000, 0.43750000000000, 0.43750000000000 ] - symbol: Si # 2 position: [ 0.93750000000000, 0.43750000000000, 0.43750000000000 ] - symbol: Si # 3 position: [ 0.43750000000000, 0.93750000000000, 0.43750000000000 ] - symbol: Si # 4 position: [ 0.93750000000000, 0.93750000000000, 0.43750000000000 ] - symbol: Si # 5 position: [ 0.43750000000000, 0.43750000000000, 0.93750000000000 ] - symbol: Si # 6 position: [ 0.93750000000000, 0.43750000000000, 0.93750000000000 ] - symbol: Si # 7 position: [ 0.43750000000000, 0.93750000000000, 0.93750000000000 ] - symbol: Si # 8 position: [ 0.93750000000000, 0.93750000000000, 0.93750000000000 ] - symbol: Si # 9 position: [ 0.43750000000000, 0.18750000000000, 0.18750000000000 ] - symbol: Si # 10 position: [ 0.93750000000000, 0.18750000000000, 0.18750000000000 ] - symbol: Si # 11 position: [ 0.43750000000000, 0.68750000000000, 0.18750000000000 ] - symbol: Si # 12 position: [ 0.93750000000000, 0.68750000000000, 0.18750000000000 ] - symbol: Si # 13 position: [ 0.43750000000000, 0.18750000000000, 0.68750000000000 ] - symbol: Si # 14 position: [ 0.93750000000000, 0.18750000000000, 0.68750000000000 ] - symbol: Si # 15 position: [ 0.43750000000000, 0.68750000000000, 0.68750000000000 ] - symbol: Si # 16 position: [ 0.93750000000000, 0.68750000000000, 0.68750000000000 ] - symbol: Si # 17 position: [ 0.18750000000000, 0.43750000000000, 0.18750000000000 ] - symbol: Si # 18 position: [ 0.68750000000000, 0.43750000000000, 0.18750000000000 ] - symbol: Si # 19 position: [ 0.18750000000000, 0.93750000000000, 0.18750000000000 ] - symbol: Si # 20 position: [ 0.68750000000000, 0.93750000000000, 0.18750000000000 ] - symbol: Si # 21 position: [ 0.18750000000000, 0.43750000000000, 0.68750000000000 ] - symbol: Si # 22 position: [ 0.68750000000000, 0.43750000000000, 0.68750000000000 ] - symbol: Si # 23 position: [ 0.18750000000000, 0.93750000000000, 0.68750000000000 ] - symbol: Si # 24 position: [ 0.68750000000000, 0.93750000000000, 0.68750000000000 ] - symbol: Si # 25 position: [ 0.18750000000000, 0.18750000000000, 0.43750000000000 ] - symbol: Si # 26 position: [ 0.68750000000000, 0.18750000000000, 0.43750000000000 ] - symbol: Si # 27 position: [ 0.18750000000000, 0.68750000000000, 0.43750000000000 ] - symbol: Si # 28 position: [ 0.68750000000000, 0.68750000000000, 0.43750000000000 ] - symbol: Si # 29 position: [ 0.18750000000000, 0.18750000000000, 0.93750000000000 ] - symbol: Si # 30 position: [ 0.68750000000000, 0.18750000000000, 0.93750000000000 ] - symbol: Si # 31 position: [ 0.18750000000000, 0.68750000000000, 0.93750000000000 ] - symbol: Si # 32 position: [ 0.68750000000000, 0.68750000000000, 0.93750000000000 ] - symbol: Si # 33 position: [ 0.06250000000000, 0.06250000000000, 0.06250000000000 ] - symbol: Si # 34 position: [ 0.56250000000000, 0.06250000000000, 0.06250000000000 ] - symbol: Si # 35 position: [ 0.06250000000000, 0.56250000000000, 0.06250000000000 ] - symbol: Si # 36 position: [ 0.56250000000000, 0.56250000000000, 0.06250000000000 ] - symbol: Si # 37 position: [ 0.06250000000000, 0.06250000000000, 0.56250000000000 ] - symbol: Si # 38 position: [ 0.56250000000000, 0.06250000000000, 0.56250000000000 ] - symbol: Si # 39 position: [ 0.06250000000000, 0.56250000000000, 0.56250000000000 ] - symbol: Si # 40 position: [ 0.56250000000000, 0.56250000000000, 0.56250000000000 ] - symbol: Si # 41 position: [ 0.06250000000000, 0.31250000000000, 0.31250000000000 ] - symbol: Si # 42 position: [ 0.56250000000000, 0.31250000000000, 0.31250000000000 ] - symbol: Si # 43 position: [ 0.06250000000000, 0.81250000000000, 0.31250000000000 ] - symbol: Si # 44 position: [ 0.56250000000000, 0.81250000000000, 0.31250000000000 ] - symbol: Si # 45 position: [ 0.06250000000000, 0.31250000000000, 0.81250000000000 ] - symbol: Si # 46 position: [ 0.56250000000000, 0.31250000000000, 0.81250000000000 ] - symbol: Si # 47 position: [ 0.06250000000000, 0.81250000000000, 0.81250000000000 ] - symbol: Si # 48 position: [ 0.56250000000000, 0.81250000000000, 0.81250000000000 ] - symbol: Si # 49 position: [ 0.31250000000000, 0.06250000000000, 0.31250000000000 ] - symbol: Si # 50 position: [ 0.81250000000000, 0.06250000000000, 0.31250000000000 ] - symbol: Si # 51 position: [ 0.31250000000000, 0.56250000000000, 0.31250000000000 ] - symbol: Si # 52 position: [ 0.81250000000000, 0.56250000000000, 0.31250000000000 ] - symbol: Si # 53 position: [ 0.31250000000000, 0.06250000000000, 0.81250000000000 ] - symbol: Si # 54 position: [ 0.81250000000000, 0.06250000000000, 0.81250000000000 ] - symbol: Si # 55 position: [ 0.31250000000000, 0.56250000000000, 0.81250000000000 ] - symbol: Si # 56 position: [ 0.81250000000000, 0.56250000000000, 0.81250000000000 ] - symbol: Si # 57 position: [ 0.31250000000000, 0.31250000000000, 0.06250000000000 ] - symbol: Si # 58 position: [ 0.81250000000000, 0.31250000000000, 0.06250000000000 ] - symbol: Si # 59 position: [ 0.31250000000000, 0.81250000000000, 0.06250000000000 ] - symbol: Si # 60 position: [ 0.81250000000000, 0.81250000000000, 0.06250000000000 ] - symbol: Si # 61 position: [ 0.31250000000000, 0.31250000000000, 0.56250000000000 ] - symbol: Si # 62 position: [ 0.81250000000000, 0.31250000000000, 0.56250000000000 ] - symbol: Si # 63 position: [ 0.31250000000000, 0.81250000000000, 0.56250000000000 ] - symbol: Si # 64 position: [ 0.81250000000000, 0.81250000000000, 0.56250000000000 ] phonopy-2.13.1/example/Si-elk/elk-unitcell.in000066400000000000000000000012451420207747400210020ustar00rootroot00000000000000# Fd-3m (227) avec 10.26 0 0 0 10.26 0 0 0 10.26 atoms 1 'Si.in' 8 0.8750000000000000 0.8750000000000000 0.8750000000000000 0.8750000000000000 0.3750000000000000 0.3750000000000000 0.3750000000000000 0.8750000000000000 0.3750000000000000 0.3750000000000000 0.3750000000000000 0.8750000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 tasks 0 mixtype 3 sppath '../../species/' ngridk 2 2 2 vkloff 0.5 0.5 0.5 tforce .true. phonopy-2.13.1/example/Si-elk/elk.in000066400000000000000000000102251420207747400171630ustar00rootroot00000000000000avec 20.5199999999999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 20.5199999999999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 20.5199999999999996 atoms 1 'Si.in' 64 0.4384746588693957 0.4375000000000000 0.4375000000000000 0.9375000000000001 0.4375000000000000 0.4375000000000000 0.4375000000000000 0.9375000000000001 0.4375000000000000 0.9375000000000001 0.9375000000000001 0.4375000000000000 0.4375000000000000 0.4375000000000000 0.9375000000000001 0.9375000000000001 0.4375000000000000 0.9375000000000001 0.4375000000000000 0.9375000000000001 0.9375000000000001 0.9375000000000001 0.9375000000000001 0.9375000000000001 0.4375000000000000 0.1875000000000000 0.1875000000000000 0.9375000000000001 0.1875000000000000 0.1875000000000000 0.4375000000000000 0.6875000000000001 0.1875000000000000 0.9375000000000001 0.6875000000000001 0.1875000000000000 0.4375000000000000 0.1875000000000000 0.6875000000000001 0.9375000000000001 0.1875000000000000 0.6875000000000001 0.4375000000000000 0.6875000000000001 0.6875000000000001 0.9375000000000001 0.6875000000000001 0.6875000000000001 0.1875000000000000 0.4375000000000000 0.1875000000000000 0.6875000000000001 0.4375000000000000 0.1875000000000000 0.1875000000000000 0.9375000000000001 0.1875000000000000 0.6875000000000001 0.9375000000000001 0.1875000000000000 0.1875000000000000 0.4375000000000000 0.6875000000000001 0.6875000000000001 0.4375000000000000 0.6875000000000001 0.1875000000000000 0.9375000000000001 0.6875000000000001 0.6875000000000001 0.9375000000000001 0.6875000000000001 0.1875000000000000 0.1875000000000000 0.4375000000000000 0.6875000000000001 0.1875000000000000 0.4375000000000000 0.1875000000000000 0.6875000000000001 0.4375000000000000 0.6875000000000001 0.6875000000000001 0.4375000000000000 0.1875000000000000 0.1875000000000000 0.9375000000000001 0.6875000000000001 0.1875000000000000 0.9375000000000001 0.1875000000000000 0.6875000000000001 0.9375000000000001 0.6875000000000001 0.6875000000000001 0.9375000000000001 0.0625000000000000 0.0625000000000000 0.0625000000000000 0.5625000000000001 0.0625000000000000 0.0625000000000000 0.0625000000000000 0.5625000000000001 0.0625000000000000 0.5625000000000001 0.5625000000000001 0.0625000000000000 0.0625000000000000 0.0625000000000000 0.5625000000000001 0.5625000000000001 0.0625000000000000 0.5625000000000001 0.0625000000000000 0.5625000000000001 0.5625000000000001 0.5625000000000001 0.5625000000000001 0.5625000000000001 0.0625000000000000 0.3125000000000000 0.3125000000000000 0.5625000000000001 0.3125000000000000 0.3125000000000000 0.0625000000000000 0.8125000000000000 0.3125000000000000 0.5625000000000001 0.8125000000000000 0.3125000000000000 0.0625000000000000 0.3125000000000000 0.8125000000000000 0.5625000000000001 0.3125000000000000 0.8125000000000000 0.0625000000000000 0.8125000000000000 0.8125000000000000 0.5625000000000001 0.8125000000000000 0.8125000000000000 0.3125000000000000 0.0625000000000000 0.3125000000000000 0.8125000000000000 0.0625000000000000 0.3125000000000000 0.3125000000000000 0.5625000000000001 0.3125000000000000 0.8125000000000000 0.5625000000000001 0.3125000000000000 0.3125000000000000 0.0625000000000000 0.8125000000000000 0.8125000000000000 0.0625000000000000 0.8125000000000000 0.3125000000000000 0.5625000000000001 0.8125000000000000 0.8125000000000000 0.5625000000000001 0.8125000000000000 0.3125000000000000 0.3125000000000000 0.0625000000000000 0.8125000000000000 0.3125000000000000 0.0625000000000000 0.3125000000000000 0.8125000000000000 0.0625000000000000 0.8125000000000000 0.8125000000000000 0.0625000000000000 0.3125000000000000 0.3125000000000000 0.5625000000000001 0.8125000000000000 0.3125000000000000 0.5625000000000001 0.3125000000000000 0.8125000000000000 0.5625000000000001 0.8125000000000000 0.8125000000000000 0.5625000000000001 tasks 0 mixtype 3 sppath '../../../species/' ngridk 1 1 1 vkloff 0.5 0.5 0.5 tforce .true. phonopy-2.13.1/example/Si-gruneisen/000077500000000000000000000000001420207747400173045ustar00rootroot00000000000000phonopy-2.13.1/example/Si-gruneisen/README000066400000000000000000000005471420207747400201720ustar00rootroot00000000000000For band structure type calculation: % phonopy-gruneisen orig plus minus --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/4 3/4 0 0 0 1/2 1/2 1/2 1/2 0.0 1/2" -p -c POSCAR-unitcell For mesh sampling calculation: % phonopy-gruneisen orig plus minus --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="20 20 20" -p -c POSCAR-unitcell phonopy-2.13.1/example/Si-gruneisen/Si-gruneisen.py000066400000000000000000000036031420207747400222300ustar00rootroot00000000000000"""Example to calculate mode Grueneisen parameters.""" from typing import List import numpy as np from phonopy import Phonopy, PhonopyGruneisen from phonopy.file_IO import parse_FORCE_SETS from phonopy.interface.vasp import read_vasp def _append_band(bands: List[List], q_start, q_end): band = [] for i in range(51): points = np.array(q_start) + (np.array(q_end) - np.array(q_start)) / 50 * i band.append(points.tolist()) bands.append(band) phonons = {} for vol in ("orig", "plus", "minus"): unitcell = read_vasp("%s/POSCAR-unitcell" % vol) phonon = Phonopy( unitcell, [[2, 0, 0], [0, 2, 0], [0, 0, 2]], primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], ) force_sets = parse_FORCE_SETS(filename="%s/FORCE_SETS" % vol) phonon.set_displacement_dataset(force_sets) phonon.produce_force_constants() phonons[vol] = phonon gruneisen = PhonopyGruneisen(phonons["orig"], phonons["plus"], phonons["minus"]) gruneisen.set_mesh([2, 2, 2]) q_points, _, frequencies, _, gammas = gruneisen.get_mesh() for q, freq, g in zip(q_points, frequencies, gammas): print( ("%5.2f %5.2f %5.2f " + (" %7.3f" * len(freq))) % ((q[0], q[1], q[2]) + tuple(freq)) ) print(((" " * 18) + (" %7.3f" * len(g))) % tuple(g)) bands: List[List] = [] _append_band(bands, [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]) _append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.5, 0.5]) gruneisen.set_band_structure(bands) q_points, distances, frequencies, _, gammas = gruneisen.get_band_structure() for q_path, d_path, freq_path, g_path in zip(q_points, distances, frequencies, gammas): for q, d, freq, g in zip(q_path, d_path, freq_path, g_path): print( ("%10.5f %5.2f %5.2f %5.2f " + (" %7.3f" * len(freq))) % ((d, q[0], q[1], q[2]) + tuple(freq)) ) print(((" " * 30) + (" %7.3f" * len(g))) % tuple(g)) phonopy-2.13.1/example/Si-gruneisen/minus/000077500000000000000000000000001420207747400204375ustar00rootroot00000000000000phonopy-2.13.1/example/Si-gruneisen/minus/FORCE_SETS000066400000000000000000000061071420207747400220620ustar00rootroot0000000000000064 1 1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.1319835200 0.0000000000 0.0000000000 0.0001690400 0.0000000000 0.0000000000 0.0004515900 0.0000000000 0.0000000000 -0.0000497900 0.0000000000 0.0000000000 0.0004515900 0.0000000000 0.0000000000 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0.5071343999939496 0.5071343999939496 0.5071343999939496 0.0000000000000000 0.5071343999939496 0.5071343999939496 0.5071343999939496 0.0000000000000000 2 Direct 0.8750000000000000 0.8750000000000000 0.8750000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 phonopy-2.13.1/example/Si-nosym/README000066400000000000000000000012051420207747400173300ustar00rootroot00000000000000Si example with 'SYMMETRY = .FALSE.'. Normally disabling symmetry is not useful. So the reason this setting exists is for the test, which whould depend on each detailed reason. Usage: A set of supercells with displacements and its disp.yaml are created by % phonopy --dim="2 2 2" -d --nosym There are 12 displacements, which means 6 directions for each atom in the input unit cell. FORCE_SETS is created by % phonopy -f vasprun_xmls/disp-{001..012}/vasprun.xml Phonopy should be run with 'SYMMETRY = .FALSE.' or '--nosym'. % phonopy mesh.conf The result of the phonopy calculation may be compared with the example found in Si directory. phonopy-2.13.1/example/Si-nosym/disp.yaml000066400000000000000000000103151420207747400202750ustar00rootroot00000000000000natom: 16 displacements: - atom: 1 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0000000000000000, 0.0070710678118655, 0.0070710678118655 ] - atom: 1 direction: [ -1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0000000000000000, -0.0070710678118655, -0.0070710678118655 ] - atom: 1 direction: [ 0.0000000000000000, 1.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - atom: 1 direction: [ 0.0000000000000000, -1.0000000000000000, 0.0000000000000000 ] displacement: [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - atom: 1 direction: [ 0.0000000000000000, 0.0000000000000000, 1.0000000000000000 ] displacement: [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - atom: 1 direction: [ 0.0000000000000000, 0.0000000000000000, -1.0000000000000000 ] displacement: [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - atom: 9 direction: [ 1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0000000000000000, 0.0070710678118655, 0.0070710678118655 ] - atom: 9 direction: [ -1.0000000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0000000000000000, -0.0070710678118655, -0.0070710678118655 ] - atom: 9 direction: [ 0.0000000000000000, 1.0000000000000000, 0.0000000000000000 ] displacement: [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - atom: 9 direction: [ 0.0000000000000000, -1.0000000000000000, 0.0000000000000000 ] displacement: [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - atom: 9 direction: [ 0.0000000000000000, 0.0000000000000000, 1.0000000000000000 ] displacement: [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - atom: 9 direction: [ 0.0000000000000000, 0.0000000000000000, -1.0000000000000000 ] displacement: [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] lattice: - [ 0.000000000000000, 5.466198843774785, 5.466198843774785 ] # a - [ 5.466198843774785, 0.000000000000000, 5.466198843774785 ] # b - [ 5.466198843774785, 5.466198843774785, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.437500000000000, 0.437500000000000, 0.437500000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.937500000000000, 0.437500000000000, 0.437500000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.437500000000000, 0.937500000000000, 0.437500000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.937500000000000, 0.937500000000000, 0.437500000000000 ] mass: 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Running VASP with this displaced supercell, vasprun.xml is obtained. To create FORCE_SETS that is the phonopy's default dataset to calculate force constants by % phonopy -f vasprun.xml To draw DOS, % phonopy -p mesh.conf To calculate thermal properties % phonopy -p -t mesh.conf phonopy-2.13.1/example/Si/mesh.conf000066400000000000000000000000511420207747400171060ustar00rootroot00000000000000DIM = 2 2 2 ATOM_NAME = Si MP = 31 31 31 phonopy-2.13.1/example/Si/phonopy_disp.yaml000066400000000000000000000107601420207747400207120ustar00rootroot00000000000000phonopy: version: 2.7.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: create_displacements: ".true." primitive_axes: "auto" dim: "2 2 2" physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2" space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d" primitive_matrix: - [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ] supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 2 ] primitive_cell: lattice: - [ 0.000000000000000, 2.733099421887392, 2.733099421887392 ] # a - [ 2.733099421887392, 0.000000000000000, 2.733099421887392 ] # b - [ 2.733099421887392, 2.733099421887392, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.182942485002875, 0.182942485002875, 0.182942485002875 ] # a* - [ 0.182942485002875, -0.182942485002875, 0.182942485002875 ] # b* - [ 0.182942485002875, 0.182942485002875, -0.182942485002875 ] # c* unit_cell: lattice: - [ 0.000000000000000, 2.733099421887393, 2.733099421887393 ] # a - [ 2.733099421887393, 0.000000000000000, 2.733099421887393 ] # b - [ 2.733099421887393, 2.733099421887393, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 2 supercell: lattice: - [ 0.000000000000000, 5.466198843774785, 5.466198843774785 ] # a - [ 5.466198843774785, 0.000000000000000, 5.466198843774785 ] # b - [ 5.466198843774785, 5.466198843774785, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.437500000000000, 0.437500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.937500000000000, 0.437500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.437500000000000, 0.937500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.937500000000000, 0.937500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.437500000000000, 0.437500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.937500000000000, 0.437500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.437500000000000, 0.937500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.937500000000000, 0.937500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.062500000000000, 0.062500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.562500000000000, 0.062500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.062500000000000, 0.562500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.562500000000000, 0.562500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.062500000000000, 0.062500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.562500000000000, 0.062500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.062500000000000, 0.562500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.562500000000000, 0.562500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 9 displacements: - atom: 1 displacement: [ 0.0000000000000000, 0.0070710678118655, 0.0070710678118655 ] phonopy-2.13.1/example/Si/vasprun.xml000066400000000000000000001674151420207747400175450ustar00rootroot00000000000000 vasp 4.6.35 3Apr08 complex parallel LinuxIFC 2009 10 15 18:03:46 accurate 38 T 5 0.00000001 -1 300.00000000 F 0 0.05000000 F F 4 4 4 0.50000000 0.50000000 0.50000000 0.25000000 0.00000000 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25000000 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0.03125000 0.01562500 unknown system F accura 300.00000000 322.06900000 0.00000001 38 10 41 64.00000000 0 0.05000000 F 0.00000000 -100 2 0 2 1 1 F 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 -1.00000000 F 0.00000000 0.00000000 1.00000000 F 0.00000000 0.00000000 0.00000000 F -- 0 F F -- 60 0 5 300.00000000 T 0.00000000 0.00000000 0.30000000 4 0.10000000 0.40000000 1.00000000 0.10000000 1.60000000 1.00000000 4 -45 100.00000000 1 1 5 0 F -100.00000000 0.00000000 48 48 48 96 96 96 T 0 -1 2 0.00000000 0.00000010 0 0.50000000 -3.00000000 0.00010000 0.00010000 1 1 256 16.00000000 2 0.00001000 T -1.00000000 301 10.00000000 -10.00000000 2 F F F F F F 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 4 256 T F F F F 3 F 28.08500000 T F T F 0 F 0 16 1 ion element atomtype Si 1 Si 1 Si 1 Si 1 Si 1 Si 1 Si 1 Si 1 Si 1 Si 1 Si 1 Si 1 Si 1 Si 1 Si 1 Si 1 type 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-0.0118900700 0.0061743600 0.0127580400 -0.0375397600 -0.0070520800 -0.0265670900 0.0001046500 -0.0029328900 0.0020260100 -0.0011462400 0.0004352700 0.0000692000 phonopy-2.13.1/example/SiO2-HP/INCAR000066400000000000000000000003701420207747400165740ustar00rootroot00000000000000 PREC = Accurate IBRION = -1 NELMIN = 5 ENCUT = 500 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. LWAVE = .FALSE. LCHARG = .FALSE. LEPSILON = .TRUE. phonopy-2.13.1/example/SiO2-HP/POSCAR-unitcell000066400000000000000000000016121420207747400205440ustar00rootroot00000000000000Si O 1.00000000000000 4.0444481195475825 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0444481195475825 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.6211679887202837 2 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.3030082337326380 0.3030082337326380 0.0000000000000000 0.6969917662673621 0.6969917662673621 0.0000000000000000 0.1969917662673621 0.8030082337326379 0.5000000000000000 0.8030082337326379 0.1969917662673621 0.5000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 phonopy-2.13.1/example/SiO2-HP/README000066400000000000000000000011771420207747400167030ustar00rootroot00000000000000SiO2 high pressure phase of Stishovite. The unit cell was relaxed using VASP with 'PSTRESS = 400' in INCAR. In BORN file, Born effective charges of atom 1 and 3 are written. Dielectric and Born effetive charge tensors were calculated using VASP with 'LEPSILON = .TRUE.' in INCAR. Band structure with LO-TO splitting is plotted by % phonopy -p --nac band.conf Small imaginary acoustic mode may appear due to the shortage of supercell size.. An animation file for the v_sim viewer is created by % phonopy anime.conf INCAR file in this directory gives an example of setting for calculating Born effective charge and dielectric constant. phonopy-2.13.1/example/SiO2-HP/anime.conf000066400000000000000000000000321420207747400177500ustar00rootroot00000000000000DIM = 2 2 2 ANIME = 0 0 0 phonopy-2.13.1/example/SiO2-HP/band.conf000066400000000000000000000001061420207747400175650ustar00rootroot00000000000000DIM = 2 2 2 BAND = 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.5 0.0 0.0 0.5 0.0 phonopy-2.13.1/example/SiO2-HP/phonopy_disp.yaml000066400000000000000000000235131420207747400214200ustar00rootroot00000000000000phonopy: version: 2.7.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "POSCAR-unitcell" create_displacements: ".true." dim: "2 2 2" physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2" space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n" supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 2 ] primitive_cell: lattice: - [ 4.044448119547583, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.044448119547583, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.621167988720284 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: O # 3 coordinates: [ 0.303008233732638, 0.303008233732638, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.696991766267362, 0.696991766267362, 0.000000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.196991766267362, 0.803008233732638, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.803008233732638, 0.196991766267362, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.247252522579486, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.247252522579486, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.381509313521040 ] # c* unit_cell: lattice: - [ 4.044448119547583, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.044448119547583, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.621167988720284 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.303008233732638, 0.303008233732638, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.696991766267362, 0.696991766267362, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.196991766267362, 0.803008233732638, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.803008233732638, 0.196991766267362, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 supercell: lattice: - [ 8.088896239095165, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.088896239095165, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.242335977440567 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.151504116866319, 0.151504116866319, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.651504116866319, 0.151504116866319, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.151504116866319, 0.651504116866319, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.651504116866319, 0.651504116866319, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.151504116866319, 0.151504116866319, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.651504116866319, 0.151504116866319, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.151504116866319, 0.651504116866319, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.651504116866319, 0.651504116866319, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.348495883133681, 0.348495883133681, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.848495883133681, 0.348495883133681, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.348495883133681, 0.848495883133681, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.848495883133681, 0.848495883133681, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.348495883133681, 0.348495883133681, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.848495883133681, 0.348495883133681, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.348495883133681, 0.848495883133681, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.848495883133681, 0.848495883133681, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.098495883133681, 0.401504116866319, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.598495883133681, 0.401504116866319, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.098495883133681, 0.901504116866319, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.598495883133681, 0.901504116866319, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.098495883133681, 0.401504116866319, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.598495883133681, 0.401504116866319, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.098495883133681, 0.901504116866319, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.598495883133681, 0.901504116866319, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.401504116866319, 0.098495883133681, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.901504116866319, 0.098495883133681, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.401504116866319, 0.598495883133681, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.901504116866319, 0.598495883133681, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.401504116866319, 0.098495883133681, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.901504116866319, 0.098495883133681, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.401504116866319, 0.598495883133681, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.901504116866319, 0.598495883133681, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 displacements: - atom: 1 displacement: [ 0.0083917510496061, 0.0000000000000000, 0.0054386132719136 ] - atom: 17 displacement: [ 0.0083917510496061, 0.0000000000000000, 0.0054386132719136 ] - atom: 17 displacement: [ -0.0083917510496061, 0.0000000000000000, -0.0054386132719136 ] phonopy-2.13.1/example/SiO2-HP/vaspruns.tar.lzma000066400000000000000000000240431420207747400213530ustar00rootroot00000000000000]€ÿÿÿÿÿÿÿÿ;JÍÊ7Å…HªìÝI4oˆÝ²º›5Ø@jŠ{m&Uí?7ÚiØy¬ÑG^ôĸÅÐǯÇÀ2«‡A€(é‰C²ÕŒæ}Y›×B-Œ8¦›>þeð?Ê{Î0¹Z¥¾~+m.¢fìvG½·ça„<\£XBòœø±]ŽšàØ5äÞ%ÁŠì7çC`0fŽ|‘‡1Ywáå6ƒ=4|;dý4¢ÂµÑzâuñ3=Ã6½ŽO!FÒšC€´¹¾Ï‚|»µ‘Ye‘‡&m—ßC>fÒâÀà®+¨’ЖÁl3‚〿»%œ×²índ\‹¡«}x,ñ·k8#8#»}ä¯Z°p[jœ…8OHx¡áÈvxy8ßé}&NsS5”£² êðÈ'Ì/¶ëzì‘ârõæ+fuÏîý@9‘¸›ŽXÞ» Þ¶•Áïž_-ŽZ78â¨ášz, ÝS>hëÑ1§+«+)Š,ÉéjnöµŽªDÆÙkÆœÚÖÕY[>Þá»Æï˜R÷Ý ^è¿ìÛ'-lk¹o í4e0(–™vj_u 9n³¼=‹g¬“2M]ÉsaI%ˆt ’åŸ*4ÛYà 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0.0010946900 -0.0000256900 0.0039734400 -0.0006317000 -0.0001750300 0.0003701600 0.0008729200 0.0018613200 0.0018531400 0.0005881000 0.0003855800 -0.0021042300 0.0005834200 0.0004947600 -0.0021131800 0.0006338500 0.0007118800 -0.0007695900 0.0006343300 0.0007244200 -0.0007704900 phonopy-2.13.1/example/SnO2/POSCAR-unitcell000066400000000000000000000011401420207747400202400ustar00rootroot00000000000000Sn O 1.0 4.7725812500000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.7725812500000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.2163793900000002 Sn O 2 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.1937307000000000 0.8062693000000000 0.5000000000000000 0.8062693000000000 0.1937307000000000 0.5000000000000000 0.3062693000000000 0.3062693000000000 0.0000000000000000 0.6937306999999999 0.6937306999999999 0.0000000000000000 phonopy-2.13.1/example/SnO2/README000066400000000000000000000020031420207747400163700ustar00rootroot00000000000000SnO2 rutile structure. Forces were calcualted using VASP with 500 eV cutoff energy and 4x4x6 k-point mesh for the unit cell. The space group type is P4_2/mnm (136). This is a non-symmorphic space group and a screw axis of c exists. Usually slope of phonon band normal to the Brillouin zone boundary becomes zero, but there are some positive and negative slopes are found at the Brilloun zone boundary due to the screw symmetry operation. This can be watched by % phonopy --dim="2 2 3" --band="0 0 0 0 0 1" -p where Z=(0, 0, 1/2). Non-zero slope indicates non-zero group velocity. But phonopy is usually not able to calculate these group velocity correctly. An example of wrongly calculated group velocity is shown as follows. We obtain the group velocity by % phonopy --dim="2 2 3" --band="0 0 0 0 0 1" --gv For the group velocity calculation, depending on cases, the degenerated bands are decomposed in an unexpected way and the group velocity can be calcualted incorrectly. So the check by eyes is always recommended. phonopy-2.13.1/example/SnO2/phonopy_disp.yaml000066400000000000000000000321631420207747400211210ustar00rootroot00000000000000phonopy: version: 2.7.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "POSCAR-unitcell" create_displacements: ".true." dim: "2 2 3" physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2" space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n" supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 3 ] primitive_cell: lattice: - [ 4.772581250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.772581250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.216379390000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: O # 3 coordinates: [ 0.193730700000000, 0.806269300000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.806269300000000, 0.193730700000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.306269300000000, 0.306269300000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.693730700000000, 0.693730700000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.209530220150783, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.209530220150783, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.310908595891730 ] # c* unit_cell: lattice: - [ 4.772581250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.772581250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.216379390000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.193730700000000, 0.806269300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.806269300000000, 0.193730700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.306269300000000, 0.306269300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.693730700000000, 0.693730700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 supercell: lattice: - [ 9.545162500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.545162500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.649138170000001 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 13 - symbol: O # 25 coordinates: [ 0.096865350000000, 0.403134650000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.596865350000000, 0.403134650000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.096865350000000, 0.903134650000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.596865350000000, 0.903134650000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.096865350000000, 0.403134650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.596865350000000, 0.403134650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.096865350000000, 0.903134650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.596865350000000, 0.903134650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.096865350000000, 0.403134650000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.596865350000000, 0.403134650000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 35 coordinates: [ 0.096865350000000, 0.903134650000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.596865350000000, 0.903134650000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 37 coordinates: [ 0.403134650000000, 0.096865350000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.903134650000000, 0.096865350000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.403134650000000, 0.596865350000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.903134650000000, 0.596865350000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.403134650000000, 0.096865350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.903134650000000, 0.096865350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.403134650000000, 0.596865350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.903134650000000, 0.596865350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.403134650000000, 0.096865350000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.903134650000000, 0.096865350000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.403134650000000, 0.596865350000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.903134650000000, 0.596865350000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.153134650000000, 0.153134650000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.653134650000000, 0.153134650000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.153134650000000, 0.653134650000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.653134650000000, 0.653134650000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.153134650000000, 0.153134650000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.653134650000000, 0.153134650000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.153134650000000, 0.653134650000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.653134650000000, 0.653134650000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.153134650000000, 0.153134650000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.653134650000000, 0.153134650000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.153134650000000, 0.653134650000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.653134650000000, 0.653134650000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.346865350000000, 0.346865350000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.846865350000000, 0.346865350000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.346865350000000, 0.846865350000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.846865350000000, 0.846865350000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.346865350000000, 0.346865350000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.846865350000000, 0.346865350000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.346865350000000, 0.846865350000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 68 coordinates: [ 0.846865350000000, 0.846865350000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 69 coordinates: [ 0.346865350000000, 0.346865350000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 70 coordinates: [ 0.846865350000000, 0.346865350000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 71 coordinates: [ 0.346865350000000, 0.846865350000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 72 coordinates: [ 0.846865350000000, 0.846865350000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 displacements: - atom: 1 displacement: [ 0.0070326606024151, 0.0000000000000000, 0.0071092675326815 ] - atom: 25 displacement: [ 0.0070326606024151, 0.0000000000000000, 0.0071092675326815 ] - 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-0.0006204300 0.0002638500 -0.0000426200 -0.0003212900 0.0003027700 -0.0001975800 -0.0001991500 0.0003035200 -0.0000005900 -0.0003212200 0.0002837700 0.0004631100 0.0009423400 0.0003601500 -0.0000650600 0.0012868900 0.0001521900 -0.0003339800 -0.0000239800 0.0003333500 -0.0000749400 -0.0011957400 0.0005461800 phonopy-2.13.1/example/TiO2-anatase/POSCAR-unitcell000066400000000000000000000017211420207747400216530ustar00rootroot00000000000000 Ti O 1.0 3.8263245523456582 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.8263245523456582 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.6579494440577296 4 8 Direct 0.5000000000000000 0.7500000000000000 0.8750000000000000 0.5000000000000000 0.2500000000000000 0.1250000000000000 0.0000000000000000 0.2500000000000000 0.3750000000000000 0.0000000000000000 0.7500000000000000 0.6250000000000000 0.0000000000000000 0.2500000000000000 0.1676062853091494 0.0000000000000000 0.7500000000000000 0.8323937146908578 0.5000000000000000 0.2500000000000000 0.9176062853091422 0.5000000000000000 0.7500000000000000 0.0823937146908506 0.5000000000000000 0.7500000000000000 0.6676062853091422 0.5000000000000000 0.2500000000000000 0.3323937146908506 0.0000000000000000 0.7500000000000000 0.4176062853091494 0.0000000000000000 0.2500000000000000 0.5823937146908578 phonopy-2.13.1/example/TiO2-anatase/README000066400000000000000000000004261420207747400200050ustar00rootroot00000000000000Phonon calculation for TiO2-anatase. Supercell dimension is 4x4x2 and forces were calculated using VASP with 500 eV cutoff energy and 4x4x1 k-point mesh for the unit cell. Band structure is drawn with Seek-Path (pip install seekpath is needed) by % phonopy band.conf -p --nac phonopy-2.13.1/example/TiO2-anatase/band.conf000066400000000000000000000000301420207747400206670ustar00rootroot00000000000000DIM = 4 4 1 BAND = auto phonopy-2.13.1/example/TiO2-anatase/phonopy_disp.yaml000066400000000000000000000762221420207747400225330ustar00rootroot00000000000000phonopy: version: 2.7.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "POSCAR" create_displacements: ".true." dim: "4 4 1" physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2" space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw" supercell_matrix: - [ 4, 0, 0 ] - [ 0, 4, 0 ] - [ 0, 0, 1 ] primitive_cell: lattice: - [ 3.826324552345658, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.826324552345658, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.657949444057730 ] # c points: - symbol: Ti # 1 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 47.867000 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 47.867000 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.167606285309149 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.832393714690858 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.917606285309142 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.082393714690851 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.750000000000000, 0.667606285309142 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.332393714690851 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.417606285309149 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.250000000000000, 0.582393714690858 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.261347406974918, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.261347406974918, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.103541647820001 ] # c* unit_cell: lattice: - [ 3.826324552345658, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.826324552345658, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.657949444057730 ] # c points: - symbol: Ti # 1 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.167606285309149 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.832393714690858 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.917606285309142 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.082393714690851 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.750000000000000, 0.667606285309142 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.332393714690851 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.417606285309149 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.250000000000000, 0.582393714690858 ] mass: 15.999400 reduced_to: 12 supercell: lattice: - [ 15.305298209382633, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.305298209382633, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.657949444057730 ] # c points: - symbol: Ti # 1 coordinates: [ 0.125000000000000, 0.187500000000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.375000000000000, 0.187500000000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.625000000000000, 0.187500000000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.875000000000000, 0.187500000000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.125000000000000, 0.437500000000000, 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Forces were calculated using VASP with 500 eV cutoff energy and 6x6x4 k-point mesh for the unit cell. Character table is shown by % phonopy --dim="2 2 2" --irreps="0 0 0" -c POSCAR-unitcell phonopy-2.13.1/example/ZnO/phonopy_disp.yaml000066400000000000000000000167311420207747400210510ustar00rootroot00000000000000phonopy: version: 2.7.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "POSCAR-unitcell" create_displacements: ".true." diag: ".false." dim: "2 2 2" physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2" space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c" supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 2 ] primitive_cell: lattice: - [ 3.287168735912861, 0.000000000000000, 0.000000000000000 ] # a - [ -1.643584367956431, 2.846771631826518, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.304577106400305 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.999681433092636 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.499681433092636 ] mass: 65.380000 - symbol: O # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.378761552210261 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.878761552210260 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.304213163466431, 0.175637551818371, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.351275103636743, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.188516441545064 ] # c* unit_cell: lattice: - [ 3.287168735912861, 0.000000000000000, 0.000000000000000 ] # a - [ -1.643584367956431, 2.846771631826518, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.304577106400305 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.999681433092636 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.499681433092636 ] mass: 65.380000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.378761552210261 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.878761552210260 ] mass: 15.999400 reduced_to: 4 supercell: lattice: - [ 6.574337471825722, 0.000000000000000, 0.000000000000000 ] # a - [ -3.287168735912861, 5.693543263653036, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.609154212800609 ] # c points: - symbol: Zn # 1 coordinates: [ 0.166666666666668, 0.333333333333332, 0.499840716546318 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666666666668, 0.333333333333332, 0.499840716546318 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.166666666666668, 0.833333333333332, 0.499840716546318 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.666666666666668, 0.833333333333332, 0.499840716546318 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.166666666666668, 0.333333333333332, 0.999840716546318 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.666666666666668, 0.333333333333332, 0.999840716546318 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.166666666666668, 0.833333333333332, 0.999840716546318 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.666666666666668, 0.833333333333332, 0.999840716546318 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.333333333333332, 0.166666666666668, 0.249840716546318 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.833333333333332, 0.166666666666668, 0.249840716546318 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.333333333333332, 0.666666666666668, 0.249840716546318 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.833333333333332, 0.666666666666668, 0.249840716546318 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.333333333333332, 0.166666666666668, 0.749840716546318 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 14 coordinates: [ 0.833333333333332, 0.166666666666668, 0.749840716546318 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 15 coordinates: [ 0.333333333333332, 0.666666666666668, 0.749840716546318 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 16 coordinates: [ 0.833333333333332, 0.666666666666668, 0.749840716546318 ] mass: 65.380000 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.166666666666668, 0.333333333333332, 0.189380776105130 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.666666666666668, 0.333333333333332, 0.189380776105130 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.166666666666668, 0.833333333333332, 0.189380776105130 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.666666666666668, 0.833333333333332, 0.189380776105130 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.166666666666668, 0.333333333333332, 0.689380776105130 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.666666666666668, 0.333333333333332, 0.689380776105130 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.166666666666668, 0.833333333333332, 0.689380776105130 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.666666666666668, 0.833333333333332, 0.689380776105130 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.333333333333332, 0.166666666666668, 0.439380776105130 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.833333333333332, 0.166666666666668, 0.439380776105130 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.333333333333332, 0.666666666666668, 0.439380776105130 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.833333333333332, 0.666666666666668, 0.439380776105130 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.333333333333332, 0.166666666666668, 0.939380776105130 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.833333333333332, 0.166666666666668, 0.939380776105130 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.333333333333332, 0.666666666666668, 0.939380776105130 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.833333333333332, 0.666666666666668, 0.939380776105130 ] mass: 15.999400 reduced_to: 25 displacements: - atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] - atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] 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Preparations completed. max(cpu_time) : 0.100 s. Wall clock time (cpu1) : 0.444 s. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency loop: Initialization. Date : 20200128, Time : 143012.359 ------------------------------------------------------------ Initializing index lists of integration centers etc. from given atomic structure: Mapping all atomic coordinates to central unit cell. Initializing the k-points Using symmetry for reducing the k-points | k-points reduced from: 8 to 8 | Number of k-points : 8 The eigenvectors in the calculations are REAL. | Number of basis functions in the Hamiltonian integrals : 8170 | Number of basis functions in a single unit cell : 896 | Number of centers in hartree potential : 3220 | Number of centers in hartree multipole : 2476 | Number of centers in electron density summation: 1834 | Number of centers in basis integrals : 1870 | Number of centers in integrals : 721 | Number of centers in hamiltonian : 1834 | Consuming 8 KiB for k_phase. | Number of super-cells (origin) [n_cells] : 343 | Number of super-cells (after PM_index) [n_cells] : 70 | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 70 | Size of matrix packed + index [n_hamiltonian_matrix_size] : 2838209 | Estimated reciprocal-space cutoff momentum G_max: 3.81257049 bohr^-1 . | Reciprocal lattice points for long-range Hartree potential: 2300 Using simple linear distribution as default method for k-point parallelism. * Using 32 tasks for Scalapack Eigenvalue solver. Detailed listing of tasks and assigned k-points: Task 0 k-point 1 on dra0027 Task 1 k-point 1 on dra0027 Task 2 k-point 1 on dra0027 Task 3 k-point 1 on dra0027 Task 4 k-point 2 on dra0027 Task 5 k-point 2 on dra0027 Task 6 k-point 2 on dra0027 Task 7 k-point 2 on dra0027 Task 8 k-point 3 on dra0027 Task 9 k-point 3 on dra0027 Task 10 k-point 3 on dra0027 Task 11 k-point 3 on dra0027 Task 12 k-point 4 on dra0027 Task 13 k-point 4 on dra0027 Task 14 k-point 4 on dra0027 Task 15 k-point 4 on dra0027 Task 16 k-point 5 on dra0027 Task 17 k-point 5 on dra0027 Task 18 k-point 5 on dra0027 Task 19 k-point 5 on dra0027 Task 20 k-point 6 on dra0027 Task 21 k-point 6 on dra0027 Task 22 k-point 6 on dra0027 Task 23 k-point 6 on dra0027 Task 24 k-point 7 on dra0027 Task 25 k-point 7 on dra0027 Task 26 k-point 7 on dra0027 Task 27 k-point 7 on dra0027 Task 28 k-point 8 on dra0027 Task 29 k-point 8 on dra0027 Task 30 k-point 8 on dra0027 Task 31 k-point 8 on dra0027 K-point: 1 Tasks: 4 split into 2 X 2 BLACS grid Calculating block size based on n_basis = 896 max_nprow = 2 max_npcol = 2 ScaLAPACK block size set to: 16 Allocating 1.531 MB for ovlp Allocating 1.531 MB for ham Allocating 1.531 MB for eigenvec Required Scalapack workspace - INTEGER: 1 REAL: 1 Partitioning the integration grid into batches with parallel hashing+maxmin method. | Number of batches: 4096 | Maximal batch size: 94 | Minimal batch size: 86 | Average batch size: 89.938 | Standard deviation of batch sizes: 1.506 Integration load balanced across 32 MPI tasks. Work distribution over tasks is as follows: Task 0 has 11560 integration points. Task 1 has 11510 integration points. Task 2 has 11557 integration points. Task 3 has 11558 integration points. Task 4 has 11512 integration points. Task 5 has 11525 integration points. Task 6 has 11528 integration points. Task 7 has 11527 integration points. Task 8 has 11499 integration points. Task 9 has 11509 integration points. Task 10 has 11468 integration points. Task 11 has 11470 integration points. Task 12 has 11510 integration points. Task 13 has 11527 integration points. Task 14 has 11498 integration points. Task 15 has 11512 integration points. Task 16 has 11524 integration points. Task 17 has 11511 integration points. Task 18 has 11496 integration points. Task 19 has 11495 integration points. Task 20 has 11512 integration points. Task 21 has 11524 integration points. Task 22 has 11555 integration points. Task 23 has 11513 integration points. Task 24 has 11557 integration points. Task 25 has 11496 integration points. Task 26 has 11470 integration points. Task 27 has 11468 integration points. Task 28 has 11498 integration points. Task 29 has 11515 integration points. Task 30 has 11512 integration points. Task 31 has 11468 integration points. Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). | initialize_grid_storage: Actual outermost partition radius vs. multipole_radius_free | (-- VB: in principle, multipole_radius_free should be larger, hence this output) | Species 1: Confinement radius = 4.999999999999999 AA, multipole_radius_free = 5.019602836301480 AA. | Species 1: outer_partition_radius set to 5.019602836301480 AA . | The sparse table of interatomic distances needs 9798.26 kbyte instead of 27975.20 kbyte of memory. | Net number of integration points: 368384 | of which are non-zero points : 276864 | Numerical average free-atom electrostatic potential : -21.71707496 eV Renormalizing the initial density to the exact electron count on the 3D integration grid. | Initial density: Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 384.3005123084 | Charge integration error : 0.3005123084 | Normalization factor for density and gradient : 0.9992180278 Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 384.3005123084 | Charge integration error : 0.3005123084 | Normalization factor for density and gradient : 0.9992180278 Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). | Maximal number of non-zero basis functions: 1086 in task 0 | Maximal number of non-zero basis functions: 1077 in task 1 | Maximal number of non-zero basis functions: 1053 in task 2 | Maximal number of non-zero basis functions: 1060 in task 3 | Maximal number of non-zero basis functions: 1070 in task 4 | Maximal number of non-zero basis functions: 1077 in task 5 | Maximal number of non-zero basis functions: 1077 in task 6 | Maximal number of non-zero basis functions: 1059 in task 7 | Maximal number of non-zero basis functions: 1063 in task 8 | Maximal number of non-zero basis functions: 1086 in task 9 | Maximal number of non-zero basis functions: 1086 in task 10 | Maximal number of non-zero basis functions: 1086 in task 11 | Maximal number of non-zero basis functions: 1081 in task 12 | Maximal number of non-zero basis functions: 1086 in task 13 | Maximal number of non-zero basis functions: 1086 in task 14 | Maximal number of non-zero basis functions: 1086 in task 15 | Maximal number of non-zero basis functions: 1086 in task 16 | Maximal number of non-zero basis functions: 1086 in task 17 | Maximal number of non-zero basis functions: 1086 in task 18 | Maximal number of non-zero basis functions: 1078 in task 19 | Maximal number of non-zero basis functions: 1086 in task 20 | Maximal number of non-zero basis functions: 1086 in task 21 | Maximal number of non-zero basis functions: 1084 in task 22 | Maximal number of non-zero basis functions: 1086 in task 23 | Maximal number of non-zero basis functions: 1078 in task 24 | Maximal number of non-zero basis functions: 1104 in task 25 | Maximal number of non-zero basis functions: 1081 in task 26 | Maximal number of non-zero basis functions: 1063 in task 27 | Maximal number of non-zero basis functions: 1060 in task 28 | Maximal number of non-zero basis functions: 1084 in task 29 | Maximal number of non-zero basis functions: 1086 in task 30 | Maximal number of non-zero basis functions: 1086 in task 31 Allocating 2.625 MB for KS_eigenvector Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.973 s, elapsed 83.537 s Integrating overlap matrix. Time summed over all CPUs for integration: real work 65.625 s, elapsed 66.926 s Decreasing sparse matrix size: | Tolerance: 0.1000E-12 Hamiltonian matrix | Array has 2561317 nonzero elements out of 2838209 elements | Sparsity factor is 0.098 Overlap matrix | Array has 2324042 nonzero elements out of 2838209 elements | Sparsity factor is 0.181 New size of hamiltonian matrix: 2561753 Deallocating overlap matrix. Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Singularity check in k-point 1 (analysis for other k-points may follow below): Overlap matrix is not singular | Lowest and highest eigenvalues : 0.8172E-03, 0.1421E+02 Finished singularity check of overlap matrix | Time : 0.128 s Starting ELPA eigensolver Finished Cholesky decomposition | Time : 0.091 s Finished transformation to standard eigenproblem | Time : 0.023 s Finished solving standard eigenproblem | Time : 0.111 s Finished back-transformation of eigenvectors | Time : 0.011 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -7.40084111 eV Writing Kohn-Sham eigenvalues. K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) State Occupation Eigenvalue [Ha] Eigenvalue [eV] 1 2.00000 -10.045342 -273.34768 2 2.00000 -10.045328 -273.34727 3 2.00000 -10.045035 -273.33931 4 2.00000 -10.044977 -273.33773 5 2.00000 -10.044977 -273.33772 6 2.00000 -10.044973 -273.33762 7 2.00000 -10.044969 -273.33752 8 2.00000 -10.044967 -273.33745 9 2.00000 -10.044956 -273.33717 10 2.00000 -10.044934 -273.33657 11 2.00000 -10.044929 -273.33643 12 2.00000 -10.044928 -273.33641 13 2.00000 -10.044928 -273.33640 14 2.00000 -10.044928 -273.33639 15 2.00000 -10.044928 -273.33639 16 2.00000 -10.044928 -273.33639 17 2.00000 -10.044928 -273.33639 18 2.00000 -10.044927 -273.33638 19 2.00000 -10.044927 -273.33637 20 2.00000 -10.044927 -273.33636 21 2.00000 -10.044921 -273.33621 22 2.00000 -10.044888 -273.33531 23 2.00000 -10.044888 -273.33530 24 2.00000 -10.044880 -273.33510 25 2.00000 -10.044822 -273.33351 26 2.00000 -10.044821 -273.33347 27 2.00000 -10.044812 -273.33323 28 2.00000 -10.044810 -273.33319 29 2.00000 -10.044810 -273.33319 30 2.00000 -10.044810 -273.33319 31 2.00000 -10.044810 -273.33319 32 2.00000 -10.044810 -273.33319 33 2.00000 -10.044810 -273.33319 34 2.00000 -10.044810 -273.33319 35 2.00000 -10.044810 -273.33319 36 2.00000 -10.044810 -273.33319 37 2.00000 -10.044810 -273.33319 38 2.00000 -10.044810 -273.33319 39 2.00000 -10.044809 -273.33315 40 2.00000 -10.044800 -273.33291 41 2.00000 -10.044740 -273.33129 42 2.00000 -10.044733 -273.33110 43 2.00000 -10.044733 -273.33109 44 2.00000 -10.044699 -273.33017 45 2.00000 -10.044693 -273.33002 46 2.00000 -10.044693 -273.33001 47 2.00000 -10.044693 -273.33000 48 2.00000 -10.044693 -273.32999 49 2.00000 -10.044693 -273.32999 50 2.00000 -10.044692 -273.32999 51 2.00000 -10.044692 -273.32999 52 2.00000 -10.044692 -273.32998 53 2.00000 -10.044692 -273.32997 54 2.00000 -10.044691 -273.32995 55 2.00000 -10.044686 -273.32982 56 2.00000 -10.044664 -273.32921 57 2.00000 -10.044654 -273.32893 58 2.00000 -10.044651 -273.32886 59 2.00000 -10.044647 -273.32876 60 2.00000 -10.044644 -273.32866 61 2.00000 -10.044643 -273.32865 62 2.00000 -10.044585 -273.32708 63 2.00000 -10.044299 -273.31929 64 2.00000 -10.044288 -273.31897 65 2.00000 -1.115448 -30.35288 66 2.00000 -1.033996 -28.13647 67 2.00000 -1.033801 -28.13115 68 2.00000 -1.033775 -28.13045 69 2.00000 -1.033775 -28.13045 70 2.00000 -1.033750 -28.12977 71 2.00000 -1.033561 -28.12463 72 2.00000 -0.956186 -26.01913 73 2.00000 -0.955879 -26.01079 74 2.00000 -0.955769 -26.00780 75 2.00000 -0.955740 -26.00700 76 2.00000 -0.955738 -26.00697 77 2.00000 -0.955736 -26.00691 78 2.00000 -0.955733 -26.00681 79 2.00000 -0.955731 -26.00676 80 2.00000 -0.955730 -26.00672 81 2.00000 -0.955701 -26.00594 82 2.00000 -0.955594 -26.00303 83 2.00000 -0.955293 -25.99485 84 2.00000 -0.910167 -24.76689 85 2.00000 -0.910121 -24.76565 86 2.00000 -0.909984 -24.76194 87 2.00000 -0.909937 -24.76065 88 2.00000 -0.822995 -22.39484 89 2.00000 -0.822894 -22.39208 90 2.00000 -0.822882 -22.39175 91 2.00000 -0.822784 -22.38910 92 2.00000 -0.804469 -21.89071 93 2.00000 -0.804389 -21.88853 94 2.00000 -0.804273 -21.88538 95 2.00000 -0.804272 -21.88537 96 2.00000 -0.804162 -21.88236 97 2.00000 -0.804079 -21.88010 98 2.00000 -0.777846 -21.16626 99 2.00000 -0.777800 -21.16500 100 2.00000 -0.777517 -21.15731 101 2.00000 -0.777494 -21.15669 102 2.00000 -0.777493 -21.15665 103 2.00000 -0.777488 -21.15652 104 2.00000 -0.777488 -21.15652 105 2.00000 -0.777483 -21.15640 106 2.00000 -0.777482 -21.15636 107 2.00000 -0.777460 -21.15575 108 2.00000 -0.777182 -21.14819 109 2.00000 -0.777123 -21.14660 110 2.00000 -0.660501 -17.97315 111 2.00000 -0.660362 -17.96937 112 2.00000 -0.660187 -17.96459 113 2.00000 -0.660142 -17.96338 114 2.00000 -0.660134 -17.96315 115 2.00000 -0.660123 -17.96287 116 2.00000 -0.660121 -17.96280 117 2.00000 -0.660111 -17.96254 118 2.00000 -0.660102 -17.96229 119 2.00000 -0.660060 -17.96115 120 2.00000 -0.659888 -17.95648 121 2.00000 -0.659763 -17.95308 122 2.00000 -0.643015 -17.49732 123 2.00000 -0.642883 -17.49375 124 2.00000 -0.642795 -17.49133 125 2.00000 -0.642793 -17.49130 126 2.00000 -0.642765 -17.49052 127 2.00000 -0.642751 -17.49014 128 2.00000 -0.642751 -17.49014 129 2.00000 -0.642738 -17.48979 130 2.00000 -0.642709 -17.48900 131 2.00000 -0.642708 -17.48899 132 2.00000 -0.642618 -17.48652 133 2.00000 -0.642485 -17.48290 134 2.00000 -0.618391 -16.82728 135 2.00000 -0.618328 -16.82557 136 2.00000 -0.618244 -16.82327 137 2.00000 -0.618151 -16.82073 138 2.00000 -0.618139 -16.82042 139 2.00000 -0.618121 -16.81994 140 2.00000 -0.618120 -16.81991 141 2.00000 -0.618103 -16.81945 142 2.00000 -0.618091 -16.81911 143 2.00000 -0.617998 -16.81659 144 2.00000 -0.617907 -16.81410 145 2.00000 -0.617851 -16.81257 146 2.00000 -0.576154 -15.67795 147 2.00000 -0.576030 -15.67458 148 2.00000 -0.576018 -15.67426 149 2.00000 -0.576016 -15.67419 150 2.00000 -0.576007 -15.67395 151 2.00000 -0.575883 -15.67059 152 2.00000 -0.513775 -13.98052 153 2.00000 -0.513575 -13.97508 154 2.00000 -0.513494 -13.97288 155 2.00000 -0.513494 -13.97287 156 2.00000 -0.513410 -13.97060 157 2.00000 -0.513234 -13.96581 158 2.00000 -0.499199 -13.58390 159 2.00000 -0.498868 -13.57490 160 2.00000 -0.498774 -13.57233 161 2.00000 -0.498749 -13.57165 162 2.00000 -0.498748 -13.57164 163 2.00000 -0.498748 -13.57164 164 2.00000 -0.498748 -13.57163 165 2.00000 -0.498748 -13.57162 166 2.00000 -0.498744 -13.57151 167 2.00000 -0.498722 -13.57092 168 2.00000 -0.498629 -13.56839 169 2.00000 -0.498295 -13.55928 170 2.00000 -0.461887 -12.56858 171 2.00000 -0.461574 -12.56008 172 2.00000 -0.461454 -12.55679 173 2.00000 -0.461401 -12.55536 174 2.00000 -0.461385 -12.55494 175 2.00000 -0.461384 -12.55490 176 2.00000 -0.461381 -12.55483 177 2.00000 -0.461380 -12.55479 178 2.00000 -0.461365 -12.55437 179 2.00000 -0.461314 -12.55298 180 2.00000 -0.461189 -12.54960 181 2.00000 -0.460911 -12.54203 182 2.00000 -0.455037 -12.38218 183 2.00000 -0.454809 -12.37598 184 2.00000 -0.454759 -12.37461 185 2.00000 -0.454732 -12.37388 186 2.00000 -0.454709 -12.37325 187 2.00000 -0.454681 -12.37250 188 2.00000 -0.454621 -12.37088 189 2.00000 -0.454341 -12.36326 190 2.00000 -0.357143 -9.71834 191 2.00000 -0.356952 -9.71317 192 2.00000 -0.356760 -9.70793 193 0.00000 -0.167648 -4.56194 194 0.00000 -0.167556 -4.55942 195 0.00000 -0.167393 -4.55499 196 0.00000 -0.167393 -4.55498 197 0.00000 -0.167239 -4.55079 198 0.00000 -0.167150 -4.54838 199 0.00000 -0.142617 -3.88081 200 0.00000 -0.142547 -3.87889 201 0.00000 -0.142427 -3.87565 202 0.00000 -0.142427 -3.87563 203 0.00000 -0.142319 -3.87271 204 0.00000 -0.142251 -3.87085 205 0.00000 -0.136531 -3.71521 206 0.00000 -0.136372 -3.71087 207 0.00000 -0.136216 -3.70663 208 0.00000 -0.036023 -0.98024 209 0.00000 -0.035897 -0.97681 210 0.00000 -0.035583 -0.96826 211 0.00000 -0.035583 -0.96826 212 0.00000 -0.035527 -0.96675 213 0.00000 -0.035519 -0.96651 214 0.00000 -0.035516 -0.96644 215 0.00000 -0.035508 -0.96621 216 0.00000 -0.035455 -0.96478 217 0.00000 -0.035452 -0.96469 218 0.00000 -0.035181 -0.95732 219 0.00000 -0.035076 -0.95446 220 0.00000 -0.027820 -0.75701 221 0.00000 -0.027745 -0.75499 222 0.00000 -0.027495 -0.74819 223 0.00000 -0.027487 -0.74796 224 0.00000 -0.027445 -0.74683 225 0.00000 -0.027437 -0.74661 226 0.00000 -0.027172 -0.73939 227 0.00000 -0.027088 -0.73711 228 0.00000 -0.007728 -0.21028 229 0.00000 -0.007717 -0.20999 230 0.00000 -0.007678 -0.20894 231 0.00000 -0.007662 -0.20849 232 0.00000 0.020439 0.55616 233 0.00000 0.020721 0.56384 234 0.00000 0.020947 0.57000 235 0.00000 0.020966 0.57052 236 0.00000 0.021015 0.57186 237 0.00000 0.021016 0.57189 238 0.00000 0.021021 0.57201 239 0.00000 0.021022 0.57204 240 0.00000 0.021070 0.57334 241 0.00000 0.021090 0.57388 242 0.00000 0.021314 0.57998 243 0.00000 0.021594 0.58759 244 0.00000 0.068424 1.86192 245 0.00000 0.068642 1.86784 246 0.00000 0.068747 1.87070 247 0.00000 0.068905 1.87499 248 0.00000 0.068939 1.87592 249 0.00000 0.068962 1.87655 250 0.00000 0.068964 1.87661 251 0.00000 0.068988 1.87725 252 0.00000 0.069023 1.87821 253 0.00000 0.069154 1.88179 254 0.00000 0.069226 1.88374 255 0.00000 0.069379 1.88789 256 0.00000 0.072343 1.96855 257 0.00000 0.072603 1.97564 258 0.00000 0.072786 1.98061 259 0.00000 0.072791 1.98073 260 0.00000 0.072792 1.98078 261 0.00000 0.072792 1.98078 262 0.00000 0.072793 1.98079 263 0.00000 0.072793 1.98079 264 0.00000 0.072801 1.98101 265 0.00000 0.072819 1.98151 266 0.00000 0.072999 1.98641 267 0.00000 0.073343 1.99577 268 0.00000 0.085702 2.33208 269 0.00000 0.085775 2.33404 270 0.00000 0.085870 2.33664 271 0.00000 0.085871 2.33667 272 0.00000 0.085978 2.33958 273 0.00000 0.086055 2.34167 274 0.00000 0.107114 2.91473 275 0.00000 0.107151 2.91572 276 0.00000 0.107291 2.91954 277 0.00000 0.107562 2.92692 278 0.00000 0.107570 2.92713 279 0.00000 0.107573 2.92721 280 0.00000 0.107598 2.92789 281 0.00000 0.107601 2.92797 282 0.00000 0.107602 2.92800 283 0.00000 0.107792 2.93316 284 0.00000 0.107845 2.93462 285 0.00000 0.107875 2.93542 286 0.00000 0.108395 2.94959 287 0.00000 0.108406 2.94988 288 0.00000 0.108610 2.95542 289 0.00000 0.108635 2.95611 290 0.00000 0.108668 2.95700 291 0.00000 0.108672 2.95712 292 0.00000 0.108677 2.95725 293 0.00000 0.108683 2.95740 294 0.00000 0.108719 2.95841 295 0.00000 0.108737 2.95890 296 0.00000 0.109211 2.97179 297 0.00000 0.109231 2.97233 298 0.00000 0.159098 4.32927 299 0.00000 0.187184 5.09355 300 0.00000 0.187292 5.09647 301 0.00000 0.187582 5.10435 302 0.00000 0.187592 5.10465 303 0.00000 0.187599 5.10484 304 0.00000 0.187614 5.10522 305 0.00000 0.187614 5.10525 306 0.00000 0.187629 5.10564 307 0.00000 0.187635 5.10582 308 0.00000 0.187647 5.10612 309 0.00000 0.187952 5.11443 310 0.00000 0.188048 5.11705 311 0.00000 0.252820 6.87958 312 0.00000 0.253022 6.88509 313 0.00000 0.253050 6.88584 314 0.00000 0.253058 6.88606 315 0.00000 0.253077 6.88658 316 0.00000 0.253293 6.89246 317 0.00000 0.293512 7.98687 318 0.00000 0.293635 7.99021 319 0.00000 0.293751 7.99338 320 0.00000 0.293878 7.99683 321 0.00000 0.442379 12.03774 322 0.00000 0.442542 12.04217 323 0.00000 0.442596 12.04365 324 0.00000 0.442668 12.04561 325 0.00000 0.442751 12.04788 326 0.00000 0.442757 12.04804 327 0.00000 0.442775 12.04853 328 0.00000 0.442781 12.04867 329 0.00000 0.442864 12.05095 330 0.00000 0.442940 12.05300 331 0.00000 0.442987 12.05429 332 0.00000 0.443144 12.05857 333 0.00000 0.484426 13.18191 334 0.00000 0.484634 13.18756 335 0.00000 0.484719 13.18987 336 0.00000 0.484868 13.19394 337 0.00000 0.484880 13.19426 338 0.00000 0.484881 13.19428 339 0.00000 0.484882 13.19430 340 0.00000 0.484883 13.19434 341 0.00000 0.484895 13.19466 342 0.00000 0.485052 13.19894 343 0.00000 0.485108 13.20045 344 0.00000 0.485339 13.20674 345 0.00000 0.511086 13.90736 346 0.00000 0.511349 13.91452 347 0.00000 0.511406 13.91607 348 0.00000 0.511408 13.91613 349 0.00000 0.511465 13.91766 350 0.00000 0.511722 13.92467 351 0.00000 0.519470 14.13551 352 0.00000 0.519505 14.13645 353 0.00000 0.519773 14.14374 354 0.00000 0.519817 14.14495 355 0.00000 0.550483 14.97941 356 0.00000 0.550546 14.98111 357 0.00000 0.550585 14.98219 358 0.00000 0.550585 14.98219 359 0.00000 0.550626 14.98330 360 0.00000 0.550684 14.98488 361 0.00000 0.567907 15.45352 362 0.00000 0.568088 15.45846 363 0.00000 0.568205 15.46163 364 0.00000 0.568206 15.46168 365 0.00000 0.568320 15.46478 366 0.00000 0.568486 15.46929 367 0.00000 0.580424 15.79414 368 0.00000 0.580469 15.79535 369 0.00000 0.580525 15.79689 370 0.00000 0.580554 15.79766 371 0.00000 0.580658 15.80051 372 0.00000 0.580673 15.80091 373 0.00000 0.580674 15.80095 374 0.00000 0.580689 15.80135 375 0.00000 0.580797 15.80429 376 0.00000 0.580887 15.80674 377 0.00000 0.580902 15.80714 378 0.00000 0.580925 15.80777 379 0.00000 0.681939 18.55652 380 0.00000 0.733718 19.96549 381 0.00000 0.733767 19.96681 382 0.00000 0.738519 20.09613 383 0.00000 0.739047 20.11049 384 0.00000 0.739062 20.11090 What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -9.70793264 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.69163084 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 5.01630180 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 5.14598989 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Calculating total energy contributions from superposition of free atom densities. Total energy components: | Sum of eigenvalues : -1457.28871665 Ha -39654.84359633 eV | XC energy correction : -325.02131363 Ha -8844.27993592 eV | XC potential correction : 427.90485738 Ha 11643.88360353 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : 0.00000000 Ha 0.00000000 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2419.75668364 Ha -65844.92951485 eV | Total energy, T -> 0 : -2419.75668364 Ha -65844.92951485 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2419.75668364 Ha -65844.92951485 eV Derived energy quantities: | Kinetic energy : 2406.21928571 Ha 65476.55817490 eV | Electrostatic energy : -4500.95465572 Ha -122477.20775384 eV | Energy correction for multipole | error in Hartree potential : 0.00000000 Ha 0.00000000 eV | Sum of eigenvalues per atom : -619.60693119 eV | Total energy (T->0) per atom : -1028.82702367 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.82702367 eV Initialize hartree_potential_storage Max. number of atoms included in rho_multipole: 64 End scf initialization - timings : max(cpu_time) wall_clock(cpu1) | Time for scf. initialization : 10.316 s 10.912 s | Boundary condition initialization : 0.466 s 0.479 s | Integration : 4.880 s 4.890 s | Solution of K.-S. eqns. : 0.344 s 0.393 s | Grid partitioning : 0.317 s 0.556 s | Preloading free-atom quantities on grid : 0.004 s 0.004 s | Free-atom superposition energy : 0.290 s 0.293 s | Total energy evaluation : 0.002 s 0.009 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.536 MB (on task 0) | Maximum: 36.536 MB (on task 0) | Average: 36.536 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 1 Date : 20200128, Time : 143023.278 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.918 s, elapsed 91.329 s Integration grid: deviation in total charge ( - N_e) = 3.410605E-13 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 383.9963540901 | Charge integration error : -0.0036459099 | Normalization factor for density and gradient : 1.0000094946 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.142960E-11 | Sum of charges compensated after spline to logarithmic grids = 0.444995E-04 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.142964E-11 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 50.862 s, elapsed 59.960 s | RMS charge density error from multipole expansion : 0.678552E-02 | Average real-space part of the electrostatic potential : 0.05973495 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.224 s, elapsed 85.490 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.024 s Finished solving standard eigenproblem | Time : 0.110 s Finished back-transformation of eigenvectors | Time : 0.010 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -7.32540138 eV Writing Kohn-Sham eigenvalues. K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) State Occupation Eigenvalue [Ha] Eigenvalue [eV] 1 2.00000 -10.039395 -273.18584 2 2.00000 -10.039378 -273.18539 3 2.00000 -10.039145 -273.17904 4 2.00000 -10.039088 -273.17749 5 2.00000 -10.039087 -273.17747 6 2.00000 -10.039082 -273.17733 7 2.00000 -10.039080 -273.17728 8 2.00000 -10.039079 -273.17724 9 2.00000 -10.039067 -273.17690 10 2.00000 -10.039045 -273.17630 11 2.00000 -10.039044 -273.17629 12 2.00000 -10.039040 -273.17619 13 2.00000 -10.039039 -273.17616 14 2.00000 -10.039039 -273.17615 15 2.00000 -10.039039 -273.17615 16 2.00000 -10.039038 -273.17612 17 2.00000 -10.039038 -273.17612 18 2.00000 -10.039038 -273.17612 19 2.00000 -10.039037 -273.17609 20 2.00000 -10.039033 -273.17599 21 2.00000 -10.039033 -273.17597 22 2.00000 -10.038999 -273.17507 23 2.00000 -10.038998 -273.17502 24 2.00000 -10.038991 -273.17484 25 2.00000 -10.038931 -273.17322 26 2.00000 -10.038930 -273.17319 27 2.00000 -10.038925 -273.17306 28 2.00000 -10.038923 -273.17299 29 2.00000 -10.038922 -273.17296 30 2.00000 -10.038921 -273.17293 31 2.00000 -10.038921 -273.17293 32 2.00000 -10.038921 -273.17293 33 2.00000 -10.038921 -273.17293 34 2.00000 -10.038921 -273.17293 35 2.00000 -10.038921 -273.17293 36 2.00000 -10.038921 -273.17293 37 2.00000 -10.038920 -273.17290 38 2.00000 -10.038919 -273.17287 39 2.00000 -10.038916 -273.17281 40 2.00000 -10.038910 -273.17265 41 2.00000 -10.038851 -273.17103 42 2.00000 -10.038844 -273.17085 43 2.00000 -10.038844 -273.17084 44 2.00000 -10.038809 -273.16989 45 2.00000 -10.038809 -273.16988 46 2.00000 -10.038805 -273.16978 47 2.00000 -10.038804 -273.16975 48 2.00000 -10.038804 -273.16974 49 2.00000 -10.038803 -273.16974 50 2.00000 -10.038803 -273.16972 51 2.00000 -10.038802 -273.16971 52 2.00000 -10.038802 -273.16971 53 2.00000 -10.038801 -273.16968 54 2.00000 -10.038797 -273.16957 55 2.00000 -10.038797 -273.16957 56 2.00000 -10.038775 -273.16897 57 2.00000 -10.038763 -273.16863 58 2.00000 -10.038761 -273.16859 59 2.00000 -10.038759 -273.16854 60 2.00000 -10.038754 -273.16840 61 2.00000 -10.038753 -273.16838 62 2.00000 -10.038696 -273.16683 63 2.00000 -10.038469 -273.16064 64 2.00000 -10.038456 -273.16028 65 2.00000 -1.113978 -30.31289 66 2.00000 -1.032393 -28.09283 67 2.00000 -1.032202 -28.08765 68 2.00000 -1.032176 -28.08693 69 2.00000 -1.032176 -28.08693 70 2.00000 -1.032150 -28.08623 71 2.00000 -1.031966 -28.08122 72 2.00000 -0.954431 -25.97139 73 2.00000 -0.954128 -25.96315 74 2.00000 -0.954020 -25.96021 75 2.00000 -0.953992 -25.95945 76 2.00000 -0.953991 -25.95940 77 2.00000 -0.953991 -25.95940 78 2.00000 -0.953984 -25.95922 79 2.00000 -0.953984 -25.95922 80 2.00000 -0.953982 -25.95917 81 2.00000 -0.953955 -25.95843 82 2.00000 -0.953850 -25.95557 83 2.00000 -0.953552 -25.94747 84 2.00000 -0.908159 -24.71225 85 2.00000 -0.908114 -24.71103 86 2.00000 -0.907979 -24.70738 87 2.00000 -0.907933 -24.70610 88 2.00000 -0.821506 -22.35433 89 2.00000 -0.821405 -22.35157 90 2.00000 -0.821394 -22.35128 91 2.00000 -0.821297 -22.34862 92 2.00000 -0.802458 -21.83599 93 2.00000 -0.802378 -21.83381 94 2.00000 -0.802264 -21.83073 95 2.00000 -0.802264 -21.83072 96 2.00000 -0.802156 -21.82777 97 2.00000 -0.802073 -21.82551 98 2.00000 -0.775620 -21.10571 99 2.00000 -0.775573 -21.10441 100 2.00000 -0.775294 -21.09683 101 2.00000 -0.775274 -21.09627 102 2.00000 -0.775272 -21.09622 103 2.00000 -0.775267 -21.09609 104 2.00000 -0.775267 -21.09609 105 2.00000 -0.775263 -21.09597 106 2.00000 -0.775261 -21.09592 107 2.00000 -0.775240 -21.09536 108 2.00000 -0.774967 -21.08792 109 2.00000 -0.774907 -21.08630 110 2.00000 -0.658274 -17.91255 111 2.00000 -0.658138 -17.90884 112 2.00000 -0.657963 -17.90408 113 2.00000 -0.657920 -17.90292 114 2.00000 -0.657912 -17.90271 115 2.00000 -0.657902 -17.90241 116 2.00000 -0.657899 -17.90234 117 2.00000 -0.657889 -17.90207 118 2.00000 -0.657881 -17.90184 119 2.00000 -0.657840 -17.90075 120 2.00000 -0.657669 -17.89609 121 2.00000 -0.657546 -17.89275 122 2.00000 -0.641291 -17.45043 123 2.00000 -0.641158 -17.44680 124 2.00000 -0.641072 -17.44446 125 2.00000 -0.641070 -17.44441 126 2.00000 -0.641043 -17.44366 127 2.00000 -0.641029 -17.44329 128 2.00000 -0.641029 -17.44329 129 2.00000 -0.641016 -17.44294 130 2.00000 -0.640989 -17.44219 131 2.00000 -0.640987 -17.44215 132 2.00000 -0.640899 -17.43976 133 2.00000 -0.640764 -17.43609 134 2.00000 -0.616485 -16.77541 135 2.00000 -0.616424 -16.77374 136 2.00000 -0.616340 -16.77146 137 2.00000 -0.616246 -16.76889 138 2.00000 -0.616234 -16.76858 139 2.00000 -0.616218 -16.76814 140 2.00000 -0.616217 -16.76812 141 2.00000 -0.616201 -16.76769 142 2.00000 -0.616189 -16.76736 143 2.00000 -0.616096 -16.76481 144 2.00000 -0.616005 -16.76234 145 2.00000 -0.615950 -16.76085 146 2.00000 -0.573910 -15.61688 147 2.00000 -0.573787 -15.61355 148 2.00000 -0.573776 -15.61324 149 2.00000 -0.573774 -15.61317 150 2.00000 -0.573765 -15.61294 151 2.00000 -0.573643 -15.60963 152 2.00000 -0.511120 -13.90828 153 2.00000 -0.510921 -13.90288 154 2.00000 -0.510841 -13.90070 155 2.00000 -0.510841 -13.90069 156 2.00000 -0.510758 -13.89845 157 2.00000 -0.510583 -13.89368 158 2.00000 -0.496792 -13.51840 159 2.00000 -0.496464 -13.50946 160 2.00000 -0.496371 -13.50694 161 2.00000 -0.496347 -13.50629 162 2.00000 -0.496347 -13.50628 163 2.00000 -0.496346 -13.50627 164 2.00000 -0.496346 -13.50626 165 2.00000 -0.496345 -13.50624 166 2.00000 -0.496342 -13.50615 167 2.00000 -0.496321 -13.50558 168 2.00000 -0.496230 -13.50310 169 2.00000 -0.495897 -13.49404 170 2.00000 -0.459267 -12.49728 171 2.00000 -0.458961 -12.48895 172 2.00000 -0.458836 -12.48557 173 2.00000 -0.458787 -12.48423 174 2.00000 -0.458770 -12.48378 175 2.00000 -0.458768 -12.48373 176 2.00000 -0.458768 -12.48372 177 2.00000 -0.458767 -12.48367 178 2.00000 -0.458750 -12.48323 179 2.00000 -0.458702 -12.48193 180 2.00000 -0.458574 -12.47845 181 2.00000 -0.458302 -12.47102 182 2.00000 -0.452358 -12.30928 183 2.00000 -0.452133 -12.30316 184 2.00000 -0.452081 -12.30175 185 2.00000 -0.452055 -12.30104 186 2.00000 -0.452033 -12.30044 187 2.00000 -0.452006 -12.29971 188 2.00000 -0.451945 -12.29804 189 2.00000 -0.451670 -12.29056 190 2.00000 -0.354193 -9.63809 191 2.00000 -0.354004 -9.63293 192 2.00000 -0.353812 -9.62772 193 0.00000 -0.166031 -4.51794 194 0.00000 -0.165938 -4.51539 195 0.00000 -0.165776 -4.51100 196 0.00000 -0.165776 -4.51099 197 0.00000 -0.165623 -4.50684 198 0.00000 -0.165534 -4.50441 199 0.00000 -0.141587 -3.85277 200 0.00000 -0.141516 -3.85083 201 0.00000 -0.141397 -3.84762 202 0.00000 -0.141397 -3.84761 203 0.00000 -0.141290 -3.84468 204 0.00000 -0.141221 -3.84281 205 0.00000 -0.134385 -3.65679 206 0.00000 -0.134226 -3.65247 207 0.00000 -0.134069 -3.64821 208 0.00000 -0.034155 -0.92940 209 0.00000 -0.034029 -0.92598 210 0.00000 -0.033714 -0.91741 211 0.00000 -0.033714 -0.91739 212 0.00000 -0.033658 -0.91589 213 0.00000 -0.033651 -0.91570 214 0.00000 -0.033648 -0.91560 215 0.00000 -0.033641 -0.91541 216 0.00000 -0.033588 -0.91397 217 0.00000 -0.033585 -0.91391 218 0.00000 -0.033313 -0.90648 219 0.00000 -0.033207 -0.90362 220 0.00000 -0.025784 -0.70163 221 0.00000 -0.025709 -0.69957 222 0.00000 -0.025458 -0.69274 223 0.00000 -0.025450 -0.69252 224 0.00000 -0.025410 -0.69145 225 0.00000 -0.025403 -0.69124 226 0.00000 -0.025137 -0.68400 227 0.00000 -0.025052 -0.68170 228 0.00000 -0.005472 -0.14890 229 0.00000 -0.005461 -0.14861 230 0.00000 -0.005422 -0.14753 231 0.00000 -0.005405 -0.14708 232 0.00000 0.022930 0.62397 233 0.00000 0.023215 0.63171 234 0.00000 0.023443 0.63792 235 0.00000 0.023461 0.63839 236 0.00000 0.023509 0.63972 237 0.00000 0.023511 0.63976 238 0.00000 0.023513 0.63983 239 0.00000 0.023515 0.63987 240 0.00000 0.023562 0.64116 241 0.00000 0.023580 0.64165 242 0.00000 0.023806 0.64780 243 0.00000 0.024088 0.65547 244 0.00000 0.070224 1.91089 245 0.00000 0.070433 1.91659 246 0.00000 0.070535 1.91934 247 0.00000 0.070693 1.92365 248 0.00000 0.070727 1.92458 249 0.00000 0.070749 1.92517 250 0.00000 0.070751 1.92523 251 0.00000 0.070774 1.92585 252 0.00000 0.070809 1.92680 253 0.00000 0.070945 1.93053 254 0.00000 0.071019 1.93253 255 0.00000 0.071177 1.93682 256 0.00000 0.075161 2.04525 257 0.00000 0.075433 2.05263 258 0.00000 0.075618 2.05766 259 0.00000 0.075622 2.05779 260 0.00000 0.075624 2.05783 261 0.00000 0.075625 2.05785 262 0.00000 0.075625 2.05786 263 0.00000 0.075626 2.05788 264 0.00000 0.075633 2.05809 265 0.00000 0.075640 2.05826 266 0.00000 0.075830 2.06343 267 0.00000 0.076165 2.07255 268 0.00000 0.087620 2.38426 269 0.00000 0.087691 2.38620 270 0.00000 0.087787 2.38882 271 0.00000 0.087788 2.38884 272 0.00000 0.087898 2.39183 273 0.00000 0.087973 2.39387 274 0.00000 0.109751 2.98648 275 0.00000 0.109787 2.98746 276 0.00000 0.109920 2.99107 277 0.00000 0.110193 2.99851 278 0.00000 0.110201 2.99871 279 0.00000 0.110203 2.99879 280 0.00000 0.110228 2.99946 281 0.00000 0.110231 2.99955 282 0.00000 0.110232 2.99957 283 0.00000 0.110428 3.00490 284 0.00000 0.110483 3.00638 285 0.00000 0.110508 3.00707 286 0.00000 0.111097 3.02311 287 0.00000 0.111108 3.02340 288 0.00000 0.111323 3.02924 289 0.00000 0.111346 3.02988 290 0.00000 0.111379 3.03079 291 0.00000 0.111383 3.03088 292 0.00000 0.111387 3.03098 293 0.00000 0.111392 3.03114 294 0.00000 0.111429 3.03213 295 0.00000 0.111446 3.03259 296 0.00000 0.111918 3.04544 297 0.00000 0.111936 3.04594 298 0.00000 0.162156 4.41249 299 0.00000 0.190027 5.17089 300 0.00000 0.190138 5.17391 301 0.00000 0.190428 5.18181 302 0.00000 0.190439 5.18212 303 0.00000 0.190447 5.18232 304 0.00000 0.190460 5.18268 305 0.00000 0.190460 5.18269 306 0.00000 0.190474 5.18305 307 0.00000 0.190481 5.18324 308 0.00000 0.190492 5.18355 309 0.00000 0.190798 5.19188 310 0.00000 0.190898 5.19461 311 0.00000 0.256170 6.97075 312 0.00000 0.256375 6.97632 313 0.00000 0.256402 6.97704 314 0.00000 0.256410 6.97726 315 0.00000 0.256428 6.97776 316 0.00000 0.256646 6.98369 317 0.00000 0.296859 8.07794 318 0.00000 0.296982 8.08129 319 0.00000 0.297099 8.08447 320 0.00000 0.297226 8.08793 321 0.00000 0.444065 12.08363 322 0.00000 0.444230 12.08811 323 0.00000 0.444281 12.08949 324 0.00000 0.444351 12.09141 325 0.00000 0.444437 12.09376 326 0.00000 0.444443 12.09390 327 0.00000 0.444461 12.09439 328 0.00000 0.444465 12.09452 329 0.00000 0.444552 12.09688 330 0.00000 0.444626 12.09889 331 0.00000 0.444670 12.10008 332 0.00000 0.444829 12.10441 333 0.00000 0.486835 13.24746 334 0.00000 0.487046 13.25319 335 0.00000 0.487125 13.25535 336 0.00000 0.487277 13.25948 337 0.00000 0.487289 13.25980 338 0.00000 0.487290 13.25983 339 0.00000 0.487291 13.25985 340 0.00000 0.487291 13.25987 341 0.00000 0.487304 13.26021 342 0.00000 0.487464 13.26456 343 0.00000 0.487513 13.26589 344 0.00000 0.487747 13.27227 345 0.00000 0.512909 13.95695 346 0.00000 0.513172 13.96412 347 0.00000 0.513230 13.96569 348 0.00000 0.513232 13.96575 349 0.00000 0.513289 13.96731 350 0.00000 0.513548 13.97435 351 0.00000 0.521378 14.18741 352 0.00000 0.521413 14.18837 353 0.00000 0.521680 14.19563 354 0.00000 0.521725 14.19685 355 0.00000 0.552080 15.02286 356 0.00000 0.552143 15.02458 357 0.00000 0.552183 15.02566 358 0.00000 0.552183 15.02567 359 0.00000 0.552224 15.02678 360 0.00000 0.552283 15.02840 361 0.00000 0.570551 15.52548 362 0.00000 0.570736 15.53051 363 0.00000 0.570852 15.53368 364 0.00000 0.570854 15.53372 365 0.00000 0.570966 15.53676 366 0.00000 0.571131 15.54127 367 0.00000 0.581365 15.81974 368 0.00000 0.581409 15.82095 369 0.00000 0.581466 15.82249 370 0.00000 0.581495 15.82328 371 0.00000 0.581598 15.82607 372 0.00000 0.581613 15.82648 373 0.00000 0.581613 15.82650 374 0.00000 0.581628 15.82690 375 0.00000 0.581735 15.82981 376 0.00000 0.581831 15.83243 377 0.00000 0.581842 15.83272 378 0.00000 0.581863 15.83330 379 0.00000 0.682500 18.57176 380 0.00000 0.734834 19.99586 381 0.00000 0.734872 19.99688 382 0.00000 0.740958 20.16248 383 0.00000 0.741493 20.17705 384 0.00000 0.741506 20.17740 What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -9.62772176 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.65701350 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.97070827 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 5.10978415 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Total energy components: | Sum of eigenvalues : -1455.98765314 Ha -39619.43985686 eV | XC energy correction : -325.15519268 Ha -8847.92297027 eV | XC potential correction : 428.08118109 Ha 11648.68161579 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -1.25170866 Ha -34.06072567 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2419.66488413 Ha -65842.43152315 eV | Total energy, T -> 0 : -2419.66488413 Ha -65842.43152315 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2419.66488413 Ha -65842.43152315 eV Derived energy quantities: | Kinetic energy : 2406.50272980 Ha 65484.27108083 eV | Electrostatic energy : -4501.01242124 Ha -122478.77963370 eV | Energy correction for multipole | error in Hartree potential : 0.03996402 Ha 1.08747637 eV | Sum of eigenvalues per atom : -619.05374776 eV | Total energy (T->0) per atom : -1028.78799255 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.78799255 eV Self-consistency convergence accuracy: | Change of charge density : 0.1135E+01 | Change of sum of eigenvalues : 0.3540E+02 eV | Change of total energy : 0.2498E+01 eV End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 8.154 s 8.221 s | Charge density update : 2.962 s 2.998 s | Density mixing & preconditioning : 0.379 s 0.384 s | Hartree multipole update : 0.010 s 0.016 s | Hartree multipole summation : 1.892 s 1.904 s | Integration : 2.751 s 2.753 s | Solution of K.-S. eqns. : 0.159 s 0.160 s | Total energy evaluation : 0.000 s 0.000 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.536 MB (on task 0) | Maximum: 36.536 MB (on task 0) | Average: 36.536 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 2 Date : 20200128, Time : 143031.505 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.607 s, elapsed 84.115 s Integration grid: deviation in total charge ( - N_e) = 1.705303E-13 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 383.9339736643 | Charge integration error : -0.0660263357 | Normalization factor for density and gradient : 1.0001719732 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.440368E-12 | Sum of charges compensated after spline to logarithmic grids = 0.835981E-03 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.441078E-12 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 52.746 s, elapsed 54.999 s | RMS charge density error from multipole expansion : 0.127502E+00 | Average real-space part of the electrostatic potential : 1.11751638 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.210 s, elapsed 86.864 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.024 s Finished solving standard eigenproblem | Time : 0.109 s Finished back-transformation of eigenvectors | Time : 0.010 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -5.92795978 eV What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.19239102 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.03075469 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.16163634 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.45815511 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Checking to see if s.c.f. parameters should be adjusted. The system likely has a gap. Increased the default Pulay mixing parameter (charge_mix_param). Value: 0.200000 . Kept the default occupation width. Value: 0.010000 eV. Total energy components: | Sum of eigenvalues : -1432.95678158 Ha -38992.73795541 eV | XC energy correction : -327.96598725 Ha -8924.40858203 eV | XC potential correction : 431.78404117 Ha 11749.44156526 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -24.44997912 Ha -665.31778273 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2418.94021750 Ha -65822.71234104 eV | Total energy, T -> 0 : -2418.94021750 Ha -65822.71234104 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2418.94021750 Ha -65822.71234104 eV Derived energy quantities: | Kinetic energy : 2409.63057101 Ha 65569.38397062 eV | Electrostatic energy : -4500.60480126 Ha -122467.68772963 eV | Energy correction for multipole | error in Hartree potential : 0.73824206 Ha 20.08858859 eV | Sum of eigenvalues per atom : -609.26153055 eV | Total energy (T->0) per atom : -1028.47988033 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.47988033 eV Self-consistency convergence accuracy: | Change of charge density : 0.1075E+01 | Change of sum of eigenvalues : 0.6267E+03 eV | Change of total energy : 0.1972E+02 eV End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 7.807 s 7.822 s | Charge density update : 2.724 s 2.722 s | Density mixing & preconditioning : 0.391 s 0.407 s | Hartree multipole update : 0.005 s 0.004 s | Hartree multipole summation : 1.735 s 1.736 s | Integration : 2.793 s 2.792 s | Solution of K.-S. eqns. : 0.158 s 0.158 s | Total energy evaluation : 0.000 s 0.001 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.536 MB (on task 0) | Maximum: 36.536 MB (on task 0) | Average: 36.536 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 3 Date : 20200128, Time : 143039.328 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.504 s, elapsed 88.479 s Integration grid: deviation in total charge ( - N_e) = 3.410605E-13 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 383.9852187317 | Charge integration error : -0.0147812683 | Normalization factor for density and gradient : 1.0000384944 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.954888E-12 | Sum of charges compensated after spline to logarithmic grids = 0.866724E-03 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.954487E-12 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 52.806 s, elapsed 54.981 s | RMS charge density error from multipole expansion : 0.132239E+00 | Average real-space part of the electrostatic potential : 1.09937655 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.167 s, elapsed 82.543 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.024 s Finished solving standard eigenproblem | Time : 0.108 s Finished back-transformation of eigenvectors | Time : 0.010 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -5.99951682 eV What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.23686661 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.04791791 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.18894870 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.47834862 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Total energy components: | Sum of eigenvalues : -1434.47856894 Ha -39034.14789657 eV | XC energy correction : -327.64884197 Ha -8915.77861985 eV | XC potential correction : 431.36353576 Ha 11737.99903090 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -22.81681138 Ha -620.87702748 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2418.93219726 Ha -65822.49409914 eV | Total energy, T -> 0 : -2418.93219726 Ha -65822.49409914 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2418.93219726 Ha -65822.49409914 eV Derived energy quantities: | Kinetic energy : 2405.12110641 Ha 65446.67519562 eV | Electrostatic energy : -4496.40446170 Ha -122353.39067491 eV | Energy correction for multipole | error in Hartree potential : 0.76751801 Ha 20.88522760 eV | Sum of eigenvalues per atom : -609.90856088 eV | Total energy (T->0) per atom : -1028.47647030 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.47647030 eV Self-consistency convergence accuracy: | Change of charge density : 0.1097E+00 | Change of sum of eigenvalues : -0.4141E+02 eV | Change of total energy : 0.2182E+00 eV End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 7.806 s 7.806 s | Charge density update : 2.861 s 2.861 s | Density mixing & preconditioning : 0.390 s 0.390 s | Hartree multipole update : 0.004 s 0.004 s | Hartree multipole summation : 1.734 s 1.734 s | Integration : 2.658 s 2.658 s | Solution of K.-S. eqns. : 0.158 s 0.158 s | Total energy evaluation : 0.000 s 0.000 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.536 MB (on task 0) | Maximum: 36.536 MB (on task 0) | Average: 36.536 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 4 Date : 20200128, Time : 143047.135 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.411 s, elapsed 83.911 s Integration grid: deviation in total charge ( - N_e) = 2.842171E-13 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 383.9916223959 | Charge integration error : -0.0083776041 | Normalization factor for density and gradient : 1.0000218172 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.909734E-12 | Sum of charges compensated after spline to logarithmic grids = 0.890931E-03 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.909298E-12 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 52.914 s, elapsed 55.083 s | RMS charge density error from multipole expansion : 0.136047E+00 | Average real-space part of the electrostatic potential : 1.10574867 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.162 s, elapsed 82.464 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.023 s Finished solving standard eigenproblem | Time : 0.109 s Finished back-transformation of eigenvectors | Time : 0.010 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -6.01210918 eV What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.23689608 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.04656649 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.19032958 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.47854400 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Total energy components: | Sum of eigenvalues : -1434.84294981 Ha -39044.06320433 eV | XC energy correction : -327.55584374 Ha -8913.24800924 eV | XC potential correction : 431.23986735 Ha 11734.63384216 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -22.41953902 Ha -610.06669662 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2418.92997595 Ha -65822.43365417 eV | Total energy, T -> 0 : -2418.92997595 Ha -65822.43365417 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2418.92997595 Ha -65822.43365417 eV Derived energy quantities: | Kinetic energy : 2403.20411248 Ha 65394.51113680 eV | Electrostatic energy : -4494.57824469 Ha -122303.69678173 eV | Energy correction for multipole | error in Hartree potential : 0.79030706 Ha 21.50534942 eV | Sum of eigenvalues per atom : -610.06348757 eV | Total energy (T->0) per atom : -1028.47552585 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.47552585 eV Self-consistency convergence accuracy: | Change of charge density : 0.4160E-01 | Change of sum of eigenvalues : -0.9915E+01 eV | Change of total energy : 0.6044E-01 eV End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 7.664 s 7.664 s | Charge density update : 2.718 s 2.717 s | Density mixing & preconditioning : 0.391 s 0.391 s | Hartree multipole update : 0.004 s 0.004 s | Hartree multipole summation : 1.737 s 1.737 s | Integration : 2.656 s 2.656 s | Solution of K.-S. eqns. : 0.158 s 0.158 s | Total energy evaluation : 0.000 s 0.000 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.537 MB (on task 0) | Maximum: 36.537 MB (on task 0) | Average: 36.537 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 5 Date : 20200128, Time : 143054.799 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.486 s, elapsed 83.746 s Integration grid: deviation in total charge ( - N_e) = 2.273737E-13 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 383.9948500314 | Charge integration error : -0.0051499686 | Normalization factor for density and gradient : 1.0000134116 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.100289E-11 | Sum of charges compensated after spline to logarithmic grids = 0.897716E-03 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.100348E-11 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 52.796 s, elapsed 54.921 s | RMS charge density error from multipole expansion : 0.137403E+00 | Average real-space part of the electrostatic potential : 1.11039281 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.136 s, elapsed 82.522 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.024 s Finished solving standard eigenproblem | Time : 0.110 s Finished back-transformation of eigenvectors | Time : 0.011 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -6.01184708 eV What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.23268252 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.04429092 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.18839160 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.47674816 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Total energy components: | Sum of eigenvalues : -1434.86508573 Ha -39044.66555342 eV | XC energy correction : -327.55526582 Ha -8913.23228315 eV | XC potential correction : 431.23898070 Ha 11734.60971532 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -22.39660460 Ha -609.44261924 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2418.92948617 Ha -65822.42032661 eV | Total energy, T -> 0 : -2418.92948617 Ha -65822.42032661 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2418.92948617 Ha -65822.42032661 eV Derived energy quantities: | Kinetic energy : 2403.01379484 Ha 65389.33233019 eV | Electrostatic energy : -4494.38801519 Ha -122298.52037365 eV | Energy correction for multipole | error in Hartree potential : 0.79842845 Ha 21.72634365 eV | Sum of eigenvalues per atom : -610.07289927 eV | Total energy (T->0) per atom : -1028.47531760 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.47531760 eV Self-consistency convergence accuracy: | Change of charge density : 0.1399E-01 | Change of sum of eigenvalues : -0.6023E+00 eV | Change of total energy : 0.1333E-01 eV End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 7.655 s 7.655 s | Charge density update : 2.712 s 2.713 s | Density mixing & preconditioning : 0.389 s 0.388 s | Hartree multipole update : 0.004 s 0.004 s | Hartree multipole summation : 1.732 s 1.732 s | Integration : 2.658 s 2.658 s | Solution of K.-S. eqns. : 0.160 s 0.159 s | Total energy evaluation : 0.000 s 0.000 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.537 MB (on task 0) | Maximum: 36.537 MB (on task 0) | Average: 36.537 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 6 Date : 20200128, Time : 143102.455 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.382 s, elapsed 83.814 s Integration grid: deviation in total charge ( - N_e) = 0.000000E+00 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 383.9980106828 | Charge integration error : -0.0019893172 | Normalization factor for density and gradient : 1.0000051805 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.124483E-11 | Sum of charges compensated after spline to logarithmic grids = 0.900212E-03 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.124534E-11 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 52.906 s, elapsed 55.738 s | RMS charge density error from multipole expansion : 0.137900E+00 | Average real-space part of the electrostatic potential : 1.11187838 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.254 s, elapsed 82.573 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.024 s Finished solving standard eigenproblem | Time : 0.109 s Finished back-transformation of eigenvectors | Time : 0.010 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -6.01202653 eV What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.23151820 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.04363032 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.18788788 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.47617340 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Total energy components: | Sum of eigenvalues : -1434.88450272 Ha -39045.19391653 eV | XC energy correction : -327.55313967 Ha -8913.17442772 eV | XC potential correction : 431.23612115 Ha 11734.53190304 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -22.37624604 Ha -608.88863463 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2418.92927800 Ha -65822.41466198 eV | Total energy, T -> 0 : -2418.92927800 Ha -65822.41466198 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2418.92927800 Ha -65822.41466198 eV Derived energy quantities: | Kinetic energy : 2402.92191723 Ha 65386.83221311 eV | Electrostatic energy : -4494.29805556 Ha -122296.07244736 eV | Energy correction for multipole | error in Hartree potential : 0.80142984 Ha 21.80801556 eV | Sum of eigenvalues per atom : -610.08115495 eV | Total energy (T->0) per atom : -1028.47522909 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.47522909 eV Self-consistency convergence accuracy: | Change of charge density : 0.5434E-02 | Change of sum of eigenvalues : -0.5284E+00 eV | Change of total energy : 0.5665E-02 eV End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 7.729 s 7.729 s | Charge density update : 2.715 s 2.715 s | Density mixing & preconditioning : 0.433 s 0.433 s | Hartree multipole update : 0.004 s 0.004 s | Hartree multipole summation : 1.758 s 1.758 s | Integration : 2.660 s 2.659 s | Solution of K.-S. eqns. : 0.159 s 0.159 s | Total energy evaluation : 0.000 s 0.000 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.537 MB (on task 0) | Maximum: 36.537 MB (on task 0) | Average: 36.537 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 7 Date : 20200128, Time : 143110.184 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.613 s, elapsed 84.387 s Integration grid: deviation in total charge ( - N_e) = 3.979039E-13 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 383.9994241139 | Charge integration error : -0.0005758861 | Normalization factor for density and gradient : 1.0000014997 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.125519E-11 | Sum of charges compensated after spline to logarithmic grids = 0.901108E-03 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.125642E-11 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 52.794 s, elapsed 55.008 s | RMS charge density error from multipole expansion : 0.138069E+00 | Average real-space part of the electrostatic potential : 1.11269599 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.129 s, elapsed 82.813 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.024 s Finished solving standard eigenproblem | Time : 0.109 s Finished back-transformation of eigenvectors | Time : 0.010 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -6.01151203 eV What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.23060473 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.04319182 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.18741290 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.47575611 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Total energy components: | Sum of eigenvalues : -1434.87989028 Ha -39045.06840576 eV | XC energy correction : -327.55426211 Ha -8913.20497080 eV | XC potential correction : 431.23758905 Ha 11734.57184644 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -22.38117428 Ha -609.02273896 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2418.92924835 Ha -65822.41385520 eV | Total energy, T -> 0 : -2418.92924835 Ha -65822.41385520 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2418.92924835 Ha -65822.41385520 eV Derived energy quantities: | Kinetic energy : 2402.90552449 Ha 65386.38614416 eV | Electrostatic energy : -4494.28051074 Ha -122295.59502857 eV | Energy correction for multipole | error in Hartree potential : 0.80244590 Ha 21.83566383 eV | Sum of eigenvalues per atom : -610.07919384 eV | Total energy (T->0) per atom : -1028.47521649 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.47521649 eV Self-consistency convergence accuracy: | Change of charge density : 0.2041E-02 | Change of sum of eigenvalues : 0.1255E+00 eV | Change of total energy : 0.8068E-03 eV End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 7.728 s 7.728 s | Charge density update : 2.732 s 2.731 s | Density mixing & preconditioning : 0.433 s 0.433 s | Hartree multipole update : 0.004 s 0.004 s | Hartree multipole summation : 1.735 s 1.735 s | Integration : 2.667 s 2.666 s | Solution of K.-S. eqns. : 0.157 s 0.158 s | Total energy evaluation : 0.000 s 0.000 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.537 MB (on task 0) | Maximum: 36.537 MB (on task 0) | Average: 36.537 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 8 Date : 20200128, Time : 143117.913 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.337 s, elapsed 83.873 s Integration grid: deviation in total charge ( - N_e) = 1.705303E-13 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 383.9996667398 | Charge integration error : -0.0003332602 | Normalization factor for density and gradient : 1.0000008679 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.101495E-11 | Sum of charges compensated after spline to logarithmic grids = 0.901501E-03 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.101520E-11 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 52.813 s, elapsed 54.965 s | RMS charge density error from multipole expansion : 0.138143E+00 | Average real-space part of the electrostatic potential : 1.11284107 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.122 s, elapsed 82.497 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.023 s Finished solving standard eigenproblem | Time : 0.109 s Finished back-transformation of eigenvectors | Time : 0.010 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -6.01182516 eV What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.23057764 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.04316395 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.18741369 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.47573805 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Total energy components: | Sum of eigenvalues : -1434.88806251 Ha -39045.29078330 eV | XC energy correction : -327.55301957 Ha -8913.17115958 eV | XC potential correction : 431.23593661 Ha 11734.52688140 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -22.37254607 Ha -608.78795338 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2418.92920226 Ha -65822.41260098 eV | Total energy, T -> 0 : -2418.92920226 Ha -65822.41260098 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2418.92920226 Ha -65822.41260098 eV Derived energy quantities: | Kinetic energy : 2402.87983718 Ha 65385.68715689 eV | Electrostatic energy : -4494.25601988 Ha -122294.92859829 eV | Energy correction for multipole | error in Hartree potential : 0.80291212 Ha 21.84835035 eV | Sum of eigenvalues per atom : -610.08266849 eV | Total energy (T->0) per atom : -1028.47519689 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.47519689 eV Self-consistency convergence accuracy: | Change of charge density : 0.9660E-03 | Change of sum of eigenvalues : -0.2224E+00 eV | Change of total energy : 0.1254E-02 eV End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 7.698 s 7.699 s | Charge density update : 2.716 s 2.717 s | Density mixing & preconditioning : 0.429 s 0.429 s | Hartree multipole update : 0.004 s 0.003 s | Hartree multipole summation : 1.734 s 1.734 s | Integration : 2.657 s 2.657 s | Solution of K.-S. eqns. : 0.157 s 0.157 s | Total energy evaluation : 0.000 s 0.000 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.537 MB (on task 0) | Maximum: 36.537 MB (on task 0) | Average: 36.537 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 9 Date : 20200128, Time : 143125.612 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.350 s, elapsed 83.750 s Integration grid: deviation in total charge ( - N_e) = 1.705303E-13 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 383.9998874589 | Charge integration error : -0.0001125411 | Normalization factor for density and gradient : 1.0000002931 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.104895E-11 | Sum of charges compensated after spline to logarithmic grids = 0.901663E-03 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.104874E-11 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 52.800 s, elapsed 54.953 s | RMS charge density error from multipole expansion : 0.138172E+00 | Average real-space part of the electrostatic potential : 1.11296340 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.117 s, elapsed 82.501 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.024 s Finished solving standard eigenproblem | Time : 0.108 s Finished back-transformation of eigenvectors | Time : 0.011 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -6.01181655 eV What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.23045938 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.04310679 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.18735259 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.47568021 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Total energy components: | Sum of eigenvalues : -1434.88875031 Ha -39045.30949948 eV | XC energy correction : -327.55294993 Ha -8913.16926472 eV | XC potential correction : 431.23584103 Ha 11734.52428036 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -22.37182307 Ha -608.76827963 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2418.92919302 Ha -65822.41234960 eV | Total energy, T -> 0 : -2418.92919302 Ha -65822.41234960 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2418.92919302 Ha -65822.41234960 eV Derived energy quantities: | Kinetic energy : 2402.87348854 Ha 65385.51440145 eV | Electrostatic energy : -4494.24973163 Ha -122294.75748633 eV | Energy correction for multipole | error in Hartree potential : 0.80309337 Ha 21.85328235 eV | Sum of eigenvalues per atom : -610.08296093 eV | Total energy (T->0) per atom : -1028.47519296 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.47519296 eV Self-consistency convergence accuracy: | Change of charge density : 0.2805E-03 | Change of sum of eigenvalues : -0.1872E-01 eV | Change of total energy : 0.2514E-03 eV End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 7.693 s 7.693 s | Charge density update : 2.712 s 2.712 s | Density mixing & preconditioning : 0.429 s 0.429 s | Hartree multipole update : 0.004 s 0.004 s | Hartree multipole summation : 1.733 s 1.733 s | Integration : 2.657 s 2.657 s | Solution of K.-S. eqns. : 0.157 s 0.157 s | Total energy evaluation : 0.000 s 0.000 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.537 MB (on task 0) | Maximum: 36.537 MB (on task 0) | Average: 36.537 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 10 Date : 20200128, Time : 143133.306 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.330 s, elapsed 83.779 s Integration grid: deviation in total charge ( - N_e) = 3.979039E-13 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 383.9999748567 | Charge integration error : -0.0000251433 | Normalization factor for density and gradient : 1.0000000655 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.905261E-12 | Sum of charges compensated after spline to logarithmic grids = 0.901698E-03 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.906015E-12 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 52.826 s, elapsed 54.930 s | RMS charge density error from multipole expansion : 0.138179E+00 | Average real-space part of the electrostatic potential : 1.11298893 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.174 s, elapsed 82.588 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.023 s Finished solving standard eigenproblem | Time : 0.109 s Finished back-transformation of eigenvectors | Time : 0.010 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -6.01181243 eV What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.23043567 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.04309482 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.18734085 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.47566868 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Total energy components: | Sum of eigenvalues : -1434.88887452 Ha -39045.31287931 eV | XC energy correction : -327.55294207 Ha -8913.16905083 eV | XC potential correction : 431.23582994 Ha 11734.52397875 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -22.37169356 Ha -608.76475546 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2418.92919094 Ha -65822.41229299 eV | Total energy, T -> 0 : -2418.92919094 Ha -65822.41229299 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2418.92919094 Ha -65822.41229299 eV Derived energy quantities: | Kinetic energy : 2402.87232365 Ha 65385.48270328 eV | Electrostatic energy : -4494.24857252 Ha -122294.72594544 eV | Energy correction for multipole | error in Hartree potential : 0.80313330 Ha 21.85436910 eV | Sum of eigenvalues per atom : -610.08301374 eV | Total energy (T->0) per atom : -1028.47519208 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.47519208 eV Self-consistency convergence accuracy: | Change of charge density : 0.4256E-04 | Change of sum of eigenvalues : -0.3380E-02 eV | Change of total energy : 0.5661E-04 eV End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 7.695 s 7.695 s | Charge density update : 2.713 s 2.713 s | Density mixing & preconditioning : 0.429 s 0.429 s | Hartree multipole update : 0.004 s 0.003 s | Hartree multipole summation : 1.732 s 1.733 s | Integration : 2.658 s 2.658 s | Solution of K.-S. eqns. : 0.158 s 0.158 s | Total energy evaluation : 0.000 s 0.000 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.537 MB (on task 0) | Maximum: 36.537 MB (on task 0) | Average: 36.537 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 11 Date : 20200128, Time : 143141.001 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.320 s, elapsed 83.830 s Integration grid: deviation in total charge ( - N_e) = 5.684342E-14 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 384.0000026313 | Charge integration error : 0.0000026313 | Normalization factor for density and gradient : 0.9999999931 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.116920E-11 | Sum of charges compensated after spline to logarithmic grids = 0.901696E-03 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.116944E-11 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 52.802 s, elapsed 54.999 s | RMS charge density error from multipole expansion : 0.138179E+00 | Average real-space part of the electrostatic potential : 1.11299185 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.122 s, elapsed 82.607 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.024 s Finished solving standard eigenproblem | Time : 0.108 s Finished back-transformation of eigenvectors | Time : 0.010 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -6.01180353 eV What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.23043070 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.04309286 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.18733784 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.47566649 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Total energy components: | Sum of eigenvalues : -1434.88870457 Ha -39045.30825473 eV | XC energy correction : -327.55296953 Ha -8913.16979791 eV | XC potential correction : 431.23586631 Ha 11734.52496825 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -22.37187312 Ha -608.76964149 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2418.92919164 Ha -65822.41231201 eV | Total energy, T -> 0 : -2418.92919164 Ha -65822.41231201 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2418.92919164 Ha -65822.41231201 eV Derived energy quantities: | Kinetic energy : 2402.87265014 Ha 65385.49158739 eV | Electrostatic energy : -4494.24887225 Ha -122294.73410149 eV | Energy correction for multipole | error in Hartree potential : 0.80313099 Ha 21.85430611 eV | Sum of eigenvalues per atom : -610.08294148 eV | Total energy (T->0) per atom : -1028.47519238 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.47519238 eV Self-consistency convergence accuracy: | Change of charge density : 0.8355E-05 | Change of sum of eigenvalues : 0.4625E-02 eV | Change of total energy : -0.1902E-04 eV End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 7.701 s 7.702 s | Charge density update : 2.715 s 2.715 s | Density mixing & preconditioning : 0.429 s 0.430 s | Hartree multipole update : 0.004 s 0.003 s | Hartree multipole summation : 1.735 s 1.735 s | Integration : 2.660 s 2.660 s | Solution of K.-S. eqns. : 0.157 s 0.158 s | Total energy evaluation : 0.000 s 0.001 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.537 MB (on task 0) | Maximum: 36.537 MB (on task 0) | Average: 36.537 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 12 Date : 20200128, Time : 143148.703 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.327 s, elapsed 83.922 s Integration grid: deviation in total charge ( - N_e) = 3.410605E-13 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 383.9999998345 | Charge integration error : -0.0000001655 | Normalization factor for density and gradient : 1.0000000004 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.763131E-12 | Sum of charges compensated after spline to logarithmic grids = 0.901697E-03 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.763975E-12 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 52.821 s, elapsed 54.956 s | RMS charge density error from multipole expansion : 0.138179E+00 | Average real-space part of the electrostatic potential : 1.11299221 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.126 s, elapsed 82.612 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.023 s Finished solving standard eigenproblem | Time : 0.109 s Finished back-transformation of eigenvectors | Time : 0.010 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -6.01180330 eV What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.23043045 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.04309274 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.18733770 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.47566640 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Total energy components: | Sum of eigenvalues : -1434.88870140 Ha -39045.30816847 eV | XC energy correction : -327.55297036 Ha -8913.16982064 eV | XC potential correction : 431.23586741 Ha 11734.52499825 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -22.37187656 Ha -608.76973498 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2418.92919164 Ha -65822.41231197 eV | Total energy, T -> 0 : -2418.92919164 Ha -65822.41231197 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2418.92919164 Ha -65822.41231197 eV Derived energy quantities: | Kinetic energy : 2402.87265478 Ha 65385.49171367 eV | Electrostatic energy : -4494.24887605 Ha -122294.73420500 eV | Energy correction for multipole | error in Hartree potential : 0.80313135 Ha 21.85431587 eV | Sum of eigenvalues per atom : -610.08294013 eV | Total energy (T->0) per atom : -1028.47519237 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.47519237 eV Self-consistency convergence accuracy: | Change of charge density : 0.1439E-05 | Change of sum of eigenvalues : 0.8626E-04 eV | Change of total energy : 0.3668E-07 eV Preliminary charge convergence reached. Turning off preconditioner. Electronic self-consistency reached - switching on the force computation. End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 7.702 s 7.703 s | Charge density & force component update : 2.717 s 2.717 s | Density mixing : 0.429 s 0.430 s | Hartree multipole update : 0.004 s 0.003 s | Hartree multipole summation : 1.733 s 1.734 s | Integration : 2.660 s 2.660 s | Solution of K.-S. eqns. : 0.158 s 0.158 s | Total energy evaluation : 0.000 s 0.001 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.537 MB (on task 0) | Maximum: 36.537 MB (on task 0) | Average: 36.537 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ ------------------------------------------------------------ Begin self-consistency iteration # 13 Date : 20200128, Time : 143156.406 ------------------------------------------------------------ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.380 s, elapsed 83.782 s Evaluating density-matrix-based force terms: batch-based integration Evaluating density matrix Evaluating density matrix Integration grid: deviation in total charge ( - N_e) = 3.410605E-13 Pulay mixing of updated and previous charge densities. Renormalizing the density to the exact electron count on the 3D integration grid. | Formal number of electrons (from input files) : 384.0000000000 | Integrated number of electrons on 3D grid : 383.9999999079 | Charge integration error : -0.0000000921 | Normalization factor for density and gradient : 1.0000000002 Evaluating partitioned Hartree potential by multipole expansion. | Original multipole sum: apparent total charge = -0.862734E-12 | Sum of charges compensated after spline to logarithmic grids = 0.901697E-03 | Analytical far-field extrapolation by fixed multipoles: | Hartree multipole sum: apparent total charge = -0.862610E-12 Summing up the Hartree potential. Time summed over all CPUs for potential: real work 143.396 s, elapsed 154.772 s | RMS charge density error from multipole expansion : 0.138179E+00 | Average real-space part of the electrostatic potential : 1.11299264 eV Integrating Hamiltonian matrix: batch-based integration. Time summed over all CPUs for integration: real work 81.101 s, elapsed 82.535 s Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. Starting ELPA eigensolver Finished transformation to standard eigenproblem | Time : 0.023 s Finished solving standard eigenproblem | Time : 0.109 s Finished back-transformation of eigenvectors | Time : 0.010 s Obtaining occupation numbers and chemical potential using ELSI. | Chemical potential (Fermi level): -6.01180298 eV What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.23043014 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.04309261 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.18733753 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.47566629 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Total energy components: | Sum of eigenvalues : -1434.88869520 Ha -39045.30799979 eV | XC energy correction : -327.55297187 Ha -8913.16986161 eV | XC potential correction : 431.23586940 Ha 11734.52505244 eV | Free-atom electrostatic energy: -1065.35151073 Ha -28989.68958613 eV | Hartree energy correction : -22.37188325 Ha -608.76991722 eV | Entropy correction : 0.00000000 Ha 0.00000000 eV | --------------------------- | Total energy : -2418.92919165 Ha -65822.41231231 eV | Total energy, T -> 0 : -2418.92919165 Ha -65822.41231231 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -2418.92919165 Ha -65822.41231231 eV Derived energy quantities: | Kinetic energy : 2402.87267021 Ha 65385.49213365 eV | Electrostatic energy : -4494.24889000 Ha -122294.73458435 eV | Energy correction for multipole | error in Hartree potential : 0.80313167 Ha 21.85432473 eV | Sum of eigenvalues per atom : -610.08293750 eV | Total energy (T->0) per atom : -1028.47519238 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy per atom : -1028.47519238 eV atomic forces [eV/Ang]: ----------------------- atom # 1 Hellmann-Feynman : -0.429998E+00 0.182688E-12 -0.889265E-12 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.116603E-01 -0.411449E-13 -0.746184E-13 Pulay : -0.612379E-02 0.216255E-10 0.754979E-10 ---------------------------------------------------------------- Total forces( 1) : -0.447782E+00 0.217670E-10 0.745340E-10 atom # 2 Hellmann-Feynman : 0.111593E-03 0.807823E-12 -0.185186E-12 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.162908E-02 -0.329382E-13 0.419254E-14 Pulay : -0.241093E-03 -0.137285E-09 0.570134E-10 ---------------------------------------------------------------- Total forces( 2) : 0.149958E-02 -0.136510E-09 0.568324E-10 atom # 3 Hellmann-Feynman : 0.173679E-02 0.632385E-10 0.143439E-11 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.444287E-05 -0.754881E-14 -0.607473E-13 Pulay : -0.740145E-03 -0.646408E-10 -0.841367E-10 ---------------------------------------------------------------- Total forces( 3) : 0.100108E-02 -0.140980E-11 -0.827630E-10 atom # 4 Hellmann-Feynman : 0.561526E-03 0.626234E-10 -0.926909E-12 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.244583E-03 -0.307305E-13 -0.117971E-12 Pulay : 0.874637E-03 -0.704239E-10 -0.121257E-09 ---------------------------------------------------------------- Total forces( 4) : 0.119158E-02 -0.783127E-11 -0.122302E-09 atom # 5 Hellmann-Feynman : 0.173678E-02 0.872049E-12 0.625065E-10 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.444285E-05 0.519608E-14 0.115964E-14 Pulay : -0.740145E-03 -0.584531E-10 -0.576098E-10 ---------------------------------------------------------------- Total forces( 5) : 0.100108E-02 -0.575758E-10 0.489778E-11 atom # 6 Hellmann-Feynman : 0.561508E-03 0.767860E-12 0.617403E-10 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.244583E-03 0.115384E-12 0.199146E-13 Pulay : 0.874636E-03 0.598276E-10 0.198157E-09 ---------------------------------------------------------------- Total forces( 6) : 0.119156E-02 0.607109E-10 0.259917E-09 atom # 7 Hellmann-Feynman : -0.993979E-02 0.626006E-10 0.612069E-10 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.243093E-03 -0.633342E-14 -0.602121E-13 Pulay : 0.406130E-02 0.864868E-11 -0.156833E-10 ---------------------------------------------------------------- Total forces( 7) : -0.563539E-02 0.712429E-10 0.454634E-10 atom # 8 Hellmann-Feynman : 0.631905E-03 0.625763E-10 0.638780E-10 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.646869E-04 -0.606804E-13 0.426837E-13 Pulay : -0.169923E-03 0.859255E-11 0.393600E-10 ---------------------------------------------------------------- Total forces( 8) : 0.526669E-03 0.711082E-10 0.103281E-09 atom # 9 Hellmann-Feynman : 0.876108E-01 0.454782E-02 0.454782E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.133002E-01 0.114889E-01 0.114889E-01 Pulay : -0.684559E-02 0.636202E-02 0.636201E-02 ---------------------------------------------------------------- Total forces( 9) : 0.940654E-01 0.223988E-01 0.223988E-01 atom # 10 Hellmann-Feynman : -0.175558E-02 0.232411E-02 0.232411E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.125386E-02 0.219996E-03 0.219996E-03 Pulay : 0.223664E-02 -0.154128E-02 -0.154128E-02 ---------------------------------------------------------------- Total forces( 10) : -0.772796E-03 0.100283E-02 0.100283E-02 atom # 11 Hellmann-Feynman : -0.215270E-02 0.928344E-03 0.188542E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.433051E-03 0.151962E-02 0.742629E-05 Pulay : 0.964156E-03 -0.138570E-02 -0.453377E-03 ---------------------------------------------------------------- Total forces( 11) : -0.162159E-02 0.106226E-02 -0.257409E-03 atom # 12 Hellmann-Feynman : 0.420468E-04 0.218602E-03 0.379041E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.390072E-03 0.196332E-03 -0.127894E-02 Pulay : 0.417862E-03 0.608924E-03 -0.445546E-03 ---------------------------------------------------------------- Total forces( 12) : 0.849980E-03 0.102386E-02 0.206593E-02 atom # 13 Hellmann-Feynman : -0.215270E-02 0.188543E-03 0.928345E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.433051E-03 0.742630E-05 0.151962E-02 Pulay : 0.964131E-03 -0.453377E-03 -0.138568E-02 ---------------------------------------------------------------- Total forces( 13) : -0.162162E-02 -0.257408E-03 0.106229E-02 atom # 14 Hellmann-Feynman : 0.420477E-04 0.379041E-02 0.218602E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.390072E-03 -0.127894E-02 0.196332E-03 Pulay : 0.417861E-03 -0.445547E-03 0.608924E-03 ---------------------------------------------------------------- Total forces( 14) : 0.849980E-03 0.206592E-02 0.102386E-02 atom # 15 Hellmann-Feynman : 0.737089E-02 0.143206E-02 0.143206E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.100546E-02 0.230835E-05 0.230834E-05 Pulay : -0.286323E-02 0.678315E-03 0.678333E-03 ---------------------------------------------------------------- Total forces( 15) : 0.350220E-02 0.211268E-02 0.211270E-02 atom # 16 Hellmann-Feynman : -0.503906E-03 0.548625E-03 0.548623E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.553476E-04 -0.163288E-04 -0.163288E-04 Pulay : 0.116178E-03 -0.213454E-03 -0.213466E-03 ---------------------------------------------------------------- Total forces( 16) : -0.332380E-03 0.318842E-03 0.318828E-03 atom # 17 Hellmann-Feynman : 0.162087E-01 0.152388E-01 0.620231E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.259808E-02 -0.175553E-02 0.148027E-02 Pulay : 0.186337E-02 0.246915E-02 -0.427040E-03 ---------------------------------------------------------------- Total forces( 17) : 0.154740E-01 0.159525E-01 0.725554E-02 atom # 18 Hellmann-Feynman : 0.160574E-01 -0.150186E-01 0.615655E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.259077E-02 0.169050E-02 0.143309E-02 Pulay : 0.183549E-02 -0.239053E-02 -0.379009E-03 ---------------------------------------------------------------- Total forces( 18) : 0.153021E-01 -0.157186E-01 0.721063E-02 atom # 19 Hellmann-Feynman : 0.162087E-01 -0.152388E-01 -0.620231E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.259808E-02 0.175553E-02 -0.148027E-02 Pulay : 0.186337E-02 -0.246915E-02 0.427040E-03 ---------------------------------------------------------------- Total forces( 19) : 0.154740E-01 -0.159525E-01 -0.725554E-02 atom # 20 Hellmann-Feynman : 0.160574E-01 0.150186E-01 -0.615655E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.259077E-02 -0.169050E-02 -0.143309E-02 Pulay : 0.183549E-02 0.239053E-02 0.379009E-03 ---------------------------------------------------------------- Total forces( 20) : 0.153021E-01 0.157186E-01 -0.721063E-02 atom # 21 Hellmann-Feynman : 0.130376E-02 -0.132199E-02 0.206648E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.888883E-04 -0.565487E-05 0.115788E-03 Pulay : -0.393143E-03 0.568291E-03 0.712715E-04 ---------------------------------------------------------------- Total forces( 21) : 0.821724E-03 -0.759351E-03 0.393707E-03 atom # 22 Hellmann-Feynman : 0.130670E-02 0.130127E-02 0.200339E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.921281E-04 0.107058E-04 0.119104E-03 Pulay : -0.393178E-03 -0.567018E-03 0.769276E-04 ---------------------------------------------------------------- Total forces( 22) : 0.821389E-03 0.744962E-03 0.396371E-03 atom # 23 Hellmann-Feynman : 0.130376E-02 0.132199E-02 -0.206647E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.888883E-04 0.565487E-05 -0.115788E-03 Pulay : -0.393143E-03 -0.568291E-03 -0.712717E-04 ---------------------------------------------------------------- Total forces( 23) : 0.821724E-03 0.759350E-03 -0.393707E-03 atom # 24 Hellmann-Feynman : 0.130670E-02 -0.130127E-02 -0.200339E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.921281E-04 -0.107058E-04 -0.119104E-03 Pulay : -0.393178E-03 0.567018E-03 -0.769277E-04 ---------------------------------------------------------------- Total forces( 24) : 0.821389E-03 -0.744962E-03 -0.396371E-03 atom # 25 Hellmann-Feynman : 0.141317E-04 0.241607E-03 -0.392992E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.447184E-03 0.218789E-03 0.135271E-02 Pulay : 0.421352E-03 0.607124E-03 0.493021E-03 ---------------------------------------------------------------- Total forces( 25) : 0.882667E-03 0.106752E-02 -0.208419E-02 atom # 26 Hellmann-Feynman : -0.214667E-02 0.944880E-03 -0.209437E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.412943E-03 0.145711E-02 0.156998E-04 Pulay : 0.969560E-03 -0.137371E-02 0.442638E-03 ---------------------------------------------------------------- Total forces( 26) : -0.159005E-02 0.102828E-02 0.248902E-03 atom # 27 Hellmann-Feynman : -0.168081E-02 0.233605E-02 -0.233605E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.138671E-02 0.214440E-03 -0.214440E-03 Pulay : 0.231637E-02 -0.156640E-02 0.156640E-02 ---------------------------------------------------------------- Total forces( 27) : -0.751150E-03 0.984089E-03 -0.984090E-03 atom # 28 Hellmann-Feynman : 0.856147E-01 0.277166E-02 -0.277166E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.132973E-01 0.114866E-01 -0.114866E-01 Pulay : -0.673625E-02 0.631505E-02 -0.631505E-02 ---------------------------------------------------------------- Total forces( 28) : 0.921757E-01 0.205733E-01 -0.205733E-01 atom # 29 Hellmann-Feynman : -0.505591E-03 0.542349E-03 -0.542345E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.544978E-04 -0.167110E-04 0.167110E-04 Pulay : 0.117752E-03 -0.212527E-03 0.212539E-03 ---------------------------------------------------------------- Total forces( 29) : -0.333341E-03 0.313111E-03 -0.313095E-03 atom # 30 Hellmann-Feynman : 0.739380E-02 0.138503E-02 -0.138503E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.103855E-02 0.257163E-04 -0.257163E-04 Pulay : -0.288459E-02 0.693672E-03 -0.693690E-03 ---------------------------------------------------------------- Total forces( 30) : 0.347066E-02 0.210442E-02 -0.210444E-02 atom # 31 Hellmann-Feynman : 0.141319E-04 0.392992E-02 -0.241606E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.447184E-03 -0.135271E-02 -0.218789E-03 Pulay : 0.421350E-03 -0.493023E-03 -0.607124E-03 ---------------------------------------------------------------- Total forces( 31) : 0.882666E-03 0.208418E-02 -0.106752E-02 atom # 32 Hellmann-Feynman : -0.214667E-02 0.209436E-03 -0.944879E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.412943E-03 -0.156998E-04 -0.145711E-02 Pulay : 0.969535E-03 -0.442639E-03 0.137369E-02 ---------------------------------------------------------------- Total forces( 32) : -0.159008E-02 -0.248902E-03 -0.102830E-02 atom # 33 Hellmann-Feynman : 0.162087E-01 0.620231E-02 0.152388E-01 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.259808E-02 0.148027E-02 -0.175553E-02 Pulay : 0.186337E-02 -0.427039E-03 0.246915E-02 ---------------------------------------------------------------- Total forces( 33) : 0.154740E-01 0.725554E-02 0.159525E-01 atom # 34 Hellmann-Feynman : 0.160574E-01 0.615655E-02 -0.150186E-01 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.259077E-02 0.143309E-02 0.169050E-02 Pulay : 0.183549E-02 -0.379009E-03 -0.239053E-02 ---------------------------------------------------------------- Total forces( 34) : 0.153021E-01 0.721063E-02 -0.157186E-01 atom # 35 Hellmann-Feynman : 0.130376E-02 0.206651E-03 -0.132199E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.888883E-04 0.115788E-03 -0.565488E-05 Pulay : -0.393079E-03 0.712815E-04 0.568236E-03 ---------------------------------------------------------------- Total forces( 35) : 0.821792E-03 0.393721E-03 -0.759406E-03 atom # 36 Hellmann-Feynman : 0.130670E-02 0.200343E-03 0.130127E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.921281E-04 0.119104E-03 0.107058E-04 Pulay : -0.393115E-03 0.769391E-04 -0.566964E-03 ---------------------------------------------------------------- Total forces( 36) : 0.821455E-03 0.396386E-03 0.745016E-03 atom # 37 Hellmann-Feynman : 0.162087E-01 -0.620231E-02 -0.152388E-01 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.259808E-02 -0.148027E-02 0.175553E-02 Pulay : 0.186337E-02 0.427039E-03 -0.246915E-02 ---------------------------------------------------------------- Total forces( 37) : 0.154740E-01 -0.725554E-02 -0.159525E-01 atom # 38 Hellmann-Feynman : 0.160574E-01 -0.615655E-02 0.150186E-01 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.259077E-02 -0.143309E-02 -0.169050E-02 Pulay : 0.183549E-02 0.379008E-03 0.239053E-02 ---------------------------------------------------------------- Total forces( 38) : 0.153021E-01 -0.721063E-02 0.157186E-01 atom # 39 Hellmann-Feynman : 0.130376E-02 -0.206651E-03 0.132199E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.888883E-04 -0.115788E-03 0.565488E-05 Pulay : -0.393079E-03 -0.712817E-04 -0.568237E-03 ---------------------------------------------------------------- Total forces( 39) : 0.821792E-03 -0.393721E-03 0.759406E-03 atom # 40 Hellmann-Feynman : 0.130670E-02 -0.200343E-03 -0.130127E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.921281E-04 -0.119104E-03 -0.107058E-04 Pulay : -0.393115E-03 -0.769393E-04 0.566964E-03 ---------------------------------------------------------------- Total forces( 40) : 0.821454E-03 -0.396386E-03 -0.745016E-03 atom # 41 Hellmann-Feynman : 0.141319E-04 -0.392992E-02 0.241606E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.447184E-03 0.135271E-02 0.218789E-03 Pulay : 0.421350E-03 0.493023E-03 0.607124E-03 ---------------------------------------------------------------- Total forces( 41) : 0.882666E-03 -0.208418E-02 0.106752E-02 atom # 42 Hellmann-Feynman : -0.214667E-02 -0.209436E-03 0.944879E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.412943E-03 0.156998E-04 0.145711E-02 Pulay : 0.969535E-03 0.442638E-03 -0.137369E-02 ---------------------------------------------------------------- Total forces( 42) : -0.159008E-02 0.248902E-03 0.102830E-02 atom # 43 Hellmann-Feynman : -0.505591E-03 -0.542349E-03 0.542345E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.544978E-04 0.167110E-04 -0.167110E-04 Pulay : 0.117753E-03 0.212527E-03 -0.212539E-03 ---------------------------------------------------------------- Total forces( 43) : -0.333340E-03 -0.313111E-03 0.313095E-03 atom # 44 Hellmann-Feynman : 0.739380E-02 -0.138503E-02 0.138503E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.103855E-02 -0.257163E-04 0.257163E-04 Pulay : -0.288459E-02 -0.693672E-03 0.693690E-03 ---------------------------------------------------------------- Total forces( 44) : 0.347066E-02 -0.210442E-02 0.210444E-02 atom # 45 Hellmann-Feynman : -0.168081E-02 -0.233605E-02 0.233605E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.138671E-02 -0.214440E-03 0.214440E-03 Pulay : 0.231637E-02 0.156640E-02 -0.156640E-02 ---------------------------------------------------------------- Total forces( 45) : -0.751150E-03 -0.984089E-03 0.984090E-03 atom # 46 Hellmann-Feynman : 0.856147E-01 -0.277166E-02 0.277166E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.132973E-01 -0.114866E-01 0.114866E-01 Pulay : -0.673625E-02 -0.631505E-02 0.631505E-02 ---------------------------------------------------------------- Total forces( 46) : 0.921757E-01 -0.205733E-01 0.205733E-01 atom # 47 Hellmann-Feynman : 0.141317E-04 -0.241607E-03 0.392992E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.447184E-03 -0.218789E-03 -0.135271E-02 Pulay : 0.421352E-03 -0.607124E-03 -0.493021E-03 ---------------------------------------------------------------- Total forces( 47) : 0.882667E-03 -0.106752E-02 0.208419E-02 atom # 48 Hellmann-Feynman : -0.214667E-02 -0.944880E-03 0.209437E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.412943E-03 -0.145711E-02 -0.156998E-04 Pulay : 0.969560E-03 0.137371E-02 -0.442639E-03 ---------------------------------------------------------------- Total forces( 48) : -0.159005E-02 -0.102828E-02 -0.248902E-03 atom # 49 Hellmann-Feynman : -0.137823E-01 -0.328304E-02 -0.328304E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.289644E-02 0.578853E-03 0.578853E-03 Pulay : 0.254431E-02 -0.442154E-02 -0.442154E-02 ---------------------------------------------------------------- Total forces( 49) : -0.141344E-01 -0.712573E-02 -0.712573E-02 atom # 50 Hellmann-Feynman : 0.397326E-04 -0.148287E-02 -0.148287E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.262789E-03 0.507289E-03 0.507289E-03 Pulay : -0.408044E-03 0.580896E-03 0.580899E-03 ---------------------------------------------------------------- Total forces( 50) : -0.631100E-03 -0.394684E-03 -0.394681E-03 atom # 51 Hellmann-Feynman : -0.138900E-01 -0.302006E-02 0.302006E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.271396E-02 0.490987E-03 -0.490987E-03 Pulay : 0.257825E-02 -0.441154E-02 0.441154E-02 ---------------------------------------------------------------- Total forces( 51) : -0.140257E-01 -0.694061E-02 0.694061E-02 atom # 52 Hellmann-Feynman : 0.812382E-04 -0.149219E-02 0.149219E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.284006E-03 0.515511E-03 -0.515511E-03 Pulay : -0.415092E-03 0.591846E-03 -0.591848E-03 ---------------------------------------------------------------- Total forces( 52) : -0.617860E-03 -0.384832E-03 0.384829E-03 atom # 53 Hellmann-Feynman : -0.138900E-01 0.302006E-02 -0.302006E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.271396E-02 -0.490987E-03 0.490987E-03 Pulay : 0.257825E-02 0.441154E-02 -0.441154E-02 ---------------------------------------------------------------- Total forces( 53) : -0.140257E-01 0.694061E-02 -0.694061E-02 atom # 54 Hellmann-Feynman : 0.812382E-04 0.149219E-02 -0.149219E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.284006E-03 -0.515511E-03 0.515511E-03 Pulay : -0.415092E-03 -0.591846E-03 0.591848E-03 ---------------------------------------------------------------- Total forces( 54) : -0.617860E-03 0.384832E-03 -0.384829E-03 atom # 55 Hellmann-Feynman : -0.137823E-01 0.328304E-02 0.328304E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.289644E-02 -0.578853E-03 -0.578853E-03 Pulay : 0.254431E-02 0.442154E-02 0.442154E-02 ---------------------------------------------------------------- Total forces( 55) : -0.141344E-01 0.712573E-02 0.712573E-02 atom # 56 Hellmann-Feynman : 0.397326E-04 0.148287E-02 0.148287E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.262789E-03 -0.507289E-03 -0.507289E-03 Pulay : -0.408044E-03 -0.580896E-03 -0.580899E-03 ---------------------------------------------------------------- Total forces( 56) : -0.631100E-03 0.394684E-03 0.394681E-03 atom # 57 Hellmann-Feynman : 0.737089E-02 -0.143206E-02 -0.143206E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.100546E-02 -0.230835E-05 -0.230834E-05 Pulay : -0.286323E-02 -0.678316E-03 -0.678334E-03 ---------------------------------------------------------------- Total forces( 57) : 0.350220E-02 -0.211268E-02 -0.211270E-02 atom # 58 Hellmann-Feynman : -0.503906E-03 -0.548625E-03 -0.548623E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.553476E-04 0.163288E-04 0.163288E-04 Pulay : 0.116178E-03 0.213454E-03 0.213466E-03 ---------------------------------------------------------------- Total forces( 58) : -0.332380E-03 -0.318842E-03 -0.318828E-03 atom # 59 Hellmann-Feynman : -0.215270E-02 -0.188543E-03 -0.928345E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.433051E-03 -0.742629E-05 -0.151962E-02 Pulay : 0.964132E-03 0.453377E-03 0.138568E-02 ---------------------------------------------------------------- Total forces( 59) : -0.162162E-02 0.257408E-03 -0.106229E-02 atom # 60 Hellmann-Feynman : 0.420477E-04 -0.379041E-02 -0.218602E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.390072E-03 0.127894E-02 -0.196332E-03 Pulay : 0.417861E-03 0.445547E-03 -0.608924E-03 ---------------------------------------------------------------- Total forces( 60) : 0.849980E-03 -0.206592E-02 -0.102386E-02 atom # 61 Hellmann-Feynman : -0.215270E-02 -0.928344E-03 -0.188542E-03 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.433051E-03 -0.151962E-02 -0.742629E-05 Pulay : 0.964156E-03 0.138570E-02 0.453377E-03 ---------------------------------------------------------------- Total forces( 61) : -0.162159E-02 -0.106226E-02 0.257409E-03 atom # 62 Hellmann-Feynman : 0.420468E-04 -0.218602E-03 -0.379041E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.390072E-03 -0.196332E-03 0.127894E-02 Pulay : 0.417862E-03 -0.608924E-03 0.445545E-03 ---------------------------------------------------------------- Total forces( 62) : 0.849980E-03 -0.102386E-02 -0.206593E-02 atom # 63 Hellmann-Feynman : 0.876108E-01 -0.454782E-02 -0.454782E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : 0.133002E-01 -0.114889E-01 -0.114889E-01 Pulay : -0.684559E-02 -0.636202E-02 -0.636201E-02 ---------------------------------------------------------------- Total forces( 63) : 0.940654E-01 -0.223988E-01 -0.223988E-01 atom # 64 Hellmann-Feynman : -0.175558E-02 -0.232411E-02 -0.232411E-02 Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 Multipole : -0.125386E-02 -0.219996E-03 -0.219996E-03 Pulay : 0.223664E-02 0.154128E-02 0.154128E-02 ---------------------------------------------------------------- Total forces( 64) : -0.772796E-03 -0.100283E-02 -0.100283E-02 Self-consistency convergence accuracy: | Change of charge density : 0.9594E-06 | Change of sum of eigenvalues : 0.1687E-03 eV | Change of total energy : -0.3381E-06 eV | Change of forces : 0.6148E-01 eV/A Writing Kohn-Sham eigenvalues. K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) State Occupation Eigenvalue [Ha] Eigenvalue [eV] 1 2.00000 -9.948709 -270.71814 2 2.00000 -9.948673 -270.71716 3 2.00000 -9.948670 -270.71709 4 2.00000 -9.948660 -270.71682 5 2.00000 -9.948648 -270.71647 6 2.00000 -9.948621 -270.71574 7 2.00000 -9.948617 -270.71564 8 2.00000 -9.948614 -270.71557 9 2.00000 -9.948606 -270.71534 10 2.00000 -9.948589 -270.71488 11 2.00000 -9.948580 -270.71462 12 2.00000 -9.948579 -270.71460 13 2.00000 -9.948573 -270.71443 14 2.00000 -9.948571 -270.71440 15 2.00000 -9.948571 -270.71440 16 2.00000 -9.948569 -270.71435 17 2.00000 -9.948566 -270.71426 18 2.00000 -9.948565 -270.71423 19 2.00000 -9.948564 -270.71420 20 2.00000 -9.948559 -270.71407 21 2.00000 -9.948547 -270.71374 22 2.00000 -9.948547 -270.71373 23 2.00000 -9.948541 -270.71357 24 2.00000 -9.948495 -270.71232 25 2.00000 -9.948479 -270.71187 26 2.00000 -9.948464 -270.71148 27 2.00000 -9.948460 -270.71138 28 2.00000 -9.948453 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2.00000 -0.611385 -16.63662 124 2.00000 -0.611352 -16.63574 125 2.00000 -0.611334 -16.63524 126 2.00000 -0.611315 -16.63473 127 2.00000 -0.611303 -16.63441 128 2.00000 -0.611303 -16.63440 129 2.00000 -0.611291 -16.63409 130 2.00000 -0.611272 -16.63356 131 2.00000 -0.611252 -16.63301 132 2.00000 -0.611214 -16.63197 133 2.00000 -0.611049 -16.62748 134 2.00000 -0.583307 -15.87259 135 2.00000 -0.583274 -15.87168 136 2.00000 -0.583205 -15.86982 137 2.00000 -0.583101 -15.86699 138 2.00000 -0.583090 -15.86668 139 2.00000 -0.583086 -15.86657 140 2.00000 -0.583083 -15.86651 141 2.00000 -0.583079 -15.86640 142 2.00000 -0.583067 -15.86607 143 2.00000 -0.582963 -15.86323 144 2.00000 -0.582889 -15.86123 145 2.00000 -0.582861 -15.86045 146 2.00000 -0.535020 -14.55862 147 2.00000 -0.534923 -14.55599 148 2.00000 -0.534916 -14.55580 149 2.00000 -0.534914 -14.55574 150 2.00000 -0.534909 -14.55560 151 2.00000 -0.534812 -14.55297 152 2.00000 -0.464857 -12.64940 153 2.00000 -0.464680 -12.64460 154 2.00000 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-0.405553 -11.03567 186 2.00000 -0.405538 -11.03524 187 2.00000 -0.405521 -11.03477 188 2.00000 -0.405445 -11.03271 189 2.00000 -0.405231 -11.02690 190 2.00000 -0.302816 -8.24005 191 2.00000 -0.302640 -8.23525 192 2.00000 -0.302463 -8.23043 193 0.00000 -0.137985 -3.75476 194 0.00000 -0.137887 -3.75209 195 0.00000 -0.137738 -3.74805 196 0.00000 -0.137738 -3.74805 197 0.00000 -0.137599 -3.74426 198 0.00000 -0.137506 -3.74172 199 0.00000 -0.122994 -3.34685 200 0.00000 -0.122915 -3.34470 201 0.00000 -0.122813 -3.34191 202 0.00000 -0.122812 -3.34189 203 0.00000 -0.122714 -3.33922 204 0.00000 -0.122635 -3.33706 205 0.00000 -0.097800 -2.66127 206 0.00000 -0.097644 -2.65704 207 0.00000 -0.097489 -2.65280 208 0.00000 -0.002320 -0.06312 209 0.00000 -0.002191 -0.05961 210 0.00000 -0.001880 -0.05115 211 0.00000 -0.001870 -0.05088 212 0.00000 -0.001824 -0.04963 213 0.00000 -0.001821 -0.04956 214 0.00000 -0.001817 -0.04944 215 0.00000 -0.001815 -0.04939 216 0.00000 -0.001768 -0.04811 217 0.00000 -0.001761 -0.04792 218 0.00000 -0.001482 -0.04032 219 0.00000 -0.001371 -0.03730 220 0.00000 0.008574 0.23331 221 0.00000 0.008658 0.23559 222 0.00000 0.008922 0.24278 223 0.00000 0.008924 0.24284 224 0.00000 0.008944 0.24338 225 0.00000 0.008946 0.24345 226 0.00000 0.009220 0.25089 227 0.00000 0.009311 0.25335 228 0.00000 0.033760 0.91865 229 0.00000 0.033767 0.91885 230 0.00000 0.033813 0.92011 231 0.00000 0.033827 0.92047 232 0.00000 0.065271 1.77612 233 0.00000 0.065579 1.78450 234 0.00000 0.065825 1.79119 235 0.00000 0.065827 1.79125 236 0.00000 0.065867 1.79234 237 0.00000 0.065868 1.79236 238 0.00000 0.065870 1.79241 239 0.00000 0.065871 1.79244 240 0.00000 0.065910 1.79351 241 0.00000 0.065913 1.79359 242 0.00000 0.066153 1.80011 243 0.00000 0.066456 1.80836 244 0.00000 0.101477 2.76133 245 0.00000 0.101660 2.76631 246 0.00000 0.101731 2.76824 247 0.00000 0.101915 2.77325 248 0.00000 0.101945 2.77406 249 0.00000 0.101957 2.77440 250 0.00000 0.101958 2.77443 251 0.00000 0.101972 2.77481 252 0.00000 0.102003 2.77564 253 0.00000 0.102180 2.78047 254 0.00000 0.102244 2.78220 255 0.00000 0.102419 2.78695 256 0.00000 0.119711 3.25749 257 0.00000 0.119776 3.25927 258 0.00000 0.119914 3.26302 259 0.00000 0.119919 3.26317 260 0.00000 0.119998 3.26532 261 0.00000 0.120092 3.26786 262 0.00000 0.123686 3.36566 263 0.00000 0.123963 3.37321 264 0.00000 0.124160 3.37857 265 0.00000 0.124165 3.37869 266 0.00000 0.124170 3.37883 267 0.00000 0.124170 3.37884 268 0.00000 0.124172 3.37890 269 0.00000 0.124175 3.37897 270 0.00000 0.124180 3.37912 271 0.00000 0.124238 3.38068 272 0.00000 0.124376 3.38445 273 0.00000 0.124714 3.39365 274 0.00000 0.154944 4.21625 275 0.00000 0.154970 4.21696 276 0.00000 0.155042 4.21891 277 0.00000 0.155337 4.22694 278 0.00000 0.155347 4.22721 279 0.00000 0.155349 4.22727 280 0.00000 0.155368 4.22778 281 0.00000 0.155371 4.22786 282 0.00000 0.155377 4.22801 283 0.00000 0.155612 4.23442 284 0.00000 0.155664 4.23584 285 0.00000 0.155677 4.23619 286 0.00000 0.157069 4.27406 287 0.00000 0.157076 4.27426 288 0.00000 0.157377 4.28244 289 0.00000 0.157390 4.28280 290 0.00000 0.157416 4.28350 291 0.00000 0.157418 4.28357 292 0.00000 0.157421 4.28364 293 0.00000 0.157422 4.28368 294 0.00000 0.157450 4.28444 295 0.00000 0.157460 4.28472 296 0.00000 0.157929 4.29747 297 0.00000 0.157941 4.29779 298 0.00000 0.214762 5.84397 299 0.00000 0.238822 6.49866 300 0.00000 0.238954 6.50226 301 0.00000 0.239260 6.51060 302 0.00000 0.239272 6.51092 303 0.00000 0.239274 6.51097 304 0.00000 0.239282 6.51120 305 0.00000 0.239290 6.51142 306 0.00000 0.239299 6.51167 307 0.00000 0.239300 6.51168 308 0.00000 0.239312 6.51202 309 0.00000 0.239636 6.52083 310 0.00000 0.239757 6.52411 311 0.00000 0.313210 8.52287 312 0.00000 0.313442 8.52918 313 0.00000 0.313457 8.52960 314 0.00000 0.313466 8.52984 315 0.00000 0.313472 8.53002 316 0.00000 0.313717 8.53668 317 0.00000 0.353822 9.62799 318 0.00000 0.353957 9.63166 319 0.00000 0.354073 9.63483 320 0.00000 0.354212 9.63860 321 0.00000 0.476801 12.97442 322 0.00000 0.476956 12.97862 323 0.00000 0.476960 12.97874 324 0.00000 0.477038 12.98087 325 0.00000 0.477142 12.98371 326 0.00000 0.477145 12.98377 327 0.00000 0.477164 12.98430 328 0.00000 0.477167 12.98438 329 0.00000 0.477271 12.98721 330 0.00000 0.477352 12.98940 331 0.00000 0.477354 12.98945 332 0.00000 0.477504 12.99354 333 0.00000 0.530856 14.44532 334 0.00000 0.531082 14.45148 335 0.00000 0.531090 14.45170 336 0.00000 0.531280 14.45687 337 0.00000 0.531290 14.45714 338 0.00000 0.531291 14.45717 339 0.00000 0.531295 14.45728 340 0.00000 0.531301 14.45743 341 0.00000 0.531310 14.45768 342 0.00000 0.531470 14.46203 343 0.00000 0.531509 14.46310 344 0.00000 0.531731 14.46913 345 0.00000 0.547032 14.88550 346 0.00000 0.547302 14.89285 347 0.00000 0.547368 14.89463 348 0.00000 0.547369 14.89467 349 0.00000 0.547437 14.89652 350 0.00000 0.547714 14.90406 351 0.00000 0.557684 15.17536 352 0.00000 0.557731 15.17664 353 0.00000 0.557978 15.18335 354 0.00000 0.558033 15.18484 355 0.00000 0.583060 15.86587 356 0.00000 0.583142 15.86811 357 0.00000 0.583174 15.86897 358 0.00000 0.583174 15.86897 359 0.00000 0.583205 15.86982 360 0.00000 0.583282 15.87190 361 0.00000 0.599396 16.31041 362 0.00000 0.599425 16.31120 363 0.00000 0.599443 16.31168 364 0.00000 0.599521 16.31381 365 0.00000 0.599616 16.31639 366 0.00000 0.599630 16.31677 367 0.00000 0.599632 16.31682 368 0.00000 0.599646 16.31720 369 0.00000 0.599744 16.31986 370 0.00000 0.599844 16.32259 371 0.00000 0.599850 16.32274 372 0.00000 0.599870 16.32329 373 0.00000 0.618285 16.82439 374 0.00000 0.618481 16.82972 375 0.00000 0.618568 16.83210 376 0.00000 0.618570 16.83214 377 0.00000 0.618673 16.83496 378 0.00000 0.618886 16.84075 379 0.00000 0.696457 18.95156 380 0.00000 0.754907 20.54205 381 0.00000 0.754911 20.54217 382 0.00000 0.784830 21.35631 383 0.00000 0.785384 21.37139 384 0.00000 0.785392 21.37161 What follows are estimated values for band gap, HOMO, LUMO, etc. | They are estimated on a discrete k-point grid and not necessarily exact. | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. Highest occupied state (VBM) at -8.23043014 eV (relative to internal zero) | Occupation number: 2.00000000 | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) Lowest unoccupied state (CBM) at -4.04309261 eV (relative to internal zero) | Occupation number: 0.00000000 | K-point: 5 at 0.500000 0.000000 0.000000 (in units of recip. lattice) ESTIMATED overall HOMO-LUMO gap: 4.18733753 eV between HOMO at k-point 1 and LUMO at k-point 5 | This appears to be an indirect band gap. | Smallest direct gap : 4.47566629 eV for k_point 1 at 0.500000 0.000000 0.000000 (in units of recip. lattice) The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid, this system is most likely an insulator or a semiconductor. Self-consistency cycle converged. End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) | Time for this iteration : 30.831 s 30.842 s | Charge density & force component update : 23.129 s 23.132 s | Density mixing : 0.001 s 0.002 s | Hartree multipole update : 0.004 s 0.003 s | Hartree multipole summation : 4.875 s 4.876 s | Integration : 2.658 s 2.658 s | Solution of K.-S. eqns. : 0.158 s 0.158 s | Total energy evaluation : 0.005 s 0.009 s Partial memory accounting: | Current value for overall tracked memory usage: | Minimum: 36.537 MB (on task 0) | Maximum: 36.537 MB (on task 0) | Average: 36.537 MB | Peak value for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation so far: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. ------------------------------------------------------------ Removing unitary transformations (pure translations, rotations) from forces on atoms. Atomic forces before filtering: | Net force on center of mass : -0.136819E-04 -0.309699E-09 -0.177984E-08 eV/A Atomic forces after filtering: | Net force on center of mass : 0.780527E-16 -0.728259E-16 -0.216039E-16 eV/A Energy and forces in a compact form: | Total energy uncorrected : -0.658224123123090E+05 eV | Total energy corrected : -0.658224123123090E+05 eV <-- do not rely on this value for anything but (periodic) metals | Electronic free energy : -0.658224123123090E+05 eV Total atomic forces (unitary forces cleaned) [eV/Ang]: | 1 -0.447781359884838E+00 0.266060896306809E-10 0.102343995035080E-09 | 2 0.149979648659949E-02 -0.131671006728643E-09 0.846423609931645E-10 | 3 0.100129684502092E-02 0.342924969201449E-11 -0.549530830332707E-10 | 4 0.119179369630927E-02 -0.299222228710102E-11 -0.944922622400381E-10 | 5 0.100129595098675E-02 -0.527367781626364E-10 0.327077361393881E-10 | 6 0.119177499265750E-02 0.655499387516222E-10 0.287726690645130E-09 | 7 -0.563517850194156E-02 0.760819658832824E-10 0.732733638309322E-10 | 8 0.526882944752755E-03 0.759472246580361E-10 0.131090640717815E-09 | 9 0.940656257407540E-01 0.223987652151609E-01 0.223987633937650E-01 | 10 -0.772582397105785E-03 0.100282913316708E-02 0.100282845771827E-02 | 11 -0.162137671728221E-02 0.106226073751666E-02 -0.257408935348357E-03 | 12 0.850194228039211E-03 0.102385725101865E-02 0.206592606773235E-02 | 13 -0.162140148844531E-02 -0.257407832562373E-03 0.106228624999102E-02 | 14 0.850193915345161E-03 0.206592462223438E-02 0.102385780345548E-02 | 15 0.350241814144252E-02 0.211268122085430E-02 0.211269978398277E-02 | 16 -0.332165981446479E-03 0.318842433471361E-03 0.318827990167837E-03 | 17 0.154742507486766E-01 0.159524653441167E-01 0.725553897323778E-02 | 18 0.153023504892266E-01 -0.157186338866519E-01 0.721062568982288E-02 | 19 0.154742507970115E-01 -0.159524651839590E-01 -0.725553902293417E-02 | 20 0.153023504411414E-01 0.157186336867879E-01 -0.721062586476404E-02 | 21 0.821937889540918E-03 -0.759350555171696E-03 0.393707313576052E-03 | 22 0.821602617410202E-03 0.744961942459482E-03 0.396370722318309E-03 | 23 0.821937887247965E-03 0.759350375516104E-03 -0.393707333975643E-03 | 24 0.821602586490530E-03 -0.744961710746534E-03 -0.396370600957776E-03 | 25 0.882880729581714E-03 0.106751990578111E-02 -0.208418523625431E-02 | 26 -0.158983693445606E-02 0.102827842465194E-02 0.248901581401768E-03 | 27 -0.750936533306025E-03 0.984088692755812E-03 -0.984089827053426E-03 | 28 0.921759275815037E-01 0.205733407649538E-01 -0.205733397283754E-01 | 29 -0.333127005558408E-03 0.313110888329664E-03 -0.313095115863939E-03 | 30 0.347086912334149E-02 0.210442057423219E-02 -0.210443844283825E-02 | 31 0.882879725029941E-03 0.208418303165997E-02 -0.106751919700564E-02 | 32 -0.158986206549507E-02 -0.248902383363043E-03 -0.102830191409512E-02 | 33 0.154742521622940E-01 0.725553987587181E-02 0.159524640298647E-01 | 34 0.153023507710134E-01 0.721062616514985E-02 -0.157186335328560E-01 | 35 0.822005345522988E-03 0.393721053617007E-03 -0.759406367080842E-03 | 36 0.821668363475575E-03 0.396386021188616E-03 0.745015815657828E-03 | 37 0.154742521854261E-01 -0.725553975933342E-02 -0.159524640872739E-01 | 38 0.153023508128909E-01 -0.721062642188215E-02 0.157186335043844E-01 | 39 0.822005381095199E-03 -0.393721141838825E-03 0.759406116376110E-03 | 40 0.821668200710541E-03 -0.396386158703600E-03 -0.745015820962112E-03 | 41 0.882879600236306E-03 -0.208418289145683E-02 0.106751900589079E-02 | 42 -0.158986204078682E-02 0.248901983332078E-03 0.102830211543367E-02 | 43 -0.333126696705165E-03 -0.313110793931048E-03 0.313095219052071E-03 | 44 0.347086928362134E-02 -0.210442051467750E-02 0.210443832591798E-02 | 45 -0.750936543122243E-03 -0.984088822529843E-03 0.984089702326008E-03 | 46 0.921759275057953E-01 -0.205733406901860E-01 0.205733397130290E-01 | 47 0.882880711498095E-03 -0.106751965996630E-02 0.208418527518500E-02 | 48 -0.158983699391666E-02 -0.102827833579573E-02 -0.248901868820534E-03 | 49 -0.141342197271045E-01 -0.712572799556691E-02 -0.712572833219360E-02 | 50 -0.630886549816681E-03 -0.394683687037636E-03 -0.394680989837239E-03 | 51 -0.140255172255999E-01 -0.694061325891731E-02 0.694061258011524E-02 | 52 -0.617646200158111E-03 -0.384832144389603E-03 0.384828839747274E-03 | 53 -0.140255171716257E-01 0.694061322418902E-02 -0.694061240963223E-02 | 54 -0.617646244728779E-03 0.384832472380865E-03 -0.384828863545267E-03 | 55 -0.141342198174051E-01 0.712572794547780E-02 0.712572840209360E-02 | 56 -0.630886425559134E-03 0.394683627491681E-03 0.394681027207359E-03 | 57 0.350241810236218E-02 -0.211268134589055E-02 -0.211269988006504E-02 | 58 -0.332166107230721E-03 -0.318842460534333E-03 -0.318828083630813E-03 | 59 -0.162140138713390E-02 0.257407664778293E-03 -0.106228619477633E-02 | 60 0.850193913050371E-03 -0.206592477084690E-02 -0.102385759302666E-02 | 61 -0.162137665977450E-02 -0.106226047420937E-02 0.257408972615875E-03 | 62 0.850194131377541E-03 -0.102385731524193E-02 -0.206592607395854E-02 | 63 0.940656257411107E-01 -0.223987652815166E-01 -0.223987634218606E-01 | 64 -0.772582469048027E-03 -0.100282886145243E-02 -0.100282849541995E-02 ------------------------------------ Start decomposition of the XC Energy ------------------------------------ X and C from original XC functional choice Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV X Energy : -301.919138817 Ha -8215.637774262 eV C Energy : -25.633833051 Ha -697.532087347 eV Total XC Energy : -327.552971868 Ha -8913.169861609 eV ------------------------------------ LDA X and C from self-consistent density X Energy LDA : -301.919138817 Ha -8215.637774262 eV C Energy LDA : -25.633833051 Ha -697.532087347 eV ------------------------------------ End decomposition of the XC Energy ------------------------------------ ------------------------------------------------------------ |------------------------------------------------------ | Final ELSI Output |------------------------------------------------------ | | Physical Properties | Number of electrons : 0.38400000E+03 | Number of spins : 1 | Number of k-points : 8 | Number of states : 384 | | Matrix Properties | Matrix format : BLACS_DENSE | Number of basis functions : 896 | Matrix sparsity : 0.19005600E-01 | | Computational Details | Parallel mode : MULTI_PROC | Number of MPI tasks : 32 | Solver requested : ELPA | Number of ELSI calls : 14 | |------------------------------------------------------ | ELSI Project (c) elsi-interchange.org |------------------------------------------------------ ------------------------------------------------------------------------------ Final output of selected total energy values: The following output summarizes some interesting total energy values at the end of a run (AFTER all relaxation, molecular dynamics, etc.). | Total energy of the DFT / Hartree-Fock s.c.f. calculation : -65822.412312309 eV | Final zero-broadening corrected energy (caution - metals only) : -65822.412312309 eV | For reference only, the value of 1 Hartree used in FHI-aims is : 27.211384500 eV | For reference only, the overall average (free atom contribution | + realspace contribution) of the electrostatic potential after | s.c.f. convergence is : -20.604082319 eV Before relying on these values, please be sure to understand exactly which total energy value is referred to by a given number. Different objects may all carry the same name 'total energy'. Definitions: Total energy of the DFT / Hartree-Fock s.c.f. calculation: | Note that this energy does not include ANY quantities calculated after the | s.c.f. cycle, in particular not ANY RPA, MP2, etc. many-body perturbation terms. Final zero-broadening corrected energy: | For metallic systems only, a broadening of the occupation numbers at the Fermi | level can be extrapolated back to zero broadening by an electron-gas inspired | formula. For all systems that are not real metals, this value can be | meaningless and should be avoided. ------------------------------------------------------------------------------ Methods described in the following list of references were used in this FHI-aims run. If you publish the results, please make sure to cite these reference if they apply. FHI-aims is an academic code, and for our developers (often, Ph.D. students and postdocs), scientific credit in the community is essential. Thank you for helping us! For any use of FHI-aims, please cite: Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler 'Ab initio molecular simulations with numeric atom-centered orbitals' Computer Physics Communications 180, 2175-2196 (2009) http://dx.doi.org/10.1016/j.cpc.2009.06.022 The provided symmetry information was generated with SPGlib: Atsushi Togo, Yusuke Seto, Dimitar Pashov SPGlib 1.7.3 obtained from http://spglib.sourceforge.net Copyright (C) 2008 Atsushi Togo The ELSI infrastructure was used in your run to solve the Kohn-Sham electronic structure. Please check out http://elsi-interchange.org to learn more. If scalability is important for your project, please acknowledge ELSI by citing: V. W-z. Yu, F. Corsetti, A. Garcia, W. P. Huhn, M. Jacquelin, W. Jia, B. Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, A. Vazquez-Mayagoitia, C. Yang, H. Yang, and V. Blum 'ELSI: A unified software interface for Kohn-Sham electronic structure solvers' Computer Physics Communications 222, 267-285 (2018). http://dx.doi.org/10.1016/j.cpc.2017.09.007 For the real-space grid partitioning and parallelization used in this calculation, please cite: Ville Havu, Volker Blum, Paula Havu, and Matthias Scheffler, 'Efficient O(N) integration for all-electron electronic structure calculation' 'using numerically tabulated basis functions' Journal of Computational Physics 228, 8367-8379 (2009). http://dx.doi.org/10.1016/j.jcp.2009.08.008 Of course, there are many other important community references, e.g., those cited in the above references. Our list is limited to references that describe implementations in the FHI-aims code. The reason is purely practical (length of this list) - please credit others as well. ------------------------------------------------------------ Leaving FHI-aims. Date : 20200128, Time : 143227.388 Computational steps: | Number of self-consistency cycles : 13 | Number of SCF (re)initializations : 1 Detailed time accounting : max(cpu_time) wall_clock(cpu1) | Total time : 134.682 s 136.761 s | Preparation time : 0.100 s 0.444 s | Boundary condition initalization : 0.466 s 0.479 s | Grid partitioning : 0.317 s 0.556 s | Preloading free-atom quantities on grid : 0.004 s 0.004 s | Free-atom superposition energy : 0.290 s 0.293 s | Total time for integrations : 39.673 s 39.682 s | Total time for solution of K.-S. equations : 2.397 s 2.449 s | Total time for density & force components : 56.126 s 56.163 s | Total time for mixing & preconditioning : 4.952 s 4.975 s | Total time for Hartree multipole update : 0.057 s 0.059 s | Total time for Hartree multipole sum : 25.865 s 25.881 s | Total time for total energy evaluation : 0.010 s 0.021 s Partial memory accounting: | Residual value for overall tracked memory usage across tasks: 0.000000 MB (should be 0.000000 MB) | Peak values for overall tracked memory usage: | Minimum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Maximum: 79.844 MB (on task 0 after allocating temp_ham_ovlp) | Average: 79.844 MB | Largest tracked array allocation: | Minimum: 21.654 MB (overlap_matrix on task 0) | Maximum: 21.654 MB (overlap_matrix on task 0) | Average: 21.654 MB Note: These values currently only include a subset of arrays which are explicitly tracked. The "true" memory usage will be greater. Have a nice day. ------------------------------------------------------------ phonopy-2.13.1/example/diamond-FHI-aims/disp-001/control.in000066400000000000000000000047471420207747400231630ustar00rootroot00000000000000xc pw-lda k_grid 2 2 2 compute_forces .true. ################################################################################ # # FHI-aims code project # VB, Fritz-Haber Institut, 2009 # # Suggested "light" defaults for C atom (to be pasted into control.in file) # Be sure to double-check any results obtained with these settings for post-processing, # e.g., with the "tight" defaults and larger basis sets. # ################################################################################ species C # global species definitions nucleus 6 mass 12.0107 # l_hartree 4 # cut_pot 3.5 1.5 1.0 basis_dep_cutoff 1e-4 # radial_base 34 5.0 radial_multiplier 1 angular_grids specified division 0.3326 50 division 0.5710 110 division 0.7727 194 division 0.8772 302 # division 0.9334 434 # division 0.9625 590 # division 0.9924 770 # division 1.0230 974 # division 1.4589 1202 # outer_grid 974 outer_grid 302 ################################################################################ # # Definition of "minimal" basis # ################################################################################ # valence basis states valence 2 s 2. valence 2 p 2. # ion occupancy ion_occ 2 s 1. ion_occ 2 p 1. ################################################################################ # # Suggested additional basis functions. For production calculations, # uncomment them one after another (the most important basis functions are # listed first). # # Constructed for dimers: 1.0 A, 1.25 A, 1.5 A, 2.0 A, 3.0 A # ################################################################################ # "First tier" - improvements: -1214.57 meV to -155.61 meV hydro 2 p 1.7 hydro 3 d 6 hydro 2 s 4.9 # "Second tier" - improvements: -67.75 meV to -5.23 meV # hydro 4 f 9.8 # hydro 3 p 5.2 # hydro 3 s 4.3 # hydro 5 g 14.4 # hydro 3 d 6.2 # "Third tier" - improvements: -2.43 meV to -0.60 meV # hydro 2 p 5.6 # hydro 2 s 1.4 # hydro 3 d 4.9 # hydro 4 f 11.2 # "Fourth tier" - improvements: -0.39 meV to -0.18 meV # hydro 2 p 2.1 # hydro 5 g 16.4 # hydro 4 d 13.2 # hydro 3 s 13.6 # hydro 4 f 17.6 # Further basis functions - improvements: -0.08 meV and below # hydro 3 s 2 # hydro 3 p 6 # hydro 4 d 20 phonopy-2.13.1/example/diamond-FHI-aims/disp-001/geometry.in000066400000000000000000000104411420207747400233220ustar00rootroot00000000000000# geometry.in for FHI-aims # | generated by phonopy.FHIaims.write_aims() lattice_vector 7.1235442500000001 0.0000000000000000 0.0000000000000000 lattice_vector 0.0000000000000000 7.1235442500000001 0.0000000000000000 lattice_vector 0.0000000000000000 0.0000000000000000 7.1235442500000001 atom 0.0100000000000000 0.0000000000000000 0.0000000000000000 C atom 3.5617721250000001 0.0000000000000000 0.0000000000000000 C atom 0.0000000000000000 3.5617721250000001 0.0000000000000000 C atom 3.5617721250000001 3.5617721250000001 0.0000000000000000 C atom 0.0000000000000000 0.0000000000000000 3.5617721250000001 C atom 3.5617721250000001 0.0000000000000000 3.5617721250000001 C atom 0.0000000000000000 3.5617721250000001 3.5617721250000001 C atom 3.5617721250000001 3.5617721250000001 3.5617721250000001 C atom 0.8904430312500000 0.8904430312500000 0.8904430312500000 C atom 4.4522151562500003 0.8904430312500000 0.8904430312500000 C atom 0.8904430312500000 4.4522151562500003 0.8904430312500000 C atom 4.4522151562500003 4.4522151562500003 0.8904430312500000 C atom 0.8904430312500000 0.8904430312500000 4.4522151562500003 C atom 4.4522151562500003 0.8904430312500000 4.4522151562500003 C atom 0.8904430312500000 4.4522151562500003 4.4522151562500003 C atom 4.4522151562500003 4.4522151562500003 4.4522151562500003 C atom 1.7808860625000000 1.7808860625000000 0.0000000000000000 C atom 5.3426581874999997 1.7808860625000000 0.0000000000000000 C atom 1.7808860625000000 5.3426581874999997 0.0000000000000000 C atom 5.3426581874999997 5.3426581874999997 0.0000000000000000 C atom 1.7808860625000000 1.7808860625000000 3.5617721250000001 C atom 5.3426581874999997 1.7808860625000000 3.5617721250000001 C atom 1.7808860625000000 5.3426581874999997 3.5617721250000001 C atom 5.3426581874999997 5.3426581874999997 3.5617721250000001 C atom 2.6713290937499998 2.6713290937499998 0.8904430312500000 C atom 6.2331012187499999 2.6713290937499998 0.8904430312500000 C atom 2.6713290937499998 6.2331012187499999 0.8904430312500000 C atom 6.2331012187499999 6.2331012187499999 0.8904430312500000 C atom 2.6713290937499998 2.6713290937499998 4.4522151562500003 C atom 6.2331012187499999 2.6713290937499998 4.4522151562500003 C atom 2.6713290937499998 6.2331012187499999 4.4522151562500003 C atom 6.2331012187499999 6.2331012187499999 4.4522151562500003 C atom 1.7808860625000000 0.0000000000000000 1.7808860625000000 C atom 5.3426581874999997 0.0000000000000000 1.7808860625000000 C atom 1.7808860625000000 3.5617721250000001 1.7808860625000000 C atom 5.3426581874999997 3.5617721250000001 1.7808860625000000 C atom 1.7808860625000000 0.0000000000000000 5.3426581874999997 C atom 5.3426581874999997 0.0000000000000000 5.3426581874999997 C atom 1.7808860625000000 3.5617721250000001 5.3426581874999997 C atom 5.3426581874999997 3.5617721250000001 5.3426581874999997 C atom 2.6713290937499998 0.8904430312500000 2.6713290937499998 C atom 6.2331012187499999 0.8904430312500000 2.6713290937499998 C atom 2.6713290937499998 4.4522151562500003 2.6713290937499998 C atom 6.2331012187499999 4.4522151562500003 2.6713290937499998 C atom 2.6713290937499998 0.8904430312500000 6.2331012187499999 C atom 6.2331012187499999 0.8904430312500000 6.2331012187499999 C atom 2.6713290937499998 4.4522151562500003 6.2331012187499999 C atom 6.2331012187499999 4.4522151562500003 6.2331012187499999 C atom 0.0000000000000000 1.7808860625000000 1.7808860625000000 C atom 3.5617721250000001 1.7808860625000000 1.7808860625000000 C atom 0.0000000000000000 5.3426581874999997 1.7808860625000000 C atom 3.5617721250000001 5.3426581874999997 1.7808860625000000 C atom 0.0000000000000000 1.7808860625000000 5.3426581874999997 C atom 3.5617721250000001 1.7808860625000000 5.3426581874999997 C atom 0.0000000000000000 5.3426581874999997 5.3426581874999997 C atom 3.5617721250000001 5.3426581874999997 5.3426581874999997 C atom 0.8904430312500000 2.6713290937499998 2.6713290937499998 C atom 4.4522151562500003 2.6713290937499998 2.6713290937499998 C atom 0.8904430312500000 6.2331012187499999 2.6713290937499998 C atom 4.4522151562500003 6.2331012187499999 2.6713290937499998 C atom 0.8904430312500000 2.6713290937499998 6.2331012187499999 C atom 4.4522151562500003 2.6713290937499998 6.2331012187499999 C atom 0.8904430312500000 6.2331012187499999 6.2331012187499999 C atom 4.4522151562500003 6.2331012187499999 6.2331012187499999 C phonopy-2.13.1/example/diamond-FHI-aims/geometry.in000066400000000000000000000017421420207747400220710ustar00rootroot00000000000000#======================================================= # FHI-aims file: geometry.in # Created using the Atomic Simulation Environment (ASE) # Tue Jan 28 14:12:55 2020 #======================================================= lattice_vector 3.5617721250000001 0.0000000000000000 0.0000000000000000 lattice_vector 0.0000000000000000 3.5617721250000001 0.0000000000000000 lattice_vector 0.0000000000000000 0.0000000000000000 3.5617721250000001 atom_frac 0.0000000000000000 0.0000000000000000 0.0000000000000000 C atom_frac 0.2500000000000000 0.2500000000000000 0.2500000000000000 C atom_frac 0.5000000000000000 0.5000000000000000 0.0000000000000000 C atom_frac 0.7499999999999999 0.7499999999999999 0.2500000000000000 C atom_frac 0.5000000000000000 0.0000000000000000 0.5000000000000000 C atom_frac 0.7499999999999999 0.2500000000000000 0.7499999999999999 C atom_frac 0.0000000000000000 0.5000000000000000 0.5000000000000000 C atom_frac 0.2500000000000000 0.7499999999999999 0.7499999999999999 C phonopy-2.13.1/example/diamond-dftb/000077500000000000000000000000001420207747400172645ustar00rootroot00000000000000phonopy-2.13.1/example/diamond-dftb/README000066400000000000000000000013101420207747400201370ustar00rootroot00000000000000This is an example of the use of the DFTB+ interface. An input is given in the dftb_in.hsd file along with the conventional unit cell in geo.gen. This example also requires the pbc-0-3 Slater-Koster parameteters for carbon (https://www.dftb.org/parameters/download/pbc/pbc-0-3-cc/). 1) Create the (one) displaced supercell structure(s): phonopy -d --dim="4 4 4" --dftb+ 2) Run the supercell input with dftb+. This has been pre-calculated with DFTB+ version 18.2, with the required data stored in the file results.tag. 3) Collect the forces: phonopy -f results.tag --dftb+ ... 4) Calculate phonon dispersion data into band.yaml and save band.pdf: phonopy --dftb+ --dim="4 4 4" -p -s band.conf phonopy-2.13.1/example/diamond-dftb/band.conf000066400000000000000000000003571420207747400210440ustar00rootroot00000000000000BAND = 0 0 0 1/2 0 1/2 1/2 1/4 3/4 3/8 3/8 3/4 0 0 0 1/2 1/2 1/2 5/8 1/4 5/8 1/2 1/4 3/4 1/2 1/2 1/2 3/8 3/8 3/4, 5/8 1/4 5/8 1/2 0 1/2 BAND_LABELS = $\Gamma$ X W K $\Gamma$ L U W L K:U X BAND_POINTS = 101 phonopy-2.13.1/example/diamond-dftb/dftb_in.hsd000066400000000000000000000020511420207747400213670ustar00rootroot00000000000000# Input for DFTB+ diamond primitive cell example, see # https://www.dftbplus.org/ for details of code useage Geometry = GenFormat { # geometry input file <<< geo.genS-001 } Hamiltonian = DFTB { SCC = No # non-self-consistent, as diamond MaxAngularMomentum = { C = "p" # s and p functions, read parameter file for details } # local location of Slater-Koster parameter data files. # These are available at https://www.dftb.org/parameters SlaterKosterFiles = Type2FileNames { Separator = "-" Suffix = ".skf" } # Example uses a fairly large supercell, so not many k-points are included KPointsAndWeights = SupercellFolding { 2 0 0 0 2 0 0 0 2 0.5 0.5 0.5 } } Options = { # Required options for storing data needed by phonopy WriteResultsTag = Yes } ParserOptions = { # input parser version for DFTB+ 18.2, but this is backward # compatible ParserVersion = 6 } Analysis = { # required option for phonopy CalculateForces = Yes } phonopy-2.13.1/example/diamond-dftb/geo.gen000066400000000000000000000014411420207747400205310ustar00rootroot00000000000000 8 F C 1 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2 1 0.2500000000E+00 0.2500000000E+00 0.2500000000E+00 3 1 0.5000000000E+00 0.5000000000E+00 0.0000000000E+00 4 1 0.7500000000E+00 0.7500000000E+00 0.2500000000E+00 5 1 0.5000000000E+00 0.0000000000E+00 0.5000000000E+00 6 1 0.7500000000E+00 0.2500000000E+00 0.7500000000E+00 7 1 0.0000000000E+00 0.5000000000E+00 0.5000000000E+00 8 1 0.2500000000E+00 0.7500000000E+00 0.7500000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.3561772125E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.3561772125E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.3561772125E+01 phonopy-2.13.1/example/diamond-dftb/results.tag000066400000000000000000003036151420207747400214720ustar00rootroot00000000000000mermin_energy :real:0: -0.892510758593478E+003 total_energy :real:0: -0.892510758593478E+003 extrapolated0_energy:real:0: -0.892510758593478E+003 forces :real:2:3,512 -0.106802986825402E-001 -0.662983567424753E-012 -0.612422722006227E-012 0.769506072558244E-005 -0.552541791432942E-012 0.645321140400352E-012 0.631176379283589E-007 -0.549450229572609E-012 -0.586899344537344E-012 0.762634840770798E-005 0.136200416978671E-011 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-0.691362027183118E-006 -0.527049788112688E-005 -0.131025263971907E-007 -0.211903331437391E-006 -0.377797157435911E-005 0.244535075299979E-006 0.561781837715714E-007 0.112136680750829E-003 -0.433394867771497E-007 0.232579513426145E-007 0.270253953771338E-006 0.587056629974825E-007 -0.691362091576053E-006 -0.527049787102385E-005 -0.131025604810375E-007 -0.211903241620348E-006 0.222136972040954E-002 -0.241470016260070E-005 0.204774767698090E-006 -0.150146189681344E-005 phonopy-2.13.1/get_nanoversion.sh000077500000000000000000000006011420207747400170350ustar00rootroot00000000000000#!/bin/bash br=`git rev-parse HEAD` echo $br read o u f <<< `git remote -v |grep origin |grep fetch` echo "Repo: $o $u $br" git describe --tags --dirty TD=`mktemp -d` WD=`pwd` git branch git clone $u $TD cd $TD git checkout $br echo $u $br git describe --tags --dirty | sed -e 's/\([.0-9]*\)-\(.*\)-g.*/\2/' -e 's/^[vr]//g' -e 's/rc-//g' > $WD/__nanoversion__.txt cd $WD rm -rf "$TD" phonopy-2.13.1/phonopy/000077500000000000000000000000001420207747400147755ustar00rootroot00000000000000phonopy-2.13.1/phonopy/__init__.py000066400000000000000000000035431420207747400171130ustar00rootroot00000000000000"""Phonon calculation code: Phonopy.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. from phonopy.api_gruneisen import PhonopyGruneisen # noqa F401 from phonopy.api_phonopy import Phonopy # noqa F401 from phonopy.api_qha import PhonopyQHA # noqa F401 from phonopy.cui.load import load # noqa F401 from phonopy.version import __version__ # noqa F401 phonopy-2.13.1/phonopy/api_gruneisen.py000066400000000000000000000144751420207747400202120ustar00rootroot00000000000000"""API of mode Grueneisen parameter calculation.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. from phonopy.gruneisen.band_structure import GruneisenBandStructure from phonopy.gruneisen.mesh import GruneisenMesh class PhonopyGruneisen: """Class to calculate mode Grueneisen parameters.""" def __init__(self, phonon, phonon_plus, phonon_minus, delta_strain=None): """Init method. Parameters ---------- phonon, phonon_plus, phonon_minus : Phonopy Phonopy instances of the same crystal with differet volumes, V_0, V_0 + dV, V_0 - dV. delta_strain : float, optional Default is None, which gives dV / V_0. """ self._phonon = phonon self._phonon_plus = phonon_plus self._phonon_minus = phonon_minus self._delta_strain = delta_strain self._mesh = None self._band_structure = None def get_phonon(self): """Return Phonopy class instance at dV=0.""" return self._phonon def set_mesh( self, mesh, shift=None, is_time_reversal=True, is_gamma_center=False, is_mesh_symmetry=True, ): """Set sampling mesh.""" for phonon in (self._phonon, self._phonon_plus, self._phonon_minus): if phonon.dynamical_matrix is None: print("Warning: Dynamical matrix has not yet built.") return False symmetry = phonon.primitive_symmetry rotations = symmetry.pointgroup_operations self._mesh = GruneisenMesh( self._phonon.dynamical_matrix, self._phonon_plus.dynamical_matrix, self._phonon_minus.dynamical_matrix, mesh, delta_strain=self._delta_strain, shift=shift, is_time_reversal=is_time_reversal, is_gamma_center=is_gamma_center, is_mesh_symmetry=is_mesh_symmetry, rotations=rotations, factor=self._phonon.unit_conversion_factor, ) return True def get_mesh(self): """Return mode Grueneisen parameters calculated on sampling mesh.""" if self._mesh is None: return None else: return ( self._mesh.get_qpoints(), self._mesh.get_weights(), self._mesh.get_frequencies(), self._mesh.get_eigenvectors(), self._mesh.get_gruneisen(), ) def write_yaml_mesh(self): """Write mesh sampling calculation results to file in yaml.""" self._mesh.write_yaml() def write_hdf5_mesh(self): """Write mesh sampling calculation results to file in hdf5.""" self._mesh.write_hdf5() def plot_mesh( self, cutoff_frequency=None, color_scheme=None, marker="o", markersize=None ): """Return pyplot of mesh sampling calculation results.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._mesh.plot( plt, cutoff_frequency=cutoff_frequency, color_scheme=color_scheme, marker=marker, markersize=markersize, ) return plt def set_band_structure(self, bands): """Set band structure paths.""" self._band_structure = GruneisenBandStructure( bands, self._phonon.dynamical_matrix, self._phonon_plus.dynamical_matrix, self._phonon_minus.dynamical_matrix, delta_strain=self._delta_strain, factor=self._phonon.unit_conversion_factor, ) def get_band_structure(self): """Return band structure calculation results.""" band = self._band_structure return ( band.get_qpoints(), band.get_distances(), band.get_frequencies(), band.get_eigenvectors(), band.get_gruneisen(), ) def write_yaml_band_structure(self): """Write band structure calculation results to file in yaml.""" self._band_structure.write_yaml() def plot_band_structure(self, epsilon=1e-4, color_scheme=None): """Return pyplot of band structure calculation results.""" import matplotlib.pyplot as plt fig, axarr = plt.subplots(2, 1) for ax in axarr: ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._band_structure.plot(axarr, epsilon=epsilon, color_scheme=color_scheme) return plt phonopy-2.13.1/phonopy/api_phonopy.py000066400000000000000000003635561420207747400177160ustar00rootroot00000000000000"""Phonopy class.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import textwrap import warnings import numpy as np from phonopy.harmonic.displacement import ( directions_to_displacement_dataset, get_least_displacements, get_random_displacements_dataset, ) from phonopy.harmonic.dynamical_matrix import get_dynamical_matrix from phonopy.harmonic.force_constants import cutoff_force_constants from phonopy.harmonic.force_constants import get_fc2 as get_phonopy_fc2 from phonopy.harmonic.force_constants import ( set_tensor_symmetry_PJ, show_drift_force_constants, symmetrize_compact_force_constants, symmetrize_force_constants, ) from phonopy.interface.calculator import get_default_physical_units from phonopy.interface.fc_calculator import get_fc2 from phonopy.interface.phonopy_yaml import PhonopyYaml from phonopy.phonon.animation import write_animation from phonopy.phonon.band_structure import BandStructure, get_band_qpoints_by_seekpath from phonopy.phonon.dos import ProjectedDos, TotalDos from phonopy.phonon.group_velocity import GroupVelocity from phonopy.phonon.irreps import IrReps from phonopy.phonon.mesh import IterMesh, Mesh from phonopy.phonon.modulation import Modulation from phonopy.phonon.moment import PhononMoment from phonopy.phonon.qpoints import QpointsPhonon from phonopy.phonon.random_displacements import RandomDisplacements from phonopy.phonon.thermal_displacement import ( ThermalDisplacementMatrices, ThermalDisplacements, ) from phonopy.phonon.thermal_properties import ThermalProperties from phonopy.spectrum.dynamic_structure_factor import DynamicStructureFactor from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import ( Primitive, get_primitive, get_primitive_matrix, get_supercell, guess_primitive_matrix, shape_supercell_matrix, ) from phonopy.structure.dataset import forces_in_dataset, get_displacements_and_forces from phonopy.structure.grid_points import length2mesh from phonopy.structure.symmetry import Symmetry, symmetrize_borns_and_epsilon from phonopy.units import VaspToTHz from phonopy.version import __version__ class Phonopy: """Phonopy main API given as a class. Attributes ---------- version : str unitcell : PhonopyAtoms primitive : Primitive supercell : Supercell symmetry : Symmetry Symmetry of supercell. primitive_symmetry : Symmetry Symmetry of primitive cell. supercell_matrix : ndarray shape=(3, 3), dtype='intc', order='C'. primitive_matrix : ndarray shape=(3, 3), dtype='double', order='C'. unit_conversion_factor : float Phonon frequency unit conversion factor. calculator : str dataset : dict displacements : ndarray or list of list (getter) and array-like (setter). forces : ndarray (getter) or array_like (setter). force_constants : ndarray (getter) and array_like (setter). nac_params : dict supercells_with_displacements : list of PhonopyAtoms. dynamical_matrix : DynamicalMatrix qpoints : QpointsPhonon band_structure : BandStructure mesh : Mesh or IterMesh thermal_properties : ThermalProperties thermal_displacements : ThermalDisplacements thermal_displacement_matrix : ThermalDisplacementMatrices random_displacements : RandomDisplacements dynamic_structure_factor : DynamicStructureFactor. irreps : IrReps moment : PhononMoment total_dos : TotalDos """ def __init__( self, unitcell, supercell_matrix=None, primitive_matrix=None, nac_params=None, factor=VaspToTHz, frequency_scale_factor=None, dynamical_matrix_decimals=None, force_constants_decimals=None, group_velocity_delta_q=None, symprec=1e-5, is_symmetry=True, store_dense_svecs=False, calculator=None, use_lapack_solver=False, log_level=0, ): """Init Phonopy API.""" self._symprec = symprec self._factor = factor self._frequency_scale_factor = frequency_scale_factor self._is_symmetry = is_symmetry self._calculator = calculator self._store_dense_svecs = store_dense_svecs self._use_lapack_solver = use_lapack_solver self._log_level = log_level # Create supercell and primitive cell self._unitcell = PhonopyAtoms(atoms=unitcell) self._supercell_matrix = self._shape_supercell_matrix(supercell_matrix) if isinstance(primitive_matrix, str): self._primitive_matrix = self._set_primitive_matrix(primitive_matrix) elif primitive_matrix is not None: self._primitive_matrix = np.array( primitive_matrix, dtype="double", order="c" ) else: self._primitive_matrix = None self._supercell = None self._primitive = None self._build_supercell() self._build_primitive_cell() # Set supercell and primitive symmetry self._symmetry = None self._primitive_symmetry = None self._search_symmetry() self._search_primitive_symmetry() # displacements self._displacement_dataset = {"natom": len(self._supercell)} self._supercells_with_displacements = None # set_force_constants or set_forces self._force_constants = None self._force_constants_decimals = force_constants_decimals # set_dynamical_matrix self._dynamical_matrix = None self._nac_params = nac_params self._dynamical_matrix_decimals = dynamical_matrix_decimals # set_band_structure self._band_structure = None # set_mesh self._mesh = None # set_tetrahedron_method self._tetrahedron_method = None # set_thermal_properties self._thermal_properties = None # set_thermal_displacements self._thermal_displacements = None # set_thermal_displacement_matrices self._thermal_displacement_matrices = None # set_dynamic_structure_factor self._dynamic_structure_factor = None # set_partial_DOS self._pdos = None # set_total_DOS self._total_dos = None # set_modulation self._modulation = None # set_character_table self._irreps = None # set_group_velocity self._group_velocity = None self._gv_delta_q = group_velocity_delta_q @property def version(self): """Return phonopy release version number. str Phonopy release version number """ return __version__ def get_version(self): """Return phonopy release version number.""" warnings.warn( "Phonopy.get_version() is deprecated." "Use Phonopy.version attribute.", DeprecationWarning, ) return self.version @property def primitive(self) -> Primitive: """Return primitive cell. Primitive Primitive cell. """ return self._primitive def get_primitive(self): """Return primitive cell.""" warnings.warn( "Phonopy.get_primitive() is deprecated." "Use Phonopy.primitive attribute.", DeprecationWarning, ) return self.primitive @property def unitcell(self): """Return input unit cell. PhonopyAtoms Input unit cell. """ return self._unitcell def get_unitcell(self): """Return input unit cell.""" warnings.warn( "Phonopy.get_unitcell() is deprecated." "Use Phonopy.unitcell attribute.", DeprecationWarning, ) return self.unitcell def set_unitcell(self, unitcell): """Set input unit cell.""" warnings.warn( "Phonopy.set_unitcell() is deprecated." "No way to set unit cell will be provided.", DeprecationWarning, ) self._unitcell = unitcell self._build_supercell() self._build_primitive_cell() self._search_symmetry() self._search_primitive_symmetry() self._displacement_dataset = None @property def supercell(self): """Return supercell. Supercell Supercell. """ return self._supercell def get_supercell(self): """Return supercell.""" warnings.warn( "Phonopy.get_supercell() is deprecated." "Use Phonopy.supercell attribute.", DeprecationWarning, ) return self.supercell @property def symmetry(self): """Return symmetry of supercell. Symmetry Symmetry of supercell. """ return self._symmetry def get_symmetry(self): """Return symmetry of supercell.""" warnings.warn( "Phonopy.get_symmetry() is deprecated." "Use Phonopy.symmetry attribute.", DeprecationWarning, ) return self.symmetry @property def primitive_symmetry(self): """Return symmetry of primitive cell. Symmetry Symmetry of primitive cell. """ return self._primitive_symmetry def get_primitive_symmetry(self): """Return symmetry of primitive cell.""" warnings.warn( "Phonopy.get_primitive_symmetry() is deprecated." "Use Phonopy.primitive_symmetry attribute.", DeprecationWarning, ) return self.primitive_symmetry @property def supercell_matrix(self): """Return transformation matrix to supercell cell from unit cell. ndarray Supercell matrix with respect to unit cell. shape=(3, 3), dtype='intc', order='C'. """ return self._supercell_matrix def get_supercell_matrix(self): """Return transformation matrix to supercell cell from unit cell.""" warnings.warn( "Phonopy.get_supercell_matrix() is deprecated." "Use Phonopy.supercell_matrix attribute.", DeprecationWarning, ) return self.supercell_matrix @property def primitive_matrix(self): """Return transformation matrix to primitive cell from unit cell. ndarray Primitive matrix with respect to unit cell. shape=(3, 3), dtype='double', order='C'. """ return self._primitive_matrix def get_primitive_matrix(self): """Return transformation matrix to primitive cell from unit cell.""" warnings.warn( "Phonopy.get_primitive_matrix() is deprecated." "Use Phonopy.primitive_matrix attribute.", DeprecationWarning, ) return self.primitive_matrix @property def unit_conversion_factor(self): """Return phonon frequency unit conversion factor. float Phonon frequency unit conversion factor. This factor converts sqrt(//)/2pi/1e12 to the other favorite phonon frequency unit. Normally this factor is recommended to be that converts to THz (ordinary frequency) to calculate a variety of phonon properties that assumes that input phonon frequencies have THz unit. """ return self._factor def get_unit_conversion_factor(self): """Return phonon frequency unit conversion factor.""" warnings.warn( "Phonopy.get_unit_conversion_factor() is deprecated." "Use Phonopy.unit_conversion_factor attribute.", DeprecationWarning, ) return self.unit_conversion_factor @property def calculator(self): """Return calculator name. str Calculator name such as 'vasp', 'qe', etc. """ return self._calculator @property def dataset(self): """Return dataset to store displacements and forces. Dataset containing information of displacements in supercells. This optionally contains forces of respective supercells. dataset : dict The format can be either one of two types Type 1. One atomic displacement in each supercell: {'natom': number of atoms in supercell, 'first_atoms': [ {'number': atom index of displaced atom, 'displacement': displacement in Cartesian coordinates, 'forces': forces on atoms in supercell}, {...}, ...]} Elements of the list accessed by 'first_atoms' corresponds to each displaced supercell. Each displaced supercell contains only one displacement. dict['first_atoms']['forces'] gives atomic forces in each displaced supercell. Type 2. All atomic displacements in each supercell: {'displacements': ndarray, dtype='double', order='C', shape=(supercells, natom, 3) 'forces': ndarray, dtype='double',, order='C', shape=(supercells, natom, 3)} To set in type 2, displacements and forces can be given by numpy array with different shape but that can be reshaped to (supercells, natom, 3). """ return self._displacement_dataset @dataset.setter def dataset(self, dataset): if dataset is None: self._displacement_dataset = None elif "first_atoms" in dataset: self._displacement_dataset = dataset elif "displacements" in dataset: self._displacement_dataset = {} self.displacements = dataset["displacements"] if "forces" in dataset: self.forces = dataset["forces"] else: raise RuntimeError("Data format of dataset is wrong.") self._supercells_with_displacements = None @property def displacement_dataset(self): """Return dataset to store displacements and forces.""" warnings.warn( "Phonopy.displacement_dataset attribute is deprecated." "Use Phonopy.dataset attribute.", DeprecationWarning, ) return self.dataset def get_displacement_dataset(self): """Return dataset to store displacements and forces.""" warnings.warn( "Phonopy.get_displacement_dataset() is deprecated." "Use Phonopy.dataset attribute.", DeprecationWarning, ) return self.dataset def set_displacement_dataset(self, displacement_dataset): """Set displacements.""" warnings.warn( "Phonopy.set_displacement_dataset() is deprecated." "Use Phonopy.dataset attribute.", DeprecationWarning, ) self.dataset = displacement_dataset @property def displacements(self): """Getter and setter of displacements in supercells. There are two types of displacement dataset. See the docstring of dataset about types 1 and 2 for the displacement dataset formats. Displacements set returned depends on either type-1 or type-2 as follows: Type-1, List of list The internal list has 4 elements such as [32, 0.01, 0.0, 0.0]]. The first element is the supercell atom index starting with 0. The remaining three elements give the displacement in Cartesian coordinates. Type-2, array_like Displacements of all atoms of all supercells in Cartesian coordinates. shape=(supercells, natom, 3) dtype='double' To set displacements set, only type-2 datast case is allowed. displacemens : array_like Atomic displacements of all atoms of all supercells. Only all displacements in each supercell case (type-2) is supported. shape=(supercells, natom, 3), dtype='double', order='C' """ disps = [] if "first_atoms" in self._displacement_dataset: for disp in self._displacement_dataset["first_atoms"]: x = disp["displacement"] disps.append([disp["number"], x[0], x[1], x[2]]) elif "displacements" in self._displacement_dataset: disps = self._displacement_dataset["displacements"] return disps @displacements.setter def displacements(self, displacements): disp = np.array(displacements, dtype="double", order="C") if disp.ndim != 3 or disp.shape[1:] != (len(self._supercell), 3): raise RuntimeError("Array shape of displacements is incorrect.") if "first_atoms" in self._displacement_dataset: raise RuntimeError("This displacement format is not supported.") self._displacement_dataset["displacements"] = disp def get_displacements(self): """Return displacements in supercells.""" warnings.warn( "Phonopy.get_displacements() is deprecated." "Use Phonopy.displacements attribute.", DeprecationWarning, ) return self.displacements @property def force_constants(self): """Getter and setter of supercell force constants. Force constants matrix. ndarray to get There are two shapes: full: shape=(atoms in supercell, atoms in supercell, 3, 3) compact: shape=(atoms in primitive cell, atoms in supercell, 3, 3) dtype='double', order='C' array_like to set If this is given in own condiguous ndarray with order='C' and dtype='double', internal copy of data is avoided. Therefore some computational resources are saved. shape=(atoms in supercell, atoms in supercell, 3, 3), dtype='double' """ return self._force_constants @force_constants.setter def force_constants(self, force_constants): if type(force_constants) is np.ndarray: fc_shape = force_constants.shape if fc_shape[0] != fc_shape[1]: if len(self._primitive) != fc_shape[0]: msg = ( "Force constants shape disagrees with crystal " "structure setting. This may be due to " "PRIMITIVE_AXIS." ) raise RuntimeError(msg) self._force_constants = force_constants if self._primitive.masses is not None: self._set_dynamical_matrix() def get_force_constants(self): """Return supercell force constants.""" warnings.warn( "Phonopy.get_force_constants() is deprecated." "Use Phonopy.force_constants attribute.", DeprecationWarning, ) return self.force_constants def set_force_constants(self, force_constants, show_drift=True): """Set force constants.""" warnings.warn( "Phonopy.set_force_constants() is deprecated." "Use Phonopy.force_constants attribute.", DeprecationWarning, ) self.force_constants = force_constants if show_drift and self._log_level: show_drift_force_constants(self._force_constants, primitive=self._primitive) def set_force_constants_zero_with_radius(self, cutoff_radius): """Set zero to force constants within cutoff radius.""" cutoff_force_constants( self._force_constants, self._supercell, self._primitive, cutoff_radius, symprec=self._symprec, ) if self._primitive.masses is not None: self._set_dynamical_matrix() @property def forces(self): """Return forces of supercells. ndarray to get and array_like to set A set of atomic forces in displaced supercells. The order of displaced supercells has to match with that in displacement dataset. shape=(supercells with displacements, atoms in supercell, 3) dtype='double', order='C' [[[f_1x, f_1y, f_1z], [f_2x, f_2y, f_2z], ...], # first supercell [[f_1x, f_1y, f_1z], [f_2x, f_2y, f_2z], ...], # second supercell ... ] """ if "forces" in self._displacement_dataset: return self._displacement_dataset["forces"] elif "first_atoms" in self._displacement_dataset: forces = [] for disp in self._displacement_dataset["first_atoms"]: if "forces" in disp: forces.append(disp["forces"]) if forces: return np.array(forces, dtype="double", order="C") else: None else: return None @forces.setter def forces(self, sets_of_forces): if "first_atoms" in self._displacement_dataset: for disp, forces in zip( self._displacement_dataset["first_atoms"], sets_of_forces ): disp["forces"] = forces elif "displacements" in self._displacement_dataset: forces = np.array(sets_of_forces, dtype="double", order="C") natom = len(self._supercell) if forces.ndim != 3 or forces.shape[1:] != (natom, 3): raise RuntimeError("Array shape of input forces is incorrect.") self._displacement_dataset["forces"] = forces def set_forces(self, sets_of_forces): """Set forces of supercells.""" warnings.warn( "Phonopy.set_forces() is deprecated." "Use Phonopy.forces attribute.", DeprecationWarning, ) self.forces = sets_of_forces @property def dynamical_matrix(self): """Return DynamicalMatrix instance. This is not dynamical matrices but the instance of DynamicalMatrix class. """ return self._dynamical_matrix def get_dynamical_matrix(self): """Return DynamicalMatrix instance.""" warnings.warn( "Phonopy.get_dynamical_matrix() is deprecated." "Use Phonopy.dynamical_matrix attribute.", DeprecationWarning, ) return self.dynamical_matrix @property def nac_params(self): """Getter and setter of parameters for non-analytical term correction. dict Parameters used for non-analytical term correction 'born': ndarray Born effective charges shape=(primitive cell atoms, 3, 3), dtype='double', order='C' 'factor': float Unit conversion factor 'dielectric': ndarray Dielectric constant tensor shape=(3, 3), dtype='double', order='C' """ return self._nac_params @nac_params.setter def nac_params(self, nac_params): self._nac_params = nac_params if self._force_constants is not None: self._set_dynamical_matrix() def get_nac_params(self): """Return parameters for non-analytical term correction.""" warnings.warn( "Phonopy.get_nac_params() is deprecated." "Use Phonopy.nac_params attribute.", DeprecationWarning, ) return self.nac_params def set_nac_params(self, nac_params): """Set parameters for non-analytical term correction.""" warnings.warn( "Phonopy.set_nac_params() is deprecated." "Use Phonopy.nac_params attribute.", DeprecationWarning, ) self.nac_params = nac_params @property def supercells_with_displacements(self): """Return supercells with displacements. list of PhonopyAtoms Supercells with displacements generated by Phonopy.generate_displacements. """ if self._displacement_dataset is None: return None else: if self._supercells_with_displacements is None: self._build_supercells_with_displacements() return self._supercells_with_displacements def get_supercells_with_displacements(self): """Return supercells with displacements.""" warnings.warn( "Phonopy.get_supercells_with_displacements() is deprecated." "Use Phonopy.supercells_with_displacements attribute.", DeprecationWarning, ) return self.supercells_with_displacements @property def mesh_numbers(self): """Return sampling mesh numbers in reciprocal space.""" if self._mesh is None: return None else: return self._mesh.mesh_numbers @property def qpoints(self): """Return QpointsPhonon instance.""" return self._qpoints @property def band_structure(self): """Return BandStructure instance.""" return self._band_structure @property def group_velocity(self): """Return GroupVelocity instance.""" return self._group_velocity @property def mesh(self): """Return Mesh or IterMesh instance.""" return self._mesh @property def random_displacements(self): """Return RandomDisplacements instance.""" return self._random_displacements @property def dynamic_structure_factor(self): """Return DynamicStructureFactor instance.""" return self._dynamic_structure_factor @property def thermal_properties(self): """Return ThermalProperties instance.""" return self._thermal_properties @property def thermal_displacements(self): """Return ThermalDisplacements instance.""" return self._thermal_displacements @property def thermal_displacement_matrices(self): """Return ThermalDisplacementMatrices instance.""" return self._thermal_displacement_matrices @property def irreps(self): """Return IrReps instance.""" return self._irreps @property def moment(self): """Return PhononMoment instance.""" return self._moment @property def total_dos(self): """Return TotalDos instance.""" return self._total_dos @property def partial_dos(self): """Return PartialDos instance.""" warnings.warn( "Phonopy.partial_dos is deprecated." "Use Phonopy.projected_dos.", DeprecationWarning, ) return self.projected_dos @property def projected_dos(self): """Return PartialDos instance.""" return self._pdos @property def masses(self): """Getter and setter of masses of primitive cell atoms.""" return self._primitive.masses @masses.setter def masses(self, masses): p_masses = np.array(masses) self._primitive.set_masses(p_masses) p2p_map = self._primitive.p2p_map s_masses = p_masses[[p2p_map[x] for x in self._primitive.s2p_map]] self._supercell.set_masses(s_masses) u2s_map = self._supercell.u2s_map u_masses = s_masses[u2s_map] self._unitcell.set_masses(u_masses) if self._force_constants is not None: self._set_dynamical_matrix() def set_masses(self, masses): """Set masses of primitive cell atoms.""" self.masses = masses def generate_displacements( self, distance=0.01, is_plusminus="auto", is_diagonal=True, is_trigonal=False, number_of_snapshots=None, random_seed=None, temperature=None, cutoff_frequency=None, ): """Generate displacement dataset. There are two modes, finite difference method with systematic displacements and fitting approach between arbitrary displacements and their forces. The default approach is the finite difference method that is built-in phonopy. The fitting approach requires external force constant calculator. The random displacement supercells are created by setting positive integer values 'number_of_snapshots' keyword argument. Unless this is specified, systematic displacements are created for the finite difference method as the default behaviour. Parameters ---------- distance : float, optional Displacement distance. Unit is the same as that used for crystal structure. Default is 0.01. is_plusminus : 'auto', True, or False, optional For each atom, displacement of one direction (False), both direction, i.e., one directiona and its opposite direction (True), and both direction if symmetry requires ('auto'). Default is 'auto'. is_diagonal : bool, optional Displacements are made only along basis vectors (False) and can be made not being along basis vectors if the number of displacements can be reduced by symmetry (True). Default is True. is_trigonal : bool, optional Existing only testing purpose. number_of_snapshots : int or None, optional Number of snapshots of supercells with random displacements. Random displacements are generated displacing all atoms in random directions with a fixed displacement distance specified by 'distance' parameter, i.e., all atoms in supercell are displaced with the same displacement distance in direct space. random_seed : 32bit unsigned int or None, optional Random seed for random displacements generation. temperature : float With given temperature, random displacements at temperature is generated by sampling probability distribution from canonical ensemble of harmonic oscillators (harmonic phonons). cutoff_frequency : float In random displacements generation from canonical ensemble of harmonic phonons, phonon occupation number is used to determine the deviation of the distribution function. To avoid too large deviation, this value is used to exclude the phonon modes whose absolute frequency are smaller than this value. """ if ( np.issubdtype(type(number_of_snapshots), np.integer) and number_of_snapshots > 0 ): # noqa: E129 if temperature is None: displacement_dataset = get_random_displacements_dataset( number_of_snapshots, distance, len(self._supercell), random_seed=random_seed, ) else: self.run_random_displacements( temperature, number_of_snapshots=number_of_snapshots, random_seed=random_seed, cutoff_frequency=cutoff_frequency, ) units = get_default_physical_units(self._calculator) d = np.array( self._random_displacements.u / units["distance_to_A"], dtype="double", order="C", ) displacement_dataset = {"displacements": d} else: displacement_directions = get_least_displacements( self._symmetry, is_plusminus=is_plusminus, is_diagonal=is_diagonal, is_trigonal=is_trigonal, log_level=self._log_level, ) displacement_dataset = directions_to_displacement_dataset( displacement_directions, distance, self._supercell ) self.dataset = displacement_dataset def produce_force_constants( self, forces=None, calculate_full_force_constants=True, fc_calculator=None, fc_calculator_options=None, show_drift=True, ): """Compute supercell force constants from forces-displacements dataset. Supercell force constants are computed from forces and displacements. As the default behaviour, those stored in dataset are used. But with setting ``forces``, this set of forces and the set of displacements stored in the dataset are used for the computation. Parameters ---------- forces : array_like, optional See docstring of Phonopy.forces. Default is None. calculate_full_force_constants : Bool, optional With setting True, full force constants matrix is stored. With setting False, compact force constants matrix is stored. For more detail, see docstring of Phonopy.force_constants. Default is True. fc_calculator : str, optional fc_calculator_options : str, optional External force constants calculator is used. Currently, 'alm' is supported. See more detail at the docstring of phonopy.interface.fc_calculator.get_fc2. Default is None. show_drift : Bool, optional With setting """ if forces is not None: self.forces = forces # A primitive check if 'forces' key is in displacement_dataset. if "first_atoms" in self._displacement_dataset: for disp in self._displacement_dataset["first_atoms"]: if "forces" not in disp: raise RuntimeError("Forces are not yet set.") elif "forces" not in self._displacement_dataset: raise RuntimeError("Forces are not yet set.") if calculate_full_force_constants: self._run_force_constants_from_forces( fc_calculator=fc_calculator, fc_calculator_options=fc_calculator_options, decimals=self._force_constants_decimals, ) else: self._run_force_constants_from_forces( distributed_atom_list=self._primitive.p2s_map, fc_calculator=fc_calculator, fc_calculator_options=fc_calculator_options, decimals=self._force_constants_decimals, ) if show_drift and self._log_level: show_drift_force_constants(self._force_constants, primitive=self._primitive) if self._primitive.masses is not None: self._set_dynamical_matrix() def symmetrize_force_constants(self, level=1, show_drift=True): """Symmetrize force constants. This applies translational and permutation symmetries successfully, but not simultaneously. Parameters ---------- level : int, optional Application of translational and permulation symmetries is repeated by this number. Default is 1. show_drift : bool, optioanl Drift forces are displayed when True. Default is True. """ if self._force_constants is None: raise RuntimeError("Force constants have not been produced yet.") if self._force_constants.shape[0] == self._force_constants.shape[1]: symmetrize_force_constants(self._force_constants, level=level) else: symmetrize_compact_force_constants( self._force_constants, self._primitive, level=level ) if show_drift and self._log_level: sys.stdout.write("Max drift after symmetrization by translation: ") show_drift_force_constants( self._force_constants, primitive=self._primitive, values_only=True ) if self._primitive.masses is not None: self._set_dynamical_matrix() def symmetrize_force_constants_by_space_group(self, show_drift=True): """Symmetrize force constants using space group operations. Space group operations except for pure translations are applied to force constants. Parameters ---------- show_drift : bool, optioanl Drift forces are displayed when True. Default is True. """ set_tensor_symmetry_PJ( self._force_constants, self._supercell.cell.T, self._supercell.scaled_positions, self._symmetry, ) if show_drift and self._log_level: sys.stdout.write("Max drift after symmetrization by space group: ") show_drift_force_constants( self._force_constants, primitive=self._primitive, values_only=True ) if self._primitive.masses is not None: self._set_dynamical_matrix() ##################### # Phonon properties # ##################### # Single q-point def get_dynamical_matrix_at_q(self, q): """Calculate dynamical matrix at a given q-point. Parameters ---------- q: array_like A q-vector. shape=(3,), dtype='double' Returns ------- dynamical_matrix: ndarray Dynamical matrix. shape=(bands, bands) dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) order='C' """ self._set_dynamical_matrix() if self._dynamical_matrix is None: msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) self._dynamical_matrix.run(q) return self._dynamical_matrix.get_dynamical_matrix() def get_frequencies(self, q): """Calculate phonon frequencies at a given q-point. Parameters ---------- q: array_like A q-vector. shape=(3,), dtype='double' Returns ------- frequencies: ndarray Phonon frequencies. Imaginary frequenies are represented by negative real numbers. shape=(bands, ), dtype='double' """ self._set_dynamical_matrix() if self._dynamical_matrix is None: msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) self._dynamical_matrix.run(q) dm = self._dynamical_matrix.get_dynamical_matrix() frequencies = [] for eig in np.linalg.eigvalsh(dm).real: if eig < 0: frequencies.append(-np.sqrt(-eig)) else: frequencies.append(np.sqrt(eig)) return np.array(frequencies) * self._factor def get_frequencies_with_eigenvectors(self, q): """Calculate phonon frequencies and eigenvectors at a given q-point. Parameters ---------- q: array_like A q-vector. shape=(3,) Returns ------- (frequencies, eigenvectors) frequencies: ndarray Phonon frequencies. Imaginary frequenies are represented by negative real numbers. shape=(bands, ), dtype='double', order='C' eigenvectors: ndarray Phonon eigenvectors. shape=(bands, bands) dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) order='C' """ self._set_dynamical_matrix() if self._dynamical_matrix is None: msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) self._dynamical_matrix.run(q) dm = self._dynamical_matrix.get_dynamical_matrix() frequencies = [] eigvals, eigenvectors = np.linalg.eigh(dm) frequencies = [] for eig in eigvals: if eig < 0: frequencies.append(-np.sqrt(-eig)) else: frequencies.append(np.sqrt(eig)) return np.array(frequencies) * self._factor, eigenvectors # Band structure def run_band_structure( self, paths, with_eigenvectors=False, with_group_velocities=False, is_band_connection=False, path_connections=None, labels=None, is_legacy_plot=False, ): """Run phonon band structure calculation. Parameters ---------- paths : List of array_like Sets of qpoints that can be passed to phonopy.set_band_structure(). Numbers of qpoints can be different. shape of each array_like : (qpoints, 3) with_eigenvectors : bool, optional Flag whether eigenvectors are calculated or not. Default is False. with_group_velocities : bool, optional Flag whether group velocities are calculated or not. Default is False. is_band_connection : bool, optional Flag whether each band is connected or not. This is achieved by comparing similarity of eigenvectors of neghboring poins. Sometimes this fails. Default is False. path_connections : List of bool, optional This is only used in graphical plot of band structure and gives whether each path is connected to the next path or not, i.e., if False, there is a jump of q-points. Number of elements is the same at that of paths. Default is None. labels : List of str, optional This is only used in graphical plot of band structure and gives labels of end points of each path. The number of labels is equal to (2 - np.array(path_connections)).sum(). is_legacy_plot: bool, optional This makes the old style band structure plot. Default is False. """ if self._dynamical_matrix is None: msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) if with_group_velocities: if self._group_velocity is None: self._set_group_velocity() group_velocity = self._group_velocity else: group_velocity = None self._band_structure = BandStructure( paths, self._dynamical_matrix, with_eigenvectors=with_eigenvectors, is_band_connection=is_band_connection, group_velocity=group_velocity, path_connections=path_connections, labels=labels, is_legacy_plot=is_legacy_plot, factor=self._factor, ) def set_band_structure( self, bands, is_eigenvectors=False, is_band_connection=False, path_connections=None, labels=None, is_legacy_plot=False, ): """Calculate phonon band structure.""" warnings.warn( "Phonopy.set_band_structure() is deprecated. " "Use Phonopy.run_band_structure().", DeprecationWarning, ) if self._group_velocity is None: with_group_velocities = False else: with_group_velocities = True self.run_band_structure( bands, with_eigenvectors=is_eigenvectors, with_group_velocities=with_group_velocities, is_band_connection=is_band_connection, path_connections=path_connections, labels=labels, is_legacy_plot=is_legacy_plot, ) def get_band_structure_dict(self): """Return calculated band structures. Returns ------- dict keys: qpoints, distances, frequencies, eigenvectors, and group_velocities Each dict value is a list containing properties on number of paths. The number of q-points on one path can be different from that on the other path. Each set of properties on a path is ndarray and is explained as below: qpoints[i]: ndarray q-points in reduced coordinates of reciprocal space without 2pi. shape=(q-points, 3), dtype='double' distances[i]: ndarray Distances in reciprocal space along paths. shape=(q-points,), dtype='double' frequencies[i]: ndarray Phonon frequencies. Imaginary frequenies are represented by negative real numbers. shape=(q-points, bands), dtype='double' eigenvectors[i]: ndarray Phonon eigenvectors. None if eigenvectors are not stored. shape=(q-points, bands, bands) dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) order='C' group_velocities[i]: ndarray Phonon group velocities. None if group velocities are not calculated. shape=(q-points, bands, 3), dtype='double' """ if self._band_structure is None: msg = "Phonopy.run_band_structure() has to be done." raise RuntimeError(msg) retdict = { "qpoints": self._band_structure.qpoints, "distances": self._band_structure.distances, "frequencies": self._band_structure.frequencies, "eigenvectors": self._band_structure.eigenvectors, "group_velocities": self._band_structure.group_velocities, } return retdict def get_band_structure(self): """Return calculated band structures. Returns ------- (q-points, distances, frequencies, eigenvectors) Each tuple element is a list containing properties on number of paths. The number of q-points on one path can be different from that on the other path. Each set of properties on a path is ndarray and is explained as below: q-points[i]: ndarray q-points in reduced coordinates of reciprocal space without 2pi. shape=(q-points, 3), dtype='double' distances[i]: ndarray Distances in reciprocal space along paths. shape=(q-points,), dtype='double' frequencies[i]: ndarray Phonon frequencies. Imaginary frequenies are represented by negative real numbers. shape=(q-points, bands), dtype='double' eigenvectors[i]: ndarray Phonon eigenvectors. None if eigenvectors are not stored. shape=(q-points, bands, bands) dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) order='C' group_velocities[i]: ndarray Phonon group velocities. None if group velocities are not calculated. shape=(q-points, bands, 3), dtype='double' """ warnings.warn( "Phonopy.get_band_structure() is deprecated. " "Use Phonopy.get_band_structure_dict().", DeprecationWarning, ) if self._band_structure is None: msg = "run_band_structure has to be done." raise RuntimeError(msg) retvals = ( self._band_structure.qpoints, self._band_structure.distances, self._band_structure.frequencies, self._band_structure.eigenvectors, ) return retvals def auto_band_structure( self, npoints=101, with_eigenvectors=False, with_group_velocities=False, plot=False, write_yaml=False, filename="band.yaml", ): """Conveniently calculate and draw band structure. Parameters ---------- See docstring of ``Phonopy.run_band_structure`` for the parameters of ``with_eigenvectors`` (default is False) and ``with_group_velocities`` (default is False). npoints : int, optional Number of q-points in each segment of band struture paths. The number includes end points. Default is 101. plot : Bool, optional With setting True, band structure is plotted using matplotlib and the matplotlib module (plt) is returned. To watch the result, usually ``show()`` has to be called. Default is False. write_yaml : Bool With setting True, ``band.yaml`` like file is written out. The file name can be specified with the ``filename`` parameter. Default is False. filename : str, optional File name used to write ``band.yaml`` like file. Default is ``band.yaml``. """ bands, labels, path_connections = get_band_qpoints_by_seekpath( self._primitive, npoints, is_const_interval=True ) self.run_band_structure( bands, with_eigenvectors=with_eigenvectors, with_group_velocities=with_group_velocities, path_connections=path_connections, labels=labels, is_legacy_plot=False, ) if write_yaml: self.write_yaml_band_structure(filename=filename) if plot: return self.plot_band_structure() def plot_band_structure(self): """Plot calculated band structure. Returns ------- matplotlib.pyplot. """ import matplotlib.pyplot as plt if self._band_structure is None: msg = "run_band_structure has to be done." raise RuntimeError(msg) if self._band_structure.is_legacy_plot: fig, axs = plt.subplots(1, 1) else: from mpl_toolkits.axes_grid1 import ImageGrid n = len([x for x in self._band_structure.path_connections if not x]) fig = plt.figure() axs = ImageGrid( fig, 111, # similar to subplot(111) nrows_ncols=(1, n), axes_pad=0.11, label_mode="L", ) self._band_structure.plot(axs) return plt def write_hdf5_band_structure(self, comment=None, filename="band.hdf5"): """Write band structure in hdf5 format. Parameters ---------- comment : dict, optional Items are stored in hdf5 file in the way of key-value pair. filename : str, optional Default is ``band.hdf5``. """ self._band_structure.write_hdf5(comment=comment, filename=filename) def write_yaml_band_structure(self, comment=None, filename=None, compression=None): """Write band structure in yaml. Parameters ---------- comment : dict Data structure dumped in YAML and the dumped YAML text is put at the beggining of the file. filename : str Default filename is 'band.yaml' when compression=None. With compression, an extention of filename is added such as 'band.yaml.xz'. compression : None, 'gzip', or 'lzma' None gives usual text file. 'gzip and 'lzma' compresse yaml text in respective compression methods. """ self._band_structure.write_yaml( comment=comment, filename=filename, compression=compression ) def init_mesh( self, mesh=100.0, shift=None, is_time_reversal=True, is_mesh_symmetry=True, with_eigenvectors=False, with_group_velocities=False, is_gamma_center=False, use_iter_mesh=False, ): """Initialize mesh sampling phonon calculation without starting to run. Phonon calculation starts explicitly with calling Mesh.run() or implicitly with accessing getters of Mesh instance, e.g., Mesh.frequencies. Parameters ---------- mesh: array_like or float, optional Mesh numbers along a, b, c axes when array_like object is given. dtype='intc', shape=(3,) When float value is given, uniform mesh is generated following VASP convention by N = max(1, nint(l * |a|^*)) where 'nint' is the function to return the nearest integer. In this case, it is forced to set is_gamma_center=True. Default value is 100.0. shift: array_like, optional Mesh shifts along a*, b*, c* axes with respect to neighboring grid points from the original mesh (Monkhorst-Pack or Gamma center). 0.5 gives half grid shift. Normally 0 or 0.5 is given. Otherwise q-points symmetry search is not performed. Default is None (no additional shift). dtype='double', shape=(3, ) is_time_reversal: bool, optional Time reversal symmetry is considered in symmetry search. By this, inversion symmetry is always included. Default is True. is_mesh_symmetry: bool, optional Wheather symmetry search is done or not. Default is True with_eigenvectors: bool, optional Eigenvectors are stored by setting True. Default False. with_group_velocities : bool, optional Group velocities are calculated by setting True. Default is False. is_gamma_center: bool, default False Uniform mesh grids are generated centring at Gamma point but not the Monkhorst-Pack scheme. When type(mesh) is float, this parameter setting is ignored and it is forced to set is_gamma_center=True. use_iter_mesh: bool Use IterMesh instead of Mesh class not to store phonon properties in its instance to save memory consumption. This is used with ThermalDisplacements and ThermalDisplacementMatrices. Default is False. """ if self._dynamical_matrix is None: msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) _mesh = np.array(mesh) mesh_nums = None if _mesh.shape: if _mesh.shape == (3,): mesh_nums = mesh _is_gamma_center = is_gamma_center else: if self._primitive_symmetry is not None: rots = self._primitive_symmetry.pointgroup_operations mesh_nums = length2mesh(mesh, self._primitive.cell, rotations=rots) else: mesh_nums = length2mesh(mesh, self._primitive.cell) _is_gamma_center = True if mesh_nums is None: msg = "mesh has inappropriate type." raise TypeError(msg) if with_group_velocities: if self._group_velocity is None: self._set_group_velocity() group_velocity = self._group_velocity else: group_velocity = None if use_iter_mesh: self._mesh = IterMesh( self._dynamical_matrix, mesh_nums, shift=shift, is_time_reversal=is_time_reversal, is_mesh_symmetry=is_mesh_symmetry, with_eigenvectors=with_eigenvectors, is_gamma_center=is_gamma_center, rotations=self._primitive_symmetry.pointgroup_operations, factor=self._factor, ) else: self._mesh = Mesh( self._dynamical_matrix, mesh_nums, shift=shift, is_time_reversal=is_time_reversal, is_mesh_symmetry=is_mesh_symmetry, with_eigenvectors=with_eigenvectors, is_gamma_center=_is_gamma_center, group_velocity=group_velocity, rotations=self._primitive_symmetry.pointgroup_operations, factor=self._factor, use_lapack_solver=self._use_lapack_solver, ) def run_mesh( self, mesh=100.0, shift=None, is_time_reversal=True, is_mesh_symmetry=True, with_eigenvectors=False, with_group_velocities=False, is_gamma_center=False, ): """Run mesh sampling phonon calculation. See the parameter details in Phonopy.init_mesh. """ self.init_mesh( mesh=mesh, shift=shift, is_time_reversal=is_time_reversal, is_mesh_symmetry=is_mesh_symmetry, with_eigenvectors=with_eigenvectors, with_group_velocities=with_group_velocities, is_gamma_center=is_gamma_center, ) self._mesh.run() def set_mesh( self, mesh, shift=None, is_time_reversal=True, is_mesh_symmetry=True, is_eigenvectors=False, is_gamma_center=False, run_immediately=True, ): """Run or initialize phonon calculations on sampling mesh grids. Parameters ---------- mesh: array_like Mesh numbers along a, b, c axes. dtype='intc' shape=(3,) shift: array_like, optional, default None (no shift) Mesh shifts along a*, b*, c* axes with respect to neighboring grid points from the original mesh (Monkhorst-Pack or Gamma center). 0.5 gives half grid shift. Normally 0 or 0.5 is given. Otherwise q-points symmetry search is not performed. dtype='double' shape=(3, ) is_time_reversal: bool, optional, default True Time reversal symmetry is considered in symmetry search. By this, inversion symmetry is always included. is_mesh_symmetry: bool, optional, default True Wheather symmetry search is done or not. is_eigenvectors: bool, optional, default False Eigenvectors are stored by setting True. is_gamma_center: bool, default False Uniform mesh grids are generated centring at Gamma point but not the Monkhorst-Pack scheme. run_immediately: bool, default True With True, phonon calculations are performed immediately, which is usual usage. """ warnings.warn( "Phonopy.set_mesh is deprecated. " "Use Phonopy.run_mesh.", DeprecationWarning, ) if self._group_velocity is None: with_group_velocities = False else: with_group_velocities = True if run_immediately: self.run_mesh( mesh, shift=shift, is_time_reversal=is_time_reversal, is_mesh_symmetry=is_mesh_symmetry, with_eigenvectors=is_eigenvectors, with_group_velocities=with_group_velocities, is_gamma_center=is_gamma_center, ) else: self.init_mesh( mesh, shift=shift, is_time_reversal=is_time_reversal, is_mesh_symmetry=is_mesh_symmetry, with_eigenvectors=is_eigenvectors, with_group_velocities=with_group_velocities, is_gamma_center=is_gamma_center, ) def get_mesh_dict(self): """Return phonon properties calculated by mesh sampling. Returns ------- dict keys: qpoints, weights, frequencies, eigenvectors, and group_velocities Each value for the corresponding key is explained as below. qpoints: ndarray q-points in reduced coordinates of reciprocal lattice dtype='double' shape=(ir-grid points, 3) weights: ndarray Geometric q-point weights. Its sum is the number of grid points. dtype='intc' shape=(ir-grid points,) frequencies: ndarray Phonon frequencies at ir-grid points. Imaginary frequenies are represented by negative real numbers. dtype='double' shape=(ir-grid points, bands) eigenvectors: ndarray Phonon eigenvectors at ir-grid points. See the data structure at np.linalg.eigh. shape=(ir-grid points, bands, bands) dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) order='C' group_velocities: ndarray Phonon group velocities at ir-grid points. dtype='double' shape=(ir-grid points, bands, 3) """ if self._mesh is None: msg = "run_mesh has to be done." raise RuntimeError(msg) retdict = { "qpoints": self._mesh.qpoints, "weights": self._mesh.weights, "frequencies": self._mesh.frequencies, "eigenvectors": self._mesh.eigenvectors, "group_velocities": self._mesh.group_velocities, } return retdict def get_mesh(self): """Return phonon properties calculated by mesh sampling.""" warnings.warn( "Phonopy.get_mesh() is deprecated. " "Use Phonopy.get_mesh_dict().", DeprecationWarning, ) if self._mesh is None: msg = "run_mesh has to be done." raise RuntimeError(msg) mesh_dict = self.get_mesh_dict() return ( mesh_dict["qpoints"], mesh_dict["weights"], mesh_dict["frequencies"], mesh_dict["eigenvectors"], ) def get_mesh_grid_info(self): """Return grid point information of mesh sampling.""" warnings.warn( "Phonopy.get_mesh_grid_info() is deprecated. " "Use attributes of phonon.mesh instance.", DeprecationWarning, ) if self._mesh is None: msg = "run_mesh has to be done." raise RuntimeError(msg) return ( self._mesh.grid_address, self._mesh.ir_grid_points, self._mesh.grid_mapping_table, ) def write_hdf5_mesh(self): """Write mesh calculation results in hdf5 format.""" self._mesh.write_hdf5() def write_yaml_mesh(self): """Write mesh calculation results in yaml format.""" self._mesh.write_yaml() # Sampling mesh: # Solving dynamical matrices at q-points one-by-one as an iterator def set_iter_mesh( self, mesh, shift=None, is_time_reversal=True, is_mesh_symmetry=True, is_eigenvectors=False, is_gamma_center=False, ): """Create an IterMesh instance. See set_mesh method. """ warnings.warn( "Phonopy.set_iter_mesh() is deprecated. " "Use Phonopy.run_mesh() with use_iter_mesh=True.", DeprecationWarning, ) self.run_mesh( mesh=mesh, shift=shift, is_time_reversal=is_time_reversal, is_mesh_symmetry=is_mesh_symmetry, with_eigenvectors=is_eigenvectors, is_gamma_center=is_gamma_center, use_iter_mesh=True, ) # Plot band structure and DOS (PDOS) together def plot_band_structure_and_dos(self, pdos_indices=None): """Plot band structure and DOS.""" import matplotlib.pyplot as plt if self._total_dos is None and pdos_indices is None: msg = "run_total_dos has to be done." raise RuntimeError(msg) if self._pdos is None and pdos_indices is not None: msg = "run_projected_dos has to be done." raise RuntimeError(msg) if self._band_structure is None: msg = "run_band_structure has to be done." raise RuntimeError(msg) if self._band_structure.is_legacy_plot: import matplotlib.gridspec as gridspec # plt.figure(figsize=(10, 6)) gs = gridspec.GridSpec(1, 2, width_ratios=[3, 1]) ax2 = plt.subplot(gs[0, 1]) if pdos_indices is None: self._total_dos.plot(ax2, ylabel="", draw_grid=False, flip_xy=True) else: self._pdos.plot( ax2, indices=pdos_indices, ylabel="", draw_grid=False, flip_xy=True ) ax2.set_xlim((0, None)) plt.setp(ax2.get_yticklabels(), visible=False) ax1 = plt.subplot(gs[0, 0], sharey=ax2) self._band_structure.plot(ax1) plt.subplots_adjust(wspace=0.03) plt.tight_layout() else: from mpl_toolkits.axes_grid1 import ImageGrid n = len([x for x in self._band_structure.path_connections if not x]) + 1 fig = plt.figure() axs = ImageGrid( fig, 111, # similar to subplot(111) nrows_ncols=(1, n), axes_pad=0.11, label_mode="L", ) self._band_structure.plot(axs[:-1]) if pdos_indices is None: self._total_dos.plot( axs[-1], xlabel="", ylabel="", draw_grid=False, flip_xy=True ) else: self._pdos.plot( axs[-1], indices=pdos_indices, xlabel="", ylabel="", draw_grid=False, flip_xy=True, ) xlim = axs[-1].get_xlim() ylim = axs[-1].get_ylim() aspect = (xlim[1] - xlim[0]) / (ylim[1] - ylim[0]) * 3 axs[-1].set_aspect(aspect) axs[-1].axhline(y=0, linestyle=":", linewidth=0.5, color="b") axs[-1].set_xlim((0, None)) return plt # Sampling at q-points def run_qpoints( self, q_points, with_eigenvectors=False, with_group_velocities=False, with_dynamical_matrices=False, nac_q_direction=None, ): """Run phonon calculation at specified q-points. Parameters ---------- q_points: array_like or float, optional q-points in reduced coordinates. dtype='double', shape=(q-points, 3) with_eigenvectors: bool, optional Eigenvectors are stored by setting True. Default False. with_group_velocities : bool, optional Group velocities are calculated by setting True. Default is False. with_dynamical_matrices : bool, optional Calculated dynamical matrices are stored by setting True. Default is False. nac_q_direction : array_like q-point direction from Gamma-point in fractional coordinates of reciprocal basis vectors. Only the direction is used, i.e., (q_direction / |q_direction|) is computed and used. This parameter is activated only at q=(0, 0, 0). shape=(3,), dtype='double' """ if self._dynamical_matrix is None: msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) if with_group_velocities: if self._group_velocity is None: self._set_group_velocity() group_velocity = self._group_velocity else: group_velocity = None self._qpoints = QpointsPhonon( np.reshape(q_points, (-1, 3)), self._dynamical_matrix, nac_q_direction=nac_q_direction, with_eigenvectors=with_eigenvectors, group_velocity=group_velocity, with_dynamical_matrices=with_dynamical_matrices, factor=self._factor, ) def set_qpoints_phonon( self, q_points, nac_q_direction=None, is_eigenvectors=False, write_dynamical_matrices=False, ): """Run phonon calculation at specified q-points.""" warnings.warn( "Phonopy.set_qpoints_phonon() is deprecated. " "Use Phonopy.run_qpoints().", DeprecationWarning, ) if self._group_velocity is None: with_group_velocities = False else: with_group_velocities = True self.run_qpoints( q_points, with_eigenvectors=is_eigenvectors, with_group_velocities=with_group_velocities, with_dynamical_matrices=write_dynamical_matrices, nac_q_direction=nac_q_direction, ) def get_qpoints_dict(self): """Return calculated phonon properties at q-points. Returns ------- dict keys: frequencies, eigenvectors, and dynamical_matrices frequencies : ndarray Phonon frequencies. Imaginary frequenies are represented by negative real numbers. shape=(qpoints, bands), dtype='double' eigenvectors : ndarray Phonon eigenvectors. None if eigenvectors are not stored. shape=(qpoints, bands, bands) dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) order='C' group_velocities : ndarray Phonon group velocities. None if group velocities are not calculated. shape=(qpoints, bands, 3), dtype='double' dynamical_matrices : ndarray Dynamical matrices at q-points. shape=(qpoints, bands, bands), dtype='double' """ if self._qpoints is None: msg = "Phonopy.run_qpoints() has to be done." raise RuntimeError(msg) return { "frequencies": self._qpoints.frequencies, "eigenvectors": self._qpoints.eigenvectors, "group_velocities": self._qpoints.group_velocities, "dynamical_matrices": self._qpoints.dynamical_matrices, } def get_qpoints_phonon(self): """Return phonon properties calculated at q-points.""" warnings.warn( "Phonopy.get_qpoints_phonon() is deprecated. " "Use Phonopy.run_get_qpoints_dict().", DeprecationWarning, ) qpt = self.get_qpoints_dict() return (qpt["frequencies"], qpt["eigenvectors"]) def write_hdf5_qpoints_phonon(self): """Write phonon properties calculated at q-points in hdf5 format.""" self._qpoints.write_hdf5() def write_yaml_qpoints_phonon(self): """Write phonon properties calculated at q-points in yaml format.""" self._qpoints.write_yaml() # DOS def run_total_dos( self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, use_tetrahedron_method=True, ): """Run total DOS calculation. Parameters ---------- sigma : float, optional Smearing width for smearing method. Default is None freq_min, freq_max, freq_pitch : float, optional Minimum and maximum frequencies in which range DOS is computed with the specified interval (freq_pitch). Defaults are None and they are automatically determined. use_tetrahedron_method : float, optional Use tetrahedron method when this is True. When sigma is set, smearing method is used. """ if self._mesh is None: msg = "run_mesh has to be done before DOS calculation." raise RuntimeError(msg) total_dos = TotalDos( self._mesh, sigma=sigma, use_tetrahedron_method=use_tetrahedron_method ) total_dos.set_draw_area(freq_min, freq_max, freq_pitch) total_dos.run() self._total_dos = total_dos def set_total_DOS( self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, tetrahedron_method=False, ): """Run total DOS calculation.""" warnings.warn( "Phonopy.set_total_DOS() is deprecated. " "Use Phonopy.run_total_DOS()", DeprecationWarning, ) self.run_total_dos( sigma=sigma, freq_min=freq_min, freq_max=freq_max, freq_pitch=freq_pitch, use_tetrahedron_method=tetrahedron_method, ) def auto_total_dos( self, mesh=100.0, is_time_reversal=True, is_mesh_symmetry=True, is_gamma_center=False, plot=False, write_dat=False, filename="total_dos.dat", ): """Conveniently calculate and draw total DOS.""" self.run_mesh( mesh=mesh, is_time_reversal=is_time_reversal, is_mesh_symmetry=is_mesh_symmetry, is_gamma_center=is_gamma_center, ) self.run_total_dos() if write_dat: self.write_total_dos(filename=filename) if plot: return self.plot_total_dos() def get_total_dos_dict(self): """Return total DOS. Returns ------- A dictionary with keys of 'frequency_points' and 'total_dos'. Each value of corresponding key is as follows: frequency_points: ndarray shape=(frequency_sampling_points, ), dtype='double' total_dos: shape=(frequency_sampling_points, ), dtype='double' """ return { "frequency_points": self._total_dos.frequency_points, "total_dos": self._total_dos.dos, } def get_total_DOS(self): """Return total DOS. Returns ------- A tuple with (frequency_points, total_dos). frequency_points: ndarray shape=(frequency_sampling_points, ), dtype='double' total_dos: shape=(frequency_sampling_points, ), dtype='double' """ warnings.warn( "Phonopy.get_total_DOS() is deprecated. " "Use Phonopy.get_total_dos_dict().", DeprecationWarning, ) dos = self.get_total_dos_dict() return dos["frequency_points"], dos["total_dos"] def set_Debye_frequency(self, freq_max_fit=None): """Calculate Debye frequency on top of total DOS.""" self._total_dos.set_Debye_frequency( len(self._primitive), freq_max_fit=freq_max_fit ) def get_Debye_frequency(self): """Return Debye frequency.""" return self._total_dos.get_Debye_frequency() def plot_total_DOS(self): """Plot total DOS.""" warnings.warn( "Phonopy.plot_total_DOS() is deprecated. " "Use Phonopy.plot_total_dos() (lowercase on DOS).", DeprecationWarning, ) return self.plot_total_dos() def plot_total_dos(self): """Plot total DOS.""" if self._total_dos is None: msg = "run_total_dos has to be done before plotting " "total DOS." raise RuntimeError(msg) import matplotlib.pyplot as plt fig, ax = plt.subplots() self._total_dos.plot(ax, draw_grid=False) ax.set_ylim((0, None)) return plt def write_total_DOS(self, filename="total_dos.dat"): """Write total DOS to text file.""" warnings.warn( "Phonopy.write_total_DOS() is deprecated. " "Use Phonopy.write_total_dos() (lowercase on DOS).", DeprecationWarning, ) self.write_total_dos(filename=filename) def write_total_dos(self, filename="total_dos.dat"): """Write total DOS to text file.""" self._total_dos.write(filename=filename) # PDOS def run_projected_dos( self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, use_tetrahedron_method=True, direction=None, xyz_projection=False, ): """Run projected DOS calculation. Parameters ---------- sigma : float, optional Smearing width for smearing method. Default is None freq_min, freq_max, freq_pitch : float, optional Minimum and maximum frequencies in which range DOS is computed with the specified interval (freq_pitch). Defaults are None and they are automatically determined. use_tetrahedron_method : float, optional Use tetrahedron method when this is True. When sigma is set, smearing method is used. direction : array_like, optional Specific projection direction. This is specified three values along basis vectors or the primitive cell. Default is None, i.e., no projection. xyz_projection : bool, optional This determines whether projected along Cartesian directions or not. Default is False, i.e., no projection. """ self._pdos = None if self._mesh is None: msg = "run_mesh has to be done before PDOS calculation." raise RuntimeError(msg) if not self._mesh.with_eigenvectors: msg = "run_mesh has to be called with with_eigenvectors=True." raise RuntimeError(msg) if np.prod(self._mesh.mesh_numbers) != len(self._mesh.ir_grid_points): msg = "run_mesh has to be done with is_mesh_symmetry=False." raise RuntimeError(msg) if direction is not None: direction_cart = np.dot(direction, self._primitive.cell) else: direction_cart = None self._pdos = ProjectedDos( self._mesh, sigma=sigma, use_tetrahedron_method=use_tetrahedron_method, direction=direction_cart, xyz_projection=xyz_projection, ) self._pdos.set_draw_area(freq_min, freq_max, freq_pitch) self._pdos.run() def set_partial_DOS( self, sigma=None, freq_min=None, freq_max=None, freq_pitch=None, tetrahedron_method=False, direction=None, xyz_projection=False, ): """Run projected DOS calculation.""" warnings.warn( "Phonopy.set_partial_DOS() is deprecated. " "Use Phonopy.run_projected_dos()", DeprecationWarning, ) self.run_projected_dos( sigma=sigma, freq_min=freq_min, freq_max=freq_max, freq_pitch=freq_pitch, use_tetrahedron_method=tetrahedron_method, direction=direction, xyz_projection=xyz_projection, ) def auto_projected_dos( self, mesh=100.0, is_time_reversal=True, is_gamma_center=False, plot=False, pdos_indices=None, legend=None, write_dat=False, filename="projected_dos.dat", ): """Conveniently calculate and draw projected DOS. Parameters ---------- See docstring of ``Phonopy.init_mesh`` for the parameters of ``mesh`` (default is 100.0), ``is_time_reversal`` (default is True), and ``is_gamma_center`` (default is False). See docstring of ``Phonopy.plot_projected_dos`` for the parameters ``pdos_indices`` and ``legend``. plot : Bool, optional With setting True, PDOS is plotted using matplotlib and the matplotlib module (plt) is returned. To watch the result, usually ``show()`` has to be called. Default is False. write_dat : Bool With setting True, ``projected_dos.dat`` like file is written out. The file name can be specified with the ``filename`` parameter. Default is False. filename : str, optional File name used to write ``projected_dos.dat`` like file. Default is ``projected_dos.dat``. """ self.run_mesh( mesh=mesh, is_time_reversal=is_time_reversal, is_mesh_symmetry=False, with_eigenvectors=True, is_gamma_center=is_gamma_center, ) self.run_projected_dos() if write_dat: self.write_projected_dos(filename=filename) if plot: return self.plot_projected_dos(pdos_indices=pdos_indices, legend=legend) def get_projected_dos_dict(self): """Return projected DOS. Projection is done to atoms and may be also done along directions depending on the parameters at run_projected_dos. Returns ------- A dictionary with keys of 'frequency_points' and 'projected_dos'. Each value of corresponding key is as follows: frequency_points: ndarray shape=(frequency_sampling_points, ), dtype='double' partial_dos: shape=(frequency_sampling_points, projections), dtype='double' """ return { "frequency_points": self._pdos.frequency_points, "projected_dos": self._pdos.projected_dos, } def get_partial_DOS(self): """Return projected DOS. Projection is done to atoms and may be also done along directions depending on the parameters at run_partial_dos. Returns ------- A tuple with (frequency_points, partial_dos). frequency_points: ndarray shape=(frequency_sampling_points, ), dtype='double' partial_dos: shape=(frequency_sampling_points, projections), dtype='double' """ warnings.warn( "Phonopy.get_partial_DOS() is deprecated. " "Use Phonopy.get_projected_dos_dict().", DeprecationWarning, ) pdos = self.get_projected_dos_dict() return pdos["frequency_points"], pdos["projected_dos"] def plot_partial_DOS(self, pdos_indices=None, legend=None): """Plot projected DOS.""" warnings.warn( "Phonopy.plot_partial_DOS() is deprecated. " "Use Phonopy.plot_projected_dos() (lowercase on DOS).", DeprecationWarning, ) return self.plot_projected_dos(pdos_indices=pdos_indices, legend=legend) def plot_projected_dos(self, pdos_indices=None, legend=None): """Plot projected DOS. Parameters ---------- pdos_indices : list of list, optional Sets of indices of atoms whose projected DOS are summed over. The indices start with 0. An example is as follwos: pdos_indices=[[0, 1], [2, 3, 4, 5]] Default is None, which means pdos_indices=[[i] for i in range(natom)] legend : list of instances such as str or int, optional The str(instance) are shown in legend. It has to be len(pdos_indices)==len(legend). Default is None. When None, legend is not shown. """ import matplotlib.pyplot as plt fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._pdos.plot(ax, indices=pdos_indices, legend=legend, draw_grid=False) ax.set_ylim((0, None)) return plt def write_partial_DOS(self, filename="partial_dos.dat"): """Write projected DOS to text file.""" warnings.warn( "Phonopy.write_partial_DOS() is deprecated. " "Use Phonopy.write_projected_dos() (lowercase on DOS).", DeprecationWarning, ) self.write_projected_dos(filename=filename) def write_projected_dos(self, filename="projected_dos.dat"): """Write projected DOS to text file.""" self._pdos.write(filename=filename) # Thermal property def run_thermal_properties( self, t_min=0, t_max=1000, t_step=10, temperatures=None, cutoff_frequency=None, pretend_real=False, band_indices=None, is_projection=False, ): """Run calculation of thermal properties at constant volume. In phonopy, imaginary frequencies are represented as negative real value. Under this situation, `cutoff_frequency` is used to ignore phonon modes that have frequencies less than `cutoff_frequency`. Parameters ---------- t_min, t_max, t_step : float, optional Minimum and maximum temperatures and the interval in this temperature range. Default values are 0, 1000, and 10. temperatures : array_like, optional Temperature points where thermal properties are calculated. When this is set, t_min, t_max, and t_step are ignored. cutoff_frequency : float, optional Ignore phonon modes whose frequencies are smaller than this value. Default is None, which gives cutoff frequency as zero. pretend_real : bool, optional Use absolute value of phonon frequency when True. Default is False. band_indices : array_like, optional Band indices starting with 0. Normally the numbers correspond to phonon bands in ascending order of phonon frequencies. Thermal properties are calculated only including specified bands. Note that use of this results in unphysical values, and it is not recommended to use this feature. Default is None. is_projection : bool, optional When True, fractions of squeared eigenvector elements are multiplied to mode thermal property quantities at respective phonon modes. Note that use of this results in unphysical values, and it is not recommended to use this feature. Default is False. """ if self._mesh is None: msg = "run_mesh has to be done before run_thermal_properties." raise RuntimeError(msg) tp = ThermalProperties( self._mesh, cutoff_frequency=cutoff_frequency, pretend_real=pretend_real, band_indices=band_indices, is_projection=is_projection, ) if temperatures is None: tp.set_temperature_range(t_step=t_step, t_max=t_max, t_min=t_min) else: tp.temperatures = temperatures tp.run() self._thermal_properties = tp def set_thermal_properties( self, t_step=10, t_max=1000, t_min=0, temperatures=None, is_projection=False, band_indices=None, cutoff_frequency=None, pretend_real=False, ): """Run calculation of thermal properties at constant volume.""" warnings.warn( "Phonopy.set_thermal_properties() is deprecated. " "Use Phonopy.run_thermal_properties()", DeprecationWarning, ) self.run_thermal_properties( t_step=t_step, t_max=t_max, t_min=t_min, temperatures=temperatures, is_projection=is_projection, band_indices=band_indices, cutoff_frequency=cutoff_frequency, pretend_real=pretend_real, ) def get_thermal_properties_dict(self): """Return thermal properties. Returns ------- A dictionary of thermal properties with keys of 'temperatures', 'free_energy', 'entropy', and 'heat_capacity'. Each value of corresponding key is as follows: temperatures: ndarray shape=(temperatures, ), dtype='double' free_energy : ndarray shape=(temperatures, ), dtype='double' entropy : ndarray shape=(temperatures, ), dtype='double' heat_capacity : ndarray shape=(temperatures, ), dtype='double' """ keys = ("temperatures", "free_energy", "entropy", "heat_capacity") return dict(zip(keys, self._thermal_properties.thermal_properties)) def get_thermal_properties(self): """Return thermal properties. Returns ------- (temperatures, free energy, entropy, heat capacity) """ warnings.warn( "Phonopy.get_thermal_properties() is deprecated. " "Use Phonopy.get_thermal_properties_dict().", DeprecationWarning, ) tp = self.get_thermal_properties_dict() return ( tp["temperatures"], tp["free_energy"], tp["entropy"], tp["heat_capacity"], ) def plot_thermal_properties(self): """Plot thermal properties.""" import matplotlib.pyplot as plt plt.rcParams["pdf.fonttype"] = 42 plt.rcParams["font.family"] = "serif" fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._thermal_properties.plot(plt) temps = self._thermal_properties.temperatures ax.set_xlim((0, temps[-1])) return plt def write_yaml_thermal_properties(self, filename="thermal_properties.yaml"): """Write thermal properties in yaml format.""" self._thermal_properties.write_yaml(filename=filename) # Thermal displacement def run_thermal_displacements( self, t_min=0, t_max=1000, t_step=10, temperatures=None, direction=None, freq_min=None, freq_max=None, ): """Run thermal displacements calculation. Parameters ---------- t_min, t_max, t_step : float, optional Minimum and maximum temperatures and the interval in this temperature range. Default valuues are 0, 1000, and 10. temperatures : array_like, optional Temperature points where thermal properties are calculated. When this is set, t_min, t_max, and t_step are ignored. direction : array_like, optional Projection direction in reduced coordinates. Default is None, i.e., no projection. dtype=float, shape=(3,) freq_min, freq_max : float, optional Phonon frequencies larger than freq_min and smaller than freq_max are included. Default is None, i.e., all phonons. """ if self._dynamical_matrix is None: msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) if self._mesh is None: msg = "run_mesh has to be done." raise RuntimeError(msg) mesh_nums = self._mesh.mesh_numbers ir_grid_points = self._mesh.ir_grid_points if not self._mesh.with_eigenvectors: msg = "run_mesh has to be done with with_eigenvectors=True." raise RuntimeError(msg) if np.prod(mesh_nums) != len(ir_grid_points): msg = "run_mesh has to be done with is_mesh_symmetry=False." raise RuntimeError(msg) if direction is not None: projection_direction = np.dot(direction, self._primitive.cell) td = ThermalDisplacements( self._mesh, projection_direction=projection_direction, freq_min=freq_min, freq_max=freq_max, ) else: td = ThermalDisplacements(self._mesh, freq_min=freq_min, freq_max=freq_max) if temperatures is None: td.set_temperature_range(t_min, t_max, t_step) else: td.temperatures = temperatures td.run() self._thermal_displacements = td def set_thermal_displacements( self, t_step=10, t_max=1000, t_min=0, temperatures=None, direction=None, freq_min=None, freq_max=None, ): """Run thermal displacements calculation.""" warnings.warn( "Phonopy.set_thermal_displacements() is deprecated. " "Use Phonopy.run_thermal_displacements()", DeprecationWarning, ) self.run_thermal_displacements( t_min=t_min, t_max=t_max, t_step=t_step, temperatures=temperatures, direction=direction, freq_min=freq_min, freq_max=freq_max, ) def get_thermal_displacements_dict(self): """Return thermal displacements.""" if self._thermal_displacements is None: msg = "run_thermal_displacements has to be done." raise RuntimeError(msg) td = self._thermal_displacements return { "temperatures": td.temperatures, "thermal_displacements": td.thermal_displacements, } def get_thermal_displacements(self): """Return thermal displacements.""" warnings.warn( "Phonopy.get_thermal_displacements() is deprecated. " "Use Phonopy.get_thermal_displacements_dict()", DeprecationWarning, ) td = self.get_thermal_displacements_dict() return (td["temperatures"], td["thermal_displacements"]) def plot_thermal_displacements(self, is_legend=False): """Plot thermal displacements.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._thermal_displacements.plot(plt, is_legend=is_legend) temps, _ = self._thermal_displacements.get_thermal_displacements() ax.set_xlim((0, temps[-1])) return plt def write_yaml_thermal_displacements(self): """Write thermal displacements in yaml format.""" self._thermal_displacements.write_yaml() # Thermal displacement matrix def run_thermal_displacement_matrices( self, t_min=0, t_max=1000, t_step=10, temperatures=None, freq_min=None, freq_max=None, ): """Run thermal displacement matrices calculation. Parameters ---------- t_min, t_max, t_step : float, optional Minimum and maximum temperatures and the interval in this temperature range. Default valuues are 0, 1000, and 10. freq_min, freq_max : float, optional Phonon frequencies larger than freq_min and smaller than freq_max are included. Default is None, i.e., all phonons. temperatures : array_like, optional Temperature points where thermal properties are calculated. When this is set, t_min, t_max, and t_step are ignored. Default is None. """ if self._dynamical_matrix is None: msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) if self._mesh is None: msg = "run_mesh has to be done." raise RuntimeError(msg) mesh_nums = self._mesh.mesh_numbers ir_grid_points = self._mesh.ir_grid_points if not self._mesh.with_eigenvectors: msg = "run_mesh has to be done with with_eigenvectors=True." raise RuntimeError(msg) if np.prod(mesh_nums) != len(ir_grid_points): msg = "run_mesh has to be done with is_mesh_symmetry=False." raise RuntimeError(msg) tdm = ThermalDisplacementMatrices( self._mesh, freq_min=freq_min, freq_max=freq_max, lattice=self._primitive.cell.T, ) if temperatures is None: tdm.set_temperature_range(t_min, t_max, t_step) else: tdm.temperatures = temperatures tdm.run() self._thermal_displacement_matrices = tdm def set_thermal_displacement_matrices( self, t_step=10, t_max=1000, t_min=0, freq_min=None, freq_max=None, t_cif=None ): """Run thermal displacement matrices calculation.""" warnings.warn( "Phonopy.set_thermal_displacement_matrices() is " "deprecated. Use Phonopy.run_thermal_displacements()", DeprecationWarning, ) if t_cif is None: temperatures = None else: temperatures = [ t_cif, ] self.run_thermal_displacement_matrices( t_min=t_min, t_max=t_max, t_step=t_step, temperatures=temperatures, freq_min=freq_min, freq_max=freq_max, ) def get_thermal_displacement_matrices_dict(self): """Return thermal displacement matrices.""" if self._thermal_displacement_matrices is None: msg = "run_thermal_displacement_matrices has to be done." raise RuntimeError(msg) tdm = self._thermal_displacement_matrices return { "temperatures": tdm.temperatures, "thermal_displacement_matrices": tdm.thermal_displacement_matrices, "thermal_displacement_matrices_cif": tdm.thermal_displacement_matrices_cif, } def get_thermal_displacement_matrices(self): """Return thermal displacement matrices.""" warnings.warn( "Phonopy.get_thermal_displacement_matrices() is " "deprecated. Use " "Phonopy.get_thermal_displacement_matrices_dict()", DeprecationWarning, ) tdm = self.get_thermal_displacement_matrices_dict() return (tdm["temperatures"], tdm["thermal_displacement_matrices"]) def write_yaml_thermal_displacement_matrices(self): """Write thermal displacement matrices in yaml format.""" self._thermal_displacement_matrices.write_yaml() def write_thermal_displacement_matrix_to_cif(self, temperature_index): """Write thermal displacement matrices at a termperature in cif.""" self._thermal_displacement_matrices.write_cif( self._primitive, temperature_index ) def write_animation( self, q_point=None, anime_type="v_sim", band_index=None, amplitude=None, num_div=None, shift=None, filename=None, ): """Write atomic modulations in animation format. Returns ------- str Output filename. """ if self._dynamical_matrix is None: msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) if anime_type in ("arc", "xyz", "jmol", "poscar"): if band_index is None or amplitude is None or num_div is None: msg = "Parameters are not correctly set for animation." raise RuntimeError(msg) return write_animation( self._dynamical_matrix, q_point=q_point, anime_type=anime_type, band_index=band_index, amplitude=amplitude, num_div=num_div, shift=shift, factor=self._factor, filename=filename, ) # Atomic modulation of normal mode def set_modulations( self, dimension, phonon_modes, delta_q=None, derivative_order=None, nac_q_direction=None, ): """Generate atomic displacements of phonon modes. The design of this feature is not very satisfactory, and thus API. Therefore it should be reconsidered someday in the fugure. Parameters ---------- dimension : array_like Supercell dimension with respect to the primitive cell. dtype='intc', shape=(3, ), (3, 3), (9, ) phonon_modes : list of phonon mode settings Each element of the outer list gives one phonon mode information: [q-point, band index (int), amplitude (float), phase (float)] In each list of the phonon mode information, the first element is a list that represents q-point in reduced coordinates. The second, third, and fourth elements show the band index starting with 0, amplitude, and phase factor, respectively. nac_q_direction : array_like q-point direction from Gamma-point in fractional coordinates of reciprocal basis vectors. Only the direction is used, i.e., (q_direction / |q_direction|) is computed and used. This parameter is activated only at q=(0, 0, 0). shape=(3,), dtype='double' """ if self._dynamical_matrix is None: msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) self._modulation = Modulation( self._dynamical_matrix, dimension, phonon_modes, delta_q=delta_q, derivative_order=derivative_order, nac_q_direction=nac_q_direction, factor=self._factor, ) self._modulation.run() def get_modulated_supercells(self): """Return cells with atom modulations. list of PhonopyAtoms Modulated structures. """ return self._modulation.get_modulated_supercells() def get_modulations_and_supercell(self): """Return atomic modulations and perfect supercell. (modulations, supercell) modulations: Atomic modulations of supercell in Cartesian coordinates supercell: Supercell as an PhonopyAtoms instance. """ return self._modulation.get_modulations_and_supercell() def write_modulations(self): """Write modulated structures to MPOSCAR's.""" self._modulation.write() def write_yaml_modulations(self): """Write atomic modulations in yaml format.""" self._modulation.write_yaml() # Irreducible representation def set_irreps( self, q, is_little_cogroup=False, nac_q_direction=None, degeneracy_tolerance=1e-4, ): """Identify ir-reps of phonon modes. The design of this API is not very satisfactory and is expceted to be redesined in the next major versions once the use case of the API for ir-reps feature becomes clearer. nac_q_direction : array_like q-point direction from Gamma-point in fractional coordinates of reciprocal basis vectors. Only the direction is used, i.e., (q_direction / |q_direction|) is computed and used. This parameter is activated only at q=(0, 0, 0). shape=(3,), dtype='double' """ if self._dynamical_matrix is None: msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) self._irreps = IrReps( self._dynamical_matrix, q, is_little_cogroup=is_little_cogroup, nac_q_direction=nac_q_direction, factor=self._factor, symprec=self._symprec, degeneracy_tolerance=degeneracy_tolerance, log_level=self._log_level, ) return self._irreps.run() def get_irreps(self): """Return Ir-reps.""" return self._irreps def show_irreps(self, show_irreps=False): """Show Ir-reps.""" self._irreps.show(show_irreps=show_irreps) def write_yaml_irreps(self, show_irreps=False): """Write Ir-reps in yaml format.""" self._irreps.write_yaml(show_irreps=show_irreps) # Group velocity def set_group_velocity(self, q_length=None): """Prepare group velocity calculation.""" warnings.warn( "Phonopy.set_group_velocity() is deprecated. " "No need to call this. gv_delta_q " "(q_length) is set at Phonopy.__init__().", DeprecationWarning, ) self._gv_delta_q = q_length self._set_group_velocity() def get_group_velocity(self): """Return group velocities.""" warnings.warn( "Phonopy.get_group_velocities_on_bands is deprecated. " "Use Phonopy.[mode].group_velocities attribute or " "Phonopy.get_[mode]_dict()[group_velocities], where " "[mode] is band_structure, mesh, or qpoints.", DeprecationWarning, ) return self._group_velocity.get_group_velocity() def get_group_velocity_at_q(self, q_point): """Return group velocity at a q-point.""" if self._group_velocity is None: self._set_group_velocity() self._group_velocity.run([q_point]) return self._group_velocity.group_velocities[0] def get_group_velocities_on_bands(self): """Return group velocities calculated on band structure.""" warnings.warn( "Phonopy.get_group_velocities_on_bands is deprecated. " "Use Phonopy.get_band_structure_dict()['group_velocities'].", DeprecationWarning, ) return self._band_structure.group_velocities # Moment def run_moment(self, order=1, is_projection=False, freq_min=None, freq_max=None): """Run moment calculation.""" if self._mesh is None: msg = "run_mesh has to be done before run_moment." raise RuntimeError(msg) else: if is_projection: if self._mesh.eigenvectors is None: return RuntimeError( "run_mesh has to be done with with_eigenvectors=True." ) self._moment = PhononMoment( self._mesh.frequencies, weights=self._mesh.weights, eigenvectors=self._mesh.eigenvectors, ) else: self._moment = PhononMoment( self._mesh.get_frequencies(), weights=self._mesh.get_weights() ) if freq_min is not None or freq_max is not None: self._moment.set_frequency_range(freq_min=freq_min, freq_max=freq_max) self._moment.run(order=order) def set_moment(self, order=1, is_projection=False, freq_min=None, freq_max=None): """Run moment calculation.""" warnings.warn( "Phonopy.set_moment() is deprecated. " "Use Phonopy.run_moment().", DeprecationWarning, ) self.run_moment( order=order, is_projection=is_projection, freq_min=freq_min, freq_max=freq_max, ) def get_moment(self): """Return moment.""" return self._moment.moment def init_dynamic_structure_factor( self, Qpoints, T, atomic_form_factor_func=None, scattering_lengths=None, freq_min=None, freq_max=None, ): """Initialize dynamic structure factor calculation. ******************************************************************* This is still an experimental feature. API can be changed without notification. ******************************************************************* Need to call DynamicStructureFactor.run() to start calculation. Parameters ---------- Qpoints: array_like Q-points in any Brillouin zone. dtype='double' shape=(qpoints, 3) T: float Temperature in K. atomic_form_factor_func: Function object Function that returns atomic form factor (``func`` below): f_params = {'Na': [3.148690, 2.594987, 4.073989, 6.046925, 0.767888, 0.070139, 0.995612, 14.1226457, 0.968249, 0.217037, 0.045300], 'Cl': [1.061802, 0.144727, 7.139886, 1.171795, 6.524271, 19.467656, 2.355626, 60.320301, 35.829404, 0.000436, -34.916604],b| def get_func_AFF(f_params): def func(symbol, Q): return atomic_form_factor_WK1995(Q, f_params[symbol]) return func scattering_lengths: dictionary Coherent scattering lengths averaged over isotopes and spins. Supposed for INS. For example, {'Na': 3.63, 'Cl': 9.5770}. freq_min, freq_min: float Minimum and maximum phonon frequencies to determine whether phonons are included in the calculation. """ if self._mesh is None: msg = ( "run_mesh has to be done before initializing dynamic" "structure factor." ) raise RuntimeError(msg) if not self._mesh.with_eigenvectors: msg = "run_mesh has to be called with with_eigenvectors=True." raise RuntimeError(msg) if np.prod(self._mesh.mesh_numbers) != len(self._mesh.ir_grid_points): msg = "run_mesh has to be done with is_mesh_symmetry=False." raise RuntimeError(msg) self._dynamic_structure_factor = DynamicStructureFactor( self._mesh, Qpoints, T, atomic_form_factor_func=atomic_form_factor_func, scattering_lengths=scattering_lengths, freq_min=freq_min, freq_max=freq_max, ) def run_dynamic_structure_factor( self, Qpoints, T, atomic_form_factor_func=None, scattering_lengths=None, freq_min=None, freq_max=None, ): """Run dynamic structure factor calculation. See the detail of parameters at Phonopy.init_dynamic_structure_factor(). """ self.init_dynamic_structure_factor( Qpoints, T, atomic_form_factor_func=atomic_form_factor_func, scattering_lengths=scattering_lengths, freq_min=freq_min, freq_max=freq_max, ) self._dynamic_structure_factor.run() def set_dynamic_structure_factor( self, Qpoints, T, atomic_form_factor_func=None, scattering_lengths=None, freq_min=None, freq_max=None, run_immediately=True, ): """Run dynamic structure factor calculation.""" warnings.warn( "Phonopy.set_dynamic_structure_factor() is deprecated. " "Use Phonopy.run_dynamic_structure_factor()", DeprecationWarning, ) if run_immediately: self.run_dynamic_structure_factor( Qpoints, T, atomic_form_factor_func=atomic_form_factor_func, scattering_lengths=scattering_lengths, freq_min=freq_min, freq_max=freq_max, ) else: self.init_dynamic_structure_factor( Qpoints, T, atomic_form_factor_func=atomic_form_factor_func, scattering_lengths=scattering_lengths, freq_min=freq_min, freq_max=freq_max, ) def get_dynamic_structure_factor(self): """Return dynamic structure factors.""" return ( self._dynamic_structure_factor.qpoints, self._dynamic_structure_factor.dynamic_structure_factors, ) def run_random_displacements( self, temperature, number_of_snapshots=1, random_seed=None, dist_func=None, cutoff_frequency=None, ): """Generate random displacements from phonon structure. Some more details are written at generate_displacements. temperature : float Temperature. number_of_snapshots : int Number of snapshots with random displacements created. random_seed : 32bit unsigned int Random seed. dist_func : str, None Harmonic oscillator distribution function either by 'quantum' or 'classical'. Default is None, corresponding to 'quantum'. cutoff_frequency : float Phonon frequency in THz below that phonons are ignored to generate random displacements. """ self._random_displacements = RandomDisplacements( self._supercell, self._primitive, self._force_constants, dist_func=dist_func, cutoff_frequency=cutoff_frequency, factor=self._factor, ) self._random_displacements.run( temperature, number_of_snapshots=number_of_snapshots, random_seed=random_seed, ) def save(self, filename="phonopy_params.yaml", settings=None, hdf5_settings=None): """Save phonopy parameters into file. Parameters ---------- filename: str, optional File name. Default is "phonopy_params.yaml" settings: dict, optional It is described which parameters are written out. Only the settings expected to be updated from the following default settings are needed to be set in the dictionary. The possible parameters and their default settings are: {'force_sets': True, 'displacements': True, 'force_constants': False, 'born_effective_charge': True, 'dielectric_constant': True} This default settings are updated by {'force_constants': True} when dataset is None and force_constants is not None unless {'force_constants': False} is specified. hdf5_settings: dict, optional (To be implemented) Force constants and force_sets are stored in hdf5 file when they are activated in the dict. The dict has the following keys. The default filename is the filename of yaml file where '.yaml' is replaced by '.hdf5'. 'filename' : str 'force_constants': bool (default=False) 'force_sets': bool (default=False) """ if hdf5_settings is not None: msg = "hdf5_settings parameter has not yet been implemented." raise NotImplementedError(msg) if settings is None: _settings = {} else: _settings = settings.copy() if _settings.get("force_constants") is False: pass elif not forces_in_dataset(self.dataset) and self.force_constants is not None: _settings.update({"force_constants": True}) phpy_yaml = PhonopyYaml(settings=_settings) phpy_yaml.set_phonon_info(self) with open(filename, "w") as w: w.write(str(phpy_yaml)) ################### # private methods # ################### def _run_force_constants_from_forces( self, distributed_atom_list=None, fc_calculator=None, fc_calculator_options=None, decimals=None, ): if self._displacement_dataset is not None: if fc_calculator is not None: disps, forces = get_displacements_and_forces(self._displacement_dataset) self._force_constants = get_fc2( self._supercell, self._primitive, disps, forces, fc_calculator=fc_calculator, fc_calculator_options=fc_calculator_options, atom_list=distributed_atom_list, log_level=self._log_level, symprec=self._symprec, ) else: if "displacements" in self._displacement_dataset: lines = [ "Type-II dataset for displacements and forces was " "given. fc_calculator", "(external force constants calculator) is required " "to produce force constants.", ] raise RuntimeError("\n".join(lines)) self._force_constants = get_phonopy_fc2( self._supercell, self._symmetry, self._displacement_dataset, atom_list=distributed_atom_list, decimals=decimals, ) def _set_dynamical_matrix(self): self._dynamical_matrix = None if self._is_symmetry and self._nac_params is not None: borns, epsilon = symmetrize_borns_and_epsilon( self._nac_params["born"], self._nac_params["dielectric"], self._primitive, symprec=self._symprec, ) nac_params = self._nac_params.copy() nac_params.update({"born": borns, "dielectric": epsilon}) else: nac_params = self._nac_params if self._supercell is None or self._primitive is None: raise RuntimeError("Supercell or primitive is not created.") if self._force_constants is None: raise RuntimeError("Force constants are not prepared.") if self._primitive.masses is None: raise RuntimeError("Atomic masses are not correctly set.") self._dynamical_matrix = get_dynamical_matrix( self._force_constants, self._supercell, self._primitive, nac_params, self._frequency_scale_factor, self._dynamical_matrix_decimals, symprec=self._symprec, log_level=self._log_level, ) # DynamialMatrix instance transforms force constants in correct # type of numpy array. self._force_constants = self._dynamical_matrix.force_constants if self._group_velocity is not None: self._set_group_velocity() def _set_group_velocity(self): if self._dynamical_matrix is None: raise RuntimeError("Dynamical matrix has not yet built.") if ( self._dynamical_matrix.is_nac() and self._dynamical_matrix.nac_method == "gonze" and self._gv_delta_q is None ): # noqa E129 if self._log_level: msg = "Group velocity calculation:\n" text = ( "Analytical derivative of dynamical matrix is not " "implemented for NAC by Gonze et al. Instead " "numerical derivative of it is used with dq=%.1e " "for group velocity calculation." % GroupVelocity.Default_q_length ) msg += textwrap.fill( text, initial_indent=" ", subsequent_indent=" ", width=70 ) print(msg) self._group_velocity = GroupVelocity( self._dynamical_matrix, q_length=self._gv_delta_q, symmetry=self._primitive_symmetry, frequency_factor_to_THz=self._factor, ) def _search_symmetry(self): self._symmetry = Symmetry(self._supercell, self._symprec, self._is_symmetry) def _search_primitive_symmetry(self): self._primitive_symmetry = Symmetry( self._primitive, self._symprec, self._is_symmetry ) if len(self._symmetry.pointgroup_operations) != len( self._primitive_symmetry.pointgroup_operations ): print( "Warning: Point group symmetries of supercell and primitive" "cell are different." ) def _build_supercell(self): self._supercell = get_supercell( self._unitcell, self._supercell_matrix, self._symprec ) def _build_supercells_with_displacements(self): all_positions = [] if "first_atoms" in self._displacement_dataset: # type-1 for disp in self._displacement_dataset["first_atoms"]: positions = self._supercell.positions positions[disp["number"]] += disp["displacement"] all_positions.append(positions) elif "displacements" in self._displacement_dataset: for disp in self._displacement_dataset["displacements"]: all_positions.append(self._supercell.positions + disp) else: raise RuntimeError("displacement_dataset is not set.") supercells = [] for positions in all_positions: supercells.append( PhonopyAtoms( numbers=self._supercell.numbers, masses=self._supercell.masses, magnetic_moments=self._supercell.magnetic_moments, positions=positions, cell=self._supercell.cell, ) ) self._supercells_with_displacements = supercells def _build_primitive_cell(self): """Create primitive cell. primitive_matrix: Relative axes of primitive cell to the input unit cell. Relative axes to the supercell is calculated by: supercell_matrix^-1 * primitive_matrix Therefore primitive cell lattice is finally calculated by: (supercell_lattice * (supercell_matrix)^-1 * primitive_matrix)^T """ inv_supercell_matrix = np.linalg.inv(self._supercell_matrix) if self._primitive_matrix is None: trans_mat = inv_supercell_matrix else: trans_mat = np.dot(inv_supercell_matrix, self._primitive_matrix) try: self._primitive = get_primitive( self._supercell, trans_mat, self._symprec, store_dense_svecs=self._store_dense_svecs, ) except ValueError: msg = ( "Creating primitive cell is failed. " "PRIMITIVE_AXIS may be incorrectly specified." ) raise RuntimeError(msg) def _set_primitive_matrix(self, primitive_matrix): pmat = get_primitive_matrix(primitive_matrix, symprec=self._symprec) if isinstance(pmat, str) and pmat == "auto": return guess_primitive_matrix(self._unitcell, symprec=self._symprec) else: return pmat def _shape_supercell_matrix(self, smat): return shape_supercell_matrix(smat) phonopy-2.13.1/phonopy/api_qha.py000066400000000000000000000407101420207747400167530ustar00rootroot00000000000000"""API for QHA calculation.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings from phonopy.qha.core import QHA, BulkModulus class PhonopyQHA: """PhonopyQHA API.""" def __init__( self, volumes=None, electronic_energies=None, temperatures=None, free_energy=None, cv=None, entropy=None, eos="vinet", t_max=None, energy_plot_factor=None, verbose=False, ): """Init method. Notes ----- The first two parameters have to be in this order for the backward compatibility. Parameters ---------- volumes: array_like Unit cell volumes (V) in angstrom^3. dtype='double' shape=(volumes,) electronic_energies: array_like Electronic energies (U_el) or electronic free energies (F_el) in eV. It is assumed as formar if ndim==1 and latter if ndim==2. dtype='double' shape=(volumes,) or (temperatuers, volumes) temperatures: array_like Temperatures ascending order (T) in K. dtype='double' shape=(temperatures,) free_energy: array_like Phonon Helmholtz free energy (F_ph) in kJ/mol. dtype='double' shape=(temperatuers, volumes) cv: array_like Phonon heat capacity at constant volume in J/K/mol. dtype='double' shape=(temperatuers, volumes) entropy: array_like Phonon entropy at constant volume (S_ph) in J/K/mol. dtype='double' shape=(temperatuers, volumes) eos: str Equation of state used for fitting F vs V. 'vinet', 'murnaghan' or 'birch_murnaghan'. t_max: float Maximum temperature to be calculated. This has to be not greater than the temperature of the third element from the end of 'temperatre' elements. If max_t=None, the temperature of the third element from the end is used. energy_plot_factor: float This value is multiplied to energy like values only in plotting. verbose: boolean Show log or not. """ self._bulk_modulus = BulkModulus(volumes, electronic_energies, eos=eos) if temperatures is not None: self._qha = QHA( volumes, electronic_energies, temperatures, cv, entropy, free_energy, eos=eos, t_max=t_max, energy_plot_factor=energy_plot_factor, ) self._qha.run(verbose=verbose) @property def bulk_modulus(self): """Return bulk modulus computed without phonon contribution. Returns ------- float Bulk modulus calculated without phonon contribution. """ return self._bulk_modulus.bulk_modulus @property def thermal_expansion(self): """Return thermal expansion coefficients at temperatures. Returns ------- list Thermal expansion coefficients at temperatues. shape=(temperatures, ) """ return self._qha.thermal_expansion @property def helmholtz_volume(self): """Return free_energies at volumes. Returns ------- ndarray Helmholtz free energies calculated at temperatures and volumes. shape=(temperatures, volumes) """ return self._qha.helmholtz_volume @property def volume_temperature(self): """Return volumes at temperatures. Returns ------- ndarray Equilibrium volumes at temperatures shape=(temperatures,), dtype=float """ return self._qha.volume_temperature @property def gibbs_temperature(self): """Return Gibbs free energies at temperatures. Returns ------- ndarray Gibbs free energies at temperatures. shape=(temperatures, ), dtype=float """ return self._qha.gibbs_temperature @property def bulk_modulus_temperature(self): """Return bulk modulus at temperatures. Returns ------- ndarray Bulk modulus at constant pressure and temperatures shape=(temperatures, ), dtype=float """ return self._qha.bulk_modulus_temperature @property def heat_capacity_P_numerical(self): """Return heat capacities at constant pressure at temperatures. These values are calculated by -T*d^2G/dT^2. Returns ------- list Heat capacity at constant pressure and temperatures. shape=(temperatures, ) """ return self._qha.get_heat_capacity_P_numerical() @property def heat_capacity_P_polyfit(self): """Return heat capacities at constant pressure at temperatures. Note ---- This does not work when temperature dependent electronic_energies is supplied. Returns ------- list Heat capacities at constant pressure at temperatures, which are calculated from the values obtained by polynomial fittings of Cv and S. shape=(temperatures, ) """ return self._qha.heat_capacity_P_polyfit @property def gruneisen_temperature(self): """Return Gruneisen parameters at temperatures. Returns ------- list Thermodynamic Gruneisen parameters at temperatures. shape=(temperatures, ) """ return self._qha.gruneisen_temperature def get_bulk_modulus_parameters(self): """Return temperature independent bulk modulus EOS fitting parameters. These values are those computed without phonon free energy. (lowest energy, bulk modulus, b_prime, equilibrium volume) """ return self._bulk_modulus.get_parameters() def write_helmholtz_volume(self, filename="helmholtz-volume.dat"): """Write Helmholtz free energy vs volume in file.""" self._qha.write_helmholtz_volume(filename=filename) def write_helmholtz_volume_fitted( self, thin_number, filename="helmholtz-volume_fitted.dat" ): """Write Helmholtz free energy (fitted) vs volume in file.""" self._qha.write_helmholtz_volume_fitted(thin_number, filename=filename) def write_volume_temperature(self, filename="volume-temperature.dat"): """Write volume vs temperature in file.""" self._qha.write_volume_temperature(filename=filename) def write_thermal_expansion(self, filename="thermal_expansion.dat"): """Write thermal expansion vs temperature in file.""" self._qha.write_thermal_expansion(filename=filename) def write_gibbs_temperature(self, filename="gibbs-temperature.dat"): """Write Gibbs free energy vs temperature in file.""" self._qha.write_gibbs_temperature(filename=filename) def write_bulk_modulus_temperature(self, filename="bulk_modulus-temperature.dat"): """Write bulk modulus vs temperature in file.""" self._qha.write_bulk_modulus_temperature(filename=filename) def plot_bulk_modulus(self): """Return pyplot of bulk modulus fitting curve.""" return self._bulk_modulus.plot() def plot_qha(self, thin_number=10, volume_temp_exp=None): """Return pyplot of QHA fitting curves at temperatures.""" return self._qha.plot(thin_number=thin_number, volume_temp_exp=volume_temp_exp) def plot_helmholtz_volume( self, thin_number=10, xlabel=r"Volume $(\AA^3)$", ylabel="Free energy" ): """Return pyplot of Helmholtz free energes vs volume at temperatures.""" return self._qha.plot_helmholtz_volume( thin_number=thin_number, xlabel=xlabel, ylabel=ylabel ) def plot_pdf_helmholtz_volume( self, thin_number=10, filename="helmholtz-volume.pdf" ): """Plot Helmholtz free energes vs volume at temperatures in pdf.""" self._qha.plot_pdf_helmholtz_volume(thin_number=thin_number, filename=filename) def plot_volume_temperature(self, exp_data=None): """Return pyplot of volume vs temperature.""" return self._qha.plot_volume_temperature(exp_data=exp_data) def plot_pdf_volume_temperature( self, exp_data=None, filename="volume-temperature.pdf" ): """Plot volume vs temperature in pdf.""" self._qha.plot_pdf_volume_temperature(exp_data=exp_data, filename=filename) def plot_thermal_expansion(self): """Return pyplot of thermal expansion vs temperature.""" return self._qha.plot_thermal_expansion() def plot_pdf_thermal_expansion(self, filename="thermal_expansion.pdf"): """Plot thermal expansion vs temperature in pdf.""" self._qha.plot_pdf_thermal_expansion(filename=filename) def plot_gibbs_temperature( self, xlabel="Temperature (K)", ylabel="Gibbs free energy" ): """Return pyplot of Gibbs free energy vs temperature.""" return self._qha.plot_gibbs_temperature(xlabel=xlabel, ylabel=ylabel) def plot_pdf_gibbs_temperature(self, filename="gibbs-temperature.pdf"): """Plot Gibbs free energy vs temperature in pdf.""" self._qha.plot_pdf_gibbs_temperature(filename=filename) def plot_bulk_modulus_temperature( self, xlabel="Temperature (K)", ylabel="Bulk modulus" ): """Return pyplot of bulk modulus vs temperature.""" return self._qha.plot_bulk_modulus_temperature(xlabel=xlabel, ylabel=ylabel) def plot_pdf_bulk_modulus_temperature( self, filename="bulk_modulus-temperature.pdf" ): """Plot bulk modulus vs temperature in pdf.""" self._qha.plot_pdf_bulk_modulus_temperature(filename=filename) def plot_heat_capacity_P_numerical(self, Z=1, exp_data=None): """Return pyplot of C_P by numerical difference vs temperature.""" return self._qha.plot_heat_capacity_P_numerical(Z=Z, exp_data=exp_data) def plot_pdf_heat_capacity_P_numerical( self, exp_data=None, filename="Cp-temperature.pdf" ): """Plot C_P by numerical difference vs temperature in pdf.""" self._qha.plot_pdf_heat_capacity_P_numerical( exp_data=exp_data, filename=filename ) def write_heat_capacity_P_numerical(self, filename="Cp-temperature.dat"): """Write C_P by numerical difference vs temperature in file.""" self._qha.write_heat_capacity_P_numerical(filename=filename) def plot_heat_capacity_P_polyfit(self, exp_data=None, Z=1): """Return pyplot of C_P by fittings vs temperature.""" return self._qha.plot_heat_capacity_P_polyfit(Z=Z, exp_data=exp_data) def plot_pdf_heat_capacity_P_polyfit( self, exp_data=None, filename="Cp-temperature_polyfit.pdf" ): """Plot C_P by fittings vs temperature in pdf.""" self._qha.plot_pdf_heat_capacity_P_polyfit(exp_data=exp_data, filename=filename) def write_heat_capacity_P_polyfit( self, filename="Cp-temperature_polyfit.dat", filename_ev="entropy-volume.dat", filename_cvv="Cv-volume.dat", filename_dsdvt="dsdv-temperature.dat", ): """Write C_P by fittings vs temperature in file.""" self._qha.write_heat_capacity_P_polyfit( filename=filename, filename_ev=filename_ev, filename_cvv=filename_cvv, filename_dsdvt=filename_dsdvt, ) def plot_gruneisen_temperature(self): """Return pyplot of Grueneisen parameter vs temperature.""" return self._qha.plot_gruneisen_temperature() def plot_pdf_gruneisen_temperature(self, filename="gruneisen-temperature.pdf"): """Plot Grueneisen parameter vs temperature in pdf.""" self._qha.plot_pdf_gruneisen_temperature(filename=filename) def write_gruneisen_temperature(self, filename="gruneisen-temperature.dat"): """Write Grueneisen parameter vs temperature in file.""" self._qha.write_gruneisen_temperature(filename=filename) def get_bulk_modulus(self): """Return bulk moduli with no phonon contribution.""" warnings.warn( "PhonopyQHA.get_bulk_modulus() is deprecated." "Use bulk_modulus attribute.", DeprecationWarning, ) return self.bulk_modulus def get_helmholtz_volume(self): """Return Helmholtz free energies at temperatures and volumes.""" warnings.warn( "PhonopyQHA.get_helmholtz_volume() is deprecated." "Use helmholtz_volume attribute.", DeprecationWarning, ) return self.helmholtz_volume def get_volume_temperature(self): """Return equilibrium volumes at temperatures.""" warnings.warn( "PhonopyQHA.get_volume_temperature() is deprecated." "Use volume_temperature attribute.", DeprecationWarning, ) return self.volume_temperature def get_thermal_expansion(self): """Return thermal expansion coefficients at temperatures.""" warnings.warn( "PhonopyQHA.get_thermal_expansion() is deprecated." "Use thermal_expansion attribute.", DeprecationWarning, ) return self.thermal_expansion def get_gibbs_temperature(self): """Return Gibbs free energies at temperatures.""" warnings.warn( "PhonopyQHA.get_gibbs_temperature() is deprecated." "Use gibbs_temperature attribute.", DeprecationWarning, ) return self.gibbs_temperature def get_bulk_modulus_temperature(self): """Return bulk moduli at temperatures.""" warnings.warn( "PhonopyQHA.get_bulk_modulus_temperature() is deprecated." "Use bulk_modulus_temperature attribute.", DeprecationWarning, ) return self.bulk_modulus_temperature def get_heat_capacity_P_numerical(self): """Return C_P calculated by numerical differentiation.""" warnings.warn( "PhonopyQHA.get_heat_capacity_P_numerical() is deprecated." "Use heat_capacity_P_numerical attribute.", DeprecationWarning, ) return self.heat_capacity_P_numerical def get_heat_capacity_P_polyfit(self): """Return C_P calculated by fittings.""" warnings.warn( "PhonopyQHA.get_heat_capacity_P_polyfit() is deprecated." "Use heat_capacity_P_polyfit attribute.", DeprecationWarning, ) return self.heat_capacity_P_polyfit def get_gruneisen_temperature(self): """Return Grueneisen paramters at temperatures.""" warnings.warn( "PhonopyQHA.get_gruneisen_temperature() is deprecated." "Use gruneisen_temperature attribute.", DeprecationWarning, ) return self.gruneisen_temperature phonopy-2.13.1/phonopy/cui/000077500000000000000000000000001420207747400155555ustar00rootroot00000000000000phonopy-2.13.1/phonopy/cui/__init__.py000066400000000000000000000031301420207747400176630ustar00rootroot00000000000000"""Routines for command user interface.""" # Copyright (C) 2021 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. phonopy-2.13.1/phonopy/cui/collect_cell_info.py000066400000000000000000000317111420207747400215710ustar00rootroot00000000000000"""Routines to collect crystal structure information.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np from phonopy.interface.calculator import ( get_default_cell_filename, read_crystal_structure, ) from phonopy.interface.phonopy_yaml import PhonopyYaml from phonopy.interface.vasp import read_vasp def collect_cell_info( supercell_matrix=None, primitive_matrix=None, interface_mode=None, cell_filename=None, chemical_symbols=None, enforce_primitive_matrix_auto=False, phonopy_yaml_cls=None, ): """Collect crystal structure information from inputs. Note ---- When the crystal structure is read from phonopy.yaml like file, ``supercell_matrix`` and ``primitive_matrix`` are ignored. Parameters ---------- supercell_matrix : array_like or None 3x3 transformation matrix or when it is a diagonal matrix, three diagonal elements. Default is None. See also shape_supercell_matrix. primitive_matrix : array_like, str, or None 3x3 transformation matrix or a character representing centring or None. Default is None. See also get_primitive_matrix. interface_mode : str or None Force calculator or crystal structure format name. cell_filename : str or None Input cell filename. chemical_symbols : list of str List of chemical symbols or unit cell. enforce_primitive_matrix_auto : bool Enforce primitive_matrix='auto' when True. Default is False. phonopy_yaml_cls : Class object PhonopyYaml like class name. This is used to return its instance when needed. Returns ------- dict : "unitcell": PhonopyAtoms Unit cell. "supercell_matrix": ndarray "primitive_matrix": ndarray "optional_structure_info": list See read_crystal_structure. "interface_mode": str Force calculator or crystal structure format name. "phonopy_yaml": None or instance of the class given by phonopy_yaml_cls Not None when crystal structure was read phonopy.yaml like file. "error_message" : str Unless error exists, this entry should not be in this dict. Otherwise, some error exists. The error message is storedin the string. """ # In some cases, interface mode falls back to phonopy_yaml mode. fallback_reason = _fallback_to_phonopy_yaml( supercell_matrix, interface_mode, cell_filename ) if fallback_reason: _interface_mode = "phonopy_yaml" elif interface_mode is None: _interface_mode = None else: _interface_mode = interface_mode.lower() if phonopy_yaml_cls is None: _phonopy_yaml_cls = PhonopyYaml else: _phonopy_yaml_cls = phonopy_yaml_cls unitcell, optional_structure_info = read_crystal_structure( filename=cell_filename, interface_mode=_interface_mode, chemical_symbols=chemical_symbols, phonopy_yaml_cls=_phonopy_yaml_cls, ) # Error check if unitcell is None: err_msg = _get_error_message( optional_structure_info, fallback_reason, cell_filename, _phonopy_yaml_cls, ) return {"error_message": err_msg} # Retrieve more information on cells ( interface_mode_out, supercell_matrix_out, primitive_matrix_out, ) = _collect_cells_info( _interface_mode, optional_structure_info, interface_mode, supercell_matrix, primitive_matrix, ) err_msg = [] unitcell_filename = optional_structure_info[0] if supercell_matrix_out is None: err_msg.append("Supercell matrix (DIM or --dim) information was not found.") if cell_filename is None and ( unitcell_filename == get_default_cell_filename(interface_mode_out) ): err_msg += [ "", "Phonopy read the crystal structure from the file having the default " "filename ", "of each calculator. In this case, supercell matrix has to be " "specified.", "Because this is the old style way of using %s," % _phonopy_yaml_cls.command_name, ] filenames = [ '"%s"' % name for name in _phonopy_yaml_cls.default_filenames[:-1] ] err_msg += [ '"%s" was read being prefered to files such as ' % unitcell_filename, '%s, or "%s".' % (", ".join(filenames), _phonopy_yaml_cls.default_filenames[-1]), ] err_msg += [ "", 'If crystal structure is expected to be read from some "*.yaml" file,', 'Please rename "%s" to something else.' % unitcell_filename, ] if np.linalg.det(unitcell.cell) < 0.0: err_msg.append("Lattice vectors have to follow the right-hand rule.") if len(err_msg) > 0: err_msg = [ 'Crystal structure was read from "%s".' % unitcell_filename ] + err_msg return {"error_message": "\n".join(err_msg)} if enforce_primitive_matrix_auto: primitive_matrix_out = "auto" if _interface_mode == "phonopy_yaml": phpy_yaml: PhonopyYaml = optional_structure_info[1] else: phpy_yaml = None return { "unitcell": unitcell, "supercell_matrix": supercell_matrix_out, "primitive_matrix": primitive_matrix_out, "optional_structure_info": optional_structure_info, "interface_mode": interface_mode_out, "phonopy_yaml": phpy_yaml, } def _fallback_to_phonopy_yaml(supercell_matrix, interface_mode, cell_filename): """Find possibility to fallback to phonopy.yaml mode. Fallback happens in any of the following cases. 1. Parsing crystal structure file in the VASP POSCAR-style failed 2. Default VASP POSCAR-style file is not found. 3. supercell_matrix is not given along with (1) or (2). Parameters ---------- supercell_matrix : array_like or None None is given when phonopy.yaml mode is expected. interface_mode : str or None None is the default mode, i.e., VASP like. cell_filename : str or None File name of VASP style crystal structure. None means the default file name, "POSCAR". Returns ------- fallback_reason : str or None This provides information how to handle after the fallback. None means fallback to phonopy.yaml mode will not happen. """ fallback_reason = None if interface_mode is None: fallback_reason = _poscar_failed(cell_filename) if fallback_reason is not None: if supercell_matrix is None: fallback_reason = "no supercell matrix given" return fallback_reason def _poscar_failed(cell_filename): """Determine if fall back happens. 1) read_vasp (parsing POSCAR-style file) is failed. --> fallback ValueError is raised by read_vasp when the POSCAR-style format is broken. By this way, we assume the input crystal structure is not in the POSCAR-style format and is in the phonopy.yaml type. 2) The file given by get_default_cell_filename('vasp') is not found at the current directory. --> fallback This is the trigger to look for the phonopy.yaml type file. 3) The given file with cell_filename is not found. --> not fallback This case will not invoke phonopy.yaml mode and here nothing is done, i.e., fallback_reason = None. This error will be caught in the following part again be handled properly (read_crystal_structure). """ fallback_reason = None try: if cell_filename is None: read_vasp(get_default_cell_filename("vasp")) else: read_vasp(cell_filename) except ValueError: # (1) see above fallback_reason = "read_vasp parsing failed" except FileNotFoundError: if cell_filename is None: # (2) see above fallback_reason = "default file not found" else: # (3) see above pass return fallback_reason def _collect_cells_info( _interface_mode, optional_structure_info, interface_mode, supercell_matrix, primitive_matrix, ): if _interface_mode == "phonopy_yaml" and optional_structure_info[1] is not None: phpy: PhonopyYaml = optional_structure_info[1] if phpy.calculator is None: interface_mode_out = interface_mode else: interface_mode_out = phpy.calculator if phpy.supercell_matrix is None: _supercell_matrix = supercell_matrix else: _supercell_matrix = phpy.supercell_matrix if primitive_matrix is not None: _primitive_matrix = primitive_matrix elif phpy.primitive_matrix is not None: _primitive_matrix = phpy.primitive_matrix else: _primitive_matrix = None else: interface_mode_out = _interface_mode _supercell_matrix = supercell_matrix _primitive_matrix = primitive_matrix supercell_matrix_out = _supercell_matrix primitive_matrix_out = _primitive_matrix return interface_mode_out, supercell_matrix_out, primitive_matrix_out def _get_error_message( optional_structure_info, fallback_reason, cell_filename, phonopy_yaml_cls, ): final_cell_filename = optional_structure_info[0] if fallback_reason is None: msg_list = [] if cell_filename != final_cell_filename: msg_list.append( 'Crystal structure file "%s" was not found.' % cell_filename ) msg_list.append( 'Crystal structure file "%s" was not found.' % final_cell_filename ) return "\n".join(msg_list) #################################### # Must be phonopy_yaml mode below. # #################################### msg_list = [] if fallback_reason in ["default file not found", "read_vasp parsing failed"]: if cell_filename: vasp_filename = cell_filename else: vasp_filename = get_default_cell_filename("vasp") if fallback_reason == "read_vasp parsing failed": msg_list.append( 'Parsing crystal structure file of "%s" failed.' % vasp_filename ) else: msg_list.append( 'Crystal structure file of "%s" was not found.' % vasp_filename ) elif fallback_reason == "no supercell matrix given": msg_list.append( "Supercell matrix (DIM or --dim) was not explicitly " "specified." ) msg_list.append( "By this reason, %s_yaml mode was invoked." % phonopy_yaml_cls.command_name ) if final_cell_filename is None: # No phonopy*.yaml file was found. filenames = ['"%s"' % name for name in phonopy_yaml_cls.default_filenames] if len(filenames) == 1: text = filenames[0] elif len(filenames) == 2: text = " and ".join(filenames) else: tail = " and ".join(filenames[-2:]) head = ", ".join(filenames[:-2]) text = head + ", " + tail msg_list.append("But %s could not be found." % text) return "\n".join(msg_list) phpy = optional_structure_info[1] if phpy is None: # Failed to parse phonopy*.yaml. msg_list.append('But parsing "%s" failed.' % final_cell_filename) return "\n".join(msg_list) phonopy-2.13.1/phonopy/cui/create_force_sets.py000066400000000000000000000144651420207747400216200ustar00rootroot00000000000000"""Utilities to create force sets for main CUI script.""" # Copyright (C) 2020 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np from phonopy.file_IO import parse_disp_yaml, write_FORCE_SETS from phonopy.interface.calculator import get_force_sets, get_force_sets_wien2k from phonopy.interface.phonopy_yaml import PhonopyYaml def create_FORCE_SETS( interface_mode, force_filenames, symmetry_tolerance=None, wien2k_P1_mode=False, force_sets_zero_mode=False, disp_filename="disp.yaml", force_sets_filename="FORCE_SETS", write_forcesets_yaml=False, log_level=0, ): """Create FORCE_SETS from phonopy_disp.yaml and calculator output files. Reading disp.yaml instead of phonopy_disp.yaml is deprecated. """ if log_level > 0: if interface_mode: print("Calculator interface: %s" % interface_mode) print('Displacements were read from "%s".' % disp_filename) if disp_filename == "disp.yaml": print("") print("NOTE:") print( " From phonopy v2.0, displacements are written into " '"phonopy_disp.yaml".' ) print( ' "disp.yaml" is still supported for reading except for ' "Wien2k interface, " ) print(" but is deprecated.") print("") if force_sets_zero_mode: print( "Forces in %s are subtracted from forces in all " "other files." % force_filenames[0] ) if disp_filename == "disp.yaml": if interface_mode == "wien2k": disp_dataset, supercell = parse_disp_yaml( filename=disp_filename, return_cell=True ) else: disp_dataset = parse_disp_yaml(filename=disp_filename) else: phpy_yaml = PhonopyYaml() phpy_yaml.read(disp_filename) supercell = phpy_yaml.supercell disp_dataset = phpy_yaml.dataset if "natom" in disp_dataset: # type-1 dataset num_atoms = disp_dataset["natom"] num_displacements = len(disp_dataset["first_atoms"]) dataset_type = 1 elif "displacements" in disp_dataset: # type-2 dataset num_atoms = disp_dataset["displacements"].shape[1] num_displacements = disp_dataset["displacements"].shape[0] dataset_type = 2 else: raise RuntimeError( "Number of atoms could not be retrieved from %s" % disp_filename ) if force_sets_zero_mode: num_displacements += 1 if not check_number_of_force_files( num_displacements, force_filenames, disp_filename ): force_sets = [] elif interface_mode == "wien2k": force_sets = get_force_sets_wien2k( force_filenames, supercell, disp_dataset, wien2k_P1_mode=wien2k_P1_mode, symmetry_tolerance=symmetry_tolerance, verbose=(log_level > 0), ) else: force_sets = get_force_sets( interface_mode, num_atoms, force_filenames, verbose=(log_level > 0), ) if force_sets: if force_sets_zero_mode: force_sets = _subtract_residual_forces(force_sets) if dataset_type == 1: for forces, disp in zip(force_sets, disp_dataset["first_atoms"]): disp["forces"] = forces elif dataset_type == 2: disp_dataset["forces"] = np.array(force_sets, dtype="double", order="C") else: raise RuntimeError("FORCE_SETS could not be created.") write_FORCE_SETS(disp_dataset, filename=force_sets_filename) if log_level > 0: print('"%s" has been created.' % force_sets_filename) if disp_filename != "disp.yaml" and write_forcesets_yaml: phpy_yaml.dataset = disp_dataset with open("phonopy_force_sets.yaml", "w") as w: w.write(str(phpy_yaml)) if log_level > 0: print('"%s" has been created.' % "phonopy_force_sets.yaml") else: if log_level > 0: print("%s could not be created." % force_sets_filename) def check_number_of_force_files(num_displacements, force_filenames, disp_filename): """Verify number of supercell force files. This function is public because being used from phono3py. """ if num_displacements != len(force_filenames): print("") print("Number of files to be read (%d) don't match to" % len(force_filenames)) print( "the number of displacements (%d) in %s." % (num_displacements, disp_filename) ) return False else: return True def _subtract_residual_forces(force_sets): for i in range(1, len(force_sets)): force_sets[i] -= force_sets[0] return force_sets[1:] phonopy-2.13.1/phonopy/cui/load.py000066400000000000000000000277661420207747400170700ustar00rootroot00000000000000"""Phonopy loader.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np import phonopy.cui.load_helper as load_helper from phonopy.api_phonopy import Phonopy from phonopy.interface.calculator import get_default_physical_units from phonopy.interface.phonopy_yaml import PhonopyYaml from phonopy.structure.cells import get_primitive_matrix def load( phonopy_yaml=None, # phonopy.yaml-like must be the first argument. supercell_matrix=None, primitive_matrix=None, is_nac=True, calculator=None, unitcell=None, supercell=None, nac_params=None, unitcell_filename=None, supercell_filename=None, born_filename=None, force_sets_filename=None, force_constants_filename=None, fc_calculator=None, fc_calculator_options=None, factor=None, frequency_scale_factor=None, produce_fc=True, is_symmetry=True, symmetrize_fc=True, is_compact_fc=True, store_dense_svecs=False, symprec=1e-5, log_level=0, ) -> Phonopy: """Create Phonopy instance from parameters and/or input files. "phonopy_yaml"-like file is parsed unless crystal structure information is given by unitcell_filename, supercell_filename, unitcell (PhonopyAtoms-like), or supercell (PhonopyAtoms-like). Even when "phonopy_yaml"-like file is parse, parameters except for crystal structure can be overwritten. Phonopy default files of 'FORCE_SETS' and 'BORN' are parsed when they are found in current directory and those data are not yet provided by other means. Crystal structure ----------------- Means to provide crystal structure(s) and their priority: 1. unitcell_filename (with supercell_matrix) 2. supercell_filename 3. unitcell (with supercell_matrix) 4. supercell. 5. phonopy_yaml Force sets or force constants ----------------------------- Optional. Means to provide information to generate force constants and their priority: 1. force_constants_filename 2. force_sets_filename 3. phonopy_yaml if force constants are found in phonoy_yaml. 4. phonopy_yaml if forces are found in phonoy_yaml.dataset. 5. 'FORCE_CONSTANTS' is searched in current directory. 6. 'force_constants.hdf5' is searched in current directory. 7. 'FORCE_SETS' is searched in current directory. When both of 3 and 4 are satisfied but not others, force constants and dataset are stored in Phonopy instance, but force constants are not produced from dataset. Parameters for non-analytical term correctiion (NAC) ---------------------------------------------------- Optional. Means to provide NAC parameters and their priority: 1. born_filename 2. nac_params 3. phonopy_yaml.nac_params if existed and is_nac=True. 4. 'BORN' is searched in current directory when is_nac=True. Parameters ---------- phonopy_yaml : str, optional Filename of "phonopy.yaml"-like file. If this is given, the data in the file are parsed. Default is None. supercell_matrix : array_like, optional Supercell matrix multiplied to input cell basis vectors. shape=(3, ) or (3, 3), where the former is considered a diagonal matrix. Default is the unit matrix. dtype=int primitive_matrix : array_like or str, optional Primitive matrix multiplied to input cell basis vectors. Default is None, which is equivalent to 'auto'. For array_like, shape=(3, 3), dtype=float. When 'F', 'I', 'A', 'C', or 'R' is given instead of a 3x3 matrix, the primitive matrix for the character found at https://spglib.github.io/spglib/definition.html is used. is_nac : bool, optional If True, look for 'BORN' file. If False, NAS is turned off. Default is True. calculator : str, optional. Calculator used for computing forces. This is used to switch the set of physical units. Default is None, which is equivalent to "vasp". unitcell : PhonopyAtoms, optional Input unit cell. Default is None. supercell : PhonopyAtoms, optional Input supercell. With given, default value of primitive_matrix is set to 'auto' (can be overwitten). supercell_matrix is ignored. Default is None. nac_params : dict, optional Parameters required for non-analytical term correction. Default is None. {'born': Born effective charges (array_like, shape=(primitive cell atoms, 3, 3), dtype=float), 'dielectric': Dielectric constant matrix (array_like, shape=(3, 3), dtype=float), 'factor': unit conversion facotr (float)} unitcell_filename : str, optional Input unit cell filename. Default is None. supercell_filename : str, optional Input supercell filename. When this is specified, supercell_matrix is ignored. Default is None. born_filename : str, optional Filename corresponding to 'BORN', a file contains non-analytical term correction parameters. force_sets_filename : str, optional Filename of a file corresponding to 'FORCE_SETS', a file contains sets of forces and displacements. Default is None. force_constants_filename : str, optional Filename of a file corresponding to 'FORCE_CONSTANTS' or 'force_constants.hdf5', a file contains force constants. Default is None. fc_calculator : str, optional Force constants calculator. Currently only 'alm'. Default is None. fc_calculator_options : str, optional Optional parameters that are passed to the external fc-calculator. This is given as one text string. How to parse this depends on the fc-calculator. For alm, each parameter is splitted by comma ',', and each set of key and value pair is written in 'key = value'. factor : float, optional Phonon frequency unit conversion factor. Unless specified, default unit conversion factor for each calculator is used. frequency_scale_factor : float, optional Factor multiplied to calculated phonon frequency. Default is None, i.e., effectively 1. produce_fc : bool, optional Setting False, force constants are not calculated from displacements and forces. Default is True. is_symmetry : bool, optional Setting False, crystal symmetry except for lattice translation is not considered. Default is True. symmetrize_fc : bool, optional Setting False, force constants are not symmetrized when creating force constants from displacements and forces. Default is True. is_compact_fc : bool, optional Force constants are produced in the array whose shape is True: (primitive, supecell, 3, 3) False: (supercell, supecell, 3, 3) where 'supercell' and 'primitive' indicate number of atoms in these cells. Default is True. store_dense_svecs : bool, optional This is for the test use. Do not set True. Default is False. symprec : float, optional Tolerance used to find crystal symmetry. Default is 1e-5. log_level : int, optional Verbosity control. Default is 0. """ if ( supercell is not None or supercell_filename is not None or unitcell is not None or unitcell_filename is not None ): if primitive_matrix is None: _primitive_matrix = "auto" else: _primitive_matrix = primitive_matrix cell, smat, pmat = load_helper.get_cell_settings( supercell_matrix=supercell_matrix, primitive_matrix=_primitive_matrix, unitcell=unitcell, supercell=supercell, unitcell_filename=unitcell_filename, supercell_filename=supercell_filename, calculator=calculator, symprec=symprec, log_level=log_level, ) _calculator = calculator _nac_params = nac_params _dataset = None _fc = None elif phonopy_yaml is not None: phpy_yaml = PhonopyYaml() phpy_yaml.read(phonopy_yaml) cell = phpy_yaml.unitcell smat = phpy_yaml.supercell_matrix if smat is None: smat = np.eye(3, dtype="intc", order="C") if primitive_matrix is not None: pmat = get_primitive_matrix(primitive_matrix, symprec=symprec) else: pmat = phpy_yaml.primitive_matrix if nac_params is not None: _nac_params = nac_params elif is_nac: _nac_params = phpy_yaml.nac_params else: _nac_params = None _dataset = phpy_yaml.dataset _fc = phpy_yaml.force_constants if calculator is None: _calculator = phpy_yaml.calculator else: _calculator = calculator else: msg = "Cell information could not found. " "Phonopy instance loading failed." raise RuntimeError(msg) if log_level and _calculator is not None: print('Set "%s" mode.' % _calculator) # units keywords: factor, nac_factor, distance_to_A units = get_default_physical_units(_calculator) if factor is None: _factor = units["factor"] else: _factor = factor phonon = Phonopy( cell, smat, primitive_matrix=pmat, factor=_factor, frequency_scale_factor=frequency_scale_factor, symprec=symprec, is_symmetry=is_symmetry, store_dense_svecs=store_dense_svecs, calculator=_calculator, log_level=log_level, ) # NAC params if born_filename is not None or _nac_params is not None or is_nac: ret_nac_params = load_helper.get_nac_params( primitive=phonon.primitive, nac_params=_nac_params, born_filename=born_filename, is_nac=is_nac, nac_factor=units["nac_factor"], log_level=log_level, ) if ret_nac_params is not None: phonon.nac_params = ret_nac_params # Displacements, forces, and force constants load_helper.set_dataset_and_force_constants( phonon, _dataset, _fc, force_constants_filename=force_constants_filename, force_sets_filename=force_sets_filename, fc_calculator=fc_calculator, fc_calculator_options=fc_calculator_options, produce_fc=produce_fc, symmetrize_fc=symmetrize_fc, is_compact_fc=is_compact_fc, log_level=log_level, ) return phonon phonopy-2.13.1/phonopy/cui/load_helper.py000066400000000000000000000223231420207747400204070ustar00rootroot00000000000000"""Helper methods of phonopy loader.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import os import numpy as np from phonopy.file_IO import ( parse_BORN, parse_FORCE_CONSTANTS, parse_FORCE_SETS, read_force_constants_hdf5, ) from phonopy.interface.calculator import ( get_force_constant_conversion_factor, read_crystal_structure, ) from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import get_primitive_matrix def get_cell_settings( supercell_matrix=None, primitive_matrix=None, unitcell=None, supercell=None, unitcell_filename=None, supercell_filename=None, calculator=None, symprec=1e-5, log_level=0, ): """Return crystal structures.""" optional_structure_info = None if primitive_matrix is None or ( type(primitive_matrix) is str and primitive_matrix == "auto" ): # noqa E129 pmat = "auto" else: pmat = primitive_matrix if unitcell_filename is not None: cell, optional_structure_info = _read_crystal_structure( filename=unitcell_filename, interface_mode=calculator ) smat = supercell_matrix if log_level: print( 'Unit cell structure was read from "%s".' % optional_structure_info[0] ) elif supercell_filename is not None: cell, optional_structure_info = read_crystal_structure( filename=supercell_filename, interface_mode=calculator ) smat = np.eye(3, dtype="intc", order="C") if log_level: print( 'Supercell structure was read from "%s".' % optional_structure_info[0] ) elif unitcell is not None: cell = PhonopyAtoms(atoms=unitcell) smat = supercell_matrix elif supercell is not None: cell = PhonopyAtoms(atoms=supercell) smat = np.eye(3, dtype="intc", order="C") else: raise RuntimeError("Cell has to be specified.") if optional_structure_info is not None and cell is None: filename = optional_structure_info[0] msg = "'%s' could not be found." % filename raise FileNotFoundError(msg) pmat = get_primitive_matrix(pmat, symprec=symprec) return cell, smat, pmat def get_nac_params( primitive=None, nac_params=None, born_filename=None, is_nac=True, nac_factor=None, log_level=0, ): """Look for and return NAC parameters.""" if born_filename is not None: _nac_params = parse_BORN(primitive, filename=born_filename) if log_level: print('NAC parameters were read from "%s".' % born_filename) elif nac_params is not None: # nac_params input or phonopy_yaml.nac_params _nac_params = nac_params elif is_nac and os.path.isfile("BORN"): _nac_params = parse_BORN(primitive, filename="BORN") if log_level: print('NAC params were read from "BORN".') else: _nac_params = None if _nac_params is not None: if "factor" not in _nac_params or _nac_params["factor"] is None: _nac_params["factor"] = nac_factor return _nac_params def read_force_constants_from_hdf5( filename="force_constants.hdf5", p2s_map=None, calculator=None ): """Convert force constants physical unit. Each calculator interface has own default force constants physical unit. This method reads 'physical_unit' in force constants hdf5 file and if this is different from the one for 'calculator', the force constants are converted to have the physical unit of the calculator. Note ---- This method is also used from phonopy script. """ fc, fc_unit = read_force_constants_hdf5( filename=filename, p2s_map=p2s_map, return_physical_unit=True ) if fc_unit is None: return fc else: factor = get_force_constant_conversion_factor(fc_unit, calculator) return fc * factor def set_dataset_and_force_constants( phonon, dataset, fc, # From phonopy_yaml force_constants_filename=None, force_sets_filename=None, fc_calculator=None, fc_calculator_options=None, produce_fc=True, symmetrize_fc=True, is_compact_fc=True, log_level=0, ): """Set displacement-force dataset and force constants.""" natom = len(phonon.supercell) # dataset and fc are those obtained from phonopy_yaml unless None. if dataset is not None: phonon.dataset = dataset if fc is not None: phonon.force_constants = fc _fc = None _dataset = None if force_constants_filename is not None: _fc = _read_force_constants_file(phonon, force_constants_filename) _force_constants_filename = force_constants_filename elif force_sets_filename is not None: _dataset = parse_FORCE_SETS(natom=natom, filename=force_sets_filename) _force_sets_filename = force_sets_filename elif phonon.forces is None and phonon.force_constants is None: # unless provided these from phonopy_yaml. if os.path.isfile("FORCE_CONSTANTS"): _fc = _read_force_constants_file(phonon, "FORCE_CONSTANTS") _force_constants_filename = "FORCE_CONSTANTS" elif os.path.isfile("force_constants.hdf5"): _fc = _read_force_constants_file(phonon, "force_constants.hdf5") _force_constants_filename = "force_constants.hdf5" elif os.path.isfile("FORCE_SETS"): _dataset = parse_FORCE_SETS(natom=natom) _force_sets_filename = "FORCE_SETS" if _fc is not None: phonon.force_constants = _fc if log_level: print('Force constants were read from "%s".' % _force_constants_filename) if phonon.force_constants is None: # Overwrite dataset if _dataset is not None: phonon.dataset = _dataset if log_level: print('Force sets were read from "%s".' % _force_sets_filename) if produce_fc: _produce_force_constants( phonon, fc_calculator, fc_calculator_options, symmetrize_fc, is_compact_fc, log_level, ) def _read_force_constants_file(phonon, force_constants_filename): dot_split = force_constants_filename.split(".") p2s_map = phonon.primitive.p2s_map if len(dot_split) > 1 and dot_split[-1] == "hdf5": _fc = read_force_constants_from_hdf5( filename=force_constants_filename, p2s_map=p2s_map, calculator=phonon.calculator, ) else: _fc = parse_FORCE_CONSTANTS(filename=force_constants_filename, p2s_map=p2s_map) return _fc def _produce_force_constants( phonon, fc_calculator, fc_calculator_options, symmetrize_fc, is_compact_fc, log_level, ): phonon.produce_force_constants( calculate_full_force_constants=(not is_compact_fc), fc_calculator=fc_calculator, fc_calculator_options=fc_calculator_options, ) if symmetrize_fc: phonon.symmetrize_force_constants(show_drift=(log_level > 0)) if log_level: print("Force constants were symmetrized.") def _read_crystal_structure(filename=None, interface_mode=None): try: return read_crystal_structure(filename=filename, interface_mode=interface_mode) except FileNotFoundError: raise except Exception: msg = [ "============================ phonopy.load " "============================", " Reading crystal structure file failed in phonopy.load.", " Maybe phonopy.load(..., calculator='') " "expected?", "============================ phonopy.load " "============================", ] raise RuntimeError("\n".join(msg)) phonopy-2.13.1/phonopy/cui/phonopy_argparse.py000066400000000000000000000604721420207747400215200ustar00rootroot00000000000000"""Phonopy command line argument parser.""" # Copyright (C) 2016 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys def fix_deprecated_option_names(argv): """Replace underscore in command option name by hyphen.""" deprecated = [] for i, v in enumerate(argv[1:]): if v[0] == "-": tag = v.split("=")[0] if "_" in tag: correct_tag = tag.replace("_", "-") deprecated.append(tag) argv[i + 1] = v.replace(tag, correct_tag) return deprecated def show_deprecated_option_warnings(deprecated): """Show warning when underscore is included in command option name.""" lines = [ "Option names with underscores are deprecated, by which", "the underscores are replaced by dashes. Therefore", ] for tag in deprecated: lines.append("'%s' has to be written as '%s'." % (tag, tag.replace("_", "-"))) maxlen = max([len(line) for line in lines]) print("*" * maxlen) print("\n".join(lines)) print("*" * maxlen) print("") def get_parser( fc_symmetry=False, is_nac=False, include_born=False, load_phonopy_yaml=False ): """Return ArgumentParser instance.""" deprecated = fix_deprecated_option_names(sys.argv) import argparse from phonopy.interface.calculator import ( add_arguments_of_calculators, calculator_info, ) try: parser = argparse.ArgumentParser( description="Phonopy command-line-tool", allow_abbrev=False ) # allow_abbrev requires >= python 3.5 except TypeError: parser = argparse.ArgumentParser(description="Phonopy command-line-tool") add_arguments_of_calculators(parser, calculator_info) parser.add_argument( "--alm", dest="use_alm", action="store_true", default=None, help="Use ALM for generating force constants", ) parser.add_argument( "--amplitude", dest="displacement_distance", type=float, default=None, help="Distance of displacements", ) parser.add_argument( "--anime", nargs="+", dest="anime", default=None, help="Same as ANIME tag" ) parser.add_argument( "--band", nargs="+", dest="band_paths", default=None, help="Same behavior as BAND tag", ) parser.add_argument( "--band-connection", dest="is_band_connection", action="store_true", default=None, help="Treat band crossings", ) parser.add_argument( "--band-const-interval", dest="is_band_const_interval", action="store_true", default=None, help="Band paths are sampled with similar interval.", ) parser.add_argument( "--band-labels", nargs="+", dest="band_labels", default=None, help="Show labels at band segments", ) parser.add_argument( "--band-format", dest="band_format", default=None, help="Band structure output file-format", ) parser.add_argument( "--band-points", dest="band_points", type=int, default=None, help=( "Number of points calculated on a band segment in " "the band structure mode" ), ) parser.add_argument( "--bi", "--band-indices", nargs="+", dest="band_indices", default=None, help=("Band indices to be included to calcualte thermal " "properties"), ) if not load_phonopy_yaml: parser.add_argument( "-c", "--cell", dest="cell_filename", metavar="FILE", default=None, help="Read unit cell", ) if load_phonopy_yaml: parser.add_argument( "--config", dest="conf_filename", metavar="FILE", default=None, help="Phonopy configuration file", ) parser.add_argument( "--cutoff-freq", "--cutoff-frequency", dest="cutoff_frequency", type=float, default=None, help=("Thermal properties are not calculated below this " "cutoff frequency."), ) parser.add_argument( "--cutoff-radius", dest="cutoff_radius", type=float, default=None, help="Out of cutoff radius, force constants are set zero.", ) if not load_phonopy_yaml: parser.add_argument( "-d", "--displacement", dest="is_displacement", action="store_true", default=None, help="Create supercells with displacements", ) parser.add_argument( "--dense-svecs", dest="store_dense_svecs", action="store_true", default=None, help="Pair shortest vectors in supercell are stored in dense format.", ) if not load_phonopy_yaml: parser.add_argument( "--dim", nargs="+", dest="supercell_dimension", default=None, help="Same behavior as DIM tag", ) parser.add_argument( "--dm-decimals", dest="dynamical_matrix_decimals", default=None, type=int, help="Decimals of values of decimals", ) parser.add_argument( "--dos", dest="is_dos_mode", action="store_true", default=None, help="Calculate (P)DOS", ) parser.add_argument( "--eigvecs", "--eigenvectors", dest="is_eigenvectors", action="store_true", default=None, help="Output eigenvectors", ) if load_phonopy_yaml: parser.add_argument( "--exclude-born", "--exclude-nac-params", dest="include_nac_params", action="store_false", default=None, help=( "Exclude born effective charge and dielectric tensor in " "phonopy.yaml" ), ) parser.add_argument( "-f", "--force-sets", nargs="+", dest="create_force_sets", default=None, help="Create FORCE_SETS", ) parser.add_argument( "--factor", dest="frequency_conversion_factor", type=float, default=None, help="Frequency unit conversion factor", ) parser.add_argument( "--fc", "--force-constants", metavar="FILE", dest="create_force_constants", default=None, help=( "Create FORCE_CONSTANTS from vaspurn.xml. " "vasprun.xml has to be passed as argument." ), ) parser.add_argument( "--fc-calc-opt", "--fc-calculator-options", dest="fc_calculator_options", default=None, help=( "Options for force constants calculator as comma separated " "string with the style of key = values" ), ) parser.add_argument( "--fc-decimals", dest="force_constants_decimals", type=int, default=None, help="Decimals of values of force constants", ) parser.add_argument( "--fc-format", dest="fc_format", default=None, help="Force constants input/output file-format", ) parser.add_argument( "--fc-spg-symmetry", dest="fc_spg_symmetry", action="store_true", default=None, help="Enforce space group symmetry to force constants", ) if not fc_symmetry: parser.add_argument( "--fc-symmetry", "--sym-fc", dest="fc_symmetry", action="store_true", default=None, help="Symmetrize force constants", ) parser.add_argument( "--fits-debye-model", dest="fits_debye_model", action="store_true", default=None, help="Fits total DOS to a Debye model", ) parser.add_argument( "--freq-scale", dest="frequency_scale_factor", type=float, default=None, help=( "Squared scale factor multiplied as fc2 * factor^2. Therefore " "frequency is changed but the contribution from NAC is not " "changed." ), ) parser.add_argument( "--full-fc", dest="is_full_fc", action="store_true", default=None, help="Calculate full supercell force constants matrix", ) parser.add_argument( "--fz", "--force-sets-zero", nargs="+", dest="create_force_sets_zero", default=None, help=( "Create FORCE_SETS. disp.yaml in the current directory and " "vapsrun.xml's for VASP or case.scf(m) for Wien2k as arguments " "are required. The first argument is that of the perfect " "supercell to subtract residual forces" ), ) parser.add_argument( "--fmax", dest="fmax", type=float, default=None, help="Maximum frequency used for DOS or moment calculation", ) parser.add_argument( "--fmin", dest="fmin", type=float, default=None, help="Minimum frequency used for DOS or moment calculation", ) parser.add_argument( "--fpitch", dest="fpitch", type=float, help="Frequency pitch used for DOS or moment calculation", ) parser.add_argument( "--gc", "--gamma-center", dest="is_gamma_center", action="store_true", default=None, help="Set mesh as Gamma center", ) parser.add_argument( "--gv", "--group-velocity", dest="is_group_velocity", action="store_true", default=None, help="Calculate group velocities at q-points", ) parser.add_argument( "--gv-delta-q", dest="gv_delta_q", type=float, default=None, help="Delta-q distance used for group velocity calculation", ) parser.add_argument( "--hdf5", dest="is_hdf5", action="store_true", default=None, help="Use hdf5 for force constants", ) parser.add_argument( "--hdf5-compression", dest="hdf5_compression", default=None, help="hdf5 compression filter (default: gzip)", ) parser.add_argument( "--hiphive", dest="use_hiphive", action="store_true", default=None, help="Use hiPhive for generating force constants", ) parser.add_argument( "--irreps", "--irreps-qpoint", nargs="+", dest="irreps_qpoint", default=None, help="A q-point where characters of irreps are calculated", ) parser.add_argument( "--include-fc", dest="include_fc", action="store_true", default=None, help="Include force constants in phonopy.yaml", ) parser.add_argument( "--include-fs", dest="include_fs", action="store_true", default=None, help="Include force sets in phonopy.yaml", ) if not load_phonopy_yaml: parser.add_argument( "--include-born", "--include-nac-params", dest="include_nac_params", action="store_true", default=None, help=( "Include born effective charge and dielectric tensor in " "phonopy.yaml" ), ) parser.add_argument( "--include-disp", dest="include_disp", action="store_true", default=None, help="Include displacements in phonopy.yaml", ) parser.add_argument( "--include-all", dest="include_all", action="store_true", default=None, help="Include all output file data in phonopy.yaml", ) # parser.add_argument( # "--lapack-solver", dest="lapack_solver", action="store_true", # default=False, # help=("Use Lapack via Lapacke for solving phonons. This " # "option can be used only when phonopy is compiled " # "specially.")) parser.add_argument( "--legend", dest="is_legend", action="store_true", default=None, help="Legend of plots is shown in thermal displacements", ) parser.add_argument( "--legacy-plot", dest="is_legacy_plot", action="store_true", default=None, help="Legacy style band structure pl", ) parser.add_argument( "--lcg", "--little-cogroup", dest="is_little_cogroup", action="store_true", default=None, help=( "Show irreps of little co-group (or point-group of " "wave vector q) instead of little group" ), ) parser.add_argument( "--loglevel", dest="loglevel", type=int, default=None, help="Log level" ) parser.add_argument( "--mass", nargs="+", dest="masses", default=None, help="Same as MASS tag" ) parser.add_argument( "--magmom", nargs="+", dest="magmoms", default=None, help="Same as MAGMOM tag" ) parser.add_argument( "--mesh-format", dest="mesh_format", default=None, help="Mesh output file-format", ) parser.add_argument( "--modulation", nargs="+", dest="modulation", default=None, help="Same as MODULATION tag", ) parser.add_argument( "--mp", "--mesh", nargs="+", dest="mesh_numbers", default=None, help="Same behavior as MP tag", ) parser.add_argument( "--moment", dest="is_moment", action="store_true", default=None, help="Calculate moment of phonon states distribution", ) parser.add_argument( "--moment-order", dest="moment_order", default=None, type=int, help="Order of moment of phonon states distribution", ) if not is_nac: parser.add_argument( "--nac", dest="is_nac", action="store_true", default=None, help="Non-analytical term correction", ) parser.add_argument( "--nac-method", dest="nac_method", default=None, help="Non-analytical term correction method: Gonze (default) or Wang", ) if fc_symmetry: parser.add_argument( "--no-fc-symmetry", "--no-sym-fc", dest="fc_symmetry", action="store_false", default=None, help="Do not symmetrize force constants", ) parser.add_argument( "--nodiag", dest="is_nodiag", action="store_true", default=None, help="Set displacements parallel to axes", ) parser.add_argument( "--nomeshsym", dest="is_nomeshsym", action="store_true", default=None, help="Symmetry is not imposed for mesh sampling.", ) if is_nac: parser.add_argument( "--nonac", dest="is_nac", action="store_false", default=None, help="Non-analytical term correction", ) parser.add_argument( "--nosym", dest="is_nosym", action="store_true", default=None, help="Symmetry is not imposed.", ) parser.add_argument( "--nowritemesh", dest="write_mesh", action="store_false", default=None, help="Do not write mesh.yaml or mesh.hdf5", ) parser.add_argument( "-p", "--plot", dest="is_graph_plot", action="store_true", default=None, help="Plot data", ) parser.add_argument( "--pa", "--primitive-axis", "--primitive-axes", nargs="+", dest="primitive_axes", default=None, help="Same as PRIMITIVE_AXES tag", ) parser.add_argument( "--pd", "--projection-direction", nargs="+", dest="projection_direction", default=None, help="Same as PROJECTION_DIRECTION tag", ) parser.add_argument( "--pdos", nargs="+", dest="pdos", default=None, help="Same as PDOS tag" ) parser.add_argument( "--pm", dest="is_plusminus_displacements", action="store_true", default=None, help="Set plus minus displacements", ) parser.add_argument( "--pr", "--pretend-real", dest="pretend_real", action="store_true", default=None, help=( "Use imaginary frequency as real for thermal property " "calculation. For a testing purpose only, when a small " "amount of imaginary branches obtained." ), ) parser.add_argument( "--pt", "--projected-thermal-property", dest="is_projected_thermal_properties", action="store_true", default=None, help="Output projected thermal properties", ) parser.add_argument( "--qpoints", nargs="+", dest="qpoints", default=None, help="Calculate at specified q-points", ) parser.add_argument( "--qpoints-format", dest="qpoints_format", default=None, help="Q-points output file-format", ) parser.add_argument( "--q-direction", nargs="+", dest="nac_q_direction", default=None, help=( "Direction of q-vector perturbation used for NAC at " "q->0, and group velocity for degenerate phonon " "mode in q-points mode" ), ) parser.add_argument( "-q", "--quiet", dest="quiet", action="store_true", default=None, help="Print out smallest information", ) parser.add_argument( "--random-seed", dest="random_seed", type=int, default=None, help="Random seed by a 32 bit unsigned integer", ) parser.add_argument( "--rd", "--random-displacements", dest="random_displacements", type=int, default=None, help="Number of supercells with random displacements", ) parser.add_argument( "--readfc", dest="read_force_constants", action="store_true", default=None, help="Read FORCE_CONSTANTS", ) parser.add_argument( "--readfc-format", dest="readfc_format", default=None, help="Force constants input file-format", ) parser.add_argument( "--read-qpoints", dest="read_qpoints", action="store_true", default=None, help="Read QPOITNS", ) parser.add_argument( "-s", "--save", dest="is_graph_save", action="store_true", default=None, help="Save plot data in pdf", ) parser.add_argument( "--sp", "--save-params", dest="save_params", action="store_true", default=None, help="Save parameters that can run phonopy in phonopy_params.yaml.", ) parser.add_argument( "--show-irreps", dest="show_irreps", action="store_true", default=None, help="Show IR-Reps along with characters", ) parser.add_argument( "--sigma", dest="sigma", default=None, help="Smearing width for DOS" ) parser.add_argument( "--symmetry", dest="is_check_symmetry", action="store_true", default=None, help="Check crystal symmetry", ) parser.add_argument( "-t", "--thermal-property", dest="is_thermal_properties", action="store_true", default=None, help="Output thermal properties", ) parser.add_argument( "--td", "--thermal-displacements", dest="is_thermal_displacements", action="store_true", default=None, help="Output thermal displacements", ) parser.add_argument( "--tdm", "--thermal-displacement-matrix", dest="is_thermal_displacement_matrices", action="store_true", default=None, help="Output thermal displacement matrices", ) parser.add_argument( "--tdm-cif", "--thermal-displacement-matrix-cif", metavar="TEMPERATURE", dest="thermal_displacement_matrices_cif", type=float, default=None, help="Write cif with aniso_U for which temperature is specified", ) parser.add_argument( "--temperature", dest="temperature", type=float, default=None, metavar="TEMPERATURE", help="A temperature point", ) parser.add_argument( "--tmax", dest="tmax", type=float, default=None, help="Maximum calculated temperature", ) parser.add_argument( "--tmin", dest="tmin", type=float, default=None, help="Minimum calculated temperature", ) parser.add_argument( "--tolerance", dest="symmetry_tolerance", type=float, default=None, help="Symmetry tolerance to search", ) parser.add_argument( "--trigonal", dest="is_trigonal_displacements", action="store_true", default=None, help="Set displacements of all trigonal axes ", ) parser.add_argument( "--tstep", dest="tstep", type=float, default=None, help="Calculated temperature step", ) parser.add_argument( "-v", "--verbose", dest="verbose", action="store_true", default=None, help="Detailed information is shown.", ) parser.add_argument( "--wien2k-p1", dest="is_wien2k_p1", action="store_true", default=None, help="Assume Wien2k structs with displacements are P1", ) parser.add_argument( "--writefc", dest="write_force_constants", action="store_true", default=None, help="Write FORCE_CONSTANTS", ) parser.add_argument( "--writefc-format", dest="writefc_format", default=None, help="Force constants output file-format", ) parser.add_argument( "--writedm", dest="write_dynamical_matrices", action="store_true", default=None, help=( "Write dynamical matrices. This has to be used " "with QPOINTS setting (or --qpoints)" ), ) parser.add_argument( "--xyz-projection", dest="xyz_projection", action="store_true", default=None, help="Project PDOS x, y, z directions in Cartesian coordinates", ) if load_phonopy_yaml: parser.add_argument("filename", nargs="*", help="phonopy.yaml like file") else: parser.add_argument("filename", nargs="*", help="Phonopy configure file") return parser, deprecated phonopy-2.13.1/phonopy/cui/phonopy_script.py000066400000000000000000002041651420207747400212170ustar00rootroot00000000000000"""Phonopy command user interface.""" # Copyright (C) 2020 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import os import sys import numpy as np from phonopy import Phonopy, __version__ from phonopy.cui.collect_cell_info import collect_cell_info from phonopy.cui.create_force_sets import create_FORCE_SETS from phonopy.cui.load_helper import ( get_nac_params, read_force_constants_from_hdf5, set_dataset_and_force_constants, ) from phonopy.cui.phonopy_argparse import get_parser, show_deprecated_option_warnings from phonopy.cui.settings import PhonopyConfParser from phonopy.cui.show_symmetry import check_symmetry from phonopy.file_IO import ( get_born_parameters, is_file_phonopy_yaml, parse_FORCE_CONSTANTS, parse_FORCE_SETS, parse_QPOINTS, write_FORCE_CONSTANTS, write_force_constants_to_hdf5, ) from phonopy.harmonic.force_constants import compact_fc_to_full_fc from phonopy.interface.calculator import ( get_default_displacement_distance, get_default_physical_units, write_supercells_with_displacements, ) from phonopy.interface.fc_calculator import fc_calculator_names from phonopy.interface.phonopy_yaml import PhonopyYaml from phonopy.interface.vasp import create_FORCE_CONSTANTS from phonopy.phonon.band_structure import get_band_qpoints, get_band_qpoints_by_seekpath from phonopy.phonon.dos import get_pdos_indices from phonopy.structure.atoms import atom_data, symbol_map from phonopy.structure.cells import isclose as cells_isclose from phonopy.structure.cells import print_cell from phonopy.structure.dataset import forces_in_dataset from phonopy.units import THzToEv # AA is created at http://www.network-science.de/ascii/. def print_phonopy(): """Show phonopy logo.""" print( r""" _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/""" ) def print_version(version, package_name="phonopy"): """Show phonopy version number.""" try: version_text = ("%s" % version).rjust(44) import pkg_resources dist = pkg_resources.get_distribution(package_name) if dist.has_version(): ver = dist.version.split(".") if len(ver) > 3: rev = ver[3] version_text = ("%s-r%s" % (version, rev)).rjust(44) except ImportError: pass except Exception as err: if ( err.__module__ == "pkg_resources" and err.__class__.__name__ == "DistributionNotFound" ): # noqa E129 pass else: raise finally: print(version_text) print("") def print_end(): """Show end banner.""" print( r""" _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| """ ) def print_error(): """Show error banner.""" print( r""" ___ _ __ _ __ ___ _ __ / _ \ '__| '__/ _ \| '__| | __/ | | | | (_) | | \___|_| |_| \___/|_| """ ) def print_attention(attention_text): """Show attentinal information.""" print("*" * 67) print(attention_text) print("*" * 67) print("") def print_error_message(message): """Show error message.""" print("") print(message) def file_exists(filename, log_level, is_any=False): """Check existence of file.""" if os.path.exists(filename): return True else: if is_any: return False else: error_text = '"%s" was not found.' % filename print_error_message(error_text) if log_level > 0: print_error() sys.exit(1) def files_exist(filename_list, log_level, is_any=False): """Check existence of files.""" filenames = [] for filename in filename_list: if file_exists(filename, log_level, is_any=is_any): filenames.append(filename) if filenames: return filenames else: if len(filenames) == 2: all_filenames = '"%s" or "%s"' % tuple(filenames) else: all_filenames = ", ".join(['"%s"' % fn for fn in filename_list[:-1]]) all_filenames += ' or "%s"' % filename_list[-1] error_text = "Any of %s was not found." % all_filenames print_error_message(error_text) if log_level > 0: print_error() sys.exit(1) def finalize_phonopy(log_level, settings, confs, phonon, filename="phonopy.yaml"): """Finalize phonopy.""" units = get_default_physical_units(phonon.calculator) if settings.save_params: exists_fc_only = ( not forces_in_dataset(phonon.dataset) and phonon.force_constants is not None ) yaml_settings = { "displacements": not exists_fc_only, "force_sets": not exists_fc_only, "force_constants": exists_fc_only, "born_effective_charge": True, "dielectric_constant": True, } _filename = "phonopy_params.yaml" else: yaml_settings = { "force_sets": settings.include_force_sets, "force_constants": settings.include_force_constants, "born_effective_charge": settings.include_nac_params, "dielectric_constant": settings.include_nac_params, "displacements": settings.include_displacements, } _filename = filename phpy_yaml = PhonopyYaml( configuration=confs, physical_units=units, settings=yaml_settings ) phpy_yaml.set_phonon_info(phonon) with open(_filename, "w") as w: w.write(str(phpy_yaml)) if log_level > 0: print("") if settings.save_params: print( "Summary of calculation and parameters were written " 'in "%s".' % _filename ) else: print('Summary of calculation was written in "%s".' % _filename) print_end() sys.exit(0) def print_cells(phonon: Phonopy): """Show cells.""" supercell = phonon.supercell unitcell = phonon.unitcell primitive = phonon.primitive p2p_map = primitive.p2p_map mapping = np.array([p2p_map[x] for x in primitive.s2p_map], dtype="intc") s_indep_atoms = phonon.symmetry.get_independent_atoms() p_indep_atoms = mapping[s_indep_atoms] u2s_map = supercell.u2s_map print("-" * 30 + " primitive cell " + "-" * 30) print_cell(primitive, stars=p_indep_atoms) print("-" * 32 + " unit cell " + "-" * 33) # 32 + 11 + 33 = 76 u2u_map = supercell.u2u_map u_indep_atoms = [u2u_map[x] for x in s_indep_atoms] print_cell(unitcell, mapping=mapping[u2s_map], stars=u_indep_atoms) print("-" * 32 + " super cell " + "-" * 32) print_cell(supercell, mapping=mapping, stars=s_indep_atoms) print("-" * 76) def print_settings( settings, phonon, is_primitive_axes_auto, unitcell_filename, load_phonopy_yaml ): """Show setting info.""" primitive_matrix = phonon.primitive_matrix supercell_matrix = phonon.supercell_matrix interface_mode = phonon.calculator run_mode = settings.run_mode if interface_mode: print("Calculator interface: %s" % interface_mode) if ( settings.cell_filename is not None and settings.cell_filename != unitcell_filename ): # noqa E129 print('"%s" was not able to be used.' % settings.cell_filename) print('Crystal structure was read from "%s".' % unitcell_filename) physical_units = get_default_physical_units(interface_mode) print("Unit of length: %s" % physical_units["length_unit"]) if is_band_auto(settings) and not is_primitive_axes_auto: print( "Automatic band structure mode forced automatic choice " "of primitive axes." ) if run_mode == "band": if is_band_auto(settings): print("Band structure mode (Auto)") else: print("Band structure mode") if run_mode == "mesh": print("Mesh sampling mode") if run_mode == "band_mesh": print("Band structure and mesh sampling mode") if run_mode == "anime": print("Animation mode") if run_mode == "modulation": print("Modulation mode") if run_mode == "irreps": print("Ir-representation mode") if run_mode == "qpoints": if settings.write_dynamical_matrices: print("QPOINTS mode (dynamical matrices written out)") else: print("QPOINTS mode") if ( run_mode == "band" or run_mode == "mesh" or run_mode == "qpoints" ) and settings.is_group_velocity: # noqa 129 gv_delta_q = settings.group_velocity_delta_q if gv_delta_q is not None: print(" With group velocity calculation (dq=%3.1e)" % gv_delta_q) else: print("") if settings.create_displacements: print("Displacements creation mode") if not settings.is_plusminus_displacement == "auto": if settings.is_plusminus_displacement: print(" Plus Minus displacement: full plus minus directions") else: print(" Plus Minus displacement: only one direction") if not settings.is_diagonal_displacement: print(" Diagonal displacement: off") if settings.random_displacements: print( " Number of supercells with random displacements: %d" % settings.random_displacements ) if settings.random_seed is not None: print(" Random seed: %d" % settings.random_seed) print("Settings:") if load_phonopy_yaml: if not settings.is_nac: print(" Non-analytical term correction (NAC): off") else: if settings.is_nac: print(" Non-analytical term correction (NAC): on") if settings.nac_q_direction is not None: print(" NAC q-direction: %s" % settings.nac_q_direction) if settings.fc_spg_symmetry: print(" Enforce space group symmetry to force constants: on") if load_phonopy_yaml: if not settings.fc_symmetry: print(" Force constants symmetrization: off") else: if settings.fc_symmetry: print(" Force constants symmetrization: on") if settings.lapack_solver: print(" Use Lapack solver via Lapacke: on") if settings.symmetry_tolerance is not None: print(" Symmetry tolerance: %5.2e" % settings.symmetry_tolerance) if run_mode == "mesh" or run_mode == "band_mesh": mesh = settings.mesh_numbers if isinstance(mesh, float): print(" Length for sampling mesh: %.1f" % mesh) elif mesh is not None: print(" Sampling mesh: %s" % np.array(mesh)) if settings.is_thermal_properties: cutoff_freq = settings.cutoff_frequency if cutoff_freq is None: pass else: print( " - Phonon frequencies > %5.3f are used to calculate " "thermal properties." % cutoff_freq ) elif ( settings.is_thermal_displacements or settings.is_thermal_displacement_matrices ): fmin = settings.min_frequency fmax = settings.max_frequency text = None if (fmin is not None) and (fmax is not None): text = " - Phonon frequency from %5.3f to %5.3f" % (fmin, fmax) text += " are used to calculate\n" text += " thermal displacements." elif (fmin is None) and (fmax is not None): text = "Phonon frequency < %5.3f" % fmax text = " - %s are used to calculate thermal displacements." % text elif (fmin is not None) and (fmax is None): text = "Phonon frequency > %5.3f" % fmin text = " - %s are used to calculate thermal displacements." % text if text: print(text) if (np.diag(np.diag(supercell_matrix)) - supercell_matrix).any(): print(" Supercell matrix:") for v in supercell_matrix: print(" %s" % v) else: print(" Supercell: %s" % np.diag(supercell_matrix)) if is_primitive_axes_auto or is_band_auto(settings): print(" Primitive matrix (Auto):") for v in primitive_matrix: print(" %s" % v) elif primitive_matrix is not None: print(" Primitive matrix:") for v in primitive_matrix: print(" %s" % v) def write_displacements_files_then_exit( phonon, settings, confs, optional_structure_info, log_level ): """Write supercells with displacements and displacement dataset. Note ---- From phonopy v1.15.0, displacement dataset is written into phonopy_disp.yaml. """ cells_with_disps = phonon.supercells_with_displacements additional_info = {"supercell_matrix": phonon.supercell_matrix} write_supercells_with_displacements( phonon.calculator, phonon.supercell, cells_with_disps, optional_structure_info, additional_info=additional_info, ) if log_level > 0: print('"phonopy_disp.yaml" and supercells have been created.') settings.set_include_displacements(True) finalize_phonopy(log_level, settings, confs, phonon, filename="phonopy_disp.yaml") def create_FORCE_SETS_from_settings(settings, symprec, log_level): """Create FORCE_SETS.""" if settings.create_force_sets: filenames = settings.create_force_sets force_sets_zero_mode = False elif settings.create_force_sets_zero: filenames = settings.create_force_sets_zero force_sets_zero_mode = True else: print_error_message("Something wrong for parsing arguments.") sys.exit(0) disp_filenames = files_exist( ["phonopy_disp.yaml", "disp.yaml"], log_level, is_any=True ) interface_mode = settings.calculator if disp_filenames[0] == "phonopy_disp.yaml": try: phpy_yaml = PhonopyYaml() phpy_yaml.read("phonopy_disp.yaml") if phpy_yaml.calculator is not None: interface_mode = phpy_yaml.calculator # overwrite disp_filename = "phonopy_disp.yaml" except KeyError: file_exists("disp.yaml", log_level) if log_level > 0: print( '"phonopy_disp.yaml" was found but wasn\'t used ' "because of the old-style format." ) disp_filename = "disp.yaml" else: disp_filename = disp_filenames[0] files_exist(filenames, log_level) create_FORCE_SETS( interface_mode, filenames, symmetry_tolerance=symprec, force_sets_zero_mode=force_sets_zero_mode, disp_filename=disp_filename, log_level=log_level, ) def produce_force_constants(phonon, settings, phpy_yaml, unitcell_filename, log_level): """Run force constants calculation.""" num_satom = len(phonon.supercell) p2s_map = phonon.primitive.p2s_map is_full_fc = settings.fc_spg_symmetry or settings.is_full_fc if settings.read_force_constants: if settings.is_hdf5 or settings.readfc_format == "hdf5": try: import h5py # noqa F401 except ImportError: print_error_message("You need to install python-h5py.") if log_level: print_error() sys.exit(1) file_exists("force_constants.hdf5", log_level) fc = read_force_constants_from_hdf5( filename="force_constants.hdf5", p2s_map=p2s_map, calculator=phonon.calculator, ) fc_filename = "force_constants.hdf5" else: file_exists("FORCE_CONSTANTS", log_level) fc = parse_FORCE_CONSTANTS(filename="FORCE_CONSTANTS", p2s_map=p2s_map) fc_filename = "FORCE_CONSTANTS" if log_level: print('Force constants are read from "%s".' % fc_filename) if fc.shape[1] != num_satom: error_text = ( "Number of atoms in supercell is not consistent " "with the matrix shape of\nforce constants read " "from " ) if settings.is_hdf5 or settings.readfc_format == "hdf5": error_text += "force_constants.hdf5.\n" else: error_text += "FORCE_CONSTANTS.\n" error_text += ( "Please carefully check DIM, FORCE_CONSTANTS, " "and %s." ) % unitcell_filename print_error_message(error_text) if log_level: print_error() sys.exit(1) # Compact fc is expanded to full fc when full fc is required. if is_full_fc and fc.shape[0] != fc.shape[1]: fc = compact_fc_to_full_fc(phonon, fc, log_level=log_level) phonon.force_constants = fc else: def read_force_sets_from_phonopy_yaml(phpy_yaml): if phpy_yaml.dataset is not None and ( "forces" in phpy_yaml.dataset or ( "first_atoms" in phpy_yaml.dataset and "forces" in phpy_yaml.dataset["first_atoms"][0] ) ): return phpy_yaml.dataset else: return None force_sets = None if phpy_yaml is not None: force_sets = read_force_sets_from_phonopy_yaml(phpy_yaml) if log_level: if force_sets is None: print('Force sets were not found in "%s".' % unitcell_filename) else: print( 'Forces and displacements were read from "%s".' % unitcell_filename ) if force_sets is None: file_exists("FORCE_SETS", log_level) force_sets = parse_FORCE_SETS(natom=num_satom) if log_level: print('Forces and displacements were read from "%s".' % "FORCE_SETS") if log_level and force_sets is not None and "displacements" in force_sets: print("%d snapshots were found." % len(force_sets["displacements"])) if "natom" in force_sets: natom = force_sets["natom"] else: natom = force_sets["forces"].shape[1] if natom != num_satom: error_text = "Number of atoms in supercell is not consistent with " error_text += "the data in FORCE_SETS.\n" error_text += ( "Please carefully check DIM, FORCE_SETS," " and %s" ) % unitcell_filename print_error_message(error_text) if log_level: print_error() sys.exit(1) (fc_calculator, fc_calculator_options) = get_fc_calculator_params(settings) phonon.dataset = force_sets if log_level: if fc_calculator is not None: print( "Force constants calculation by %s starts." % fc_calculator_names[fc_calculator] ) else: print("Computing force constants...") if is_full_fc: # Need to calculate full force constant tensors phonon.produce_force_constants( fc_calculator=fc_calculator, fc_calculator_options=fc_calculator_options ) else: # Only force constants between atoms in primitive cell and # supercell phonon.produce_force_constants( calculate_full_force_constants=False, fc_calculator=fc_calculator, fc_calculator_options=fc_calculator_options, ) def store_force_constants( phonon, settings, phpy_yaml, unitcell_filename, load_phonopy_yaml, log_level ): """Calculate or read force constants.""" physical_units = get_default_physical_units(phonon.calculator) p2s_map = phonon.primitive.p2s_map if load_phonopy_yaml: is_full_fc = settings.fc_spg_symmetry or settings.is_full_fc if phpy_yaml.force_constants is not None: if log_level: print('Force constants were read from "%s".' % unitcell_filename) fc = phpy_yaml.force_constants if fc.shape[1] != len(phonon.supercell): error_text = ( "Number of atoms in supercell is not consistent " "with the matrix shape of\nforce constants read " "from %s." % unitcell_filename ) print_error_message(error_text) if log_level: print_error() sys.exit(1) # Compact fc is expanded to full fc when full fc is required. if is_full_fc and fc.shape[0] != fc.shape[1]: fc = compact_fc_to_full_fc(phonon, fc, log_level=log_level) phonon.set_force_constants(fc, show_drift=(log_level > 0)) if forces_in_dataset(phpy_yaml.dataset): if log_level: text = 'Force sets were read from "%s"' % unitcell_filename if phpy_yaml.force_constants is not None: text += " but not to be used." else: text += "." print(text) if phpy_yaml.force_constants is None: (fc_calculator, fc_calculator_options) = get_fc_calculator_params(settings) try: set_dataset_and_force_constants( phonon, phpy_yaml.dataset, None, fc_calculator=fc_calculator, fc_calculator_options=fc_calculator_options, produce_fc=True, symmetrize_fc=False, is_compact_fc=(not is_full_fc), log_level=log_level, ) except RuntimeError as e: print_error_message(str(e)) if log_level: print_error() sys.exit(1) else: produce_force_constants( phonon, settings, phpy_yaml, unitcell_filename, log_level ) # Impose cutoff radius on force constants cutoff_radius = settings.cutoff_radius if cutoff_radius: phonon.set_force_constants_zero_with_radius(cutoff_radius) # Enforce space group symmetry to force constants if settings.fc_spg_symmetry: if log_level: print("Force constants are symmetrized by space group operations.") print("This may take some time...") phonon.symmetrize_force_constants_by_space_group() if not load_phonopy_yaml: write_FORCE_CONSTANTS( phonon.get_force_constants(), filename="FORCE_CONSTANTS_SPG" ) if log_level: print( "Symmetrized force constants are written into " '"FORCE_CONSTANTS_SPG".' ) # Imporse translational invariance and index permulation symmetry to # force constants if settings.fc_symmetry: phonon.symmetrize_force_constants() # Write FORCE_CONSTANTS if settings.write_force_constants: if settings.is_hdf5 or settings.writefc_format == "hdf5": fc_unit = physical_units["force_constants_unit"] write_force_constants_to_hdf5( phonon.get_force_constants(), p2s_map=p2s_map, physical_unit=fc_unit, compression=settings.hdf5_compression, ) if log_level: print("Force constants are written into " '"force_constants.hdf5".') else: fc = phonon.force_constants write_FORCE_CONSTANTS(fc, p2s_map=p2s_map) if log_level: print('Force constants are written into "FORCE_CONSTANTS".') print(" Array shape of force constants is %s." % str(fc.shape)) if fc.shape[0] != fc.shape[1]: print( " Use --full-fc option for full array of force " "constants." ) if log_level: print("") def store_nac_params( phonon, settings, phpy_yaml, unitcell_filename, log_level, nac_factor=None, load_phonopy_yaml=False, ): """Calculate or read NAC params.""" if nac_factor is None: physical_units = get_default_physical_units(phonon.calculator) _nac_factor = physical_units["nac_factor"] else: _nac_factor = nac_factor if settings.is_nac: def read_BORN(phonon): with open("BORN") as f: return get_born_parameters( f, phonon.primitive, phonon.primitive_symmetry ) nac_params = None if load_phonopy_yaml: nac_params = get_nac_params( primitive=phonon.primitive, nac_params=phpy_yaml.nac_params, log_level=log_level, ) if phpy_yaml.nac_params is not None and log_level: print('NAC parameters were read from "%s".' % unitcell_filename) else: if phpy_yaml: nac_params = phpy_yaml.nac_params if log_level: if nac_params is None: print( 'NAC parameters were not found in "%s".' % unitcell_filename ) else: print('NAC parameters were read from "%s".' % unitcell_filename) if nac_params is None and file_exists("BORN", log_level): nac_params = read_BORN(phonon) if nac_params is not None and log_level: print('NAC parameters were read from "%s".' % "BORN") if not nac_params: error_text = "BORN file could not be read correctly." print_error_message(error_text) if log_level: print_error() sys.exit(1) if nac_params is not None: if nac_params["factor"] is None: nac_params["factor"] = _nac_factor if settings.nac_method is not None: nac_params["method"] = settings.nac_method phonon.nac_params = nac_params if log_level: dm = phonon.dynamical_matrix if dm is not None: if dm.is_nac(): dm.show_nac_message() print("") if log_level > 1: print("-" * 27 + " Dielectric constant " + "-" * 28) for v in nac_params["dielectric"]: print(" %12.7f %12.7f %12.7f" % tuple(v)) print("-" * 26 + " Born effective charges " + "-" * 26) symbols = phonon.primitive.symbols for i, (z, s) in enumerate(zip(nac_params["born"], symbols)): for j, v in enumerate(z): if j == 0: text = "%5d %-2s" % (i + 1, s) else: text = " " print("%s %12.7f %12.7f %12.7f" % ((text,) + tuple(v))) print("-" * 76) def run(phonon: Phonopy, settings, plot_conf, log_level): """Run phonon calculations.""" interface_mode = phonon.calculator physical_units = get_default_physical_units(interface_mode) run_mode = settings.run_mode # # QPOINTS mode # if run_mode == "qpoints": if settings.read_qpoints: q_points = parse_QPOINTS() if log_level: print("Frequencies at q-points given by QPOINTS:") elif settings.qpoints: q_points = settings.qpoints if log_level: print("Q-points that will be calculated at:") for q in q_points: print(" %s" % q) else: print_error_message("Q-points are not properly specified.") if log_level: print_error() sys.exit(1) phonon.run_qpoints( q_points, with_eigenvectors=settings.is_eigenvectors, with_group_velocities=settings.is_group_velocity, with_dynamical_matrices=settings.write_dynamical_matrices, nac_q_direction=settings.nac_q_direction, ) if settings.is_hdf5 or settings.qpoints_format == "hdf5": phonon.write_hdf5_qpoints_phonon() else: phonon.write_yaml_qpoints_phonon() # # Band structure # if run_mode == "band" or run_mode == "band_mesh": if settings.band_points is None: npoints = 51 else: npoints = settings.band_points band_paths = settings.band_paths if is_band_auto(settings): print("SeeK-path is used to generate band paths.") print( " About SeeK-path https://seekpath.readthedocs.io/ " "(citation there-in)" ) is_legacy_plot = False bands, labels, path_connections = get_band_qpoints_by_seekpath( phonon.primitive, npoints, is_const_interval=settings.is_band_const_interval, ) else: is_legacy_plot = settings.is_legacy_plot if settings.is_band_const_interval: reclat = np.linalg.inv(phonon.primitive.cell) bands = get_band_qpoints( band_paths, npoints=npoints, rec_lattice=reclat ) else: bands = get_band_qpoints(band_paths, npoints=npoints) path_connections = [] for paths in band_paths: path_connections += [ True, ] * (len(paths) - 2) path_connections.append(False) labels = settings.band_labels if log_level: print("Reciprocal space paths in reduced coordinates:") for band in bands: print( "[%6.3f %6.3f %6.3f] --> [%6.3f %6.3f %6.3f]" % (tuple(band[0]) + tuple(band[-1])) ) phonon.run_band_structure( bands, with_eigenvectors=settings.is_eigenvectors, with_group_velocities=settings.is_group_velocity, is_band_connection=settings.is_band_connection, path_connections=path_connections, labels=labels, is_legacy_plot=is_legacy_plot, ) if interface_mode is None: comment = None else: comment = { "calculator": interface_mode, "length_unit": physical_units["length_unit"], } if settings.is_hdf5 or settings.band_format == "hdf5": phonon.write_hdf5_band_structure(comment=comment) else: phonon.write_yaml_band_structure(comment=comment) if plot_conf["plot_graph"] and run_mode != "band_mesh": plot = phonon.plot_band_structure() if plot_conf["save_graph"]: plot.savefig("band.pdf") else: plot.show() # # mesh sampling # if run_mode == "mesh" or run_mode == "band_mesh": mesh_numbers = settings.mesh_numbers if mesh_numbers is None: mesh_numbers = 50.0 mesh_shift = settings.mesh_shift t_symmetry = settings.is_time_reversal_symmetry q_symmetry = settings.is_mesh_symmetry is_gamma_center = settings.is_gamma_center if ( settings.is_thermal_displacements or settings.is_thermal_displacement_matrices ): # noqa E129 if settings.cutoff_frequency is not None: if log_level: print_error_message( "Use FMIN (--fmin) instead of CUTOFF_FREQUENCY " "(--cutoff-freq)." ) print_error() sys.exit(1) phonon.init_mesh( mesh=mesh_numbers, shift=mesh_shift, is_time_reversal=t_symmetry, is_mesh_symmetry=q_symmetry, with_eigenvectors=settings.is_eigenvectors, is_gamma_center=is_gamma_center, use_iter_mesh=True, ) if log_level: print("Mesh numbers: %s" % phonon.mesh_numbers) else: phonon.init_mesh( mesh=mesh_numbers, shift=mesh_shift, is_time_reversal=t_symmetry, is_mesh_symmetry=q_symmetry, with_eigenvectors=settings.is_eigenvectors, with_group_velocities=settings.is_group_velocity, is_gamma_center=is_gamma_center, ) if log_level: print("Mesh numbers: %s" % phonon.mesh_numbers) weights = phonon.mesh.weights if q_symmetry: print( "Number of irreducible q-points on sampling mesh: " "%d/%d" % (weights.shape[0], np.prod(phonon.mesh_numbers)) ) else: print("Number of q-points on sampling mesh: %d" % weights.shape[0]) print("Calculating phonons on sampling mesh...") phonon.mesh.run() if settings.write_mesh: if settings.is_hdf5 or settings.mesh_format == "hdf5": phonon.write_hdf5_mesh() else: phonon.write_yaml_mesh() # # Thermal property # if settings.is_thermal_properties: if log_level: if settings.is_projected_thermal_properties: print("Calculating projected thermal properties...") else: print("Calculating thermal properties...") t_step = settings.temperature_step t_max = settings.max_temperature t_min = settings.min_temperature phonon.run_thermal_properties( t_min=t_min, t_max=t_max, t_step=t_step, cutoff_frequency=settings.cutoff_frequency, pretend_real=settings.pretend_real, band_indices=settings.band_indices, is_projection=settings.is_projected_thermal_properties, ) phonon.write_yaml_thermal_properties() if log_level: cutoff_freq = phonon.thermal_properties.cutoff_frequency cutoff_freq /= THzToEv print("Cutoff frequency: %.5f" % cutoff_freq) num_ignored_modes = ( phonon.thermal_properties.number_of_modes - phonon.thermal_properties.number_of_integrated_modes ) print( "Number of phonon frequencies less than cutoff " "frequency: %d/%d" % (num_ignored_modes, phonon.thermal_properties.number_of_modes) ) print( "#%11s %15s%15s%15s%15s" % ( "T [K]", "F [kJ/mol]", "S [J/K/mol]", "C_v [J/K/mol]", "E [kJ/mol]", ) ) tp = phonon.get_thermal_properties_dict() temps = tp["temperatures"] fe = tp["free_energy"] entropy = tp["entropy"] heat_capacity = tp["heat_capacity"] for T, F, S, CV in zip(temps, fe, entropy, heat_capacity): print(("%12.3f " + "%15.7f" * 4) % (T, F, S, CV, F + T * S / 1000)) if plot_conf["plot_graph"]: plot = phonon.plot_thermal_properties() if plot_conf["save_graph"]: plot.savefig("thermal_properties.pdf") else: plot.show() # # Thermal displacements # elif settings.is_thermal_displacements and run_mode in ("mesh", "band_mesh"): p_direction = settings.projection_direction if log_level and p_direction is not None: c_direction = np.dot(p_direction, phonon.primitive.cell) c_direction /= np.linalg.norm(c_direction) print( "Projection direction: [%6.3f %6.3f %6.3f] " "(fractional)" % tuple(p_direction) ) print( " [%6.3f %6.3f %6.3f] " "(Cartesian)" % tuple(c_direction) ) if log_level: print("Calculating thermal displacements...") t_step = settings.temperature_step t_max = settings.max_temperature t_min = settings.min_temperature phonon.run_thermal_displacements( t_min=t_min, t_max=t_max, t_step=t_step, direction=p_direction, freq_min=settings.min_frequency, freq_max=settings.max_frequency, ) phonon.write_yaml_thermal_displacements() if plot_conf["plot_graph"]: plot = phonon.plot_thermal_displacements(plot_conf["with_legend"]) if plot_conf["save_graph"]: plot.savefig("thermal_displacement.pdf") else: plot.show() # # Thermal displacement matrices # elif settings.is_thermal_displacement_matrices and run_mode in ( "mesh", "band_mesh", ): if log_level: print("Calculating thermal displacement matrices...") t_step = settings.temperature_step t_max = settings.max_temperature t_min = settings.min_temperature t_cif = settings.thermal_displacement_matrix_temperatue if t_cif is None: temperatures = None else: temperatures = [ t_cif, ] phonon.run_thermal_displacement_matrices( t_step=t_step, t_max=t_max, t_min=t_min, temperatures=temperatures, freq_min=settings.min_frequency, freq_max=settings.max_frequency, ) phonon.write_yaml_thermal_displacement_matrices() if t_cif is not None: phonon.write_thermal_displacement_matrix_to_cif(0) # # Projected DOS # elif settings.pdos_indices is not None and run_mode in ("mesh", "band_mesh"): p_direction = settings.projection_direction if ( log_level and p_direction is not None and not settings.xyz_projection ): # noqa E129 c_direction = np.dot(p_direction, phonon.primitive.cell) c_direction /= np.linalg.norm(c_direction) print( "Projection direction: [%6.3f %6.3f %6.3f] " "(fractional)" % tuple(p_direction) ) print( " [%6.3f %6.3f %6.3f] " "(Cartesian)" % tuple(c_direction) ) if log_level: print("Calculating projected DOS...") phonon.run_projected_dos( sigma=settings.sigma, freq_min=settings.min_frequency, freq_max=settings.max_frequency, freq_pitch=settings.frequency_pitch, use_tetrahedron_method=settings.is_tetrahedron_method, direction=p_direction, xyz_projection=settings.xyz_projection, ) phonon.write_projected_dos() if plot_conf["plot_graph"]: pdos_indices = settings.pdos_indices if is_pdos_auto(settings): pdos_indices = get_pdos_indices(phonon.primitive_symmetry) legend = [phonon.primitive.symbols[x[0]] for x in pdos_indices] else: legend = [np.array(x) + 1 for x in pdos_indices] if run_mode != "band_mesh": plot = phonon.plot_projected_dos( pdos_indices=pdos_indices, legend=legend ) if plot_conf["save_graph"]: plot.savefig("partial_dos.pdf") else: plot.show() # # Total DOS # elif ( (plot_conf["plot_graph"] or settings.is_dos_mode) and not is_pdos_auto(settings) and run_mode in ("mesh", "band_mesh") ): phonon.run_total_dos( sigma=settings.sigma, freq_min=settings.min_frequency, freq_max=settings.max_frequency, freq_pitch=settings.frequency_pitch, use_tetrahedron_method=settings.is_tetrahedron_method, ) if log_level: print("Calculating DOS...") if settings.fits_Debye_model: phonon.set_Debye_frequency() if log_level: debye_freq = phonon.get_Debye_frequency() print("Debye frequency: %10.5f" % debye_freq) phonon.write_total_dos() if plot_conf["plot_graph"] and run_mode != "band_mesh": plot = phonon.plot_total_dos() if plot_conf["save_graph"]: plot.savefig("total_dos.pdf") else: plot.show() # # Momemt # elif settings.is_moment and run_mode in ("mesh", "band_mesh"): freq_min = settings.min_frequency freq_max = settings.max_frequency if log_level: text = "Calculating moment of phonon states distribution" if freq_min is None and freq_max is None: text += "..." elif freq_min is None and freq_max is not None: text += "\nbelow frequency %.3f..." % freq_max elif freq_min is not None and freq_max is None: text += "\nabove frequency %.3f..." % freq_min elif freq_min is not None and freq_max is not None: text += "\nbetween frequencies %.3f and %.3f..." % ( freq_min, freq_max, ) print(text) print("") print("Order| Total | Projected to atoms") if settings.moment_order is not None: phonon.run_moment( order=settings.moment_order, freq_min=freq_min, freq_max=freq_max, is_projection=False, ) total_moment = phonon.get_moment() phonon.run_moment( order=settings.moment_order, freq_min=freq_min, freq_max=freq_max, is_projection=True, ) text = " %3d |%10.5f | " % (settings.moment_order, total_moment) for m in phonon.get_moment(): text += "%10.5f " % m print(text) else: for i in range(3): phonon.run_moment( order=i, freq_min=freq_min, freq_max=freq_max, is_projection=False, ) total_moment = phonon.get_moment() phonon.run_moment( order=i, freq_min=freq_min, freq_max=freq_max, is_projection=True, ) text = " %3d |%10.5f | " % (i, total_moment) for m in phonon.get_moment(): text += "%10.5f " % m print(text) # # Band structure and DOS are plotted simultaneously. # if ( run_mode == "band_mesh" and plot_conf["plot_graph"] and not settings.is_thermal_properties and not settings.is_thermal_displacements and not settings.is_thermal_displacement_matrices and not settings.is_thermal_distances ): # noqa E129 if settings.pdos_indices is not None: plot = phonon.plot_band_structure_and_dos(pdos_indices=pdos_indices) else: plot = phonon.plot_band_structure_and_dos() if plot_conf["save_graph"]: plot.savefig("band_dos.pdf") else: plot.show() # # Animation # elif run_mode == "anime": anime_type = settings.anime_type if anime_type == "v_sim": q_point = settings.anime_qpoint amplitude = settings.anime_amplitude fname_out = phonon.write_animation( q_point=q_point, anime_type="v_sim", amplitude=amplitude ) if log_level: print("Animation type: v_sim") print("q-point: [%6.3f %6.3f %6.3f]" % tuple(q_point)) else: amplitude = settings.anime_amplitude band_index = settings.anime_band_index division = settings.anime_division shift = settings.anime_shift fname_out = phonon.write_animation( anime_type=anime_type, band_index=band_index, amplitude=amplitude, num_div=division, shift=shift, ) if log_level: print("Animation type: %s" % anime_type) print("amplitude: %f" % amplitude) if anime_type != "jmol": print("band index: %d" % band_index) print("Number of images: %d" % division) if log_level: print('Animation was written in "%s". ' % fname_out) # # Modulation # elif run_mode == "modulation": mod_setting = settings.modulation phonon_modes = mod_setting["modulations"] dimension = mod_setting["dimension"] if "delta_q" in mod_setting: delta_q = mod_setting["delta_q"] else: delta_q = None derivative_order = mod_setting["order"] num_band = len(phonon.primitive) * 3 if log_level: if len(phonon_modes) == 1: print( "Modulated structure with %s multiplicity was created." % dimension ) else: print( "Modulated structures with %s multiplicity were created." % dimension ) error_indices = [] for i, ph_mode in enumerate(phonon_modes): if ph_mode[1] < 0 or ph_mode[1] >= num_band: error_indices.append(i) if log_level: text = "%d: q=%s, band index=%d, amplitude=%f" % ( i + 1, ph_mode[0], ph_mode[1] + 1, ph_mode[2], ) if len(ph_mode) > 3: text += ", phase=%f" % ph_mode[3] print(text) if error_indices: if log_level: lines = [ "Band index of modulation %d is out of range." % (i + 1) for i in error_indices ] print_error_message("\n".join(lines)) print_error() sys.exit(1) phonon.set_modulations( dimension, phonon_modes, delta_q=delta_q, derivative_order=derivative_order, nac_q_direction=settings.nac_q_direction, ) phonon.write_modulations() phonon.write_yaml_modulations() # # Ir-representation # elif run_mode == "irreps": if phonon.set_irreps( settings.irreps_q_point, is_little_cogroup=settings.is_little_cogroup, nac_q_direction=settings.nac_q_direction, degeneracy_tolerance=settings.irreps_tolerance, ): phonon.show_irreps(settings.show_irreps) phonon.write_yaml_irreps(settings.show_irreps) def start_phonopy(**argparse_control): """Parse arguments and set some basic parameters.""" parser, deprecated = get_parser(**argparse_control) args = parser.parse_args() # Set log level log_level = 1 if args.verbose: log_level = 2 if args.quiet or args.is_check_symmetry: log_level = 0 if args.loglevel is not None: log_level = args.loglevel if args.is_graph_save: import matplotlib matplotlib.use("Agg") # Show phonopy logo if log_level: print_phonopy() print_version(__version__) if argparse_control.get("load_phonopy_yaml", False): print("Running in phonopy.load mode.") print("Python version %d.%d.%d" % sys.version_info[:3]) import spglib print("Spglib version %d.%d.%d" % spglib.get_version()) print("") if deprecated: show_deprecated_option_warnings(deprecated) return ( args, log_level, { "plot_graph": args.is_graph_plot, "save_graph": args.is_graph_save, "with_legend": args.is_legend, }, ) def read_phonopy_settings(args, argparse_control, log_level): """Read phonopy settings.""" load_phonopy_yaml = argparse_control.get("load_phonopy_yaml", False) conf_filename = None if load_phonopy_yaml: if args.conf_filename: conf_filename = args.conf_filename phonopy_conf_parser = PhonopyConfParser( filename=args.conf_filename, args=args, default_settings=argparse_control, ) else: phonopy_conf_parser = PhonopyConfParser( args=args, default_settings=argparse_control ) if len(args.filename) > 0: file_exists(args.filename[0], log_level) cell_filename = args.filename[0] else: cell_filename = phonopy_conf_parser.settings.cell_filename else: if len(args.filename) > 0: if is_file_phonopy_yaml(args.filename[0]): phonopy_conf_parser = PhonopyConfParser(args=args) cell_filename = args.filename[0] else: conf_filename = args.filename[0] phonopy_conf_parser = PhonopyConfParser( filename=args.filename[0], args=args ) cell_filename = phonopy_conf_parser.settings.cell_filename else: phonopy_conf_parser = PhonopyConfParser(args=args) cell_filename = phonopy_conf_parser.settings.cell_filename confs = phonopy_conf_parser.confs.copy() settings = phonopy_conf_parser.settings if log_level > 0 and conf_filename is not None: print('Phonopy configuration was read from "%s".' % conf_filename) return settings, confs, cell_filename def is_band_auto(settings): """Check whether automatic band paths setting or not.""" return type(settings.band_paths) is str and settings.band_paths == "auto" def is_pdos_auto(settings): """Check whether automatic PDOS setting or not.""" return settings.pdos_indices == "auto" def auto_primitive_axes(primitive_matrix): """Check whether automatic primitive matrix setting or not.""" return type(primitive_matrix) is str and primitive_matrix == "auto" def get_fc_calculator_params(settings): """Return fc_calculator and fc_calculator_params from settings.""" fc_calculator = None if settings.fc_calculator is not None: if settings.fc_calculator.lower() in fc_calculator_names: fc_calculator = settings.fc_calculator.lower() fc_calculator_options = None if settings.fc_calculator_options is not None: fc_calculator_options = settings.fc_calculator_options return fc_calculator, fc_calculator_options def get_cell_info(settings, cell_filename, log_level): """Return calculator interface and crystal structure information.""" cell_info = collect_cell_info( supercell_matrix=settings.supercell_matrix, primitive_matrix=settings.primitive_matrix, interface_mode=settings.calculator, cell_filename=cell_filename, chemical_symbols=settings.chemical_symbols, enforce_primitive_matrix_auto=is_band_auto(settings), ) if "error_message" in cell_info: print_error_message(cell_info["error_message"]) if log_level: print_error() sys.exit(1) set_magnetic_moments(cell_info, settings, log_level) return cell_info def set_magnetic_moments(cell_info, settings, log_level): """Set magnetic moments to unitcell in cell_info.""" # Set magnetic moments magmoms = settings.magnetic_moments if magmoms is not None: unitcell = cell_info["unitcell"] if len(magmoms) == len(unitcell): unitcell.magnetic_moments = magmoms else: error_text = "Invalid MAGMOM setting" print_error_message(error_text) if log_level: print_error() sys.exit(1) def show_symmetry_info_then_exit(cell_info, symprec): """Show crystal structure information in yaml style.""" phonon = Phonopy( cell_info["unitcell"], np.eye(3, dtype=int), primitive_matrix=cell_info["primitive_matrix"], symprec=symprec, calculator=cell_info["interface_mode"], log_level=0, ) check_symmetry(phonon, cell_info["optional_structure_info"]) sys.exit(0) def check_supercell_in_yaml(cell_info, ph, log_level): """Check supercell size consistency.""" if ( cell_info["phonopy_yaml"] is not None and cell_info["phonopy_yaml"].supercell is not None ): if not cells_isclose(cell_info["phonopy_yaml"].supercell, ph.supercell): if log_level: print( "Generated Supercell is inconsistent with that " 'in "%s".' % cell_info["optional_structure_info"][0] ) print_error() sys.exit(1) def init_phonopy(settings, cell_info, symprec, log_level): """Prepare phonopy object.""" if settings.create_displacements and settings.temperatures is None: phonon = Phonopy( cell_info["unitcell"], cell_info["supercell_matrix"], primitive_matrix=cell_info["primitive_matrix"], symprec=symprec, is_symmetry=settings.is_symmetry, store_dense_svecs=settings.store_dense_svecs, calculator=cell_info["interface_mode"], log_level=log_level, ) else: # Read FORCE_SETS, FORCE_CONSTANTS, or force_constants.hdf5 # Overwrite frequency unit conversion factor if settings.frequency_conversion_factor is not None: freq_factor = settings.frequency_conversion_factor else: physical_units = get_default_physical_units(cell_info["interface_mode"]) freq_factor = physical_units["factor"] phonon = Phonopy( cell_info["unitcell"], cell_info["supercell_matrix"], primitive_matrix=cell_info["primitive_matrix"], factor=freq_factor, frequency_scale_factor=settings.frequency_scale_factor, dynamical_matrix_decimals=settings.dm_decimals, force_constants_decimals=settings.fc_decimals, group_velocity_delta_q=settings.group_velocity_delta_q, symprec=symprec, is_symmetry=settings.is_symmetry, store_dense_svecs=settings.store_dense_svecs, calculator=cell_info["interface_mode"], use_lapack_solver=settings.lapack_solver, log_level=log_level, ) check_supercell_in_yaml(cell_info, phonon, log_level) # Set atomic masses of primitive cell if settings.masses is not None: phonon.masses = settings.masses # Atomic species without mass case symbols_with_no_mass = [] if phonon.primitive.masses is None: for s in phonon.primitive.symbols: if atom_data[symbol_map[s]][3] is None and s not in symbols_with_no_mass: symbols_with_no_mass.append(s) print_error_message( "Atomic mass of '%s' is not implemented in phonopy." % s ) print_error_message("MASS tag can be used to set atomic masses.") if len(symbols_with_no_mass) > 0: if log_level: print_end() sys.exit(1) return phonon def main(**argparse_control): """Start phonopy.""" # import warnings # warnings.simplefilter("error") ############################################ # Parse phonopy conf and crystal structure # ############################################ load_phonopy_yaml = argparse_control.get("load_phonopy_yaml", False) args, log_level, plot_conf = start_phonopy(**argparse_control) settings, confs, cell_filename = read_phonopy_settings( args, argparse_control, log_level ) # phonopy --symmetry run_symmetry_info = args.is_check_symmetry # ----------------------------------------------------------------------- # ----------------- 'args' should not be used below. -------------------- # ----------------------------------------------------------------------- ########################################################### # Symmetry tolerance. Distance unit depends on interface. # ########################################################### if settings.symmetry_tolerance is None: symprec = 1e-5 else: symprec = settings.symmetry_tolerance ########################################## # Create FORCE_SETS (-f or --force_sets) # ########################################## if settings.create_force_sets or settings.create_force_sets_zero: create_FORCE_SETS_from_settings(settings, symprec, log_level) if log_level > 0: print_end() sys.exit(0) #################################################################### # Create FORCE_CONSTANTS (--fc or --force_constants) only for VASP # #################################################################### if settings.create_force_constants: filename = settings.create_force_constants file_exists(filename, log_level) write_hdf5 = settings.is_hdf5 or settings.writefc_format == "hdf5" is_error = create_FORCE_CONSTANTS(filename, write_hdf5, log_level) if log_level: print_end() sys.exit(is_error) ################################################################# # Parse crystal structure and optionally phonopy.yaml-like file # ################################################################# cell_info = get_cell_info(settings, cell_filename, log_level) unitcell_filename = cell_info["optional_structure_info"][0] if cell_info["unitcell"].magnetic_moments is not None and auto_primitive_axes( cell_info["primitive_matrix"] ): print_error_message('Unit cell was read from "%s".' % unitcell_filename) if cell_info["phonopy_yaml"] is None: print_error_message( "'PRIMITIVE_AXES = auto' and 'BAND = auto' " "are not allowed using with MAGMOM." ) else: print_error_message(str(cell_info["phonopy_yaml"].unitcell)) print_error_message("") print_error_message( "'PRIMITIVE_AXES = auto' and 'BAND = auto' " "are not allowed using with magnetic_moments." ) if log_level: print_error() sys.exit(1) ########################################################### # Show crystal symmetry information and exit (--symmetry) # ########################################################### if run_symmetry_info: show_symmetry_info_then_exit(cell_info, symprec) ###################### # Initialize phonopy # ###################### phonon = init_phonopy(settings, cell_info, symprec, log_level) ################################################ # Show phonopy settings and crystal structures # ################################################ if log_level: print_settings( settings, phonon, auto_primitive_axes(cell_info["primitive_matrix"]), unitcell_filename, load_phonopy_yaml, ) if phonon.unitcell.magnetic_moments is None: print("Spacegroup: %s" % phonon.symmetry.get_international_table()) else: print( "Number of symmetry operations in supercell: %d" % len(phonon.symmetry.symmetry_operations["rotations"]) ) if log_level > 1: print_cells(phonon) else: print( "Use -v option to watch primitive cell, unit cell, " "and supercell structures." ) if log_level == 1: print("") ######################################################### # Create constant amplitude displacements and then exit # ######################################################### if ( settings.create_displacements or settings.random_displacements ) and settings.temperatures is None: if settings.displacement_distance is None: displacement_distance = get_default_displacement_distance(phonon.calculator) else: displacement_distance = settings.displacement_distance phonon.generate_displacements( distance=displacement_distance, is_plusminus=settings.is_plusminus_displacement, is_diagonal=settings.is_diagonal_displacement, is_trigonal=settings.is_trigonal_displacement, number_of_snapshots=settings.random_displacements, random_seed=settings.random_seed, ) write_displacements_files_then_exit( phonon, settings, confs, cell_info["optional_structure_info"], log_level ) ################### # Force constants # ################### store_force_constants( phonon, settings, cell_info["phonopy_yaml"], unitcell_filename, load_phonopy_yaml, log_level, ) ################################## # Non-analytical term correction # ################################## store_nac_params( phonon, settings, cell_info["phonopy_yaml"], unitcell_filename, log_level, load_phonopy_yaml=load_phonopy_yaml, ) ################################################################### # Create random displacements at finite temperature and then exit # ################################################################### if settings.random_displacements and settings.temperatures is not None: phonon.generate_displacements( number_of_snapshots=settings.random_displacements, random_seed=settings.random_seed, temperature=settings.temperatures[0], ) write_displacements_files_then_exit( phonon, settings, confs, cell_info["optional_structure_info"], log_level ) ####################### # Phonon calculations # ####################### if settings.run_mode not in ( "band", "mesh", "band_mesh", "anime", "modulation", "irreps", "qpoints", ): print("-" * 76) print( " One of the following run modes may be specified for phonon " "calculations." ) for mode in [ "Mesh sampling (MESH, --mesh)", "Q-points (QPOINTS, --qpoints)", "Band structure (BAND, --band)", "Animation (ANIME, --anime)", "Modulation (MODULATION, --modulation)", "Characters of Irreps (IRREPS, --irreps)", "Create displacements (CREATE_DISPLACEMENTS, -d)", ]: print(" - %s" % mode) print("-" * 76) run(phonon, settings, plot_conf, log_level) ######################## # Phonopy finalization # ######################## finalize_phonopy(log_level, settings, confs, phonon) phonopy-2.13.1/phonopy/cui/settings.py000066400000000000000000002627261420207747400200060ustar00rootroot00000000000000"""Phonopy input and command option tools.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import warnings import numpy as np def fracval(frac): """Return floating point value from rational.""" if frac.find("/") == -1: return float(frac) else: x = frac.split("/") return float(x[0]) / float(x[1]) class Settings: """Phonopy settings container. This works almost like a dictionary. Method names without 'set_' and 'get_' and keys of self._v have to be same. """ _default = { "band_indices": None, "band_paths": None, "band_points": None, "cell_filename": None, "chemical_symbols": None, "cutoff_frequency": None, "displacement_distance": None, "dm_decimals": None, "calculator": None, "create_displacements": False, "fc_calculator": None, "fc_calculator_options": None, "fc_decimals": None, "fc_symmetry": False, "frequency_pitch": None, "frequency_conversion_factor": None, "frequency_scale_factor": None, "group_velocity_delta_q": None, "hdf5_compression": "gzip", "is_band_const_interval": False, "is_diagonal_displacement": True, "is_eigenvectors": False, "is_mesh_symmetry": True, "is_nac": False, "is_plusminus_displacement": "auto", "is_symmetry": True, "is_tetrahedron_method": True, "is_time_reversal_symmetry": True, "is_trigonal_displacement": False, "magnetic_moments": None, "masses": None, "mesh_numbers": None, "nac_method": None, "nac_q_direction": None, "num_frequency_points": None, "primitive_matrix": None, "qpoints": None, "read_qpoints": False, "sigma": None, "supercell_matrix": None, "symmetry_tolerance": None, "temperatures": None, "max_temperature": 1000, "min_temperature": 0, "temperature_step": 10, } def __init__(self, default=None): """Init method. Note ---- self.default is used in inherited classes. """ self.default = Settings._default.copy() if default is not None: self.default.update(default) self._v = self.default.copy() def __getattr__(self, attr): """Return dict value of key attr.""" return self._v[attr] def set_band_paths(self, val): """Set band_paths.""" self._v["band_paths"] = val def set_band_points(self, val): """Set band_points.""" self._v["band_points"] = val def set_band_indices(self, val): """Set band_indices.""" self._v["band_indices"] = val def set_cell_filename(self, val): """Set cell_filename.""" self._v["cell_filename"] = val def set_chemical_symbols(self, val): """Set chemical_symbols.""" self._v["chemical_symbols"] = val def set_create_displacements(self, val): """Set create_displacements.""" self._v["create_displacements"] = val def set_cutoff_frequency(self, val): """Set cutoff_frequency.""" self._v["cutoff_frequency"] = val def set_dm_decimals(self, val): """Set dm_decimals.""" self._v["dm_decimals"] = val def set_displacement_distance(self, val): """Set displacement_distance.""" self._v["displacement_distance"] = val def set_calculator(self, val): """Set calculator.""" self._v["calculator"] = val def set_fc_calculator(self, val): """Set fc_calculator.""" self._v["fc_calculator"] = val def set_fc_calculator_options(self, val): """Set fc_calculator_options.""" self._v["fc_calculator_options"] = val def set_fc_symmetry(self, val): """Set fc_symmetry.""" self._v["fc_symmetry"] = val def set_fc_decimals(self, val): """Set fc_decimals.""" self._v["fc_decimals"] = val def set_frequency_conversion_factor(self, val): """Set frequency_conversion_factor.""" self._v["frequency_conversion_factor"] = val def set_frequency_pitch(self, val): """Set frequency_pitch.""" self._v["frequency_pitch"] = val def set_frequency_scale_factor(self, val): """Set frequency_scale_factor.""" self._v["frequency_scale_factor"] = val def set_group_velocity_delta_q(self, val): """Set group_velocity_delta_q.""" self._v["group_velocity_delta_q"] = val def set_hdf5_compression(self, val): """Set hdf5_compression.""" self._v["hdf5_compression"] = val def set_is_band_const_interval(self, val): """Set is_band_const_interval.""" self._v["is_band_const_interval"] = val def set_is_diagonal_displacement(self, val): """Set is_diagonal_displacement.""" self._v["is_diagonal_displacement"] = val def set_is_eigenvectors(self, val): """Set is_eigenvectors.""" self._v["is_eigenvectors"] = val def set_is_mesh_symmetry(self, val): """Set is_mesh_symmetry.""" self._v["is_mesh_symmetry"] = val def set_is_nac(self, val): """Set is_nac.""" self._v["is_nac"] = val def set_is_plusminus_displacement(self, val): """Set is_plusminus_displacement.""" self._v["is_plusminus_displacement"] = val def set_is_tetrahedron_method(self, val): """Set is_tetrahedron_method.""" self._v["is_tetrahedron_method"] = val def set_is_trigonal_displacement(self, val): """Set is_trigonal_displacement.""" self._v["is_trigonal_displacement"] = val def set_is_symmetry(self, val): """Set is_symmetry.""" self._v["is_symmetry"] = val def set_magnetic_moments(self, val): """Set magnetic_moments.""" self._v["magnetic_moments"] = val def set_masses(self, val): """Set masses.""" self._v["masses"] = val def set_max_temperature(self, val): """Set max_temperature.""" self._v["max_temperature"] = val def set_mesh_numbers(self, val): """Set mesh_numbers.""" self._v["mesh_numbers"] = val def set_min_temperature(self, val): """Set min_temperature.""" self._v["min_temperature"] = val def set_nac_method(self, val): """Set nac_method.""" self._v["nac_method"] = val def set_nac_q_direction(self, val): """Set nac_q_direction.""" self._v["nac_q_direction"] = val def set_num_frequency_points(self, val): """Set num_frequency_points.""" self._v["num_frequency_points"] = val def set_primitive_matrix(self, val): """Set primitive_matrix.""" self._v["primitive_matrix"] = val def set_qpoints(self, val): """Set qpoints.""" self._v["qpoints"] = val def set_read_qpoints(self, val): """Set read_qpoints.""" self._v["read_qpoints"] = val def set_sigma(self, val): """Set sigma.""" self._v["sigma"] = val def set_supercell_matrix(self, val): """Set supercell_matrix.""" self._v["supercell_matrix"] = val def set_symmetry_tolerance(self, val): """Set symmetry_tolerance.""" self._v["symmetry_tolerance"] = val def set_temperatures(self, val): """Set temperatures.""" self._v["temperatures"] = val def set_temperature_step(self, val): """Set temperature_step.""" self._v["temperature_step"] = val def set_is_time_reversal_symmetry(self, val): """Set is_time_reversal_symmetry.""" self._v["is_time_reversal_symmetry"] = val # Parse phonopy setting filen class ConfParser: """Phonopy conf file parser. This class became complicated due to historical reason. Data flow is as follows: self._confs -> self._parameters -> self._settings. Configurations are obtained either from conf file or command options. These are initially merged to ``self._confs``. Then the data are checked and stored in ``self._parameters`` in appropriate format. Finally they are passed to ``self._settings``. """ def __init__(self, filename=None, args=None): """Init method.""" self._confs = {} self._parameters = {} self._args = args self._filename = filename if "_settings" not in self.__dict__: self._settings = None @property def confs(self): """Return configuration dict.""" return self._confs def get_configures(self): """Return configuration dict.""" warnings.warn( "ConfParser.get_configures() is deprecated." "Use confs attribute.", DeprecationWarning, ) return self.confs @property def settings(self): """Return Settings class instance.""" return self._settings def get_settings(self): """Return Settings class instance.""" warnings.warn( "ConfParser.get_settings() is deprecated." "Use settings attribute.", DeprecationWarning, ) return self.settings def setting_error(self, message): """Show error message.""" print(message) print("Please check the setting tags and options.") sys.exit(1) def read_file(self): """Read conf file.""" with open(self._filename, "r") as file: is_continue = False left = None for line in file: if line.strip() == "": is_continue = False continue if line.strip()[0] == "#": is_continue = False continue if is_continue and left is not None: self._confs[left] += line.strip() self._confs[left] = self._confs[left].replace("+++", " ") is_continue = False if line.find("=") != -1: left, right = [x.strip() for x in line.split("=")] self._confs[left.lower()] = right if line.find("+++") != -1: is_continue = True def read_options(self): """Read options from ArgumentParser class instance. This is the interface layer to make settings from command options to be consistent with settings from conf file. """ arg_list = vars(self._args) if "band_indices" in arg_list: band_indices = self._args.band_indices if band_indices is not None: if type(band_indices) is list: self._confs["band_indices"] = " ".join(band_indices) else: self._confs["band_indices"] = band_indices if "band_paths" in arg_list: if self._args.band_paths is not None: if type(self._args.band_paths) is list: self._confs["band"] = " ".join(self._args.band_paths) else: self._confs["band"] = self._args.band_paths if "band_points" in arg_list: if self._args.band_points is not None: self._confs["band_points"] = self._args.band_points if "cell_filename" in arg_list: if self._args.cell_filename is not None: self._confs["cell_filename"] = self._args.cell_filename if "cutoff_frequency" in arg_list: if self._args.cutoff_frequency: self._confs["cutoff_frequency"] = self._args.cutoff_frequency if "displacement_distance" in arg_list: if self._args.displacement_distance: self._confs["displacement_distance"] = self._args.displacement_distance if "dynamical_matrix_decimals" in arg_list: if self._args.dynamical_matrix_decimals: self._confs["dm_decimals"] = self._args.dynamical_matrix_decimals if "calculator" in arg_list: if self._args.calculator: self._confs["calculator"] = self._args.calculator if "fc_calculator" in arg_list: if self._args.fc_calculator: self._confs["fc_calculator"] = self._args.fc_calculator if "fc_calculator_options" in arg_list: fc_calc_opt = self._args.fc_calculator_options if fc_calc_opt: self._confs["fc_calculator_options"] = fc_calc_opt if "fc_symmetry" in arg_list: if self._settings.default["fc_symmetry"]: if self._args.fc_symmetry is False: self._confs["fc_symmetry"] = ".false." else: if self._args.fc_symmetry: self._confs["fc_symmetry"] = ".true." if "force_constants_decimals" in arg_list: if self._args.force_constants_decimals: self._confs["fc_decimals"] = self._args.force_constants_decimals if "fpitch" in arg_list: if self._args.fpitch: self._confs["fpitch"] = self._args.fpitch if "frequency_conversion_factor" in arg_list: freq_factor = self._args.frequency_conversion_factor if freq_factor: self._confs["frequency_conversion_factor"] = freq_factor if "frequency_scale_factor" in arg_list: freq_scale = self._args.frequency_scale_factor if freq_scale is not None: self._confs["frequency_scale_factor"] = freq_scale if "gv_delta_q" in arg_list: if self._args.gv_delta_q: self._confs["gv_delta_q"] = self._args.gv_delta_q if "hdf5_compression" in arg_list: if self._args.hdf5_compression: self._confs["hdf5_compression"] = self._args.hdf5_compression if "is_band_const_interval" in arg_list: if self._args.is_band_const_interval: self._confs["band_const_interval"] = ".true." if "is_displacement" in arg_list: if self._args.is_displacement: self._confs["create_displacements"] = ".true." if "is_eigenvectors" in arg_list: if self._args.is_eigenvectors: self._confs["eigenvectors"] = ".true." if "is_nac" in arg_list: if self._settings.default["is_nac"]: # Check default settings if self._args.is_nac is False: self._confs["nac"] = ".false." else: if self._args.is_nac: self._confs["nac"] = ".true." if "is_nodiag" in arg_list: if self._args.is_nodiag: self._confs["diag"] = ".false." if "is_nomeshsym" in arg_list: if self._args.is_nomeshsym: self._confs["mesh_symmetry"] = ".false." if "is_nosym" in arg_list: if self._args.is_nosym: self._confs["symmetry"] = ".false." if "is_plusminus_displacements" in arg_list: if self._args.is_plusminus_displacements: self._confs["pm"] = ".true." if "is_trigonal_displacements" in arg_list: if self._args.is_trigonal_displacements: self._confs["trigonal"] = ".true." if "masses" in arg_list: if self._args.masses is not None: if type(self._args.masses) is list: self._confs["mass"] = " ".join(self._args.masses) else: self._confs["mass"] = self._args.masses if "magmoms" in arg_list: if self._args.magmoms is not None: if type(self._args.magmoms) is list: self._confs["magmom"] = " ".join(self._args.magmoms) else: self._confs["magmom"] = self._args.magmoms if "mesh_numbers" in arg_list: mesh = self._args.mesh_numbers if mesh is not None: if type(mesh) is list: self._confs["mesh_numbers"] = " ".join(mesh) else: self._confs["mesh_numbers"] = mesh if "num_frequency_points" in arg_list: opt_num_freqs = self._args.num_frequency_points if opt_num_freqs: self._confs["num_frequency_points"] = opt_num_freqs # For backword compatibility if "primitive_axis" in arg_list: if self._args.primitive_axis is not None: if type(self._args.primitive_axis) is list: primitive_axes = " ".join(self._args.primitive_axis) self._confs["primitive_axes"] = primitive_axes else: self._confs["primitive_axes"] = self._args.primitive_axis if "primitive_axes" in arg_list: if self._args.primitive_axes: if type(self._args.primitive_axes) is list: primitive_axes = " ".join(self._args.primitive_axes) self._confs["primitive_axes"] = primitive_axes else: self._confs["primitive_axes"] = self._args.primitive_axes if "supercell_dimension" in arg_list: dim = self._args.supercell_dimension if dim is not None: if type(dim) is list: self._confs["dim"] = " ".join(dim) else: self._confs["dim"] = dim if "qpoints" in arg_list: if self._args.qpoints is not None: if type(self._args.qpoints) is list: self._confs["qpoints"] = " ".join(self._args.qpoints) else: self._confs["qpoints"] = self._args.qpoints if "nac_q_direction" in arg_list: q_dir = self._args.nac_q_direction if q_dir is not None: if type(q_dir) is list: self._confs["q_direction"] = " ".join(q_dir) else: self._confs["q_direction"] = q_dir if "nac_method" in arg_list: if self._args.nac_method is not None: self._confs["nac_method"] = self._args.nac_method if "read_qpoints" in arg_list: if self._args.read_qpoints: self._confs["read_qpoints"] = ".true." if "sigma" in arg_list: if self._args.sigma is not None: if type(self._args.sigma) is list: self._confs["sigma"] = " ".join(self._args.sigma) else: self._confs["sigma"] = self._args.sigma if "symmetry_tolerance" in arg_list: if self._args.symmetry_tolerance: symtol = self._args.symmetry_tolerance self._confs["symmetry_tolerance"] = symtol if "temperature" in arg_list: if self._args.temperature is not None: self._confs["temperature"] = self._args.temperature if "temperatures" in arg_list: if self._args.temperatures is not None: self._confs["temperatures"] = " ".join(self._args.temperatures) if "tmax" in arg_list: if self._args.tmax: self._confs["tmax"] = self._args.tmax if "tmin" in arg_list: if self._args.tmin: self._confs["tmin"] = self._args.tmin if "tstep" in arg_list: if self._args.tstep: self._confs["tstep"] = self._args.tstep from phonopy.interface.calculator import get_interface_mode calculator = get_interface_mode(arg_list) if calculator: self._confs["calculator"] = calculator if "use_alm" in arg_list: if self._args.use_alm: self._confs["fc_calculator"] = "alm" if "use_hiphive" in arg_list: if self._args.use_hiphive: self._confs["fc_calculator"] = "hiphive" def parse_conf(self): """Add treatments to settings from conf file or command options. The results are stored in ``self._parameters[key] = val``. """ confs = self._confs for conf_key in confs.keys(): if conf_key == "band_indices": vals = [] for sum_set in confs["band_indices"].split(","): vals.append([int(x) - 1 for x in sum_set.split()]) self.set_parameter("band_indices", vals) if conf_key == "cell_filename": self.set_parameter("cell_filename", confs["cell_filename"]) if conf_key == "create_displacements": if confs["create_displacements"].lower() == ".true.": self.set_parameter("create_displacements", True) elif confs["create_displacements"].lower() == ".false.": self.set_parameter("create_displacements", False) if conf_key == "dim": matrix = [int(x) for x in confs["dim"].split()] if len(matrix) == 9: matrix = np.array(matrix).reshape(3, 3) elif len(matrix) == 3: matrix = np.diag(matrix) else: self.setting_error( "Number of elements of DIM tag has to be 3 or 9." ) if matrix.shape == (3, 3): if np.linalg.det(matrix) < 1: self.setting_error( "Determinant of supercell matrix has to be " "positive." ) else: self.set_parameter("supercell_matrix", matrix) if conf_key in ("primitive_axis", "primitive_axes"): if confs[conf_key].strip().lower() == "auto": self.set_parameter("primitive_axes", "auto") elif confs[conf_key].strip().upper() in ("P", "F", "I", "A", "C", "R"): self.set_parameter( "primitive_axes", confs[conf_key].strip().upper() ) elif not len(confs[conf_key].split()) == 9: self.setting_error( "Number of elements in %s has to be 9." % conf_key.upper() ) else: p_axis = [] for x in confs[conf_key].split(): p_axis.append(fracval(x)) p_axis = np.array(p_axis).reshape(3, 3) if np.linalg.det(p_axis) < 1e-8: self.setting_error( "%s has to have positive determinant." % conf_key.upper() ) self.set_parameter("primitive_axes", p_axis) if conf_key == "mass": self.set_parameter("mass", [float(x) for x in confs["mass"].split()]) if conf_key == "magmom": self.set_parameter( "magmom", [float(x) for x in confs["magmom"].split()] ) if conf_key == "atom_name": self.set_parameter( "atom_name", [x.capitalize() for x in confs["atom_name"].split()] ) if conf_key == "displacement_distance": self.set_parameter( "displacement_distance", float(confs["displacement_distance"]) ) if conf_key == "diag": if confs["diag"].lower() == ".false.": self.set_parameter("diag", False) elif confs["diag"].lower() == ".true.": self.set_parameter("diag", True) if conf_key == "pm": if confs["pm"].lower() == ".false.": self.set_parameter("pm_displacement", False) elif confs["pm"].lower() == ".true.": self.set_parameter("pm_displacement", True) if conf_key == "trigonal": if confs["trigonal"].lower() == ".false.": self.set_parameter("is_trigonal_displacement", False) elif confs["trigonal"].lower() == ".true.": self.set_parameter("is_trigonal_displacement", True) if conf_key == "eigenvectors": if confs["eigenvectors"].lower() == ".false.": self.set_parameter("is_eigenvectors", False) elif confs["eigenvectors"].lower() == ".true.": self.set_parameter("is_eigenvectors", True) if conf_key == "nac": if confs["nac"].lower() == ".false.": self.set_parameter("is_nac", False) elif confs["nac"].lower() == ".true.": self.set_parameter("is_nac", True) if conf_key == "symmetry": if confs["symmetry"].lower() == ".false.": self.set_parameter("is_symmetry", False) self.set_parameter("is_mesh_symmetry", False) elif confs["symmetry"].lower() == ".true.": self.set_parameter("is_symmetry", True) if conf_key == "mesh_symmetry": if confs["mesh_symmetry"].lower() == ".false.": self.set_parameter("is_mesh_symmetry", False) elif confs["mesh_symmetry"].lower() == ".true.": self.set_parameter("is_mesh_symmetry", True) if conf_key == "calculator": self.set_parameter("calculator", confs["calculator"]) if conf_key == "fc_calculator": self.set_parameter("fc_calculator", confs["fc_calculator"]) if conf_key == "fc_calculator_options": self.set_parameter( "fc_calculator_options", confs["fc_calculator_options"] ) if conf_key == "fc_symmetry": if confs["fc_symmetry"].lower() == ".false.": self.set_parameter("fc_symmetry", False) elif confs["fc_symmetry"].lower() == ".true.": self.set_parameter("fc_symmetry", True) if conf_key == "fc_decimals": self.set_parameter("fc_decimals", confs["fc_decimals"]) if conf_key == "dm_decimals": self.set_parameter("dm_decimals", confs["dm_decimals"]) if conf_key in ["mesh_numbers", "mp", "mesh"]: vals = [x for x in confs[conf_key].split()] if len(vals) == 1: self.set_parameter("mesh_numbers", float(vals[0])) elif len(vals) < 3: self.setting_error("Mesh numbers are incorrectly set.") else: self.set_parameter("mesh_numbers", [int(x) for x in vals[:3]]) if conf_key == "band_points": self.set_parameter("band_points", int(confs["band_points"])) if conf_key == "band_const_interval": if confs["band_const_interval"].lower() == ".false.": self.set_parameter("is_band_const_interval", False) elif confs["band_const_interval"].lower() == ".true.": self.set_parameter("is_band_const_interval", True) if conf_key == "band": bands = [] if confs["band"].strip().lower() == "auto": self.set_parameter("band_paths", "auto") else: for section in confs["band"].split(","): points = [fracval(x) for x in section.split()] if len(points) % 3 != 0 or len(points) < 6: self.setting_error("BAND is incorrectly set.") break bands.append(np.array(points).reshape(-1, 3)) self.set_parameter("band_paths", bands) if conf_key == "qpoints": if confs["qpoints"].lower() == ".true.": self.set_parameter("read_qpoints", True) elif confs["qpoints"].lower() == ".false.": self.set_parameter("read_qpoints", False) else: vals = [fracval(x) for x in confs["qpoints"].split()] if len(vals) == 0 or len(vals) % 3 != 0: self.setting_error("Q-points are incorrectly set.") else: self.set_parameter("qpoints", list(np.reshape(vals, (-1, 3)))) if conf_key == "read_qpoints": if confs["read_qpoints"].lower() == ".false.": self.set_parameter("read_qpoints", False) elif confs["read_qpoints"].lower() == ".true.": self.set_parameter("read_qpoints", True) if conf_key == "nac_method": self.set_parameter("nac_method", confs["nac_method"].lower()) if conf_key == "q_direction": q_direction = [fracval(x) for x in confs["q_direction"].split()] if len(q_direction) < 3: self.setting_error( "Number of elements of q_direction " "is less than 3" ) else: self.set_parameter("nac_q_direction", q_direction) if conf_key == "frequency_conversion_factor": val = float(confs["frequency_conversion_factor"]) self.set_parameter("frequency_conversion_factor", val) if conf_key == "frequency_scale_factor": self.set_parameter( "frequency_scale_factor", float(confs["frequency_scale_factor"]) ) if conf_key == "fpitch": val = float(confs["fpitch"]) self.set_parameter("fpitch", val) if conf_key == "num_frequency_points": val = int(confs["num_frequency_points"]) self.set_parameter("num_frequency_points", val) if conf_key == "cutoff_frequency": val = float(confs["cutoff_frequency"]) self.set_parameter("cutoff_frequency", val) if conf_key == "sigma": vals = [float(x) for x in str(confs["sigma"]).split()] if len(vals) == 1: self.set_parameter("sigma", vals[0]) else: self.set_parameter("sigma", vals) if conf_key == "tetrahedron": if confs["tetrahedron"].lower() == ".false.": self.set_parameter("is_tetrahedron_method", False) if confs["tetrahedron"].lower() == ".true.": self.set_parameter("is_tetrahedron_method", True) if conf_key == "symmetry_tolerance": val = float(confs["symmetry_tolerance"]) self.set_parameter("symmetry_tolerance", val) # For multiple T values. if conf_key == "temperatures": vals = [fracval(x) for x in confs["temperatures"].split()] if len(vals) < 1: self.setting_error("Temperatures are incorrectly set.") else: self.set_parameter("temperatures", vals) # For single T value. if conf_key == "temperature": self.set_parameter( "temperatures", [ confs["temperature"], ], ) if conf_key == "tmin": val = float(confs["tmin"]) self.set_parameter("tmin", val) if conf_key == "tmax": val = float(confs["tmax"]) self.set_parameter("tmax", val) if conf_key == "tstep": val = float(confs["tstep"]) self.set_parameter("tstep", val) # Group velocity finite difference if conf_key == "gv_delta_q": self.set_parameter("gv_delta_q", float(confs["gv_delta_q"])) # Compression option for writing int hdf5 if conf_key == "hdf5_compression": hdf5_compression = confs["hdf5_compression"] try: compression = int(hdf5_compression) except ValueError: # str compression = hdf5_compression if compression.lower() == "none": compression = None except TypeError: # None (this will not happen) compression = hdf5_compression self.set_parameter("hdf5_compression", compression) def set_parameter(self, key, val): """Pass to another data structure.""" self._parameters[key] = val def set_settings(self): """Store parameters in Settings class instance.""" params = self._parameters # Chemical symbols if "atom_name" in params: self._settings.set_chemical_symbols(params["atom_name"]) # Sets of band indices that are summed if "band_indices" in params: self._settings.set_band_indices(params["band_indices"]) # Filename of input unit cell if "cell_filename" in params: self._settings.set_cell_filename(params["cell_filename"]) # Is getting least displacements? if "create_displacements" in params: self._settings.set_create_displacements(params["create_displacements"]) # Cutoff frequency if "cutoff_frequency" in params: self._settings.set_cutoff_frequency(params["cutoff_frequency"]) # Diagonal displacement if "diag" in params: self._settings.set_is_diagonal_displacement(params["diag"]) # Distance of finite displacements introduced if "displacement_distance" in params: self._settings.set_displacement_distance(params["displacement_distance"]) # Decimals of values of dynamical matrxi if "dm_decimals" in params: self._settings.set_dm_decimals(int(params["dm_decimals"])) # Force calculator if "calculator" in params: self._settings.set_calculator(params["calculator"]) # Force constants calculator if "fc_calculator" in params: self._settings.set_fc_calculator(params["fc_calculator"]) # Force constants calculator options as str if "fc_calculator_options" in params: self._settings.set_fc_calculator_options(params["fc_calculator_options"]) # Decimals of values of force constants if "fc_decimals" in params: self._settings.set_fc_decimals(int(params["fc_decimals"])) # Enforce translational invariance and index permutation symmetry # to force constants? if "fc_symmetry" in params: self._settings.set_fc_symmetry(params["fc_symmetry"]) # Frequency unit conversion factor if "frequency_conversion_factor" in params: self._settings.set_frequency_conversion_factor( params["frequency_conversion_factor"] ) # This scale factor is multiplied to force constants by # fc * scale_factor ** 2, therefore only changes # frequencies but does not change NAC part. if "frequency_scale_factor" in params: self._settings.set_frequency_scale_factor(params["frequency_scale_factor"]) # Spectram drawing step if "fpitch" in params: self._settings.set_frequency_pitch(params["fpitch"]) # Number of sampling points for spectram drawing if "num_frequency_points" in params: self._settings.set_num_frequency_points(params["num_frequency_points"]) # Group velocity finite difference if "gv_delta_q" in params: self._settings.set_group_velocity_delta_q(params["gv_delta_q"]) # Mesh sampling numbers if "mesh_numbers" in params: self._settings.set_mesh_numbers(params["mesh_numbers"]) # Is getting eigenvectors? if "is_eigenvectors" in params: self._settings.set_is_eigenvectors(params["is_eigenvectors"]) # Is reciprocal mesh symmetry searched? if "is_mesh_symmetry" in params: self._settings.set_is_mesh_symmetry(params["is_mesh_symmetry"]) # Non analytical term correction? if "is_nac" in params: self._settings.set_is_nac(params["is_nac"]) # Is crystal symmetry searched? if "is_symmetry" in params: self._settings.set_is_symmetry(params["is_symmetry"]) # Tetrahedron method if "is_tetrahedron_method" in params: self._settings.set_is_tetrahedron_method(params["is_tetrahedron_method"]) # Trigonal displacement if "is_trigonal_displacement" in params: self._settings.set_is_trigonal_displacement( params["is_trigonal_displacement"] ) # Magnetic moments if "magmom" in params: self._settings.set_magnetic_moments(params["magmom"]) # Atomic mass if "mass" in params: self._settings.set_masses(params["mass"]) # Plus minus displacement if "pm_displacement" in params: self._settings.set_is_plusminus_displacement(params["pm_displacement"]) # Primitive cell shape if "primitive_axes" in params: self._settings.set_primitive_matrix(params["primitive_axes"]) # Q-points mode if "qpoints" in params: self._settings.set_qpoints(params["qpoints"]) if "read_qpoints" in params: if params["read_qpoints"]: self._settings.set_read_qpoints(params["read_qpoints"]) # non analytical term correction method if "nac_method" in params: self._settings.set_nac_method(params["nac_method"]) # q-direction for non analytical term correction if "nac_q_direction" in params: self._settings.set_nac_q_direction(params["nac_q_direction"]) # Smearing width if "sigma" in params: self._settings.set_sigma(params["sigma"]) # Symmetry tolerance if "symmetry_tolerance" in params: self._settings.set_symmetry_tolerance(params["symmetry_tolerance"]) # Supercell size if "supercell_matrix" in params: self._settings.set_supercell_matrix(params["supercell_matrix"]) # Temperatures or temerature range if "temperatures" in params: self._settings.set_temperatures(params["temperatures"]) if "tmax" in params: self._settings.set_max_temperature(params["tmax"]) if "tmin" in params: self._settings.set_min_temperature(params["tmin"]) if "tstep" in params: self._settings.set_temperature_step(params["tstep"]) # Band paths if "band_paths" in params: self._settings.set_band_paths(params["band_paths"]) # This number includes end points if "band_points" in params: self._settings.set_band_points(params["band_points"]) if "is_band_const_interval" in params: self._settings.set_is_band_const_interval(params["is_band_const_interval"]) # Compression option for writing int hdf5 if "hdf5_compression" in params: self._settings.set_hdf5_compression(params["hdf5_compression"]) # # For phonopy # class PhonopySettings(Settings): """Phonopy settings container. Basic part is stored in Settings and extended part is stored in this class. This works almost like a dictionary. Method names without 'set_' and 'get_' and keys of self._v have to be same. """ _default = { "anime_band_index": None, "anime_amplitude": None, "anime_division": None, "anime_qpoint": None, "anime_shift": None, "anime_type": "v_sim", "band_format": "yaml", "band_labels": None, "create_force_sets": None, "create_force_sets_zero": None, "create_force_constants": None, "cutoff_radius": None, "dos": None, "fc_spg_symmetry": False, "fits_Debye_model": False, "max_frequency": None, "min_frequency": None, "irreps_q_point": None, "irreps_tolerance": None, "is_band_connection": False, "is_dos_mode": False, "is_full_fc": False, "is_group_velocity": False, "is_gamma_center": False, "is_hdf5": False, "is_legacy_plot": False, "is_little_cogroup": False, "is_moment": False, "is_plusminus_displacement": "auto", "is_thermal_displacements": False, "is_thermal_displacement_matrices": False, "is_thermal_distances": False, "is_thermal_properties": False, "is_projected_thermal_properties": False, "include_force_constants": False, "include_force_sets": False, "include_nac_params": False, "include_displacements": False, "lapack_solver": False, "mesh_shift": None, "mesh_format": "yaml", "modulation": None, "moment_order": None, "random_displacements": None, "pdos_indices": None, "pretend_real": False, "projection_direction": None, "random_seed": None, "qpoints_format": "yaml", "read_force_constants": False, "readfc_format": "text", "run_mode": None, "save_params": False, "show_irreps": False, "store_dense_svecs": False, "thermal_atom_pairs": None, "thermal_displacement_matrix_temperatue": None, "write_dynamical_matrices": False, "write_mesh": True, "write_force_constants": False, "writefc_format": "text", "xyz_projection": False, } def __init__(self, default=None): """Init method.""" super().__init__() self.default.update(PhonopySettings._default.copy()) if default is not None: self.default.update(default) self._v = self.default.copy() def set_anime_band_index(self, val): """Set anime_band_index.""" self._v["anime_band_index"] = val def set_anime_amplitude(self, val): """Set anime_amplitude.""" self._v["anime_amplitude"] = val def set_anime_division(self, val): """Set anime_division.""" self._v["anime_division"] = val def set_anime_qpoint(self, val): """Set anime_qpoint.""" self._v["anime_qpoint"] = val def set_anime_shift(self, val): """Set anime_shift.""" self._v["anime_shift"] = val def set_anime_type(self, val): """Set anime_type.""" self._v["anime_type"] = val def set_band_format(self, val): """Set band_format.""" self._v["band_format"] = val def set_band_labels(self, val): """Set band_labels.""" self._v["band_labels"] = val def set_create_force_sets(self, val): """Set create_force_sets.""" self._v["create_force_sets"] = val def set_create_force_sets_zero(self, val): """Set create_force_sets_zero.""" self._v["create_force_sets_zero"] = val def set_create_force_constants(self, val): """Set create_force_constants.""" self._v["create_force_constants"] = val def set_cutoff_radius(self, val): """Set cutoff_radius.""" self._v["cutoff_radius"] = val def set_fc_spg_symmetry(self, val): """Set fc_spg_symmetry.""" self._v["fc_spg_symmetry"] = val def set_fits_Debye_model(self, val): """Set fits_Debye_model.""" self._v["fits_Debye_model"] = val def set_max_frequency(self, val): """Set max_frequency.""" self._v["max_frequency"] = val def set_mesh_shift(self, val): """Set mesh_shift.""" self._v["mesh_shift"] = val def set_min_frequency(self, val): """Set min_frequency.""" self._v["min_frequency"] = val def set_irreps_q_point(self, val): """Set irreps_q_point.""" self._v["irreps_q_point"] = val def set_irreps_tolerance(self, val): """Set irreps_tolerance.""" self._v["irreps_tolerance"] = val def set_is_band_connection(self, val): """Set is_band_connection.""" self._v["is_band_connection"] = val def set_is_dos_mode(self, val): """Set is_dos_mode.""" self._v["is_dos_mode"] = val def set_is_full_fc(self, val): """Set is_full_fc.""" self._v["is_full_fc"] = val def set_is_gamma_center(self, val): """Set is_gamma_center.""" self._v["is_gamma_center"] = val def set_is_group_velocity(self, val): """Set is_group_velocity.""" self._v["is_group_velocity"] = val def set_is_hdf5(self, val): """Set is_hdf5.""" self._v["is_hdf5"] = val def set_is_legacy_plot(self, val): """Set is_legacy_plot.""" self._v["is_legacy_plot"] = val def set_is_little_cogroup(self, val): """Set is_little_cogroup.""" self._v["is_little_cogroup"] = val def set_is_moment(self, val): """Set is_moment.""" self._v["is_moment"] = val def set_is_projected_thermal_properties(self, val): """Set is_projected_thermal_properties.""" self._v["is_projected_thermal_properties"] = val def set_is_thermal_displacements(self, val): """Set is_thermal_displacements.""" self._v["is_thermal_displacements"] = val def set_is_thermal_displacement_matrices(self, val): """Set is_thermal_displacement_matrices.""" self._v["is_thermal_displacement_matrices"] = val def set_is_thermal_distances(self, val): """Set is_thermal_distances.""" self._v["is_thermal_distances"] = val def set_is_thermal_properties(self, val): """Set is_thermal_properties.""" self._v["is_thermal_properties"] = val def set_include_force_constants(self, val): """Set include_force_constants.""" self._v["include_force_constants"] = val def set_include_force_sets(self, val): """Set include_force_sets.""" self._v["include_force_sets"] = val def set_include_nac_params(self, val): """Set include_nac_params.""" self._v["include_nac_params"] = val def set_include_displacements(self, val): """Set include_displacements.""" self._v["include_displacements"] = val def set_lapack_solver(self, val): """Set lapack_solver.""" self._v["lapack_solver"] = val def set_mesh_format(self, val): """Set mesh_format.""" self._v["mesh_format"] = val def set_modulation(self, val): """Set modulation.""" self._v["modulation"] = val def set_moment_order(self, val): """Set moment_order.""" self._v["moment_order"] = val def set_random_displacements(self, val): """Set random_displacements.""" self._v["random_displacements"] = val def set_pdos_indices(self, val): """Set pdos_indices.""" self._v["pdos_indices"] = val def set_pretend_real(self, val): """Set pretend_real.""" self._v["pretend_real"] = val def set_projection_direction(self, val): """Set projection_direction.""" self._v["projection_direction"] = val def set_qpoints_format(self, val): """Set qpoints_format.""" self._v["qpoints_format"] = val def set_random_seed(self, val): """Set random_seed.""" self._v["random_seed"] = val def set_read_force_constants(self, val): """Set read_force_constants.""" self._v["read_force_constants"] = val def set_readfc_format(self, val): """Set readfc_format.""" self._v["readfc_format"] = val def set_run_mode(self, val): """Set run_mode.""" self._v["run_mode"] = val def set_thermal_atom_pairs(self, val): """Set thermal_atom_pairs.""" self._v["thermal_atom_pairs"] = val def set_thermal_displacement_matrix_temperature(self, val): """Set thermal_displacement_matrix_temperatue.""" self._v["thermal_displacement_matrix_temperatue"] = val def set_save_params(self, val): """Set save_params.""" self._v["save_params"] = val def set_show_irreps(self, val): """Set show_irreps.""" self._v["show_irreps"] = val def set_store_dense_svecs(self, val): """Set store_dense_svecs.""" self._v["store_dense_svecs"] = val def set_write_dynamical_matrices(self, val): """Set write_dynamical_matrices.""" self._v["write_dynamical_matrices"] = val def set_write_force_constants(self, val): """Set write_force_constants.""" self._v["write_force_constants"] = val def set_write_mesh(self, val): """Set write_mesh.""" self._v["write_mesh"] = val def set_writefc_format(self, val): """Set writefc_format.""" self._v["writefc_format"] = val def set_xyz_projection(self, val): """Set xyz_projection.""" self._v["xyz_projection"] = val class PhonopyConfParser(ConfParser): """Phonopy conf parser.""" def __init__(self, filename=None, args=None, default_settings=None): """Init method. Note ---- This implementation is fragile. Remember that options have to be activated only when it changes the default value, i.e., _read_options has to be written in this way. """ self._settings = PhonopySettings(default=default_settings) confs = {} if filename is not None: super().__init__(filename=filename) self.read_file() # store .conf file setting in self._confs self._parse_conf() # self.parameters[key] = val self._set_settings() # self.parameters -> PhonopySettings confs.update(self._confs) if args is not None: # To invoke ConfParser.__init__() to flush variables. super().__init__(args=args) self._read_options() # store options in self._confs self._parse_conf() # self.parameters[key] = val self._set_settings() # self.parameters -> PhonopySettings confs.update(self._confs) self._confs = confs def _read_options(self): ConfParser.read_options(self) # store data in self._confs arg_list = vars(self._args) if "band_format" in arg_list: if self._args.band_format: self._confs["band_format"] = self._args.band_format if "band_labels" in arg_list: if self._args.band_labels is not None: self._confs["band_labels"] = " ".join(self._args.band_labels) if "is_gamma_center" in arg_list: if self._args.is_gamma_center: self._confs["gamma_center"] = ".true." if "create_force_sets" in arg_list: if self._args.create_force_sets: self._confs["create_force_sets"] = self._args.create_force_sets if "create_force_sets_zero" in arg_list: if self._args.create_force_sets_zero: fc_sets_zero = self._args.create_force_sets_zero self._confs["create_force_sets_zero"] = fc_sets_zero if "create_force_constants" in arg_list: if self._args.create_force_constants is not None: fc_filename = self._args.create_force_constants self._confs["create_force_constants"] = fc_filename if "is_dos_mode" in arg_list: if self._args.is_dos_mode: self._confs["dos"] = ".true." if "pdos" in arg_list: if self._args.pdos is not None: self._confs["pdos"] = " ".join(self._args.pdos) if "xyz_projection" in arg_list: if self._args.xyz_projection: self._confs["xyz_projection"] = ".true." if "fc_spg_symmetry" in arg_list: if self._args.fc_spg_symmetry: self._confs["fc_spg_symmetry"] = ".true." if "is_full_fc" in arg_list: if self._args.is_full_fc: self._confs["full_force_constants"] = ".true." if "fits_debye_model" in arg_list: if self._args.fits_debye_model: self._confs["debye_model"] = ".true." if "fmax" in arg_list: if self._args.fmax: self._confs["fmax"] = self._args.fmax if "fmin" in arg_list: if self._args.fmin: self._confs["fmin"] = self._args.fmin if "is_thermal_properties" in arg_list: if self._args.is_thermal_properties: self._confs["tprop"] = ".true." if "pretend_real" in arg_list: if self._args.pretend_real: self._confs["pretend_real"] = ".true." if "is_projected_thermal_properties" in arg_list: if self._args.is_projected_thermal_properties: self._confs["ptprop"] = ".true." if "is_thermal_displacements" in arg_list: if self._args.is_thermal_displacements: self._confs["tdisp"] = ".true." if "is_thermal_displacement_matrices" in arg_list: if self._args.is_thermal_displacement_matrices: self._confs["tdispmat"] = ".true." if "thermal_displacement_matrices_cif" in arg_list: opt_tdm_cif = self._args.thermal_displacement_matrices_cif if opt_tdm_cif: self._confs["tdispmat_cif"] = opt_tdm_cif if "projection_direction" in arg_list: opt_proj_dir = self._args.projection_direction if opt_proj_dir is not None: self._confs["projection_direction"] = " ".join(opt_proj_dir) if "read_force_constants" in arg_list: if self._args.read_force_constants: self._confs["read_force_constants"] = ".true." if "write_force_constants" in arg_list: if self._args.write_force_constants: self._confs["write_force_constants"] = ".true." if "readfc_format" in arg_list: if self._args.readfc_format: self._confs["readfc_format"] = self._args.readfc_format if "writefc_format" in arg_list: if self._args.writefc_format: self._confs["writefc_format"] = self._args.writefc_format if "fc_format" in arg_list: if self._args.fc_format: self._confs["fc_format"] = self._args.fc_format if "is_hdf5" in arg_list: if self._args.is_hdf5: self._confs["hdf5"] = ".true." if "write_dynamical_matrices" in arg_list: if self._args.write_dynamical_matrices: self._confs["writedm"] = ".true." if "write_mesh" in arg_list: if self._args.write_mesh is False: self._confs["write_mesh"] = ".false." if "mesh_format" in arg_list: if self._args.mesh_format: self._confs["mesh_format"] = self._args.mesh_format if "qpoints_format" in arg_list: if self._args.qpoints_format: self._confs["qpoints_format"] = self._args.qpoints_format if "irreps_qpoint" in arg_list: if self._args.irreps_qpoint is not None: self._confs["irreps"] = " ".join(self._args.irreps_qpoint) if "save_params" in arg_list: if self._args.save_params: self._confs["save_params"] = ".true." if "show_irreps" in arg_list: if self._args.show_irreps: self._confs["show_irreps"] = ".true." if "is_little_cogroup" in arg_list: if self._args.is_little_cogroup: self._confs["little_cogroup"] = ".true." if "is_legacy_plot" in arg_list: if self._args.is_legacy_plot: self._confs["legacy_plot"] = ".true." if "is_band_connection" in arg_list: if self._args.is_band_connection: self._confs["band_connection"] = ".true." if "cutoff_radius" in arg_list: if self._args.cutoff_radius: self._confs["cutoff_radius"] = self._args.cutoff_radius if "modulation" in arg_list: if self._args.modulation: self._confs["modulation"] = " ".join(self._args.modulation) if "anime" in arg_list: if self._args.anime: self._confs["anime"] = " ".join(self._args.anime) if "is_group_velocity" in arg_list: if self._args.is_group_velocity: self._confs["group_velocity"] = ".true." if "is_moment" in arg_list: if self._args.is_moment: self._confs["moment"] = ".true." if "moment_order" in arg_list: if self._args.moment_order: self._confs["moment_order"] = self._args.moment_order if "random_displacements" in arg_list: nrand = self._args.random_displacements if nrand: self._confs["random_displacements"] = nrand if "random_seed" in arg_list: if self._args.random_seed: seed = self._args.random_seed if ( np.issubdtype(type(seed), np.integer) and seed >= 0 and seed < 2 ** 32 ): self._confs["random_seed"] = seed if "include_fc" in arg_list: if self._args.include_fc: self._confs["include_fc"] = ".true." if "include_fs" in arg_list: if self._args.include_fs: self._confs["include_fs"] = ".true." if "include_nac_params" in arg_list: if self._settings.default["include_nac_params"]: if self._args.include_nac_params is False: self._confs["include_nac_params"] = ".false." else: if self._args.include_nac_params: self._confs["include_nac_params"] = ".true." if "include_disp" in arg_list: if self._args.include_disp: self._confs["include_disp"] = ".true." if "include_all" in arg_list: if self._args.include_all: self._confs["include_all"] = ".true." if "store_dense_svecs" in arg_list: if self._args.store_dense_svecs: self._confs["store_dense_svecs"] = ".true." if "lapack_solver" in arg_list: if self._args.lapack_solver: self._confs["lapack_solver"] = ".true." # Overwrite if "is_check_symmetry" in arg_list: if self._args.is_check_symmetry: # Dummy 'dim' setting for sym-check self._confs["dim"] = "1 1 1" def _parse_conf(self): ConfParser.parse_conf(self) confs = self._confs for conf_key in confs.keys(): if conf_key == "band_format": self.set_parameter("band_format", confs["band_format"].lower()) if conf_key == "band_labels": labels = confs["band_labels"].split() self.set_parameter("band_labels", labels) if conf_key == "band_connection": if confs["band_connection"].lower() == ".true.": self.set_parameter("band_connection", True) elif confs["band_connection"].lower() == ".false.": self.set_parameter("band_connection", False) if conf_key == "legacy_plot": if confs["legacy_plot"].lower() == ".true.": self.set_parameter("legacy_plot", True) elif confs["legacy_plot"].lower() == ".false.": self.set_parameter("legacy_plot", False) if conf_key == "create_force_sets": if type(confs["create_force_sets"]) is str: fnames = confs["create_force_sets"].split() else: fnames = confs["create_force_sets"] self.set_parameter("create_force_sets", fnames) if conf_key == "create_force_sets_zero": if type(confs["create_force_sets_zero"]) is str: fnames = confs["create_force_sets_zero"].split() else: fnames = confs["create_force_sets_zero"] self.set_parameter("create_force_sets_zero", fnames) if conf_key == "create_force_constants": self.set_parameter( "create_force_constants", confs["create_force_constants"] ) if conf_key == "force_constants": self.set_parameter("force_constants", confs["force_constants"].lower()) if conf_key == "read_force_constants": if confs["read_force_constants"].lower() == ".true.": self.set_parameter("read_force_constants", True) elif confs["read_force_constants"].lower() == ".false.": self.set_parameter("read_force_constants", False) if conf_key == "write_force_constants": if confs["write_force_constants"].lower() == ".true.": self.set_parameter("write_force_constants", True) elif confs["write_force_constants"].lower() == ".false.": self.set_parameter("write_force_constants", False) if conf_key == "full_force_constants": if confs["full_force_constants"].lower() == ".true.": self.set_parameter("is_full_fc", True) elif confs["full_force_constants"].lower() == ".false.": self.set_parameter("is_full_fc", False) if conf_key == "cutoff_radius": val = float(confs["cutoff_radius"]) self.set_parameter("cutoff_radius", val) if conf_key == "writedm": if confs["writedm"].lower() == ".true.": self.set_parameter("write_dynamical_matrices", True) elif confs["writedm"].lower() == ".false.": self.set_parameter("write_dynamical_matrices", False) if conf_key == "write_mesh": if confs["write_mesh"].lower() == ".true.": self.set_parameter("write_mesh", True) elif confs["write_mesh"].lower() == ".false.": self.set_parameter("write_mesh", False) if conf_key == "hdf5": if confs["hdf5"].lower() == ".true.": self.set_parameter("hdf5", True) elif confs["hdf5"].lower() == ".false.": self.set_parameter("hdf5", False) if conf_key == "mp_shift": vals = [fracval(x) for x in confs["mp_shift"].split()] if len(vals) < 3: self.setting_error("MP_SHIFT is incorrectly set.") self.set_parameter("mp_shift", vals[:3]) if conf_key == "mesh_format": self.set_parameter("mesh_format", confs["mesh_format"].lower()) if conf_key == "qpoints_format": self.set_parameter("qpoints_format", confs["qpoints_format"].lower()) if conf_key == "time_reversal_symmetry": if confs["time_reversal_symmetry"].lower() == ".true.": self.set_parameter("is_time_reversal_symmetry", True) elif confs["time_reversal_symmetry"].lower() == ".false.": self.set_parameter("is_time_reversal_symmetry", False) if conf_key == "gamma_center": if confs["gamma_center"].lower() == ".true.": self.set_parameter("is_gamma_center", True) elif confs["gamma_center"].lower() == ".false.": self.set_parameter("is_gamma_center", False) if conf_key == "fc_spg_symmetry": if confs["fc_spg_symmetry"].lower() == ".true.": self.set_parameter("fc_spg_symmetry", True) elif confs["fc_spg_symmetry"].lower() == ".false.": self.set_parameter("fc_spg_symmetry", False) if conf_key == "readfc_format": self.set_parameter("readfc_format", confs["readfc_format"].lower()) if conf_key == "writefc_format": self.set_parameter("writefc_format", confs["writefc_format"].lower()) if conf_key == "fc_format": self.set_parameter("readfc_format", confs["fc_format"].lower()) self.set_parameter("writefc_format", confs["fc_format"].lower()) # Animation if conf_key == "anime": vals = [] data = confs["anime"].split() if len(data) < 3: self.setting_error("ANIME is incorrectly set.") else: self.set_parameter("anime", data) if conf_key == "anime_type": anime_type = confs["anime_type"].lower() if anime_type in ("arc", "v_sim", "poscar", "xyz", "jmol"): self.set_parameter("anime_type", anime_type) else: self.setting_error( "%s is not available for ANIME_TYPE tag." % confs["anime_type"] ) # Modulation if conf_key == "modulation": self._parse_conf_modulation(confs["modulation"]) # Character table if conf_key == "irreps": vals = [fracval(x) for x in confs["irreps"].split()] if len(vals) == 3 or len(vals) == 4: self.set_parameter("irreps_qpoint", vals) else: self.setting_error("IRREPS is incorrectly set.") if conf_key == "show_irreps": if confs["show_irreps"].lower() == ".true.": self.set_parameter("show_irreps", True) elif confs["show_irreps"].lower() == ".false.": self.set_parameter("show_irreps", False) if conf_key == "little_cogroup": if confs["little_cogroup"].lower() == ".true.": self.set_parameter("little_cogroup", True) elif confs["little_cogroup"].lower() == ".false.": self.set_parameter("little_cogroup", False) # DOS if conf_key == "pdos": if confs["pdos"].strip().lower() == "auto": self.set_parameter("pdos", "auto") else: vals = [] for index_set in confs["pdos"].split(","): vals.append([int(x) - 1 for x in index_set.split()]) self.set_parameter("pdos", vals) if conf_key == "xyz_projection": if confs["xyz_projection"].lower() == ".true.": self.set_parameter("xyz_projection", True) elif confs["xyz_projection"].lower() == ".false.": self.set_parameter("xyz_projection", False) if conf_key == "dos": if confs["dos"].lower() == ".true.": self.set_parameter("dos", True) elif confs["dos"].lower() == ".false.": self.set_parameter("dos", False) if conf_key == "debye_model": if confs["debye_model"].lower() == ".true.": self.set_parameter("fits_debye_model", True) elif confs["debye_model"].lower() == ".false.": self.set_parameter("fits_debye_model", False) if conf_key == "dos_range": vals = [float(x) for x in confs["dos_range"].split()] self.set_parameter("dos_range", vals) if conf_key == "fmax": self.set_parameter("fmax", float(confs["fmax"])) if conf_key == "fmin": self.set_parameter("fmin", float(confs["fmin"])) # Thermal properties if conf_key == "tprop": if confs["tprop"].lower() == ".true.": self.set_parameter("tprop", True) if confs["tprop"].lower() == ".false.": self.set_parameter("tprop", False) # Projected thermal properties if conf_key == "ptprop": if confs["ptprop"].lower() == ".true.": self.set_parameter("ptprop", True) elif confs["ptprop"].lower() == ".false.": self.set_parameter("ptprop", False) # Use imaginary frequency as real for thermal property calculation if conf_key == "pretend_real": if confs["pretend_real"].lower() == ".true.": self.set_parameter("pretend_real", True) elif confs["pretend_real"].lower() == ".false.": self.set_parameter("pretend_real", False) # Thermal displacement if conf_key == "tdisp": if confs["tdisp"].lower() == ".true.": self.set_parameter("tdisp", True) elif confs["tdisp"].lower() == ".false.": self.set_parameter("tdisp", False) # Thermal displacement matrices if conf_key == "tdispmat": if confs["tdispmat"].lower() == ".true.": self.set_parameter("tdispmat", True) elif confs["tdispmat"].lower() == ".false.": self.set_parameter("tdispmat", False) # Write thermal displacement matrices to cif file, # for which the temperature to execute is stored. if conf_key == "tdispmat_cif": self.set_parameter("tdispmat_cif", float(confs["tdispmat_cif"])) # Thermal distance if conf_key == "tdistance": atom_pairs = [] for atoms in confs["tdistance"].split(","): pair = [int(x) - 1 for x in atoms.split()] if len(pair) == 2: atom_pairs.append(pair) else: self.setting_error("TDISTANCE is incorrectly specified.") if len(atom_pairs) > 0: self.set_parameter("tdistance", atom_pairs) # Projection direction used for thermal displacements and PDOS if conf_key == "projection_direction": vals = [float(x) for x in confs["projection_direction"].split()] if len(vals) < 3: self.setting_error( "PROJECTION_DIRECTION (--pd) is incorrectly specified." ) else: self.set_parameter("projection_direction", vals) # Group velocity if conf_key == "group_velocity": if confs["group_velocity"].lower() == ".true.": self.set_parameter("is_group_velocity", True) elif confs["group_velocity"].lower() == ".false.": self.set_parameter("is_group_velocity", False) # Moment of phonon states distribution if conf_key == "moment": if confs["moment"].lower() == ".true.": self.set_parameter("moment", True) elif confs["moment"].lower() == ".false.": self.set_parameter("moment", False) if conf_key == "moment_order": self.set_parameter("moment_order", int(confs["moment_order"])) # Number of supercells with random displacements if conf_key == "random_displacements": self.set_parameter( "random_displacements", int(confs["random_displacements"]) ) if conf_key == "random_seed": self.set_parameter("random_seed", int(confs["random_seed"])) # Use Lapack solver via Lapacke if conf_key == "lapack_solver": if confs["lapack_solver"].lower() == ".true.": self.set_parameter("lapack_solver", True) elif confs["lapack_solver"].lower() == ".false.": self.set_parameter("lapack_solver", False) # Select yaml summary contents if conf_key == "save_params": if confs["save_params"].lower() == ".true.": self.set_parameter("save_params", True) elif confs["save_params"].lower() == ".false.": self.set_parameter("save_params", False) if conf_key == "include_fc": if confs["include_fc"].lower() == ".true.": self.set_parameter("include_fc", True) elif confs["include_fc"].lower() == ".false.": self.set_parameter("include_fc", False) if conf_key == "include_fs": if confs["include_fs"].lower() == ".true.": self.set_parameter("include_fs", True) elif confs["include_fs"].lower() == ".false.": self.set_parameter("include_fs", False) if conf_key in ("include_born", "include_nac_params"): if confs[conf_key].lower() == ".true.": self.set_parameter("include_nac_params", True) elif confs[conf_key].lower() == ".false.": self.set_parameter("include_nac_params", False) if conf_key == "include_disp": if confs["include_disp"].lower() == ".true.": self.set_parameter("include_disp", True) elif confs["include_disp"].lower() == ".false.": self.set_parameter("include_disp", False) if conf_key == "include_all": if confs["include_all"].lower() == ".true.": self.set_parameter("include_all", True) elif confs["include_all"].lower() == ".false.": self.set_parameter("include_all", False) # Pair shortest vectors in supercell are stored in dense format. if conf_key == "store_dense_svecs": if confs["store_dense_svecs"].lower() == ".true.": self.set_parameter("store_dense_svecs", True) def _parse_conf_modulation(self, conf_modulation): modulation = {} modulation["dimension"] = [1, 1, 1] modulation["order"] = None mod_list = conf_modulation.split(",") header = mod_list[0].split() if len(header) > 2 and len(mod_list) > 1: if len(header) > 8: dimension = [int(x) for x in header[:9]] modulation["dimension"] = dimension if len(header) > 11: delta_q = [float(x) for x in header[9:12]] modulation["delta_q"] = delta_q if len(header) == 13: modulation["order"] = int(header[12]) else: dimension = [int(x) for x in header[:3]] modulation["dimension"] = dimension if len(header) > 3: delta_q = [float(x) for x in header[3:6]] modulation["delta_q"] = delta_q if len(header) == 7: modulation["order"] = int(header[6]) vals = [] for phonon_mode in mod_list[1:]: mode_conf = [x for x in phonon_mode.split()] if len(mode_conf) < 4 or len(mode_conf) > 6: self.setting_error("MODULATION tag is wrongly set.") break else: q = [fracval(x) for x in mode_conf[:3]] if len(mode_conf) == 4: vals.append([q, int(mode_conf[3]) - 1, 1.0, 0]) elif len(mode_conf) == 5: vals.append([q, int(mode_conf[3]) - 1, float(mode_conf[4]), 0]) else: vals.append( [ q, int(mode_conf[3]) - 1, float(mode_conf[4]), float(mode_conf[5]), ] ) modulation["modulations"] = vals self.set_parameter("modulation", modulation) else: self.setting_error("MODULATION tag is wrongly set.") def _set_settings(self): self.set_settings() params = self._parameters # Create FORCE_SETS if "create_force_sets" in params: self._settings.set_create_force_sets(params["create_force_sets"]) if "create_force_sets_zero" in params: self._settings.set_create_force_sets_zero(params["create_force_sets_zero"]) if "create_force_constants" in params: self._settings.set_create_force_constants(params["create_force_constants"]) # Is force constants written or read? if "force_constants" in params: if params["force_constants"] == "write": self._settings.set_write_force_constants(True) elif params["force_constants"] == "read": self._settings.set_read_force_constants(True) if "read_force_constants" in params: self._settings.set_read_force_constants(params["read_force_constants"]) if "write_force_constants" in params: self._settings.set_write_force_constants(params["write_force_constants"]) if "is_full_fc" in params: self._settings.set_is_full_fc(params["is_full_fc"]) # Enforce space group symmetyr to force constants? if "fc_spg_symmetry" in params: self._settings.set_fc_spg_symmetry(params["fc_spg_symmetry"]) if "readfc_format" in params: self._settings.set_readfc_format(params["readfc_format"]) if "writefc_format" in params: self._settings.set_writefc_format(params["writefc_format"]) # Use hdf5? if "hdf5" in params: self._settings.set_is_hdf5(params["hdf5"]) # Cutoff radius of force constants if "cutoff_radius" in params: self._settings.set_cutoff_radius(params["cutoff_radius"]) # Mesh if "mesh_numbers" in params: self._settings.set_run_mode("mesh") self._settings.set_mesh_numbers(params["mesh_numbers"]) if "mp_shift" in params: self._settings.set_mesh_shift(params["mp_shift"]) if "is_time_reversal_symmetry" in params: self._settings.set_is_time_reversal_symmetry( params["is_time_reversal_symmetry"] ) if "is_mesh_symmetry" in params: self._settings.set_is_mesh_symmetry(params["is_mesh_symmetry"]) if "is_gamma_center" in params: self._settings.set_is_gamma_center(params["is_gamma_center"]) if "mesh_format" in params: self._settings.set_mesh_format(params["mesh_format"]) # band mode if "band_paths" in params: self._settings.set_run_mode("band") if "band_format" in params: self._settings.set_band_format(params["band_format"]) if "band_labels" in params: self._settings.set_band_labels(params["band_labels"]) if "band_connection" in params: self._settings.set_is_band_connection(params["band_connection"]) if "legacy_plot" in params: self._settings.set_is_legacy_plot(params["legacy_plot"]) # Q-points mode if "qpoints" in params or "read_qpoints" in params: self._settings.set_run_mode("qpoints") if self._settings.run_mode == "qpoints": if "qpoints_format" in params: self._settings.set_qpoints_format(params["qpoints_format"]) # Whether write out dynamical matrices or not if "write_dynamical_matrices" in params: self._settings.set_write_dynamical_matrices( params["write_dynamical_matrices"] ) # Whether write out mesh.yaml or mesh.hdf5 if "write_mesh" in params: self._settings.set_write_mesh(params["write_mesh"]) # Anime mode if "anime_type" in params: self._settings.set_anime_type(params["anime_type"]) if "anime" in params: self._settings.set_run_mode("anime") anime_type = self._settings.anime_type if anime_type == "v_sim": qpoints = [fracval(x) for x in params["anime"][0:3]] self._settings.set_anime_qpoint(qpoints) if len(params["anime"]) > 3: self._settings.set_anime_amplitude(float(params["anime"][3])) else: self._settings.set_anime_band_index(int(params["anime"][0])) self._settings.set_anime_amplitude(float(params["anime"][1])) self._settings.set_anime_division(int(params["anime"][2])) if len(params["anime"]) == 6: self._settings.set_anime_shift( [fracval(x) for x in params["anime"][3:6]] ) # Modulation mode if "modulation" in params: self._settings.set_run_mode("modulation") self._settings.set_modulation(params["modulation"]) # Character table mode if "irreps_qpoint" in params: self._settings.set_run_mode("irreps") self._settings.set_irreps_q_point(params["irreps_qpoint"][:3]) if len(params["irreps_qpoint"]) == 4: self._settings.set_irreps_tolerance(params["irreps_qpoint"][3]) if "show_irreps" in params: self._settings.set_show_irreps(params["show_irreps"]) if "little_cogroup" in params: self._settings.set_is_little_cogroup(params["little_cogroup"]) # DOS if "dos_range" in params: fmin = params["dos_range"][0] fmax = params["dos_range"][1] fpitch = params["dos_range"][2] self._settings.set_min_frequency(fmin) self._settings.set_max_frequency(fmax) self._settings.set_frequency_pitch(fpitch) if "dos" in params: self._settings.set_is_dos_mode(params["dos"]) if "fits_debye_model" in params: self._settings.set_fits_Debye_model(params["fits_debye_model"]) if "fmax" in params: self._settings.set_max_frequency(params["fmax"]) if "fmin" in params: self._settings.set_min_frequency(params["fmin"]) # Project PDOS x, y, z directions in Cartesian coordinates if "xyz_projection" in params: self._settings.set_xyz_projection(params["xyz_projection"]) if "pdos" not in params and self._settings.pdos_indices is None: self.set_parameter("pdos", []) if "pdos" in params: self._settings.set_pdos_indices(params["pdos"]) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) if "projection_direction" in params and not self._settings.xyz_projection: self._settings.set_projection_direction(params["projection_direction"]) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) # Thermal properties if "tprop" in params: self._settings.set_is_thermal_properties(params["tprop"]) # Exclusive conditions self._settings.set_is_thermal_displacements(False) self._settings.set_is_thermal_displacement_matrices(False) self._settings.set_is_thermal_distances(False) # Projected thermal properties if "ptprop" in params and params["ptprop"]: self._settings.set_is_thermal_properties(True) self._settings.set_is_projected_thermal_properties(True) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) # Exclusive conditions self._settings.set_is_thermal_displacements(False) self._settings.set_is_thermal_displacement_matrices(False) self._settings.set_is_thermal_distances(False) # Use imaginary frequency as real for thermal property calculation if "pretend_real" in params: self._settings.set_pretend_real(params["pretend_real"]) # Thermal displacements if "tdisp" in params and params["tdisp"]: self._settings.set_is_thermal_displacements(True) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) # Exclusive conditions self._settings.set_is_thermal_properties(False) self._settings.set_is_thermal_displacement_matrices(False) self._settings.set_is_thermal_distances(True) # Thermal displacement matrices if "tdispmat" in params and params["tdispmat"] or "tdispmat_cif" in params: self._settings.set_is_thermal_displacement_matrices(True) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) # Exclusive conditions self._settings.set_is_thermal_properties(False) self._settings.set_is_thermal_displacements(False) self._settings.set_is_thermal_distances(False) # Temperature used to calculate thermal displacement matrix # to write aniso_U to cif if "tdispmat_cif" in params: self._settings.set_thermal_displacement_matrix_temperature( params["tdispmat_cif"] ) # Thermal distances if "tdistance" in params: self._settings.set_is_thermal_distances(True) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) self._settings.set_thermal_atom_pairs(params["tdistance"]) # Exclusive conditions self._settings.set_is_thermal_properties(False) self._settings.set_is_thermal_displacements(False) self._settings.set_is_thermal_displacement_matrices(False) # Group velocity if "is_group_velocity" in params: self._settings.set_is_group_velocity(params["is_group_velocity"]) # Moment mode if "moment" in params: self._settings.set_is_moment(params["moment"]) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) if self._settings.is_moment: if "moment_order" in params: self._settings.set_moment_order(params["moment_order"]) # Number of supercells with random displacements if "random_displacements" in params: self._settings.set_random_displacements(params["random_displacements"]) if "random_seed" in params: self._settings.set_random_seed(params["random_seed"]) # Use Lapack solver via Lapacke if "lapack_solver" in params: self._settings.set_lapack_solver(params["lapack_solver"]) # Select yaml summary contents if "save_params" in params: self._settings.set_save_params(params["save_params"]) if "include_fc" in params: self._settings.set_include_force_constants(params["include_fc"]) if "include_fs" in params: self._settings.set_include_force_sets(params["include_fs"]) if "include_nac_params" in params: self._settings.set_include_nac_params(params["include_nac_params"]) if "include_disp" in params: self._settings.set_include_displacements(params["include_disp"]) if "include_all" in params: self._settings.set_include_force_constants(True) self._settings.set_include_force_sets(True) self._settings.set_include_nac_params(True) self._settings.set_include_displacements(True) # Pair shortest vectors in supercell are stored in dense format. if "store_dense_svecs" in params: self._settings.set_store_dense_svecs(params["store_dense_svecs"]) # *********************************************************** # This has to come last in this method to overwrite run_mode. # *********************************************************** if "pdos" in params and params["pdos"] == "auto": if "band_paths" in params: self._settings.set_run_mode("band_mesh") else: self._settings.set_run_mode("mesh") if "mesh_numbers" in params and "band_paths" in params: self._settings.set_run_mode("band_mesh") phonopy-2.13.1/phonopy/cui/show_symmetry.py000066400000000000000000000133621420207747400210650ustar00rootroot00000000000000"""Show symmetry information invoked by --symmetry command option.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np import spglib from spglib import get_pointgroup from phonopy import Phonopy from phonopy.interface.calculator import ( get_default_cell_filename, write_crystal_structure, ) from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import get_primitive, guess_primitive_matrix from phonopy.structure.symmetry import Symmetry def check_symmetry(phonon: Phonopy, optional_structure_info): """Show symmetry information and write refined crystals to files.""" # Assumed that primitive cell is the cell that user is interested in. print( _get_symmetry_yaml(phonon.primitive, phonon.primitive_symmetry, phonon.version) ) if phonon.unitcell.magnetic_moments is None: base_fname = get_default_cell_filename(phonon.calculator) symprec = phonon.primitive_symmetry.get_symmetry_tolerance() (bravais_lattice, bravais_pos, bravais_numbers) = spglib.refine_cell( phonon.primitive, symprec ) bravais = PhonopyAtoms( numbers=bravais_numbers, scaled_positions=bravais_pos, cell=bravais_lattice ) filename = "B" + base_fname print("# Symmetrized conventional unit cell is written into %s." % filename) trans_mat = guess_primitive_matrix(bravais, symprec=symprec) primitive = get_primitive(bravais, trans_mat, symprec=symprec) write_crystal_structure( filename, bravais, interface_mode=phonon.calculator, optional_structure_info=optional_structure_info, ) filename = "P" + base_fname print("# Symmetrized primitive is written into %s." % filename) write_crystal_structure( filename, primitive, interface_mode=phonon.calculator, optional_structure_info=optional_structure_info, ) def _get_symmetry_yaml(cell: PhonopyAtoms, symmetry: Symmetry, phonopy_version=None): rotations = symmetry.symmetry_operations["rotations"] translations = symmetry.symmetry_operations["translations"] atom_sets = symmetry.get_map_atoms() independent_atoms = symmetry.get_independent_atoms() wyckoffs = symmetry.get_Wyckoff_letters() lines = [] if phonopy_version is not None: lines.append("phonopy_version: '%s'" % phonopy_version) if cell.magnetic_moments is None: spg_symbol, spg_number = symmetry.get_international_table().split() spg_number = int(spg_number.replace("(", "").replace(")", "")) lines.append("space_group_type: '%s'" % spg_symbol) lines.append("space_group_number: %d" % spg_number) lines.append("point_group_type: '%s'" % symmetry.get_pointgroup()) lines.append("space_group_operations:") for i, (r, t) in enumerate(zip(rotations, translations)): lines.append("- rotation: # %d" % (i + 1)) for vec in r: lines.append(" - [%2d, %2d ,%2d]" % tuple(vec)) line = " translation: [" for j, x in enumerate(t): if abs(x - np.rint(x)) < 1e-5: line += " 0.00000" else: line += "%8.5f" % x if j < 2: line += ", " else: line += " ]" lines.append(line) lines.append("atom_mapping:") for i, atom_num in enumerate(atom_sets): lines.append(" %d: %d" % (i + 1, atom_num + 1)) lines.append("site_symmetries:") for i in independent_atoms: sitesym = symmetry.get_site_symmetry(i) lines.append("- atom: %d" % (i + 1)) if cell.magnetic_moments is None: lines.append(" Wyckoff: '%s'" % wyckoffs[i]) site_pointgroup = get_pointgroup(sitesym) lines.append(" site_point_group: '%s'" % site_pointgroup[0].strip()) lines.append(" orientation:") for v in site_pointgroup[2]: lines.append(" - [%2d, %2d, %2d]" % tuple(v)) lines.append(" rotations:") for j, r in enumerate(sitesym): lines.append(" - # %d" % (j + 1)) for vec in r: lines.append(" - [%2d, %2d, %2d]" % tuple(vec)) return "\n".join(lines) phonopy-2.13.1/phonopy/file_IO.py000066400000000000000000000667661420207747400167020ustar00rootroot00000000000000"""File I/O related routines.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys from io import StringIO import numpy as np import yaml try: from yaml import CLoader as Loader except ImportError: from yaml import Loader from phonopy.cui.settings import fracval from phonopy.harmonic.force_constants import similarity_transformation from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.dataset import get_displacements_and_forces from phonopy.structure.symmetry import Symmetry, elaborate_borns_and_epsilon # # FORCE_SETS # def write_FORCE_SETS(dataset, filename="FORCE_SETS"): """Write FORCE_SETS from dataset. See more detail in ``get_FORCE_SETS_lines``. """ lines = get_FORCE_SETS_lines(dataset) with open(filename, "w") as w: w.write("\n".join(lines)) w.write("\n") def get_FORCE_SETS_lines(dataset, forces=None): """Generate FORCE_SETS string. See the format of dataset in the docstring of Phonopy.dataset. Optionally, sets of forces of supercells can be given. In this case, these forces are unnecessary to be stored in the dataset. """ if "first_atoms" in dataset: return _get_FORCE_SETS_lines_type1(dataset, forces=forces) elif "displacements" in dataset: if forces is not None: dataset["forces"] = forces return _get_FORCE_SETS_lines_type2(dataset) def _get_FORCE_SETS_lines_type1(dataset, forces=None): num_atom = dataset["natom"] displacements = dataset["first_atoms"] if forces is None: _forces = [x["forces"] for x in dataset["first_atoms"]] else: _forces = forces lines = [] lines.append("%-5d" % num_atom) lines.append("%-5d" % len(displacements)) for count, disp in enumerate(displacements): lines.append("") lines.append("%-5d" % (disp["number"] + 1)) lines.append("%20.16f %20.16f %20.16f" % tuple(disp["displacement"])) for f in _forces[count]: lines.append("%15.10f %15.10f %15.10f" % tuple(f)) return lines def _get_FORCE_SETS_lines_type2(dataset): lines = [] for displacements, forces in zip(dataset["displacements"], dataset["forces"]): for d, f in zip(displacements, forces): lines.append(("%15.8f" * 6) % (tuple(d) + tuple(f))) return lines def parse_FORCE_SETS(natom=None, filename="FORCE_SETS", to_type2=False): """Parse FORCE_SETS from file. to_type2 : bool dataset of type2 is returned when True. Returns ------- dataset : dict Displacement dataset. See Phonopy.dataset. """ with open(filename, "r") as f: return _get_dataset( f, natom=natom, to_type2=to_type2, ) def parse_FORCE_SETS_from_strings(strings, natom=None, to_type2=False): """Parse FORCE_SETS from strings.""" return _get_dataset(StringIO(strings), natom=natom, to_type2=to_type2) def _get_dataset(f, natom=None, to_type2=False): first_line_ary = _get_line_ignore_blank(f).split() f.seek(0) if len(first_line_ary) == 1: if natom is None or int(first_line_ary[0]) == natom: dataset = _get_dataset_type1(f) else: msg = "Number of forces is not consistent with supercell setting." raise RuntimeError(msg) if to_type2: disps, forces = get_displacements_and_forces(dataset) return {"displacements": disps, "forces": forces} else: return dataset elif len(first_line_ary) == 6: return get_dataset_type2(f, natom) def _get_dataset_type1(f): set_of_forces = [] num_atom = int(_get_line_ignore_blank(f)) num_displacements = int(_get_line_ignore_blank(f)) for i in range(num_displacements): line = _get_line_ignore_blank(f) atom_number = int(line) line = _get_line_ignore_blank(f).split() displacement = np.array([float(x) for x in line]) forces_tmp = [] for j in range(num_atom): line = _get_line_ignore_blank(f).split() forces_tmp.append(np.array([float(x) for x in line])) forces_tmp = np.array(forces_tmp, dtype="double") forces = { "number": atom_number - 1, "displacement": displacement, "forces": forces_tmp, } set_of_forces.append(forces) dataset = {"natom": num_atom, "first_atoms": set_of_forces} return dataset def get_dataset_type2(f, natom): """Parse type2 FORCE_SETS text and return dataset.""" data = np.loadtxt(f, dtype="double") if data.shape[1] != 6 or (natom and data.shape[0] % natom != 0): msg = "Data shape of forces and displacements is incorrect." raise RuntimeError(msg) if natom: data = data.reshape(-1, natom, 6) displacements = data[:, :, :3] forces = data[:, :, 3:] else: displacements = data[:, :3] forces = data[:, 3:] dataset = { "displacements": np.array(displacements, dtype="double", order="C"), "forces": np.array(forces, dtype="double", order="C"), } return dataset def _get_line_ignore_blank(f): line = f.readline().strip() if line == "": line = _get_line_ignore_blank(f) return line def collect_forces(f, num_atom, hook, force_pos, word=None): """General function to collect forces from lines of a text file. Parameters ---------- f : Text file pointer such as that returned by ``open(filename)``. num_atom : int Number of atoms in cell. Quit parsing when number of forces reaches this number. hook : str When this word is found at a line, parsing will start from the next line. force_pos : list Positions of force values in `line.split()`. word : str, optional Lines containing this word is only parsed. Default is None. Example ------- The following is the abinit output. ... cartesian forces (hartree/bohr) at end: 1 -0.00093686935947 -0.00000000000000 -0.00000000000000 2 0.00015427277409 -0.00000000000000 -0.00000000000000 3 -0.00000200377550 -0.00000000000000 -0.00000000000000 4 0.00000619017547 -0.00000000000000 -0.00000000000000 ... hook = "cartesian forces (eV/Angstrom)" force_pos = [1, 2, 3] """ for line in f: if hook in line: break forces = [] for line in f: if line.strip() == "": continue if word is not None: if word not in line: continue elems = line.split() if len(elems) > force_pos[2]: try: forces.append([float(elems[i]) for i in force_pos]) except ValueError: forces = [] break else: return False if len(forces) == num_atom: break return forces def iter_collect_forces(filename, num_atom, hook, force_pos, word=None, max_iter=1000): """Repeat ``collect_forces`` to get the last set of forces in the file. Details of parameters are explained in ``collect_forces``. """ with open(filename) as f: forces = [] prev_forces = [] for i in range(max_iter): forces = collect_forces(f, num_atom, hook, force_pos, word=word) if not forces: forces = prev_forces[:] break else: prev_forces = forces[:] if i == max_iter - 1: sys.stderr.write("Reached to max number of iterations (%d).\n" % max_iter) return forces # # FORCE_CONSTANTS, force_constants.hdf5 # def write_FORCE_CONSTANTS(force_constants, filename="FORCE_CONSTANTS", p2s_map=None): """Write force constants in text file format. Parameters ---------- force_constants: ndarray Force constants shape=(n_satom,n_satom,3,3) or (n_patom,n_satom,3,3) dtype=double filename: str Filename to be saved p2s_map: ndarray Primitive atom indices in supercell index system dtype=intc """ lines = get_FORCE_CONSTANTS_lines(force_constants, p2s_map=p2s_map) with open(filename, "w") as w: w.write("\n".join(lines)) def get_FORCE_CONSTANTS_lines(force_constants, p2s_map=None): """Return text in FORCE_CONSTANTS format. See also ``write_FORCE_CONSTANTS``. """ if p2s_map is not None and len(p2s_map) == force_constants.shape[0]: indices = p2s_map else: indices = np.arange(force_constants.shape[0], dtype="intc") lines = [] fc_shape = force_constants.shape lines.append("%4d %4d" % fc_shape[:2]) for i, s_i in enumerate(indices): for j in range(fc_shape[1]): lines.append("%d %d" % (s_i + 1, j + 1)) for vec in force_constants[i][j]: lines.append(("%22.15f" * 3) % tuple(vec)) return lines def write_force_constants_to_hdf5( force_constants, filename="force_constants.hdf5", p2s_map=None, physical_unit=None, compression=None, ): """Write force constants in hdf5 format. Parameters ---------- force_constants: ndarray Force constants shape=(n_satom,n_satom,3,3) or (n_patom,n_satom,3,3) dtype=double filename: str Filename to be saved p2s_map: ndarray Primitive atom indices in supercell index system shape=(n_patom,) dtype=intc physical_unit : str, optional Physical unit used for force contants. Default is None. compression : str or int, optional h5py's lossless compression filters (e.g., "gzip", "lzf"). See the detail at docstring of h5py.Group.create_dataset. Default is None. """ try: import h5py except ImportError: raise ModuleNotFoundError("You need to install python-h5py.") with h5py.File(filename, "w") as w: w.create_dataset( "force_constants", data=force_constants, compression=compression ) if p2s_map is not None: w.create_dataset("p2s_map", data=p2s_map) if physical_unit is not None: dset = w.create_dataset( "physical_unit", (1,), dtype="S%d" % len(physical_unit) ) dset[0] = np.string_(physical_unit) def parse_FORCE_CONSTANTS(filename="FORCE_CONSTANTS", p2s_map=None): """Parse FORCE_CONSTANTS. Parameters ---------- filename : str, optional Filename. p2s_map : ndarray, optional Primitive.p2s_map. Supplied, this is used to check file format consistency. """ with open(filename) as fcfile: idx1 = [] line = fcfile.readline() idx = [int(x) for x in line.split()] if len(idx) == 1: idx = [idx[0], idx[0]] force_constants = np.zeros((idx[0], idx[1], 3, 3), dtype="double") for i in range(idx[0]): for j in range(idx[1]): s_i = int(fcfile.readline().split()[0]) - 1 if s_i not in idx1: idx1.append(s_i) tensor = [] for k in range(3): tensor.append([float(x) for x in fcfile.readline().split()]) force_constants[i, j] = tensor check_force_constants_indices(idx, idx1, p2s_map, filename) return force_constants def read_force_constants_hdf5( filename="force_constants.hdf5", p2s_map=None, return_physical_unit=False ): """Parse force_constants.hdf5. Parameters ---------- filename : str, optional Filename. p2s_map : ndarray, optional Primitive.p2s_map. Supplied, this is used to check file format consistency. return_physical_unit : bool, optional When True and physical_unit is in file, physical unit is returned. Default is False. """ try: import h5py except ImportError: raise ModuleNotFoundError("You need to install python-h5py.") with h5py.File(filename, "r") as f: if "fc2" in f: key = "fc2" elif "force_constants" in f: key = "force_constants" else: raise RuntimeError("%s doesn't contain necessary information" % filename) fc = f[key][:] if "p2s_map" in f: p2s_map_in_file = f["p2s_map"][:] check_force_constants_indices( fc.shape[:2], p2s_map_in_file, p2s_map, filename ) if return_physical_unit: if "physical_unit" in f: physical_unit = f["physical_unit"][0].decode("utf-8") else: physical_unit = None return fc, physical_unit else: return fc def check_force_constants_indices(shape, indices, p2s_map, filename): """Check consistency of force constants data type.""" if shape[0] != shape[1] and p2s_map is not None: if len(p2s_map) != len(indices) or (p2s_map != indices).any(): text = ( "%s file is inconsistent with the calculation setting. " "PRIMITIVE_AXIS may not be set correctly." ) % filename raise RuntimeError(text) def parse_disp_yaml(filename="disp.yaml", return_cell=False): """Read disp.yaml or phonopy_disp.yaml. This method was originally made for parsing disp.yaml. Later this started to work for phonopy_disp.yaml, too. But now this method is not allowed to read phonopy_disp.yaml because of existance of PhonopyYaml class. """ with open(filename) as f: new_dataset = {} dataset = yaml.load(f, Loader=Loader) if "phonopy" in dataset and "calculator" in dataset["phonopy"]: new_dataset["calculator"] = dataset["phonopy"]["calculator"] if "natom" in dataset: natom = dataset["natom"] elif "supercell" and "points" in dataset["supercell"]: natom = len(dataset["supercell"]["points"]) else: raise RuntimeError("%s doesn't contain necessary information.") new_dataset["natom"] = natom new_first_atoms = [] try: displacements = dataset["displacements"] except KeyError: raise if type(displacements[0]) is dict: for first_atoms in displacements: first_atoms["atom"] -= 1 atom1 = first_atoms["atom"] disp1 = first_atoms["displacement"] new_first_atoms.append({"number": atom1, "displacement": disp1}) new_dataset["first_atoms"] = new_first_atoms if return_cell: cell = get_cell_from_disp_yaml(dataset) return new_dataset, cell else: return new_dataset def write_disp_yaml_from_dataset(dataset, supercell, filename="disp.yaml"): """Write disp.yaml from dataset. This function is obsolete, because disp.yaml is obsolete. """ displacements = [ (d["number"],) + tuple(d["displacement"]) for d in dataset["first_atoms"] ] write_disp_yaml(displacements, supercell, filename=filename) def write_disp_yaml(displacements, supercell, filename="disp.yaml"): """Write disp.yaml from displacements. This function is obsolete, because disp.yaml is obsolete. """ lines = [] lines.append("natom: %4d" % supercell.get_number_of_atoms()) lines += _get_disp_yaml_lines(displacements, supercell) lines.append(str(supercell)) with open(filename, "w") as w: w.write("\n".join(lines)) def _get_disp_yaml_lines(displacements, supercell): lines = [] lines.append("displacements:") for i, disp in enumerate(displacements): lines.append("- atom: %4d" % (disp[0] + 1)) lines.append(" displacement:") lines.append(" [ %20.16f,%20.16f,%20.16f ]" % tuple(disp[1:4])) return lines # # DISP (old phonopy displacement format) # def parse_DISP(filename="DISP"): """Parse DISP file. This function is obsolete, because DISP is obsolete. """ with open(filename) as disp: displacements = [] for line in disp: if line.strip() != "": a = line.split() displacements.append( [int(a[0]) - 1, float(a[1]), float(a[2]), float(a[3])] ) return displacements # # Parse supercell in disp.yaml # def get_cell_from_disp_yaml(dataset): """Read cell from disp.yaml like file.""" if "lattice" in dataset: lattice = dataset["lattice"] if "points" in dataset: data_key = "points" pos_key = "coordinates" elif "atoms" in dataset: data_key = "atoms" pos_key = "position" else: data_key = None pos_key = None try: positions = [x[pos_key] for x in dataset[data_key]] except KeyError: msg = ( '"disp.yaml" format is too old. ' 'Please re-create it as "phonopy_disp.yaml" to contain ' "supercell crystal structure information." ) raise RuntimeError(msg) symbols = [x["symbol"] for x in dataset[data_key]] cell = PhonopyAtoms( cell=lattice, scaled_positions=positions, symbols=symbols, pbc=True ) return cell else: return get_cell_from_disp_yaml(dataset["supercell"]) # # QPOINTS # def parse_QPOINTS(filename="QPOINTS"): """Read QPOINTS file.""" with open(filename, "r") as f: num_qpoints = int(f.readline().strip()) qpoints = [] for i in range(num_qpoints): qpoints.append([fracval(x) for x in f.readline().strip().split()]) return np.array(qpoints) # # BORN # def write_BORN(primitive, borns, epsilon, filename="BORN"): """Write BORN from NAC paramters.""" lines = get_BORN_lines(primitive, borns, epsilon) with open(filename, "w") as w: w.write("\n".join(lines)) def get_BORN_lines( unitcell, borns, epsilon, factor=None, primitive_matrix=None, supercell_matrix=None, symprec=1e-5, ): """Generate text of BORN file.""" borns, epsilon, atom_indices = elaborate_borns_and_epsilon( unitcell, borns, epsilon, symmetrize_tensors=True, primitive_matrix=primitive_matrix, supercell_matrix=supercell_matrix, symprec=symprec, ) text = "# epsilon and Z* of atoms " text += " ".join(["%d" % n for n in atom_indices + 1]) lines = [ text, ] lines.append(("%13.8f " * 9) % tuple(epsilon.flatten())) for z in borns: lines.append(("%13.8f " * 9) % tuple(z.flatten())) return lines def parse_BORN(primitive, symprec=1e-5, is_symmetry=True, filename="BORN"): """Parse BORN file. Parameters ---------- primitive : Primitive Primitive cell. symprec : float, optional Symmetry tolerance. Default is 1e-5. is_symmetry : bool, optional When True, parse values are symmetrized. Default is True. filename : str, optional Filename. """ with open(filename, "r") as f: return _parse_BORN_from_file_object(f, primitive, symprec, is_symmetry) def parse_BORN_from_strings(strings, primitive, symprec=1e-5, is_symmetry=True): """Parse BORN file text. See `parse_BORN` for parameters. """ f = StringIO(strings) return _parse_BORN_from_file_object(f, primitive, symprec, is_symmetry) def _parse_BORN_from_file_object(f, primitive, symprec, is_symmetry): symmetry = Symmetry(primitive, symprec=symprec, is_symmetry=is_symmetry) return get_born_parameters(f, primitive, symmetry) def get_born_parameters(f, primitive, prim_symmetry): """Parse BORN file text. Parameters ---------- f : File pointer of BORN file. primitive : Primitive Primitive cell. prim_symmetry : Symmetry Symmetry of primitive cell. """ line_arr = f.readline().split() if len(line_arr) < 1: print("BORN file format of line 1 is incorrect") return None factor = None G_cutoff = None Lambda = None if len(line_arr) > 0: try: factor = float(line_arr[0]) except (ValueError, TypeError): factor = None if len(line_arr) > 1: try: G_cutoff = float(line_arr[1]) except (ValueError, TypeError): G_cutoff = None if len(line_arr) > 2: try: Lambda = float(line_arr[2]) except (ValueError, TypeError): Lambda = None # Read dielectric constant line = f.readline().split() if not len(line) == 9: print("BORN file format of line 2 is incorrect") return None dielectric = np.reshape([float(x) for x in line], (3, 3)) # Read Born effective charge independent_atoms = prim_symmetry.get_independent_atoms() borns = np.zeros((primitive.get_number_of_atoms(), 3, 3), dtype="double", order="C") for i in independent_atoms: line = f.readline().split() if len(line) == 0: print("Number of lines for Born effect charge is not enough.") return None if not len(line) == 9: print("BORN file format of line %d is incorrect" % (i + 3)) return None borns[i] = np.reshape([float(x) for x in line], (3, 3)) # Check that the number of atoms in the BORN file was correct line = f.readline().split() if len(line) > 0: print( "Too many atoms in the BORN file (it should only contain " "symmetry-independent atoms)" ) return None _expand_borns(borns, primitive, prim_symmetry) non_anal = {"born": borns, "factor": factor, "dielectric": dielectric} if G_cutoff is not None: non_anal["G_cutoff"] = G_cutoff if Lambda is not None: non_anal["Lambda"] = Lambda return non_anal def _expand_borns(borns, primitive: PhonopyAtoms, prim_symmetry: Symmetry): # Expand Born effective charges to all atoms in the primitive cell rotations = prim_symmetry.symmetry_operations["rotations"] map_operations = prim_symmetry.get_map_operations() map_atoms = prim_symmetry.get_map_atoms() for i in range(len(primitive)): # R_cart = L R L^-1 rot_cartesian = similarity_transformation( primitive.cell.T, rotations[map_operations[i]] ) # R_cart^T B R_cart^-T (inverse rotation is required to transform) borns[i] = similarity_transformation(rot_cartesian.T, borns[map_atoms[i]]) # # phonopy.yaml # def is_file_phonopy_yaml(filename, keyword="phonopy"): """Check whether the file is phonopy.yaml like file or not. Parameters ---------- filename : str Filename. keyword : str When this keyword is found in dict keys returned by yaml loader, this function return True. Example ------- The initial part of phonopy_disp.yaml is like below. phonopy: version: 2.7.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "POSCAR-unitcell" create_displacements: ".true." primitive_axes: "auto" dim: "2 2 2" ... """ with open(filename, "r") as f: try: data = yaml.load(f, Loader=Loader) if data is None: return False if keyword in data: return True else: return False except yaml.YAMLError: return False # # e-v.dat, thermal_properties.yaml # def read_thermal_properties_yaml(filenames): """Read thermal_properties.yaml.""" thermal_properties = [] num_modes = [] num_integrated_modes = [] for filename in filenames: with open(filename) as f: tp_yaml = yaml.load(f, Loader=Loader) thermal_properties.append(tp_yaml["thermal_properties"]) if "num_modes" in tp_yaml and "num_integrated_modes" in tp_yaml: num_modes.append(tp_yaml["num_modes"]) num_integrated_modes.append(tp_yaml["num_integrated_modes"]) temperatures = [v["temperature"] for v in thermal_properties[0]] temp = [] cv = [] entropy = [] fe_phonon = [] for i, tp in enumerate(thermal_properties): temp.append([v["temperature"] for v in tp]) if not np.allclose(temperatures, temp): msg = [ "", ] msg.append("Check your input files") msg.append("Disagreement of temperature range or step") for t, fname in zip(temp, filenames): msg.append( "%s: Range [ %d, %d ], Step %f" % (fname, int(t[0]), int(t[-1]), t[1] - t[0]) ) msg.append("") msg.append("Stop phonopy-qha") raise RuntimeError(msg) cv.append([v["heat_capacity"] for v in tp]) entropy.append([v["entropy"] for v in tp]) fe_phonon.append([v["free_energy"] for v in tp]) # shape=(temperatures, volumes) cv = np.array(cv).T entropy = np.array(entropy).T fe_phonon = np.array(fe_phonon).T return (temperatures, cv, entropy, fe_phonon, num_modes, num_integrated_modes) def read_v_e(filename): """Read v-e.dat file.""" data = _parse_QHA_data(filename) if data.shape[1] != 2: msg = "File format of %s is incorrect for reading e-v data." % filename raise RuntimeError(msg) volumes, electronic_energies = data.T return volumes, electronic_energies def read_efe(filename): """Read fe-v.dat (efe) file.""" data = _parse_QHA_data(filename) temperatures = data[:, 0] free_energies = data[:, 1:] return temperatures, free_energies def _parse_QHA_data(filename): data = [] with open(filename) as f: for line in f: if line.strip() == "" or line.strip()[0] == "#": continue if "#" in line: data.append([float(x) for x in line.split("#")[0].split()]) else: data.append([float(x) for x in line.split()]) return np.array(data) phonopy-2.13.1/phonopy/gruneisen/000077500000000000000000000000001420207747400167745ustar00rootroot00000000000000phonopy-2.13.1/phonopy/gruneisen/__init__.py000066400000000000000000000031321420207747400211040ustar00rootroot00000000000000"""Mode Grueneisen paramater calculation.""" # Copyright (C) 2017 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. phonopy-2.13.1/phonopy/gruneisen/band_structure.py000066400000000000000000000260471420207747400224030ustar00rootroot00000000000000"""Mode Grueneisen parameter band structure calculation.""" # Copyright (C) 2012 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import gzip import sys import numpy as np import yaml from phonopy.gruneisen.core import GruneisenBase from phonopy.units import VaspToTHz class GruneisenBandStructure(GruneisenBase): """Class to calculate mode Grueneisen parameter along band structure paths.""" def __init__( self, paths, dynmat, dynmat_plus, dynmat_minus, delta_strain=None, path_connections=None, labels=None, factor=VaspToTHz, ): """Init method.""" super().__init__( dynmat, dynmat_plus, dynmat_minus, delta_strain=delta_strain, is_band_connection=True, ) self._cell = dynmat.primitive rec_lattice = np.linalg.inv(self._cell.cell) distance_shift = 0.0 self._paths = [] for qpoints_ in paths: qpoints = np.array(qpoints_) distances = np.zeros(len(qpoints)) delta_qpoints = qpoints[1:] - qpoints[:-1] delta_distances = np.sqrt( (np.dot(delta_qpoints, rec_lattice) ** 2).sum(axis=1) ) for i, dd in enumerate(delta_distances): distances[i + 1] = distances[i] + dd self.set_qpoints(qpoints) eigenvalues = self._eigenvalues frequencies = np.sqrt(abs(eigenvalues)) * np.sign(eigenvalues) * factor distances_with_shift = distances + distance_shift self._paths.append( [ qpoints, distances, self._gruneisen, eigenvalues, self._eigenvectors, frequencies, distances_with_shift, ] ) distance_shift = distances_with_shift[-1] self._labels = None self._path_connections = None if path_connections is None: self._path_connections = [ True, ] * len(self._paths) self._path_connections[-1] = False else: self._path_connections = path_connections if ( labels is not None and len(labels) == (2 - np.array(self._path_connections)).sum() ): self._labels = labels def get_qpoints(self): """Return q-points.""" return [path[0] for path in self._paths] def get_distances(self): """Return distances.""" return [path[6] for path in self._paths] def get_gruneisen(self): """Return mode Gruneisen parameters.""" return [path[2] for path in self._paths] def get_eigenvalues(self): """Return eigenvalues.""" return [path[3] for path in self._paths] def get_eigenvectors(self): """Return eigenvectors.""" return [path[4] for path in self._paths] def get_frequencies(self): """Return frequencies.""" return [path[5] for path in self._paths] def write_yaml(self, comment=None, filename=None, compression=None): """Write results to file in yaml.""" if filename is not None: _filename = filename if compression is None: if filename is None: _filename = "gruneisen.yaml" with open(_filename, "w") as w: self._write_yaml(w, comment) elif compression == "gzip": if filename is None: _filename = "gruneisen.yaml.gz" with gzip.open(_filename, "wb") as w: self._write_yaml(w, comment, is_binary=True) elif compression == "lzma": try: import lzma except ImportError: raise ( "Reading a lzma compressed file is not supported " "by this python version." ) if filename is None: _filename = "gruneisen.yaml.xz" with lzma.open(_filename, "w") as w: self._write_yaml(w, comment, is_binary=True) def _write_yaml(self, w, comment, is_binary=False): natom = self._cell.get_number_of_atoms() rec_lattice = np.linalg.inv(self._cell.cell) # column vecs nq_paths = [] for qpoints in self._paths: nq_paths.append(len(qpoints)) text = [] if comment is not None: text.append(yaml.dump(comment, default_flow_style=False).rstrip()) text.append("nqpoint: %-7d" % np.sum(nq_paths)) text.append("npath: %-7d" % len(self._paths)) text.append("segment_nqpoint:") text += ["- %d" % nq for nq in nq_paths] if self._labels: text.append("labels:") if self._is_legacy_plot: for i in range(len(self._paths)): text.append( "- [ '%s', '%s' ]" % (self._labels[i], self._labels[i + 1]) ) else: i = 0 for c in self._path_connections: text.append( "- [ '%s', '%s' ]" % (self._labels[i], self._labels[i + 1]) ) if c: i += 1 else: i += 2 text.append("reciprocal_lattice:") for vec, axis in zip(rec_lattice.T, ("a*", "b*", "c*")): text.append("- [ %12.8f, %12.8f, %12.8f ] # %2s" % (tuple(vec) + (axis,))) text.append("natom: %-7d" % (natom)) text.append(str(self._cell)) text.append("") text.append("path:") text.append("") for band_structure in self._paths: ( qpoints, distances, gamma, eigenvalues, _, frequencies, distances_with_shift, ) = band_structure text.append("- nqpoint: %d" % len(qpoints)) text.append(" phonon:") for q, d, gs, freqs in zip(qpoints, distances, gamma, frequencies): text.append(" - q-position: [ %10.7f, %10.7f, %10.7f ]" % tuple(q)) text.append(" distance: %10.7f" % d) text.append(" band:") for i, (g, freq) in enumerate(zip(gs, freqs)): text.append(" - # %d" % (i + 1)) text.append(" gruneisen: %15.10f" % g) text.append(" frequency: %15.10f" % freq) text.append("") self._write_lines(w, text, is_binary) def _write_lines(self, w, lines, is_binary): text = "\n".join(lines) if is_binary: if sys.version_info < (3, 0): w.write(bytes(text)) else: w.write(bytes(text, "utf8")) else: w.write(text) def plot(self, axarr, epsilon=None, color_scheme=None): """Return pyplot of band structure calculation results.""" for band_structure in self._paths: self._plot(axarr, band_structure, epsilon, color_scheme) def _plot(self, axarr, band_structure, epsilon, color_scheme): ( qpoints, distances, gamma, eigenvalues, _, frequencies, distances_with_shift, ) = band_structure n = len(gamma.T) - 1 ax1, ax2 = axarr for i, (curve, freqs) in enumerate(zip(gamma.T.copy(), frequencies.T)): if epsilon is not None: if np.linalg.norm(qpoints[0]) < epsilon: cutoff_index = 0 for j, q in enumerate(qpoints): if not np.linalg.norm(q) < epsilon: cutoff_index = j break for j in range(cutoff_index): if abs(freqs[j]) < abs(max(freqs)) / 10: curve[j] = curve[cutoff_index] if np.linalg.norm(qpoints[-1]) < epsilon: cutoff_index = len(qpoints) - 1 for j in reversed(range(len(qpoints))): q = qpoints[j] if not np.linalg.norm(q) < epsilon: cutoff_index = j break for j in reversed(range(len(qpoints))): if j == cutoff_index: break if abs(freqs[j]) < abs(max(freqs)) / 10: curve[j] = curve[cutoff_index] self._plot_a_band(ax1, curve, distances_with_shift, i, n, color_scheme) ax1.set_xlim(0, distances_with_shift[-1]) for i, freqs in enumerate(frequencies.T): self._plot_a_band(ax2, freqs, distances_with_shift, i, n, color_scheme) ax2.set_xlim(0, distances_with_shift[-1]) def _plot_a_band(self, ax, curve, distances_with_shift, i, n, color_scheme): color = None if color_scheme == "RB": color = (1.0 / n * i, 0, 1.0 / n * (n - i)) elif color_scheme == "RG": color = (1.0 / n * i, 1.0 / n * (n - i), 0) elif color_scheme == "RGB": color = ( max(2.0 / n * (i - n / 2.0), 0), min(2.0 / n * i, 2.0 / n * (n - i)), max(2.0 / n * (n / 2.0 - i), 0), ) if color: ax.plot(distances_with_shift, curve, color=color) else: ax.plot(distances_with_shift, curve) phonopy-2.13.1/phonopy/gruneisen/core.py000066400000000000000000000130701420207747400202770ustar00rootroot00000000000000"""Mode Grueneisen parameter calculation.""" # Copyright (C) 2012 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. from typing import Union import numpy as np from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC from phonopy.phonon.band_structure import estimate_band_connection from phonopy.phonon.degeneracy import rotate_eigenvectors class GruneisenBase: """Base class of mode Grueneisen parameter calculation classes.""" def __init__( self, dynmat: Union[DynamicalMatrix, DynamicalMatrixNAC], dynmat_plus: Union[DynamicalMatrix, DynamicalMatrixNAC], dynmat_minus: Union[DynamicalMatrix, DynamicalMatrixNAC], delta_strain=None, qpoints=None, is_band_connection=False, ): """Init method.""" self._dynmat = dynmat self._dynmat_plus = dynmat_plus self._dynmat_minus = dynmat_minus if delta_strain is None: volume = dynmat.primitive.volume volume_plus = dynmat_plus.primitive.volume volume_minus = dynmat_minus.primitive.volume dV = volume_plus - volume_minus self._delta_strain = dV / volume else: self._delta_strain = delta_strain self._is_band_connection = is_band_connection self._qpoints = qpoints self._gruneisen = None self._eigenvalues = None if qpoints is not None: self._set_gruneisen() def set_qpoints(self, qpoints): """Set q-points.""" self._qpoints = qpoints self._set_gruneisen() def get_gruneisen(self): """Return mode Grueneisen parameters.""" return self._gruneisen def get_eigenvalues(self): """Return eigenvalues.""" return self._eigenvalues def get_eigenvectors(self): """Return eigenvectors.""" return self._eigenvectors def _set_gruneisen(self): if self._is_band_connection: self._q_direction = self._qpoints[0] - self._qpoints[-1] band_order = range(len(self._dynmat.primitive) * 3) prev_eigvecs = None edDe = [] # eigvals = [] eigvecs = [] for i, q in enumerate(self._qpoints): if self._is_band_connection and self._dynmat.is_nac(): self._dynmat.run(q, q_direction=self._q_direction) else: self._dynmat.run(q) dm = self._dynmat.dynamical_matrix evals, evecs = np.linalg.eigh(dm) evals_at_q = evals.real dD = self._get_dD(q, self._dynmat_minus, self._dynmat_plus) evecs_at_q, edDe_at_q = rotate_eigenvectors(evals_at_q, evecs, dD) if self._is_band_connection: if prev_eigvecs is not None: band_order = estimate_band_connection( prev_eigvecs, evecs_at_q, band_order ) eigvals.append(evals_at_q[band_order]) eigvecs.append(evecs_at_q[:, band_order]) edDe.append(edDe_at_q[band_order]) prev_eigvecs = evecs_at_q else: eigvals.append(evals_at_q) eigvecs.append(evecs_at_q) edDe.append(edDe_at_q) edDe = np.array(edDe, dtype="double", order="C") self._eigenvalues = np.array(eigvals, dtype="double", order="C") itemsize = self._eigenvalues.itemsize self._eigenvectors = np.array( eigvecs, dtype=("c%d" % (itemsize * 2)), order="C" ) self._gruneisen = -edDe / self._delta_strain / self._eigenvalues / 2 def _get_dD( self, q, d_a: Union[DynamicalMatrix, DynamicalMatrixNAC], d_b: Union[DynamicalMatrix, DynamicalMatrixNAC], ): if self._is_band_connection and d_a.is_nac() and d_b.is_nac(): d_a.run(q, q_direction=self._q_direction) d_b.run(q, q_direction=self._q_direction) else: d_a.run(q) d_b.run(q) dm_a = d_a.dynamical_matrix dm_b = d_b.dynamical_matrix return dm_b - dm_a phonopy-2.13.1/phonopy/gruneisen/mesh.py000066400000000000000000000205061420207747400203050ustar00rootroot00000000000000"""Mode Grueneisen parameters calculation on sampling mesh.""" # Copyright (C) 2012 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import gzip import sys import numpy as np from phonopy.gruneisen.core import GruneisenBase from phonopy.structure.grid_points import get_qpoints from phonopy.units import VaspToTHz class GruneisenMesh(GruneisenBase): """Class to calculate mode Grueneisen parameters on sampling mesh.""" def __init__( self, dynmat, dynmat_plus, dynmat_minus, mesh, delta_strain=None, shift=None, is_time_reversal=True, is_gamma_center=False, is_mesh_symmetry=True, rotations=None, # Point group operations in real space factor=VaspToTHz, ): """Init method.""" super().__init__(dynmat, dynmat_plus, dynmat_minus, delta_strain=delta_strain) self._mesh = np.array(mesh, dtype="intc") self._factor = factor self._cell = dynmat.primitive self._qpoints, self._weights = get_qpoints( self._mesh, np.linalg.inv(self._cell.cell), q_mesh_shift=shift, is_time_reversal=is_time_reversal, is_gamma_center=is_gamma_center, rotations=rotations, is_mesh_symmetry=is_mesh_symmetry, ) self.set_qpoints(self._qpoints) self._gamma = self._gruneisen self._frequencies = ( np.sqrt(abs(self._eigenvalues)) * np.sign(self._eigenvalues) * self._factor ) def get_gruneisen(self): """Return mode Grueneisen parameters.""" return self._gamma def get_mesh_numbers(self): """Return mesh numbers.""" return self._mesh def get_qpoints(self): """Return (irreducible) q-points.""" return self._qpoints def get_weights(self): """Return weights of (irreducible) q-points.""" return self._weights def get_eigenvalues(self): """Return eigenvalues of dynamical matrices.""" return self._eigenvalues def get_eigenvectors(self): """Return phonon eigenvectors.""" return self._eigenvectors def get_frequencies(self): """Return phonon frequencies.""" return self._frequencies def write_yaml(self, comment=None, filename=None, compression=None): """Write results in yaml file.""" if filename is not None: _filename = filename if compression is None: if filename is None: _filename = "gruneisen.yaml" with open(_filename, "w") as w: self._write_yaml(w, comment) elif compression == "gzip": if filename is None: _filename = "gruneisen.yaml.gz" with gzip.open(_filename, "wb") as w: self._write_yaml(w, comment, is_binary=True) elif compression == "lzma": try: import lzma except ImportError: raise ( "Reading a lzma compressed file is not supported " "by this python version." ) if filename is None: _filename = "gruneisen.yaml.xz" with lzma.open(_filename, "w") as w: self._write_yaml(w, comment, is_binary=True) def _write_yaml(self, w, comment, is_binary=False): natom = self._cell.get_number_of_atoms() rec_lattice = np.linalg.inv(self._cell.get_cell()) # column vectors text = [] text.append("mesh: [ %5d, %5d, %5d ]" % tuple(self._mesh)) text.append("nqpoint: %d" % len(self._qpoints)) text.append("reciprocal_lattice:") for vec, axis in zip(rec_lattice.T, ("a*", "b*", "c*")): text.append("- [ %12.8f, %12.8f, %12.8f ] # %2s" % (tuple(vec) + (axis,))) text.append("natom: %-7d" % natom) text.append(str(self._cell)) text.append("") text.append("phonon:") for q, m, gs, freqs in zip( self._qpoints, self._weights, self._gamma, self._frequencies ): text.append("- q-position: [ %10.7f, %10.7f, %10.7f ]" % tuple(q)) text.append(" multiplicity: %d" % m) text.append(" band:") for j, (g, freq) in enumerate(zip(gs, freqs)): text.append(" - # %d" % (j + 1)) text.append(" gruneisen: %15.10f" % g) text.append(" frequency: %15.10f" % freq) text.append("") self._write_lines(w, text, is_binary) def _write_lines(self, w, lines, is_binary): text = "\n".join(lines) if is_binary: if sys.version_info < (3, 0): w.write(bytes(text)) else: w.write(bytes(text, "utf8")) else: w.write(text) def write_hdf5(self, filename="gruneisen.hdf5"): """Write results in hdf5 file.""" import h5py w = h5py.File(filename, "w") w.create_dataset("mesh", data=self._mesh) w.create_dataset("gruneisen", data=self._gamma) w.create_dataset("weight", data=self._weights) w.create_dataset("frequency", data=self._frequencies) w.create_dataset("qpoint", data=self._qpoints) w.close() def plot( self, plt, cutoff_frequency=None, color_scheme=None, marker="o", markersize=None ): """Return pyplot of calculation results.""" n = len(self._gamma.T) - 1 for i, (g, freqs) in enumerate(zip(self._gamma.T, self._frequencies.T)): if cutoff_frequency: g = np.extract(freqs > cutoff_frequency, g) freqs = np.extract(freqs > cutoff_frequency, freqs) if color_scheme == "RB": color = (1.0 / n * i, 0, 1.0 / n * (n - i)) if markersize: plt.plot(freqs, g, marker, color=color, markersize=markersize) else: plt.plot(freqs, g, marker, color=color) elif color_scheme == "RG": color = (1.0 / n * i, 1.0 / n * (n - i), 0) if markersize: plt.plot(freqs, g, marker, color=color, markersize=markersize) else: plt.plot(freqs, g, marker, color=color) elif color_scheme == "RGB": color = ( max(2.0 / n * (i - n / 2.0), 0), min(2.0 / n * i, 2.0 / n * (n - i)), max(2.0 / n * (n / 2.0 - i), 0), ) if markersize: plt.plot(freqs, g, marker, color=color, markersize=markersize) else: plt.plot(freqs, g, marker, color=color) else: if markersize: plt.plot(freqs, g, marker, markersize=markersize) else: plt.plot(freqs, g, marker) phonopy-2.13.1/phonopy/harmonic/000077500000000000000000000000001420207747400165755ustar00rootroot00000000000000phonopy-2.13.1/phonopy/harmonic/__init__.py000066400000000000000000000031301420207747400207030ustar00rootroot00000000000000"""Routines of pre-phonon calculations.""" # Copyright (C) 2021 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. phonopy-2.13.1/phonopy/harmonic/derivative_dynmat.py000066400000000000000000000263271420207747400226770ustar00rootroot00000000000000"""Calculation of derivative of dynamical matrix with respect to q.""" # Copyright (C) 2013 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings from typing import Union import numpy as np from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC from phonopy.structure.cells import sparse_to_dense_svecs class DerivativeOfDynamicalMatrix: """Compute analytical derivative of dynamical matrix. This can be used dynamical matrix without NAC or with Wang-NAC. Gonze-Lee NAC doesn't support analytical derivative. Attributes ---------- d_dynamical_matrix : ndarray """ def __init__(self, dynamical_matrix: Union[DynamicalMatrix, DynamicalMatrixNAC]): """Init method. Parameters ---------- dynamical_matrix : DynamicalMatrix A DynamicalMatrix instance. """ self._dynmat = dynamical_matrix self._force_constants = self._dynmat.force_constants self._scell = self._dynmat.supercell self._pcell = self._dynmat.primitive dtype = "int_" self._p2s_map = np.array(self._pcell.p2s_map, dtype=dtype) self._s2p_map = np.array(self._pcell.s2p_map, dtype=dtype) p2p_map = self._pcell.p2p_map self._s2pp_map = np.array( [p2p_map[self._s2p_map[i]] for i in range(len(self._s2p_map))], dtype=dtype ) svecs, multi = self._pcell.get_smallest_vectors() if self._pcell.store_dense_svecs: self._svecs = svecs self._multi = multi else: self._svecs, self._multi = sparse_to_dense_svecs(svecs, multi) # self._svecs, self._multi = self._pcell.get_smallest_vectors() self._ddm = None # Derivative order=2 can work only within the following conditions: # 1. Second derivative of NAC is not considered. # 2. Python implementation self._derivative_order = None def run(self, q, q_direction=None, lang="C"): """Run at q.""" if self._derivative_order is not None or lang != "C": self._run_py(q, q_direction=q_direction) else: self._run_c(q, q_direction=q_direction) def set_derivative_order(self, order): """Set order of derivative.""" if order == 1 or order == 2: self._derivative_order = order else: print("Error: derivative order has to be 1 or 2") @property def d_dynamical_matrix(self): """Return derivative of dynamical matrix. Returns ------- ndarray Derivative of dynamical matrix with respect to q. shape=(3, num_patom * 3, num_patom * 3), dtype="c%d" % (np.dtype('double').itemsize * 2) """ return self._ddm def get_derivative_of_dynamical_matrix(self): """Return derivative of dynamical matrix.""" warnings.warn( "DerivativeOfDynamicalMatrix.get_derivative_of_dynamical_matrix() is " "deprecated. Use d_dynamical_matrix attribute instead.", DeprecationWarning, ) return self.d_dynamical_matrix def _run_c(self, q, q_direction=None): import phonopy._phonopy as phonoc num_patom = len(self._p2s_map) fc = self._force_constants ddm = np.zeros( (3, num_patom * 3, num_patom * 3), dtype=("c%d" % (np.dtype("double").itemsize * 2)), ) if self._dynmat.is_nac(): born = self._dynmat.born dielectric = self._dynmat.dielectric_constant nac_factor = self._dynmat.nac_factor if q_direction is None: q_dir = None else: q_dir = np.array(q_direction, dtype="double", order="C") else: born = None dielectric = None nac_factor = 0 q_dir = None if fc.shape[0] == fc.shape[1]: # full fc phonoc.derivative_dynmat( ddm.view(dtype="double"), fc, np.array(q, dtype="double"), np.array(self._pcell.cell.T, dtype="double", order="C"), self._svecs, self._multi, self._pcell.masses, self._s2p_map, self._p2s_map, nac_factor, born, dielectric, q_dir, ) else: phonoc.derivative_dynmat( ddm.view(dtype="double"), fc, np.array(q, dtype="double"), np.array(self._pcell.cell.T, dtype="double", order="C"), self._svecs, self._multi, self._pcell.masses, self._s2pp_map, np.arange(len(self._p2s_map), dtype="int_"), nac_factor, born, dielectric, q_dir, ) self._ddm = ddm def _run_py(self, q, q_direction=None): if self._dynmat.is_nac(): if q_direction is None: fc_nac = self._nac(q) d_nac = self._d_nac(q) else: fc_nac = self._nac(q_direction) d_nac = self._d_nac(q_direction) fc = self._force_constants vecs = self._svecs multiplicity = self._multi num_patom = len(self._p2s_map) num_satom = len(self._s2p_map) if self._derivative_order == 2: num_elem = 6 else: num_elem = 3 itemsize = np.dtype("double").itemsize ddm = np.zeros( (num_elem, 3 * num_patom, 3 * num_patom), dtype=("c%d" % (itemsize * 2)) ) for i, j in list(np.ndindex(num_patom, num_patom)): s_i = self._p2s_map[i] s_j = self._p2s_map[j] mass = np.sqrt(self._pcell.masses[i] * self._pcell.masses[j]) ddm_local = np.zeros((num_elem, 3, 3), dtype=("c%d" % (itemsize * 2))) for k in range(num_satom): if s_j != self._s2p_map[k]: continue multi = multiplicity[k, i] vecs_multi = vecs[k, i, :multi] phase_multi = np.exp( [np.vdot(vec, q) * 2j * np.pi for vec in vecs_multi] ) vecs_multi_cart = np.dot(vecs_multi, self._pcell.cell) coef_order1 = 2j * np.pi * vecs_multi_cart if self._derivative_order == 2: coef_order2 = [np.outer(co1, co1) for co1 in coef_order1] coef = np.array( [co2.ravel()[[0, 4, 8, 5, 2, 1]] for co2 in coef_order2] ) else: coef = coef_order1 if self._dynmat.is_nac(): fc_elem = fc[s_i, k] + fc_nac[i, j] else: fc_elem = fc[s_i, k] for ll in range(num_elem): ddm_elem = fc_elem * (coef[:, ll] * phase_multi).sum() if ( self._dynmat.is_nac() and not self._derivative_order == 2 ): # noqa E129 ddm_elem += d_nac[ll, i, j] * phase_multi.sum() ddm_local[ll] += ddm_elem / mass / multi ddm[:, (i * 3) : (i * 3 + 3), (j * 3) : (j * 3 + 3)] = ddm_local # Impose Hermite condition self._ddm = np.array([(ddm[i] + ddm[i].conj().T) / 2 for i in range(num_elem)]) def _nac(self, q_direction): """nac_term = (A1 (x) A2) / B * coef.""" num_atom = self._pcell.get_number_of_atoms() nac_q = np.zeros((num_atom, num_atom, 3, 3), dtype="double") if (np.abs(q_direction) < 1e-5).all(): return nac_q rec_lat = np.linalg.inv(self._pcell.get_cell()) nac_factor = self._dynmat.get_nac_factor() Z = self._dynmat.get_born_effective_charges() e = self._dynmat.get_dielectric_constant() q = np.dot(rec_lat, q_direction) B = self._B(e, q) for i in range(num_atom): A_i = self._A(q, Z, i) for j in range(num_atom): A_j = self._A(q, Z, j) nac_q[i, j] = np.outer(A_i, A_j) / B num_satom = self._scell.get_number_of_atoms() N = num_satom // num_atom return nac_q * nac_factor / N def _d_nac(self, q_direction): num_atom = self._pcell.get_number_of_atoms() d_nac_q = np.zeros((3, num_atom, num_atom, 3, 3), dtype="double") if (np.abs(q_direction) < 1e-5).all(): return d_nac_q rec_lat = np.linalg.inv(self._pcell.get_cell()) nac_factor = self._dynmat.get_nac_factor() Z = self._dynmat.get_born_effective_charges() e = self._dynmat.get_dielectric_constant() q = np.dot(rec_lat, q_direction) B = self._B(e, q) for xyz in range(3): dB = self._dB(e, q, xyz) for i in range(num_atom): A_i = self._A(q, Z, i) dA_i = self._dA(Z, i, xyz) for j in range(num_atom): A_j = self._A(q, Z, j) dA_j = self._dA(Z, j, xyz) d_nac_q[xyz, i, j] = ( np.outer(dA_i, A_j) + np.outer(A_i, dA_j) ) / B - np.outer(A_i, A_j) * dB / B ** 2 num_satom = self._scell.get_number_of_atoms() N = num_satom // num_atom return d_nac_q * nac_factor / N def _A(self, q, Z, atom_num): return np.dot(q, Z[atom_num]) def _B(self, epsilon, q): return np.dot(q, np.dot(epsilon, q)) def _dA(self, Z, atom_num, xyz): return Z[atom_num, xyz, :] def _dB(self, epsilon, q, xyz): e = epsilon return np.dot(e[xyz], q) * 2 phonopy-2.13.1/phonopy/harmonic/displacement.py000066400000000000000000000215751420207747400216310ustar00rootroot00000000000000"""Routines to handle displacements in supercells.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np directions_axis = np.array([[1, 0, 0], [0, 1, 0], [0, 0, 1]]) directions_diag = np.array( [ [1, 0, 0], [0, 1, 0], [0, 0, 1], [1, 1, 0], [1, 0, 1], [0, 1, 1], [1, -1, 0], [1, 0, -1], [0, 1, -1], [1, 1, 1], [1, 1, -1], [1, -1, 1], [-1, 1, 1], ] ) def directions_to_displacement_dataset(displacement_directions, distance, supercell): """Transform displacement directions to displacements in Cartesian coordinates.""" lattice = supercell.cell first_atoms = [] for disp in displacement_directions: direction = disp[1:] disp_cartesian = np.dot(direction, lattice) disp_cartesian *= distance / np.linalg.norm(disp_cartesian) first_atoms.append( {"number": int(disp[0]), "displacement": disp_cartesian.tolist()} ) displacement_dataset = { "natom": len(supercell), "first_atoms": first_atoms, } return displacement_dataset def get_least_displacements( symmetry, is_plusminus="auto", is_diagonal=True, is_trigonal=False, log_level=0 ): """Return a set of displacements. Returns ------- array_like List of directions with respect to axes. This gives only the symmetrically non equivalent directions. The format is like: [[0, 1, 0, 0], [7, 1, 0, 1], ...] where each list is defined by: First value: Atom index in supercell starting with 0 Second to fourth: If the direction is displaced or not (1, 0, or -1) with respect to the axes. """ displacements = [] if is_diagonal: directions = directions_diag else: directions = directions_axis if log_level > 2: print("Site point symmetry:") for atom_num in symmetry.get_independent_atoms(): site_symmetry = symmetry.get_site_symmetry(atom_num) if log_level > 2: print("Atom %d" % (atom_num + 1)) for i, rot in enumerate(site_symmetry): print("----%d----" % (i + 1)) for v in rot: print("%2d %2d %2d" % tuple(v)) for disp in get_displacement(site_symmetry, directions, is_trigonal, log_level): displacements.append([atom_num, disp[0], disp[1], disp[2]]) if is_plusminus == "auto": if is_minus_displacement(disp, site_symmetry): displacements.append([atom_num, -disp[0], -disp[1], -disp[2]]) elif is_plusminus is True: displacements.append([atom_num, -disp[0], -disp[1], -disp[2]]) return displacements def get_displacement( site_symmetry, directions=directions_diag, is_trigonal=False, log_level=0 ): """Return displacement directions for one atom.""" # One sitesym_num, disp = _get_displacement_one(site_symmetry, directions) if disp is not None: if log_level > 2: print("Site symmetry used to expand a direction %s" % disp[0]) print(site_symmetry[sitesym_num]) return disp # Two sitesym_num, disps = _get_displacement_two(site_symmetry, directions) if disps is not None: if log_level > 2: print( "Site symmetry used to expand directions %s %s" % (disps[0], disps[1]) ) print(site_symmetry[sitesym_num]) if is_trigonal: disps_new = [disps[0]] if _is_trigonal_axis(site_symmetry[sitesym_num]): if log_level > 2: print("Trigonal axis is found.") disps_new.append(np.dot(disps[0], site_symmetry[sitesym_num].T)) disps_new.append(np.dot(disps_new[1], site_symmetry[sitesym_num].T)) disps_new.append(disps[1]) return disps_new else: return disps # Three return [directions[0], directions[1], directions[2]] def _get_displacement_one(site_symmetry, directions=directions_diag): """Return one displacement. This method tries to find three linearly independent displacements by applying site symmetry to an input displacement. """ for direction in directions: rot_directions = [] for r in site_symmetry: rot_directions.append(np.dot(direction, r.T)) num_sitesym = len(site_symmetry) for i in range(num_sitesym): for j in range(i + 1, num_sitesym): det = _determinant(direction, rot_directions[i], rot_directions[j]) if det != 0: return i, [direction] return None, None def _get_displacement_two(site_symmetry, directions=directions_diag): """Return one displacement. This method tries to find three linearly independent displacements by applying site symmetry to two input displacements. """ for direction in directions: rot_directions = [] for r in site_symmetry: rot_directions.append(np.dot(direction, r.T)) num_sitesym = len(site_symmetry) for i in range(num_sitesym): for second_direction in directions: det = _determinant(direction, rot_directions[i], second_direction) if det != 0: return i, [direction, second_direction] return None, None def is_minus_displacement(direction, site_symmetry): """Symmetrically check if minus displacement is necessary or not.""" is_minus = True for r in site_symmetry: rot_direction = np.dot(direction, r.T) if (rot_direction + direction).any(): continue else: is_minus = False break return is_minus def _is_trigonal_axis(r): """Check three folded rotation. True if r^3 = identity. """ r3 = np.dot(np.dot(r, r), r) if (r3 == np.eye(3, dtype=int)).all(): return True else: return False def _determinant(a, b, c): """Return determinant of 3x3 matrix of [a, b, c].""" det = ( a[0] * b[1] * c[2] - a[0] * b[2] * c[1] + a[1] * b[2] * c[0] - a[1] * b[0] * c[2] + a[2] * b[0] * c[1] - a[2] * b[1] * c[0] ) return det def get_random_displacements_dataset( num_supercells, distance, num_atoms, random_seed=None ): """Return random displacements at constant displacement distance.""" if ( np.issubdtype(type(random_seed), np.integer) and random_seed >= 0 and random_seed < 2 ** 32 ): seed = random_seed else: seed = None disps = ( _get_random_directions(num_atoms * num_supercells, random_seed=random_seed) * distance ) supercell_disps = np.array( disps.reshape(num_supercells, num_atoms, 3), dtype="double", order="C" ) dataset = {"displacements": supercell_disps} if seed is not None: dataset["random_seed"] = seed return dataset def _get_random_directions(num_atoms, random_seed=None): """Return random directions in sphere with radius 1.""" if ( np.issubdtype(type(random_seed), np.integer) and random_seed >= 0 and random_seed < 2 ** 32 ): np.random.seed(random_seed) xy = np.random.randn(3, num_atoms) r = np.sqrt((xy ** 2).sum(axis=0)) return (xy / r).T phonopy-2.13.1/phonopy/harmonic/dynamical_matrix.py000066400000000000000000001054511420207747400225020ustar00rootroot00000000000000"""Dynamical matrix classes.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import warnings from typing import Type, Union import numpy as np from phonopy.harmonic.dynmat_to_fc import DynmatToForceConstants from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import Primitive, sparse_to_dense_svecs class DynamicalMatrix: """Dynamical matrix base class. When prmitive and supercell lattices are L_p and L_s, respectively, frame F is defined by L_p = dot(F, L_s), then L_s = dot(F^-1, L_p). where lattice matrix is defined by axies a,b,c in Cartesian: [ a1 a2 a3 ] L = [ b1 b2 b3 ] [ c1 c2 c3 ] Phase difference in primitive cell unit between atoms 1 and 2 in supercell is calculated by, e.g., 1j * dot((x_s(2) - x_s(1)), F^-1) * 2pi where x_s is reduced atomic coordinate in supercell unit. Attributes ---------- primitive: Primitive Primitive cell instance. Note that Primitive is inherited from PhonopyAtoms. supercell: PhonopyAtoms. Supercell instance. force_constants: ndarray Supercell force constants. Full and compact shapes of arrays are supported. dtype='double' shape=(supercell atoms, supercell atoms, 3, 3) for full array shape=(primitive atoms, supercell atoms, 3, 3) for compact array dynatmical_matrix: ndarray Dynamical matrix at specified q. dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) shape=(primitive atoms * 3, primitive atoms * 3) """ # Non analytical term correction _nac = False def __init__( self, supercell: PhonopyAtoms, primitive: Primitive, force_constants, decimals=None, ): """Init method. Parameters ---------- supercell : PhonopyAtoms. Supercell. primitive : Primitive Primitive cell. force_constants : array_like Supercell force constants. Full and compact shapes of arrays are supported. shape=(supercell atoms, supercell atoms, 3, 3) for full FC. shape=(primitive atoms, supercell atoms, 3, 3) for compact FC. dtype='double' decimals : int, optional, default=None Number of decimals. Use like dm.round(decimals). """ self._scell = supercell self._pcell = primitive self._decimals = decimals self._dynamical_matrix = None self._force_constants = None self._set_force_constants(force_constants) self._dtype_complex = "c%d" % (np.dtype("double").itemsize * 2) self._p2s_map = np.array(self._pcell.p2s_map, dtype="int_") self._s2p_map = np.array(self._pcell.s2p_map, dtype="int_") p2p_map = self._pcell.p2p_map self._s2pp_map = np.array( [p2p_map[self._s2p_map[i]] for i in range(len(self._s2p_map))], dtype="int_" ) svecs, multi = self._pcell.get_smallest_vectors() if self._pcell.store_dense_svecs: self._svecs = svecs self._multi = multi else: self._svecs, self._multi = sparse_to_dense_svecs(svecs, multi) def is_nac(self): """Return bool if NAC is considered or not.""" return self._nac def get_dimension(self): """Return number of bands.""" warnings.warn( "DynamicalMatrix.get_dimension() is deprecated.", DeprecationWarning ) return len(self._pcell) * 3 @property def decimals(self): """Return number of decimals of dynamical matrix values.""" return self._decimals def get_decimals(self): """Return number of decimals of dynamical matrix values.""" warnings.warn( "DynamicalMatrix.get_decimals() is deprecated." "Use DynamicalMatrix.decimals attribute.", DeprecationWarning, ) return self.decimals @property def supercell(self): """Return supercell.""" return self._scell def get_supercell(self): """Return supercell.""" warnings.warn( "DynamicalMatrix.get_supercell() is deprecated." "Use DynamicalMatrix.supercell attribute.", DeprecationWarning, ) return self.supercell @property def primitive(self) -> Primitive: """Return primitive cell.""" return self._pcell def get_primitive(self): """Return primitive cell.""" warnings.warn( "DynamicalMatrix.get_primitive() is deprecated." "Use DynamicalMatrix.primitive attribute.", DeprecationWarning, ) return self.primitive @property def force_constants(self): """Return supercell force constants.""" return self._force_constants def get_force_constants(self): """Return supercell force constants.""" warnings.warn( "DynamicalMatrix.get_force_constants() is deprecated." "Use DynamicalMatrix.force_constants attribute.", DeprecationWarning, ) return self.force_constants @property def dynamical_matrix(self): """Return dynamcial matrix calculated at q. Returns ------- ndarray shape=(natom * 3, natom *3) dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) """ dm = self._dynamical_matrix if self._dynamical_matrix is None: return None if self._decimals is None: return dm else: return dm.round(decimals=self._decimals) def get_dynamical_matrix(self): """Return dynamcial matrix calculated at q.""" warnings.warn( "DynamicalMatrix.get_get_dynamical_matrix() is " "deprecated." "Use DynamicalMatrix.get_dynamical_matrix attribute.", DeprecationWarning, ) return self.dynamical_matrix def run(self, q, lang="C"): """Run dynamical matrix calculation at a q-point. q : array_like q-point in fractional coordinates without 2pi. shape=(3,), dtype='double' """ self._run(q, lang=lang) def set_dynamical_matrix(self, q): """Run dynamical matrix calculation at a q-point.""" warnings.warn( "DynamicalMatrix.set_dynamical_matrix() is deprecated." "Use DynamicalMatrix.run().", DeprecationWarning, ) self.run(q) def _run(self, q, lang="C"): if lang == "C": self._run_c_dynamical_matrix(q) else: self._run_py_dynamical_matrix(q) def _set_force_constants(self, fc): if ( type(fc) is np.ndarray and fc.dtype is np.double and fc.flags.aligned and fc.flags.owndata and fc.flags.c_contiguous ): # noqa E129 self._force_constants = fc else: self._force_constants = np.array(fc, dtype="double", order="C") def _run_c_dynamical_matrix(self, q): import phonopy._phonopy as phonoc fc = self._force_constants mass = self._pcell.masses size_prim = len(mass) dm = np.zeros((size_prim * 3, size_prim * 3), dtype=self._dtype_complex) if fc.shape[0] == fc.shape[1]: # full-fc s2p_map = self._s2p_map p2s_map = self._p2s_map else: # compact-fc s2p_map = self._s2pp_map p2s_map = np.arange(len(self._p2s_map), dtype="int_") phonoc.dynamical_matrix( dm.view(dtype="double"), fc, np.array(q, dtype="double"), self._svecs, self._multi, mass, s2p_map, p2s_map, ) # Data of dm array are stored in memory by the C order of # (size_prim * 3, size_prim * 3, 2), where the last 2 means # real and imaginary parts. This code assumes this memory # order is that expected by numpy. Otherwise, numpy complex array # should be created as follows: # dm_double = dm.view(dtype='double').reshape(size_prim * 3, # size_prim * 3, 2) # dm = dm_double[:, :, 0] + 1j * dm_double[:, :, 1] self._dynamical_matrix = dm def _run_py_dynamical_matrix(self, q): """Python implementation of building dynamical matrix. This is not used in production. This works only with full-fc. """ fc = self._force_constants svecs = self._svecs multi = self._multi num_atom = len(self._pcell) dm = np.zeros((3 * num_atom, 3 * num_atom), dtype=self._dtype_complex) mass = self._pcell.masses if fc.shape[0] == fc.shape[1]: is_compact_fc = False else: is_compact_fc = True for i, s_i in enumerate(self._pcell.p2s_map): if is_compact_fc: fc_elem = fc[i] else: fc_elem = fc[s_i] for j, s_j in enumerate(self._pcell.p2s_map): sqrt_mm = np.sqrt(mass[i] * mass[j]) dm_local = np.zeros((3, 3), dtype=self._dtype_complex) # Sum in lattice points for k in range(len(self._scell)): if s_j == self._s2p_map[k]: m, adrs = multi[k][i] svecs_at = svecs[adrs : adrs + m] phase = [] for ll in range(m): vec = svecs_at[ll] phase.append(np.vdot(vec, q) * 2j * np.pi) phase_factor = np.exp(phase).sum() dm_local += fc_elem[k] * phase_factor / sqrt_mm / m dm[(i * 3) : (i * 3 + 3), (j * 3) : (j * 3 + 3)] += dm_local # Impose Hermisian condition self._dynamical_matrix = (dm + dm.conj().transpose()) / 2 class DynamicalMatrixNAC(DynamicalMatrix): """Dynamical matrix with NAC base class.""" _nac = True def __init__( self, supercell: PhonopyAtoms, primitive: Primitive, force_constants, symprec=1e-5, decimals=None, log_level=0, ): """Init method. Parameters ---------- supercell : PhonopyAtoms Supercell. primitive : Primitive Primitive cell. force_constants : array_like Supercell force constants. Full and compact shapes of arrays are supported. shape=(supercell atoms, supercell atoms, 3, 3) for full FC. shape=(primitive atoms, supercell atoms, 3, 3) for compact FC. dtype='double' symprec : float, optional, defualt=1e-5 Symmetri tolerance. decimals : int, optional, default=None Number of decimals. Use like dm.round(decimals). log_levelc : int, optional, defualt=0 Log level. """ super().__init__(supercell, primitive, force_constants, decimals=decimals) self._symprec = symprec self._log_level = log_level def run(self, q, q_direction=None): """Calculate dynamical matrix at q-point. q : array_like q-point in fractional coordinates without 2pi. shape=(3,), dtype='double' q_direction : array_like q-point direction from Gamma-point in fractional coordinates of reciprocal basis vectors. Only the direction is used, i.e., (q_direction / |q_direction|) is computed and used. shape=(3,), dtype='double' """ rec_lat = np.linalg.inv(self._pcell.cell) # column vectors if q_direction is None: q_norm = np.linalg.norm(np.dot(q, rec_lat.T)) else: q_norm = np.linalg.norm(np.dot(q_direction, rec_lat.T)) if q_norm < self._symprec: self._run(q) return False self._compute_dynamical_matrix(q, q_direction) @property def born(self): """Return Born effective charge.""" return self._born def get_born_effective_charges(self): """Return Born effective charge.""" warnings.warn( "DynamicalMatrixNAC.get_born_effective_charges() is deprecated." "Use DynamicalMatrixNAC.born attribute.", DeprecationWarning, ) return self.born @property def nac_factor(self): """Return NAC unit conversion factor.""" return self._unit_conversion * 4.0 * np.pi / self._pcell.volume def get_nac_factor(self): """Return NAC unit conversion factor.""" warnings.warn( "DynamicalMatrixNAC.get_nac_factor() is deprecated." "Use DynamicalMatrixNAC.nac_factor attribute.", DeprecationWarning, ) return self.nac_factor @property def dielectric_constant(self): """Return dielectric constant.""" return self._dielectric def get_dielectric_constant(self): """Return dielectric constant.""" warnings.warn( "DynamicalMatrixNAC.get_dielectric_constant() is deprecated." "Use DynamicalMatrixNAC.dielectric_constant attribute.", DeprecationWarning, ) return self.dielectric_constant @property def nac_method(self): """Return NAC method name.""" return self._method def get_nac_method(self): """Return NAC method name.""" warnings.warn( "DynamicalMatrixNAC.get_nac_method() is deprecated." "Use DynamicalMatrixNAC.nac_method attribute.", DeprecationWarning, ) return self.nac_method @property def nac_params(self): """Return NAC basic parameters.""" return {"born": self.born, "factor": self.factor, "dielectric": self.dielectric} @nac_params.setter def nac_params(self, nac_params): """Set NAC parameters.""" self._set_nac_params(nac_params) def set_nac_params(self, nac_params): """Set NAC parameters.""" warnings.warn( "DynamicalMatrixNAC.set_nac_params() is deprecated." "Use DynamicalMatrixNAC.nac_params attribute instead.", DeprecationWarning, ) self.nac_params = nac_params @property def symprec(self): """Return symmetry tolerance.""" return self._symprec @property def log_level(self): """Return log level.""" return self._log_level def _set_nac_params(self, nac_params): raise NotImplementedError() def _set_basic_nac_params(self, nac_params): """Set basic NAC parameters.""" self._born = np.array(nac_params["born"], dtype="double", order="C") self._unit_conversion = nac_params["factor"] self._dielectric = np.array(nac_params["dielectric"], dtype="double", order="C") def set_dynamical_matrix(self, q, q_direction=None): """Run dynamical matrix calculation at q-point.""" warnings.warn( "DynamicalMatrixNAC.set_dynamical_matrix() is deprecated." "Use DynamicalMatrixNAC.run().", DeprecationWarning, ) self.run(q, q_direction=q_direction) def _get_charge_sum(self, num_atom, q, born): nac_q = np.zeros((num_atom, num_atom, 3, 3), dtype="double", order="C") A = np.dot(q, born) for i in range(num_atom): for j in range(num_atom): nac_q[i, j] = np.outer(A[i], A[j]) return nac_q def _get_constant_factor(self, q, dielectric, volume, unit_conversion): return ( unit_conversion * 4.0 * np.pi / volume / np.dot(q.T, np.dot(dielectric, q)) ) def _compute_dynamical_matrix(self, q_red, q_direction): raise NotImplementedError() class DynamicalMatrixGL(DynamicalMatrixNAC): """Non analytical term correction (NAC) by Gonze and Lee.""" _method = "gonze" def __init__( self, supercell: PhonopyAtoms, primitive: Primitive, force_constants, nac_params=None, num_G_points=None, # For Gonze NAC decimals=None, symprec=1e-5, log_level=0, ): """Init method. Parameters ---------- supercell : Supercell Supercell. primitive : Primitive Primitive cell. force_constants : array_like Supercell force constants. Full and compact shapes of arrays are supported. shape=(supercell atoms, supercell atoms, 3, 3) for full FC. shape=(primitive atoms, supercell atoms, 3, 3) for compact FC. dtype='double' symprec : float, optional, defualt=1e-5 Symmetri tolerance. decimals : int, optional, default=None Number of decimals. Use like dm.round(decimals). log_levelc : int, optional, defualt=0 Log level. """ super().__init__( supercell, primitive, force_constants, symprec=symprec, decimals=decimals, log_level=log_level, ) # For the method by Gonze et al. self._Gonze_force_constants = None if num_G_points is None: self._num_G_points = 300 else: self._num_G_points = num_G_points self._G_list = None self._G_cutoff = None self._Lambda = None # 4*Lambda**2 is stored. self._dd_q0 = None if nac_params is not None: self.nac_params = nac_params @property def Gonze_nac_dataset(self): """Return Gonze-Lee NAC dataset.""" return ( self._Gonze_force_constants, self._dd_q0, self._G_cutoff, self._G_list, self._Lambda, ) def get_Gonze_nac_dataset(self): """Return Gonze-Lee NAC dataset.""" warnings.warn( "DynamicalMatrixGL.get_Gonze_nac_dataset() is deprecated." "Use DynamicalMatrixGL.Gonze_nac_dataset attribute instead.", DeprecationWarning, ) return self.Gonze_nac_dataset def _set_nac_params(self, nac_params): """Set and prepare NAC parameters. This is called via DynamicalMatrixNAC.nac_params. """ self._set_basic_nac_params(nac_params) if "G_cutoff" in nac_params: self._G_cutoff = nac_params["G_cutoff"] else: self._G_cutoff = ( 3 * self._num_G_points / (4 * np.pi) / self._pcell.volume ) ** (1.0 / 3) self._G_list = self._get_G_list(self._G_cutoff) if "Lambda" in nac_params: self._Lambda = nac_params["Lambda"] else: exp_cutoff = 1e-10 GeG = self._G_cutoff ** 2 * np.trace(self._dielectric) / 3 self._Lambda = np.sqrt(-GeG / 4 / np.log(exp_cutoff)) # self._H = self._get_H() def make_Gonze_nac_dataset(self): """Prepare Gonze-Lee force constants. Dipole-dipole interaction contribution is subtracted from supercell force constants. """ try: import phonopy._phonopy as phonoc # noqa F401 self._run_c_recip_dipole_dipole_q0() except ImportError: print( "Python version of dipole-dipole calculation is not well " "implemented." ) sys.exit(1) fc_shape = self._force_constants.shape d2f = DynmatToForceConstants( self._pcell, self._scell, is_full_fc=(fc_shape[0] == fc_shape[1]) ) dynmat = [] num_q = len(d2f.commensurate_points) for i, q_red in enumerate(d2f.commensurate_points): if self._log_level > 2: print("%d/%d %s" % (i + 1, num_q, q_red)) self._run(q_red) dm_dd = self._get_Gonze_dipole_dipole(q_red, None) self._dynamical_matrix -= dm_dd dynmat.append(self._dynamical_matrix) d2f.dynamical_matrices = dynmat d2f.run() self._Gonze_force_constants = d2f.force_constants self._Gonze_count = 0 def show_nac_message(self): """Show message on Gonze-Lee NAC method.""" print( "Use NAC by Gonze et al. (no real space sum in current " "implementation)" ) print(" PRB 50, 13035(R) (1994), PRB 55, 10355 (1997)") print( " G-cutoff distance: %4.2f, Number of G-points: %d, " "Lambda: %4.2f" % (self._G_cutoff, len(self._G_list), self._Lambda) ) def show_Gonze_nac_message(self): """Show message on Gonze-Lee NAC method.""" warnings.warn( "DynamicalMatrixGL.show_Gonze_nac_message() is deprecated." "Use DynamicalMatrixGL.show_nac_message instead.", DeprecationWarning, ) self.show_nac_message() def _compute_dynamical_matrix(self, q_red, q_direction): if self._Gonze_force_constants is None: self.make_Gonze_nac_dataset() if self._log_level > 2: print("%d %s" % (self._Gonze_count + 1, q_red)) self._Gonze_count += 1 fc = self._force_constants self._force_constants = self._Gonze_force_constants self._run(q_red) self._force_constants = fc dm_dd = self._get_Gonze_dipole_dipole(q_red, q_direction) self._dynamical_matrix += dm_dd def _get_Gonze_dipole_dipole(self, q_red, q_direction): rec_lat = np.linalg.inv(self._pcell.cell) # column vectors q_cart = np.array(np.dot(q_red, rec_lat.T), dtype="double") if q_direction is None: q_dir_cart = None else: q_dir_cart = np.array(np.dot(q_direction, rec_lat.T), dtype="double") try: import phonopy._phonopy as phonoc # noqa F401 C_recip = self._get_c_recip_dipole_dipole(q_cart, q_dir_cart) except ImportError: print( "Python version of dipole-dipole calculation is not well " "implemented." ) sys.exit(1) # Mass weighted mass = self._pcell.masses num_atom = len(self._pcell) for i in range(num_atom): for j in range(num_atom): C_recip[i, :, j, :] *= 1.0 / np.sqrt(mass[i] * mass[j]) C_dd = C_recip.reshape(num_atom * 3, num_atom * 3) return C_dd def _get_c_recip_dipole_dipole(self, q_cart, q_dir_cart): """Reciprocal part of Eq.(71) on the right hand side. This is subtracted from supercell force constants to create short-range force constants. Only once at commensurate points. This is added to interpolated short range force constants to create full force constants. Called many times. """ import phonopy._phonopy as phonoc pos = self._pcell.positions num_atom = len(pos) volume = self._pcell.volume dd = np.zeros((num_atom, 3, num_atom, 3), dtype=self._dtype_complex, order="C") phonoc.recip_dipole_dipole( dd.view(dtype="double"), self._dd_q0.view(dtype="double"), self._G_list, q_cart, q_dir_cart, self._born, self._dielectric, np.array(pos, dtype="double", order="C"), self._unit_conversion * 4.0 * np.pi / volume, self._Lambda, self._symprec, ) return dd def _run_c_recip_dipole_dipole_q0(self): """Reciprocal part of Eq.(71) second term on the right hand side. Computed only once. """ import phonopy._phonopy as phonoc pos = self._pcell.positions self._dd_q0 = np.zeros((len(pos), 3, 3), dtype=self._dtype_complex, order="C") phonoc.recip_dipole_dipole_q0( self._dd_q0.view(dtype="double"), self._G_list, self._born, self._dielectric, np.array(pos, dtype="double", order="C"), self._Lambda, self._symprec, ) # Limiting contribution # inv_eps = np.linalg.inv(self._dielectric) # sqrt_det_eps = np.sqrt(np.linalg.det(self._dielectric)) # coef = (4.0 / 3 / np.sqrt(np.pi) * inv_eps # / sqrt_det_eps * self._Lambda ** 3) # self._dd_q0 -= coef def _get_py_dipole_dipole(self, K_list, q, q_dir_cart): pos = self._pcell.positions num_atom = len(self._pcell) volume = self._pcell.volume C = np.zeros((num_atom, 3, num_atom, 3), dtype=self._dtype_complex, order="C") for q_K in K_list: if np.linalg.norm(q_K) < self._symprec: if q_dir_cart is None: continue else: dq_K = q_dir_cart else: dq_K = q_K Z_mat = self._get_charge_sum( num_atom, dq_K, self._born ) * self._get_constant_factor( dq_K, self._dielectric, volume, self._unit_conversion ) for i in range(num_atom): dpos = -pos + pos[i] phase_factor = np.exp(2j * np.pi * np.dot(dpos, q_K)) for j in range(num_atom): C[i, :, j, :] += Z_mat[i, j] * phase_factor[j] for q_K in K_list: q_G = q_K - q if np.linalg.norm(q_G) < self._symprec: continue Z_mat = self._get_charge_sum( num_atom, q_G, self._born ) * self._get_constant_factor( q_G, self._dielectric, volume, self._unit_conversion ) for i in range(num_atom): C_i = np.zeros((3, 3), dtype=self._dtype_complex, order="C") dpos = -pos + pos[i] phase_factor = np.exp(2j * np.pi * np.dot(dpos, q_G)) for j in range(num_atom): C_i += Z_mat[i, j] * phase_factor[j] C[i, :, i, :] -= C_i return C def _get_G_list(self, G_cutoff, g_rad=100): rec_lat = np.linalg.inv(self._pcell.cell) # column vectors # g_rad must be greater than 0 for broadcasting. G_vec_list = self._get_G_vec_list(g_rad, rec_lat) G_norm2 = ((G_vec_list) ** 2).sum(axis=1) return np.array(G_vec_list[G_norm2 < G_cutoff ** 2], dtype="double", order="C") def _get_G_vec_list(self, g_rad, rec_lat): pts = np.arange(-g_rad, g_rad + 1) grid = np.meshgrid(pts, pts, pts) for i in range(3): grid[i] = grid[i].ravel() return np.dot(rec_lat, grid).T def _get_H(self): lat = self._scell.cell cart_vecs = np.dot(self._svecs, lat) Delta = np.dot(cart_vecs, np.linalg.inv(self._dielectric).T) D = np.sqrt(cart_vecs * Delta).sum(axis=3) x = self._Lambda * Delta y = self._Lambda * D y2 = y ** 2 y3 = y ** 3 exp_y2 = np.exp(-y2) eps_inv = np.linalg.inv(self._dielectric) try: from scipy.special import erfc erfc_y = erfc(y) except ImportError: from math import erfc erfc_y = np.zeros_like(y) for i in np.ndindex(y.shape): erfc_y[i] = erfc(y[i]) with np.errstate(divide="ignore", invalid="ignore"): A = (3 * erfc_y / y3 + 2 / np.sqrt(np.pi) * exp_y2 * (3 / y2 + 2)) / y2 A[A == np.inf] = 0 A = np.nan_to_num(A) B = erfc_y / y3 + 2 / np.sqrt(np.pi) * exp_y2 / y2 B[B == np.inf] = 0 B = np.nan_to_num(B) H = np.zeros((3, 3) + y.shape, dtype="double", order="C") for i, j in np.ndindex((3, 3)): H[i, j] = x[:, :, :, i] * x[:, :, :, j] * A - eps_inv[i, j] * B return H class DynamicalMatrixWang(DynamicalMatrixNAC): """Non analytical term correction (NAC) by Wang et al.""" _method = "wang" def __init__( self, supercell: PhonopyAtoms, primitive: Primitive, force_constants, nac_params=None, decimals=None, symprec=1e-5, log_level=0, ): """Init method. Parameters ---------- supercell : PhonopyAtoms Supercell. primitive : Primitive Primitive cell. force_constants : array_like Supercell force constants. Full and compact shapes of arrays are supported. shape=(supercell atoms, supercell atoms, 3, 3) for full FC. shape=(primitive atoms, supercell atoms, 3, 3) for compact FC. dtype='double' symprec : float, optional, defualt=1e-5 Symmetri tolerance. decimals : int, optional, default=None Number of decimals. Use like dm.round(decimals). log_levelc : int, optional, defualt=0 Log level. """ super().__init__( supercell, primitive, force_constants, symprec=symprec, decimals=decimals, log_level=log_level, ) self._symprec = symprec if nac_params is not None: self.nac_params = nac_params def show_nac_message(self): """Show Wang et al.'s paper reference.""" if self._log_level: print("NAC by Wang et al., J. Phys. Condens. Matter 22, " "202201 (2010)") def _set_nac_params(self, nac_params): """Set NAC parameters. This is called via DynamicalMatrixNAC.nac_params. """ self._set_basic_nac_params(nac_params) def _compute_dynamical_matrix(self, q_red, q_direction): # Wang method (J. Phys.: Condens. Matter 22 (2010) 202201) rec_lat = np.linalg.inv(self._pcell.cell) # column vectors if q_direction is None: q = np.dot(q_red, rec_lat.T) else: q = np.dot(q_direction, rec_lat.T) constant = self._get_constant_factor( q, self._dielectric, self._pcell.volume, self._unit_conversion ) try: import phonopy._phonopy as phonoc # noqa F401 self._run_c_Wang_dynamical_matrix(q_red, q, constant) except ImportError: num_atom = len(self._pcell) fc_backup = self._force_constants.copy() nac_q = self._get_charge_sum(num_atom, q, self._born) * constant self._run_py_Wang_force_constants(self._force_constants, nac_q) self._run(q_red) self._force_constants = fc_backup def _run_c_Wang_dynamical_matrix(self, q_red, q, factor): import phonopy._phonopy as phonoc fc = self._force_constants mass = self._pcell.masses size_prim = len(mass) dm = np.zeros((size_prim * 3, size_prim * 3), dtype=self._dtype_complex) if fc.shape[0] == fc.shape[1]: # full fc phonoc.nac_dynamical_matrix( dm.view(dtype="double"), fc, np.array(q_red, dtype="double"), self._svecs, self._multi, mass, self._s2p_map, self._p2s_map, np.array(q, dtype="double"), self._born, factor, ) else: phonoc.nac_dynamical_matrix( dm.view(dtype="double"), fc, np.array(q_red, dtype="double"), self._svecs, self._multi, mass, self._s2pp_map, np.arange(len(self._p2s_map), dtype="int_"), np.array(q, dtype="double"), self._born, factor, ) self._dynamical_matrix = dm def _run_py_Wang_force_constants(self, fc, nac_q): N = len(self._scell) // len(self._pcell) for s1 in range(len(self._scell)): # This if-statement is the trick. # In contructing dynamical matrix in phonopy # fc of left indices with s1 == self._s2p_map[ s1 ] are # only used. if s1 != self._s2p_map[s1]: continue p1 = self._s2pp_map[s1] for s2 in range(len(self._scell)): p2 = self._s2pp_map[s2] fc[s1, s2] += nac_q[p1, p2] / N def get_dynamical_matrix( fc2, supercell: PhonopyAtoms, primitive: Primitive, nac_params=None, frequency_scale_factor=None, decimals=None, symprec=1e-5, log_level=0, ): """Return dynamical matrix. The instance of a class inherited from DynamicalMatrix will be returned depending on paramters. """ if frequency_scale_factor is None: _fc2 = fc2 else: _fc2 = fc2 * frequency_scale_factor ** 2 if nac_params is None: dm = DynamicalMatrix(supercell, primitive, _fc2, decimals=decimals) else: if "method" not in nac_params: method = "gonze" else: method = nac_params["method"] DM_cls: Union[Type[DynamicalMatrixGL], Type[DynamicalMatrixWang]] if method == "wang": DM_cls = DynamicalMatrixWang else: DM_cls = DynamicalMatrixGL dm = DM_cls( supercell, primitive, _fc2, decimals=decimals, symprec=symprec, log_level=log_level, ) dm.nac_params = nac_params return dm phonopy-2.13.1/phonopy/harmonic/dynmat_to_fc.py000066400000000000000000000400561420207747400216220ustar00rootroot00000000000000"""Transform dynamical matrix to force constants.""" # Copyright (C) 2014 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings import numpy as np from phonopy.harmonic.force_constants import distribute_force_constants_by_translations from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import ( get_primitive, get_supercell, shape_supercell_matrix, sparse_to_dense_svecs, ) from phonopy.structure.snf import SNF3x3 def get_commensurate_points(supercell_matrix): # wrt primitive cell """Commensurate q-points are returned. Parameters ---------- supercell_matrix : array_like Supercell matrix with respect to primitive cell basis vectors. shape=(3, 3), dtype=int Returns ------- commensurate_points : ndarray Commensurate points corresponding to supercell matrix. shape=(N, 3), dtype='double', order='C' where N = det(supercell_matrix) """ smat = np.array(supercell_matrix, dtype=int) rec_primitive = PhonopyAtoms( numbers=[1], scaled_positions=[[0, 0, 0]], cell=np.diag([1, 1, 1]), pbc=True ) rec_supercell = get_supercell(rec_primitive, smat.T) q_pos = rec_supercell.scaled_positions return np.array( np.where(q_pos > 1 - 1e-15, q_pos - 1, q_pos), dtype="double", order="C" ) def get_commensurate_points_in_integers(supercell_matrix): """Commensurate q-points in integer representation are returned. A set of integer representation of lattice points is transformed to the equivalent set of lattice points in fractional coordinates with respect to supercell basis vectors by integer_lattice_points / det(supercell_matrix) Parameters ---------- supercell_matrix : array_like Supercell matrix with respect to primitive cell basis vectors. shape=(3, 3) dtype=intc Returns ------- lattice_points : ndarray Integer representation of lattice points in supercell. shape=(N, 3) """ smat = np.array(supercell_matrix, dtype=int) snf = SNF3x3(smat.T) snf.run() D = snf.D.diagonal() b, c, a = np.meshgrid(range(D[1]), range(D[2]), range(D[0])) lattice_points = np.dot( np.c_[ a.ravel() * D[1] * D[2], b.ravel() * D[0] * D[2], c.ravel() * D[0] * D[1] ], snf.Q.T, ) lattice_points = np.array(lattice_points % np.prod(D), dtype="intc", order="C") return lattice_points def categorize_commensurate_points(comm_points): """Categorize integer commensurate points. Points are sorted by either q = -q + G or q != -q + G. """ N = len(comm_points) ii = [] ij = [] for i, p in enumerate(comm_points): for j, _p in enumerate(comm_points): if ((p + _p) % N == 0).all(): if i == j: ii.append(i) elif i < j: ij.append(i) break assert len(ii) + len(ij) * 2 == len(comm_points) return ii, ij def ph2fc(ph_orig, supercell_matrix): """Transform force constants in Phonopy instance to other shape. For example, ph_orig.supercell_matrix is np.diag([2, 2, 2]) and supercell_matrix is np.diag([4, 4, 4]), force constants having the later shape are returned. This is considered useful when ph_orig has non-analytical correction (NAC). The effect of this correction is included in the returned force constants. Phonons before and after this operation at commensurate points of the later supercell_matrix should agree. """ smat = shape_supercell_matrix(supercell_matrix) scell = get_supercell(ph_orig.unitcell, smat) pcell = get_primitive( scell, np.dot(np.linalg.inv(smat), ph_orig.primitive_matrix), positions_to_reorder=ph_orig.primitive.scaled_positions, ) d2f = DynmatToForceConstants(pcell, scell) ph_orig.run_qpoints(d2f.commensurate_points, with_dynamical_matrices=True) ph_dict = ph_orig.get_qpoints_dict() d2f.dynamical_matrices = ph_dict["dynamical_matrices"] d2f.run() return d2f.force_constants class DynmatToForceConstants: """Transforms eigensolutions to force constants. This is the inverse transform of force constants to eigensolutions. Eigenvalue-eigenvector pairs of dynamical matrices are transformed to force constants by this class. Optionally, dynamical matrices (not the DynamicalMatrix class instance, but the calculated matrices) can be used instead of above pairs. The eigensolutions have to be those calculated at commensurate q-points of supercell matrix. The commensurate q-points are obtained by the attribute ``commensurate_points``. This set of commensurate points can be also given by setter of it. One supposed usage is:: d2f = DynmatToForceConstants(primitive, supercell) comm_points = d2f.commensurate_points ... calculated phonons at comm_points d2f.create_dynamical_matrices(eigenvalues=eigenvalues, eigenvectors=eigenvectors) d2f.run() fc = d2f.force_constants Instead of recreating dynamical matrices from eigensolutions, dynamical matrices can be used directly as follows:: d2f = DynmatToForceConstants(primitive, supercell) comm_points = d2f.commensurate_points ... calculated phonons at comm_points d2f.dynamical_matrices = dynmat d2f.run() fc = d2f.force_constants Attributes ---------- force_constants : ndarray Calculated force constants. Only getter. Array shape depends on ``is_full_fc``. True : shape=(supercell_atoms, supercell_atoms, 3, 3) False : shape=(primitive_atoms, supercell_atoms, 3, 3) Default is True. dtype='double', order='C'. commensurate_points : ndarray Commensurate q-points of supercell matrix. shape=(det(supercell_matrix), 3), dtype='double', order='C'. dynamical_matrices : ndarray shape=(det(supercell_matrix), num_band, num_band), where num_band is 3 x number of atoms in primitive cell. dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) order='C'. """ def __init__( self, primitive, supercell, eigenvalues=None, eigenvectors=None, dynamical_matrices=None, commensurate_points=None, is_full_fc=True, ): """Init method. Parameters ---------- supercell : PhonopyAtoms Supercell, not necessarily being an instance of Supercell class. primitive : Primitive Primitive cell is_full_fc : bool This controls the matrix shape of calculated force constants. True and False give the full and compact force cosntants, respectively. The default is True. See more details in Attributes section of this class. """ self._pcell = primitive self._scell = supercell supercell_matrix = np.linalg.inv(self._pcell.primitive_matrix) supercell_matrix = np.rint(supercell_matrix).astype("intc") if commensurate_points is None: self._commensurate_points = get_commensurate_points(supercell_matrix) else: self._commensurate_points = commensurate_points svecs, multi = self._pcell.get_smallest_vectors() if self._pcell.store_dense_svecs: self._svecs = svecs self._multi = multi else: self._svecs, self._multi = sparse_to_dense_svecs(svecs, multi) self._dynmat = None self._fc = None n_s = len(self._scell) n_p = len(self._pcell) if is_full_fc: self._fc_shape = (n_s, n_s, 3, 3) else: self._fc_shape = (n_p, n_s, 3, 3) self._dtype_complex = "c%d" % (np.dtype("double").itemsize * 2) if dynamical_matrices is not None or commensurate_points is not None: warnings.warn( "Instanciation init parameters of dynamical_matrices" " and commensurate_points are deprecated. Use " "respecitve attributes.", DeprecationWarning, ) if eigenvalues is not None or eigenvectors is not None: warnings.warn( "Instanciation init parameters of eigenvalues and " "eigenvectors are deprecated. Use " "create_dynamical_matrices method.", DeprecationWarning, ) if eigenvalues is not None and eigenvectors is not None: self.create_dynamical_matrices( eigenvalues=eigenvalues, eigenvectors=eigenvectors ) elif dynamical_matrices is not None: self.dynamical_matrices = dynamical_matrices def run(self, lang="C"): """Run.""" self._fc = np.zeros(self._fc_shape, dtype="double", order="C") self._inverse_transformation(lang=lang) @property def force_constants(self): """Return force constants.""" return self._fc def get_force_constants(self): """Return force constants.""" warnings.warn("Use attribute, force_constants.", DeprecationWarning) return self.force_constants @property def commensurate_points(self): """Getter and setter of commensurate points. Returns for getter and Parameters for setter -------------------------------------------- commensurate_points : ndarray (array_like for setter) Commensurate q-points corresponding to supercell_matrix. The order has to be the same as those of eigenvalues and eigenvectors. As the default behaviour, commensurate q-points are generated unless they are given. shape=(det(supercell_matrix), 3), dtype='double', order='C' """ return self._commensurate_points @commensurate_points.setter def commensurate_points(self, comm_points): self._commensurate_points = np.array(comm_points, dtype="double", order="C") def get_commensurate_points(self): """Commensurate points in supercell with respect to primitive cell.""" warnings.warn("Use attribute, commensurate_points.", DeprecationWarning) return self.commensurate_points @property def dynamical_matrices(self): """Getter and setter of numerical matrices of dynamical matrices. dynamical_matrices : ndarray (array_like for setter) Dynamical matrices at commensurate q-points. shape=(det(supercell_matrix), num_band, num_band) dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) order='C'. where ``num_band`` is 3 x number of atoms in primitive cell. """ return self._dynmat @dynamical_matrices.setter def dynamical_matrices(self, dynmat): self._dynmat = np.array(dynmat, dtype=self._dtype_complex, order="C") def get_dynamical_matrices(self): """Return numerical matrices of dynamical matrices.""" warnings.warn("Use attribute, dynamical_matrix.", DeprecationWarning) return self.dynamical_matrices def set_dynamical_matrices(self, dynmat): """Set numerical matrices of dynamical matrices.""" warnings.warn("Use attribute, dynamical_matrix.", DeprecationWarning) self.dynamical_matrices = dynmat def create_dynamical_matrices(self, eigenvalues, eigenvectors): """Create dynamcial matrices from eigenvalues and eigenvectors pairs. Parameters ---------- eigenvalues : ndarray Phonon eigenvalues as the solution of dynamical matrices at commensurate q-points. shape=(det(supercell_matrix), num_band), dtype='double', order='C' where ``num_band`` is 3 x number of atoms in primitive cell. eigenvectors : ndarray Phonon eigenvectors as the solution of dynamical matrices at commensurate q-points. shape=(det(supercell_matrix), num_band, num_band) dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) order='C'. where ``num_band`` is 3 x number of atoms in primitive cell. """ dm = [] for eigvals, eigvecs in zip(eigenvalues, eigenvectors): dm.append(np.dot(np.dot(eigvecs, np.diag(eigvals)), eigvecs.T.conj())) self.dynamical_matrices = dm def _inverse_transformation(self, lang="C"): if lang == "C": self._c_inverse_transformation() else: self._py_inverse_transformation() if self._fc.shape[0] == self._fc.shape[1]: distribute_force_constants_by_translations( self._fc, self._pcell, self._scell ) def _c_inverse_transformation(self): import phonopy._phonopy as phonoc s2p = np.array(self._pcell.s2p_map, dtype="int_") p2p = self._pcell.p2p_map s2pp = np.array([p2p[i] for i in s2p], dtype="int_") if self._fc.shape[0] == self._fc.shape[1]: fc_index_map = np.array(self._pcell.p2s_map, dtype="int_") else: fc_index_map = np.arange(self._fc.shape[0], dtype="int_") phonoc.transform_dynmat_to_fc( self._fc, self._dynmat.view(dtype="double"), self._commensurate_points, self._svecs, self._multi, self._pcell.masses, s2pp, fc_index_map, ) def _py_inverse_transformation(self): s2p = self._pcell.s2p_map p2s = self._pcell.p2s_map p2p = self._pcell.p2p_map m = self._pcell.masses N = len(self._scell) / len(self._pcell) for p_i, s_i in enumerate(p2s): for s_j, p_j in enumerate([p2p[i] for i in s2p]): coef = np.sqrt(m[p_i] * m[p_j]) / N fc_elem = self._sum_q(p_i, s_j, p_j) * coef if self._fc.shape[0] == self._fc.shape[1]: self._fc[s_i, s_j] = fc_elem else: self._fc[p_i, s_j] = fc_elem def _sum_q(self, p_i, s_j, p_j): multi, adrs = self._multi[s_j, p_i] pos = self._svecs[adrs : (adrs + multi)] sum_q = np.zeros((3, 3), dtype=self._dtype_complex, order="C") phases = -2j * np.pi * np.dot(self._commensurate_points, pos.T) phase_factors = np.exp(phases).sum(axis=1) / multi for i, coef in enumerate(phase_factors): sum_q += ( self._dynmat[i, (p_i * 3) : (p_i * 3 + 3), (p_j * 3) : (p_j * 3 + 3)] * coef ) return sum_q.real phonopy-2.13.1/phonopy/harmonic/force_constants.py000066400000000000000000000650631420207747400223530ustar00rootroot00000000000000"""Force constants calculation.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import ( compute_permutation_for_rotation, get_smallest_vectors, ) def get_force_constants( set_of_forces, symmetry, supercell, atom_list=None, decimals=None ): """Calculate force constants from disp-force dataset.""" first_atoms = [ { "number": x.get_atom_number(), "displacement": x.get_displacement(), "forces": x.get_forces(), } for x in set_of_forces ] dataset = {"natom": supercell.get_number_of_atoms(), "first_atoms": first_atoms} force_constants = get_fc2(supercell, symmetry, dataset, atom_list=atom_list) return force_constants def get_fc2(supercell, symmetry, dataset, atom_list=None, decimals=None): """Force constants are computed. Force constants, Phi, are calculated from sets for forces, F, and atomic displacement, d: Phi = -F / d This is solved by matrix pseudo-inversion. Crystal symmetry is included when creating F and d matrices. Returns ------- ndarray Force constants[ i, j, a, b ] i: Atom index of finitely displaced atom. j: Atom index at which force on the atom is measured. a, b: Cartesian direction indices = (0, 1, 2) for i and j, respectively dtype=double shape=(len(atom_list),n_satom,3,3), """ if atom_list is None: fc_dim0 = len(supercell) else: fc_dim0 = len(atom_list) force_constants = np.zeros( (fc_dim0, len(supercell), 3, 3), dtype="double", order="C" ) # Fill force_constants[ displaced_atoms, all_atoms_in_supercell ] atom_list_done = _get_force_constants_disps( force_constants, supercell, dataset, symmetry, atom_list=atom_list ) rotations = symmetry.symmetry_operations["rotations"] lattice = np.array(supercell.cell.T, dtype="double", order="C") permutations = symmetry.atomic_permutations distribute_force_constants( force_constants, atom_list_done, lattice, rotations, permutations, atom_list=atom_list, ) if decimals: force_constants = force_constants.round(decimals=decimals) return force_constants def compact_fc_to_full_fc(phonon, compact_fc, log_level=0): """Transform compact fc to full fc.""" fc = np.zeros( (compact_fc.shape[1], compact_fc.shape[1], 3, 3), dtype="double", order="C" ) fc[phonon.primitive.p2s_map] = compact_fc distribute_force_constants_by_translations(fc, phonon.primitive, phonon.supercell) if log_level: print("Force constants were expanded to full format.") return fc def cutoff_force_constants( force_constants, supercell, primitive, cutoff_radius, symprec=1e-5 ): """Set zero to force constants outside of cutoff distance. Note ---- `force_constants` is overwritten. """ fc_shape = force_constants.shape if fc_shape[0] == fc_shape[1]: svecs, multi = get_smallest_vectors( supercell.cell, supercell.scaled_positions, supercell.scaled_positions, symprec=symprec, store_dense_svecs=primitive.store_dense_svecs, ) lattice = supercell.cell else: svecs, multi = primitive.get_smallest_vectors() lattice = primitive.cell if primitive.store_dense_svecs: _svecs = svecs[multi[:, :, 1]] else: _svecs = svecs[:, :, 0, :] min_distances = np.sqrt(np.sum(np.dot(_svecs, lattice) ** 2, axis=-1)) for i in range(fc_shape[0]): for j in range(fc_shape[1]): if min_distances[j, i] > cutoff_radius: force_constants[i, j] = 0.0 def symmetrize_force_constants(force_constants, level=1): """Symmetry force constants by translational and permutation symmetries. Note ---- Schemes of symmetrization are slightly different between C and python implementations. If these give very different results, the original force constants are not reliable anyway. Parameters ---------- force_constants: ndarray Force constants. Symmetrized force constants are overwritten. dtype=double shape=(n_satom,n_satom,3,3) primitive: Primitive Primitive cell level: int Controls the number of times the following steps repeated: 1) Subtract drift force constants along row and column 2) Average fc and fc.T """ try: import phonopy._phonopy as phonoc phonoc.perm_trans_symmetrize_fc(force_constants, level) except ImportError: for i in range(level): set_translational_invariance(force_constants) set_permutation_symmetry(force_constants) set_translational_invariance(force_constants) def symmetrize_compact_force_constants(force_constants, primitive, level=1): """Symmetry force constants by translational and permutation symmetries. Parameters ---------- force_constants: ndarray Compact force constants. Symmetrized force constants are overwritten. dtype=double shape=(n_patom,n_satom,3,3) primitive: Primitive Primitive cell level: int Controls the number of times the following steps repeated: 1) Subtract drift force constants along row and column 2) Average fc and fc.T """ s2p_map = primitive.s2p_map p2s_map = primitive.p2s_map p2p_map = primitive.p2p_map permutations = primitive.atomic_permutations s2pp_map, nsym_list = get_nsym_list_and_s2pp(s2p_map, p2p_map, permutations) try: import phonopy._phonopy as phonoc phonoc.perm_trans_symmetrize_compact_fc( force_constants, permutations, s2pp_map, p2s_map, nsym_list, level ) except ImportError: text = ( "Import error at phonoc.perm_trans_symmetrize_compact_fc. " "Corresponding pytono code is not implemented." ) raise RuntimeError(text) def distribute_force_constants( force_constants, atom_list_done, lattice, # column vectors rotations, # scaled (fractional) permutations, atom_list=None, ): """Fill force constants elements by symmetry.""" map_atoms, map_syms = _get_sym_mappings_from_permutations( permutations, atom_list_done ) rots_cartesian = np.array( [similarity_transformation(lattice, r) for r in rotations], dtype="double", order="C", ) if atom_list is None: targets = np.arange(force_constants.shape[1], dtype="intc") else: targets = np.array(atom_list, dtype="intc") import phonopy._phonopy as phonoc phonoc.distribute_fc2( force_constants, targets, rots_cartesian, permutations, np.array(map_atoms, dtype="intc"), np.array(map_syms, dtype="intc"), ) def distribute_force_constants_by_translations(fc, primitive, supercell): """Distribute compact fc data to full fc by pure translations. For example, the input fc has to be prepared in the following way in advance: fc = np.zeros((compact_fc.shape[1], compact_fc.shape[1], 3, 3), dtype='double', order='C') fc[primitive.p2s_map] = compact_fc """ s2p = primitive.s2p_map p2s = primitive.p2s_map positions = supercell.scaled_positions lattice = supercell.cell.T diff = positions - positions[p2s[0]] trans = np.array(diff[np.where(s2p == p2s[0])[0]], dtype="double", order="C") rotations = np.array( [np.eye(3, dtype="intc")] * len(trans), dtype="intc", order="C" ) permutations = primitive.atomic_permutations distribute_force_constants(fc, p2s, lattice, rotations, permutations) def solve_force_constants( force_constants, disp_atom_number, displacements, sets_of_forces, supercell, site_symmetry, symprec, atom_list=None, ): """Calculate force constants elements of pairs from an atom.""" if atom_list is None: fc_index = disp_atom_number else: fc_index = np.where(disp_atom_number == atom_list)[0] if len(fc_index) == 0: raise RuntimeError else: fc_index = fc_index[0] force_constants[fc_index] = _solve_force_constants_svd( disp_atom_number, displacements, sets_of_forces, supercell, site_symmetry, symprec, ) return None def get_positions_sent_by_rot_inv( lattice, positions, site_symmetry, symprec # column vectors ): """Return atom indices of positions sent by inverse site symmetries. Rotated_positions[rot_map] == positions. Note ---- This method is public because of being used by phono3py. """ rot_map_syms = [] for sym in site_symmetry: rot_map = compute_permutation_for_rotation( np.dot(positions, sym.T), positions, lattice, symprec ) rot_map_syms.append(rot_map) return np.array(rot_map_syms, dtype="intc", order="C") def get_rotated_displacement(displacements, site_sym_cart): """Rotate displacements by site symmetry. Note ---- This method is public because of being used by phono3py. """ rot_disps = [] for u in displacements: rot_disps.append([np.dot(sym, u) for sym in site_sym_cart]) return np.array(np.reshape(rot_disps, (-1, 3)), dtype="double", order="C") def set_tensor_symmetry( force_constants, lattice, positions, symmetry # column vectors ): """Full force constants are symmetrized using crystal symmetry. This method extracts symmetrically equivalent sets of atomic pairs and take sum of their force constants and average the sum. """ rotations = symmetry.get_symmetry_operations()["rotations"] translations = symmetry.get_symmetry_operations()["translations"] map_atoms = symmetry.get_map_atoms() symprec = symmetry.tolerance cart_rot = np.array([similarity_transformation(lattice, rot) for rot in rotations]) mapa = _get_atom_indices_by_symmetry( lattice, positions, rotations, translations, symprec ) fc_new = np.zeros_like(force_constants) indep_atoms = symmetry.get_independent_atoms() for i in indep_atoms: fc_combined = np.zeros(force_constants.shape[1:], dtype="double") num_equiv_atoms = _combine_force_constants_equivalent_atoms( fc_combined, force_constants, i, cart_rot, map_atoms, mapa ) num_sitesym = _average_force_constants_by_sitesym( fc_new, fc_combined, i, cart_rot, mapa ) assert num_equiv_atoms * num_sitesym == len(rotations) permutations = symmetry.atomic_permutations distribute_force_constants(fc_new, indep_atoms, lattice, rotations, permutations) force_constants[:] = fc_new def set_tensor_symmetry_PJ(force_constants, lattice, positions, symmetry): """Full force constants are symmetrized using crystal symmetry. This method extracts symmetrically equivalent sets of atomic pairs and take sum of their force constants and average the sum. """ rotations = symmetry.get_symmetry_operations()["rotations"] translations = symmetry.get_symmetry_operations()["translations"] symprec = symmetry.tolerance N = len(rotations) mapa = _get_atom_indices_by_symmetry( lattice, positions, rotations, translations, symprec ) cart_rot = np.array( [similarity_transformation(lattice, rot).T for rot in rotations] ) cart_rot_inv = np.array([np.linalg.inv(rot) for rot in cart_rot]) fcm = np.array( [force_constants[mapa[n], :, :, :][:, mapa[n], :, :] for n in range(N)] ) s = np.transpose( np.array( [np.dot(cart_rot[n], np.dot(fcm[n], cart_rot_inv[n])) for n in range(N)] ), (0, 2, 3, 1, 4), ) force_constants[:] = np.array(np.average(s, axis=0), dtype="double", order="C") def set_translational_invariance(force_constants): """Impose translational invariance (Python version). The type1 is quite simple implementation, which is just taking sum of the force constants in an axis and an atom index. The sum has to be zero due to the translational invariance. If the sum is not zero, this error is uniformly subtracted from force constants. """ for i in range(2): set_translational_invariance_per_index(force_constants, index=i) def set_translational_invariance_per_index(fc2, index=0): """Impose translational invariance per index (Python version).""" for i in range(fc2.shape[1 - index]): for j, k in list(np.ndindex(3, 3)): if index == 0: fc2[:, i, j, k] -= np.sum(fc2[:, i, j, k]) / fc2.shape[0] else: fc2[i, :, j, k] -= np.sum(fc2[i, :, j, k]) / fc2.shape[1] def set_permutation_symmetry(force_constants): """Enforce permutation symmetry to force constants (Python version). This is done by Phi_ij_ab = Phi_ji_ba i, j: atom index a, b: Cartesian axis index This is not necessary for harmonic phonon calculation because this condition is imposed when making dynamical matrix Hermite in dynamical_matrix.py. """ fc_copy = force_constants.copy() for i in range(force_constants.shape[0]): for j in range(force_constants.shape[1]): force_constants[i, j] = (force_constants[i, j] + fc_copy[j, i].T) / 2 def similarity_transformation(rot, mat): """Similarity transformation by R x M x R^-1.""" return np.dot(rot, np.dot(mat, np.linalg.inv(rot))) def show_drift_force_constants( force_constants, primitive=None, name="force constants", values_only=False ): """Show force constants drift.""" if force_constants.shape[0] == force_constants.shape[1]: num_atom = force_constants.shape[0] maxval1 = 0 maxval2 = 0 jk1 = [0, 0] jk2 = [0, 0] for i, j, k in list(np.ndindex((num_atom, 3, 3))): val1 = force_constants[:, i, j, k].sum() val2 = force_constants[i, :, j, k].sum() if abs(val1) > abs(maxval1): maxval1 = val1 jk1 = [j, k] if abs(val2) > abs(maxval2): maxval2 = val2 jk2 = [j, k] else: s2p_map = primitive.s2p_map p2s_map = primitive.p2s_map p2p_map = primitive.p2p_map permutations = primitive.atomic_permutations s2pp_map, nsym_list = get_nsym_list_and_s2pp(s2p_map, p2p_map, permutations) try: import phonopy._phonopy as phonoc phonoc.transpose_compact_fc( force_constants, permutations, s2pp_map, p2s_map, nsym_list ) maxval1, jk1 = _get_drift_per_index(force_constants) phonoc.transpose_compact_fc( force_constants, permutations, s2pp_map, p2s_map, nsym_list ) maxval2, jk2 = _get_drift_per_index(force_constants) except ImportError: text = ( "Import error at phonoc.tranpose_compact_fc. " "Corresponding python code is not implemented." ) raise RuntimeError(text) if values_only: text = "" else: text = "Max drift of %s: " % name text += "%f (%s%s) %f (%s%s)" % ( maxval1, "xyz"[jk1[0]], "xyz"[jk1[1]], maxval2, "xyz"[jk2[0]], "xyz"[jk2[1]], ) print(text) def get_nsym_list_and_s2pp(s2p_map, p2p_map, permutations): """Find lattice points corresponding to atoms in s2p_map. Parameters ---------- s2p_map : array_like See Primitive class. p2p_map : dict See Primitive class. permutations : ndarray See Primitive.atomic_permutations. Returns ------- s2pp : ndarray Atom indices in primitive cell that correspond to supercell atoms. shape=(num_atoms_in_supercell, ), dtype='intc' nsym_list : ndarray Pure translation indices that map atoms in supercell to those in primitive cell. shape=(num_pure_translation, ), dtype='intc' Note ---- This method is public because of being used by phono3py. """ s2pp = np.array([p2p_map[i] for i in s2p_map], dtype="intc") nsym_list = np.array( [ np.where(permutations[:, i] == target)[0][0] for i, target in enumerate(s2p_map) ], dtype="intc", ) return s2pp, nsym_list def get_harmonic_potential_energy(force_constants, displacements): """Calculate harmonic potential energy of displacements. Parameters ---------- force_constants : ndarray Full shape force constants. shape=(num_supercell_atoms, num_supercell_atoms, 3, 3), dtype='double' displacements : ndarray Displacements of atoms. shape=(num_supercell_atoms, 3) or shape=(N, num_supercell_atoms, 3), dtype='double' N in shape means number of snapshots. Returns ------- float or list of float Increase of harmonic potential energy by displacements. Note ---- This is not directly used in phonopy, but is kept useful. """ if force_constants.shape[0] != force_constants.shape[1]: raise RuntimeError("Full shape force constants are necessary.") def _get_harm_pot(fc, d): return np.dot(d, np.dot(fc, d)) / 2 n = force_constants.shape[0] fc = np.swapaxes(force_constants, 1, 2).reshape(n * 3, n * 3) if displacements.ndim == 3: return [_get_harm_pot(fc, d.ravel()) for d in displacements] elif displacements.ndim == 2: d = displacements.ravel() return _get_harm_pot(fc, d) else: raise RuntimeError("Array shape of displacements is wrong.") def _get_rotated_forces(forces_syms, site_sym_cart): rot_forces = [] for forces, sym_cart in zip(forces_syms, site_sym_cart): rot_forces.append(np.dot(forces, sym_cart.T)) return rot_forces def _get_drift_per_index(force_constants): num_atom = force_constants.shape[0] maxval = 0 jk = [0, 0] for i, j, k in list(np.ndindex((num_atom, 3, 3))): val = force_constants[i, :, j, k].sum() if abs(val) > abs(maxval): maxval = val jk = [j, k] return maxval, jk def _solve_force_constants_svd( disp_atom_number, displacements, sets_of_forces, supercell: PhonopyAtoms, site_symmetry, symprec, ): lattice = supercell.cell.T positions = supercell.scaled_positions pos_center = positions[disp_atom_number] positions -= pos_center rot_map_syms = get_positions_sent_by_rot_inv( lattice, positions, site_symmetry, symprec ) site_sym_cart = [similarity_transformation(lattice, sym) for sym in site_symmetry] rot_disps = get_rotated_displacement(displacements, site_sym_cart) inv_displacements = np.linalg.pinv(rot_disps) fc = np.zeros((len(supercell), 3, 3), dtype="double", order="C") for i in range(len(supercell)): combined_forces = [] for forces in sets_of_forces: combined_forces.append( _get_rotated_forces(forces[rot_map_syms[:, i]], site_sym_cart) ) combined_forces = np.reshape(combined_forces, (-1, 3)) fc[i] = -np.dot(inv_displacements, combined_forces) return fc def _get_force_constants_disps( force_constants, supercell, dataset, symmetry, atom_list=None ): """Calculate force constants Phi = -F / d. Force constants are obtained by one of the following algorithm. Parameters ---------- force_constants: ndarray Force constants shape=(len(atom_list),n_satom,3,3) dtype=double supercell: PhonopyAtoms Supercell dataset: dict Distplacement dataset. Forces are also stored. symmetry: Symmetry Symmetry information of supercell atom_list: list List of atom indices corresponding to the first index of force constants. None assigns all atoms in supercell. """ symprec = symmetry.tolerance disp_atom_list = np.unique([x["number"] for x in dataset["first_atoms"]]) for disp_atom_number in disp_atom_list: disps = [] sets_of_forces = [] for x in dataset["first_atoms"]: if x["number"] != disp_atom_number: continue disps.append(x["displacement"]) sets_of_forces.append(x["forces"]) site_symmetry = symmetry.get_site_symmetry(disp_atom_number) solve_force_constants( force_constants, disp_atom_number, disps, sets_of_forces, supercell, site_symmetry, symprec, atom_list=atom_list, ) return disp_atom_list def _combine_force_constants_equivalent_atoms( fc_combined, force_constants, i, cart_rot, map_atoms, mapa ): num_equiv_atoms = 0 for j, k in enumerate(map_atoms): if k != i: continue num_equiv_atoms += 1 r_i = (mapa[:, j] == i).nonzero()[0][0] for k, l in enumerate(mapa[r_i]): fc_combined[l] += similarity_transformation( cart_rot[r_i], force_constants[j, k] ) fc_combined /= num_equiv_atoms return num_equiv_atoms def _average_force_constants_by_sitesym(fc_new, fc_i, i, cart_rot, mapa): num_sitesym = 0 for r_i, mapa_r in enumerate(mapa): if mapa_r[i] != i: continue num_sitesym += 1 for j in range(fc_i.shape[0]): fc_new[i, j] += similarity_transformation( cart_rot[r_i].T, fc_i[mapa[r_i, j]] ) fc_new[i] /= num_sitesym return num_sitesym def _get_atom_indices_by_symmetry(lattice, positions, rotations, translations, symprec): # To understand this method, understanding numpy broadcasting is mandatory. K = len(positions) # positions[K, 3] # dot()[K, N, 3] where N is number of sym opts. # translation[N, 3] is added to the last two dimenstions after dot(). rpos = np.dot(positions, np.transpose(rotations, (0, 2, 1))) + translations # np.tile(rpos, (K, 1, 1, 1))[K(2), K(1), N, 3] # by adding one dimension in front of [K(1), N, 3]. # np.transpose(np.tile(rpos, (K, 1, 1, 1)), (2, 1, 0, 3))[N, K(1), K(2), 3] diff = positions - np.transpose(np.tile(rpos, (K, 1, 1, 1)), (2, 1, 0, 3)) diff -= np.rint(diff) diff = np.dot(diff, lattice.T) # m[N, K(1), K(2)] m = np.sqrt(np.sum(diff ** 2, axis=3)) < symprec # index_array[K(1), K(2)] index_array = np.tile(np.arange(K, dtype="intc"), (K, 1)) # Understanding numpy boolean array indexing (extract True elements) # mapa[N, K(1)] mapa = np.array([index_array[mr] for mr in m]) return mapa def _get_shortest_distance_in_PBC(pos_i, pos_j, reduced_bases): distances = [] for k in (-1, 0, 1): for ll in (-1, 0, 1): for m in (-1, 0, 1): diff = pos_j + np.array([k, ll, m]) - pos_i distances.append(np.linalg.norm(np.dot(diff, reduced_bases))) return np.min(distances) def _get_sym_mappings_from_permutations(permutations, atom_list_done): """Find atomic indices where force constants have not yet calculated. This can be thought of as computing 'map_atom_disp' and 'map_sym' for all atoms, except done using permutations instead of by computing overlaps. Parameters ---------- permutations : ndarray Atomic index permutation table by space group operations. shape=(operations, positions) atom_list_done : array_like Atomic indices where force constants (first index) were already calculated. Returns ------- map_atoms : ndarray Maps each atom in the full structure to its equivalent atom in atom_list_done. (each entry will be an integer found in atom_list_done) shape=(positions, ), dtype='intc' map_syms : ndarray For each atom, provides the index of a rotation that maps it into atom_list_done. (there might be more than one such rotation, but only one will be returned) (each entry will be an integer 0 <= i < num_rot) shape=(positions, ), dtype='intc' """ assert permutations.ndim == 2 num_pos = permutations.shape[1] # filled with -1 map_atoms = np.zeros((num_pos,), dtype="intc") - 1 map_syms = np.zeros((num_pos,), dtype="intc") - 1 atom_list_done = set(atom_list_done) for atom_todo in range(num_pos): for (sym_index, permutation) in enumerate(permutations): if permutation[atom_todo] in atom_list_done: map_atoms[atom_todo] = permutation[atom_todo] map_syms[atom_todo] = sym_index break else: text = ( "Input forces are not enough to calculate force constants," "or something wrong (e.g. crystal structure does not " "match)." ) raise ValueError(text) assert set(map_atoms) & set(atom_list_done) == set(map_atoms) assert -1 not in map_atoms assert -1 not in map_syms return map_atoms, map_syms phonopy-2.13.1/phonopy/interface/000077500000000000000000000000001420207747400167355ustar00rootroot00000000000000phonopy-2.13.1/phonopy/interface/__init__.py000066400000000000000000000031531420207747400210500ustar00rootroot00000000000000"""Routines for user and calculator interfaces to phonopy.""" # Copyright (C) 2019 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. phonopy-2.13.1/phonopy/interface/abinit.py000066400000000000000000000223451420207747400205630ustar00rootroot00000000000000"""Abinit calculator interface.""" # Copyright (C) 2014 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import numpy as np from phonopy.cui.settings import fracval from phonopy.file_IO import collect_forces from phonopy.interface.vasp import ( check_forces, get_drift_forces, get_scaled_positions_lines, ) from phonopy.structure.atoms import PhonopyAtoms as Atoms from phonopy.units import Bohr def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): """Parse forces from output files.""" hook = "cartesian forces (eV/Angstrom)" is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) f = open(filename) abinit_forces = collect_forces(f, num_atoms, hook, [1, 2, 3]) if check_forces(abinit_forces, num_atoms, filename, verbose=verbose): drift_force = get_drift_forces( abinit_forces, filename=filename, verbose=verbose ) force_sets.append(np.array(abinit_forces) - drift_force) else: is_parsed = False if is_parsed: return force_sets else: return [] def read_abinit(filename): """Read crystal structure.""" with open(filename) as f: abinit_in = AbinitIn(f.readlines()) tags = abinit_in.get_variables() acell = tags["acell"] rprim = tags["rprim"].T scalecart = tags["scalecart"] lattice = rprim * acell if scalecart is not None: for i in range(3): lattice[i] *= scalecart[i] if tags["xcart"] is not None: pos_bohr = np.transpose(tags["xcart"]) positions = np.dot(np.linalg.inv(lattice), pos_bohr).T elif tags["xangst"] is not None: pos_bohr = np.transpose(tags["xangst"]) / Bohr positions = np.dot(np.linalg.inv(lattice), pos_bohr).T elif tags["xred"] is not None: positions = tags["xred"] numbers = [tags["znucl"][x - 1] for x in tags["typat"]] return Atoms(numbers=numbers, cell=lattice.T, scaled_positions=positions) def write_abinit(filename, cell): """Write cell to file.""" with open(filename, "w") as f: f.write(get_abinit_structure(cell)) def write_supercells_with_displacements( supercell, cells_with_displacements, ids, pre_filename="supercell", width=3 ): """Write supercells with displacements to files.""" write_abinit("%s.in" % pre_filename, supercell) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}.in".format( i, pre_filename=pre_filename, width=width ) write_abinit(filename, cell) def get_abinit_structure(cell): """Return abinit structure in text.""" znucl = [] numbers = cell.get_atomic_numbers() for n in numbers: if n not in znucl: znucl.append(n) typat = [] for n in numbers: typat.append(znucl.index(n) + 1) lines = "" lines += "natom %d\n" % len(numbers) lines += "typat\n" lines += (" %d" * len(typat) + "\n") % tuple(typat) lines += "ntypat %d\n" % len(znucl) lines += ("znucl" + " %d" * len(znucl) + "\n") % tuple(znucl) lines += "acell 1 1 1\n" lines += "rprim\n" lines += ((" % 20.16f" * 3 + "\n") * 3) % tuple(cell.get_cell().ravel()) lines += "xred\n" lines += get_scaled_positions_lines(cell.get_scaled_positions()) return lines class AbinitIn: """Class to create Abinit input file.""" def __init__(self, lines): """Init method.""" self._set_methods = { "acell": self._set_acell, "natom": self._set_natom, "ntypat": self._set_ntypat, "rprim": self._set_rprim, "typat": self._set_typat, "scalecart": self._set_scalecart, "xangst": self._set_xangst, "xcart": self._set_xcart, "xred": self._set_xred, "znucl": self._set_znucl, } self._tags = { "acell": None, "natom": None, "ntypat": None, "rprim": None, "typat": None, "scalecart": None, "xangst": None, "xcart": None, "xred": None, "znucl": None, } self._values = None self._collect(lines) def get_variables(self): """Return tags.""" return self._tags def _collect(self, lines): elements = {} tag = None for line_tmp in lines: line = line_tmp.replace("!", "#").split("#")[0] for val in [x.lower() for x in line.split()]: if val in self._set_methods: tag = val elements[tag] = [] elif tag is not None: elements[tag].append(val) for tag in ["natom", "ntypat"]: if tag not in elements: print("%s is not found in the input file." % tag) sys.exit(1) for tag in elements: self._values = elements[tag] if tag == "natom" or tag == "ntypat": self._set_methods[tag]() for tag in elements: self._values = elements[tag] if tag != "natom" and tag != "ntypat": self._set_methods[tag]() def _get_numerical_values(self, char_string, num_type="float"): m = 1 if "*" in char_string: m = int(char_string.split("*")[0]) str_val = char_string.split("*")[1] else: m = 1 str_val = char_string if num_type == "float": a = fracval(str_val) else: a = int(str_val) return [a] * m def _set_acell(self): acell = [] for val in self._values: if len(acell) >= 3: if len(val) >= 6: if val[:6] == "angstr": for i in range(3): acell[i] /= Bohr break acell += self._get_numerical_values(val) self._tags["acell"] = acell[:3] def _set_natom(self): self._tags["natom"] = int(self._values[0]) def _set_ntypat(self): self._tags["ntypat"] = int(self._values[0]) def _set_rprim(self): rprim = [] for val in self._values: rprim += self._get_numerical_values(val) if len(rprim) >= 9: break self._tags["rprim"] = np.reshape(rprim[:9], (3, 3)) def _set_scalecart(self): scalecart = [] for val in self._values: scalecart += self._get_numerical_values(val) if len(scalecart) >= 3: break self._tags["scalecart"] = np.array(scalecart[:3]) def _set_typat(self): typat = [] natom = self._tags["natom"] for val in self._values: typat += self._get_numerical_values(val, num_type="int") if len(typat) >= natom: break self._tags["typat"] = typat[:natom] def _set_xangst(self): self._set_x_tags("xangst") def _set_xcart(self): self._set_x_tags("xcart") def _set_xred(self): self._set_x_tags("xred") def _set_x_tags(self, tagname): xtag = [] natom = self._tags["natom"] for val in self._values: xtag += self._get_numerical_values(val) if len(xtag) >= natom * 3: break self._tags[tagname] = np.reshape(xtag[: natom * 3], (-1, 3)) def _set_znucl(self): znucl = [] ntypat = self._tags["ntypat"] for val in self._values: znucl += self._get_numerical_values(val, num_type="int") if len(znucl) >= ntypat: break self._tags["znucl"] = znucl[:ntypat] phonopy-2.13.1/phonopy/interface/aims.py000066400000000000000000000174031420207747400202450ustar00rootroot00000000000000"""FHIaims calculator interface.""" # FHIaims.py - IO routines for phonopy-FHI-aims # methods compatible with the corresponding ones from ase.io.aims # only minimal subset of functionality required within phonopy context is implemented # # Copyright (C) 2009-2011 Joerg Meyer (jm) # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. # # Modified 2020 by Florian Knoop import sys import numpy as np from phonopy.interface.vasp import check_forces, get_drift_forces from phonopy.structure.atoms import PhonopyAtoms as Atoms # FK 2018/07/19 def lmap(func, lis): """Python2/3 compatibility. replace map(int, list) with lmap(int, list) that always returns a list instead of an iterator. Otherwise conflicts with np.array in python3. """ return list(map(func, lis)) def read_aims(filename): """Read FHI-aims geometry files in phonopy context.""" lines = open(filename, "r").readlines() cell = [] is_frac = [] positions = [] symbols = [] magmoms = [] for line in lines: fields = line.split() if not len(fields): continue if fields[0] == "lattice_vector": vec = lmap(float, fields[1:4]) cell.append(vec) elif fields[0][0:4] == "atom": if fields[0] == "atom": frac = False elif fields[0] == "atom_frac": frac = True pos = lmap(float, fields[1:4]) sym = fields[4] is_frac.append(frac) positions.append(pos) symbols.append(sym) magmoms.append(None) # implicitly assuming that initial_moments line adhere to FHI-aims geometry.in # specification, i.e. two subsequent initial_moments lines do not occur # if they do, the value specified in the last line is taken here - without # any warning elif fields[0] == "initial_moment": magmoms[-1] = float(fields[1]) for (n, frac) in enumerate(is_frac): if frac: pos = [ sum([positions[n][ll] * cell[ll][i] for ll in range(3)]) for i in range(3) ] positions[n] = pos if None in magmoms: atoms = Atoms(cell=cell, symbols=symbols, positions=positions) else: atoms = Atoms(cell=cell, symbols=symbols, positions=positions, magmoms=magmoms) return atoms def write_aims(filename, atoms): """Write FHI-aims geometry files in phonopy context.""" lines = "" lines += "# geometry.in for FHI-aims \n" lines += "# | generated by phonopy.FHIaims.write_aims() \n" lattice_vector_line = "lattice_vector " + "%16.16f " * 3 + "\n" for vec in atoms.get_cell(): lines += lattice_vector_line % tuple(vec) N = atoms.get_number_of_atoms() atom_line = "atom " + "%16.16f " * 3 + "%s \n" positions = atoms.get_positions() symbols = atoms.get_chemical_symbols() initial_moment_line = "initial_moment %16.6f\n" magmoms = atoms.get_magnetic_moments() for n in range(N): lines += atom_line % (tuple(positions[n]) + (symbols[n],)) if magmoms is not None: lines += initial_moment_line % magmoms[n] with open(filename, "w") as f: f.write(lines) class Atoms_with_forces(Atoms): """Hack to phonopy.atoms to maintain ASE compatibility also for forces.""" def get_forces(self): """Return forces.""" return self.forces def read_aims_output(filename): """Read aims output. Read FHI-aims output and return geometry, energy and forces from last self-consistency iteration. """ lines = open(filename, "r").readlines() ll = 0 N = 0 while ll < len(lines): line = lines[ll] if "| Number of atoms" in line: N = int(line.split()[5]) elif "| Unit cell:" in line: cell = [] for i in range(3): ll += 1 vec = lmap(float, lines[ll].split()[1:4]) cell.append(vec) elif ("Atomic structure:" in line) or ("Updated atomic structure:" in line): if "Atomic structure:" in line: i_sym = 3 i_pos_min = 4 i_pos_max = 7 elif "Updated atomic structure:" in line: i_sym = 4 i_pos_min = 1 i_pos_max = 4 ll += 1 symbols = [] positions = [] for n in range(N): ll += 1 fields = lines[ll].split() sym = fields[i_sym] pos = lmap(float, fields[i_pos_min:i_pos_max]) symbols.append(sym) positions.append(pos) elif "Total atomic forces" in line: forces = [] for i in range(N): ll += 1 force = lmap(float, lines[ll].split()[-3:]) forces.append(force) ll += 1 atoms = Atoms_with_forces(cell=cell, symbols=symbols, positions=positions) atoms.forces = forces return atoms def write_supercells_with_displacements( supercell, cells_with_disps, ids, pre_filename="geometry.in", width=3 ): """Write perfect supercell and supercells with displacements. Args: supercell: perfect supercell cells_with_disps: supercells with displaced atoms filename: root-filename """ # original cell write_aims(pre_filename + ".supercell", supercell) # displaced cells for i, cell in zip(ids, cells_with_disps): filename = "{pre_filename}-{0:0{width}}".format( i, pre_filename=pre_filename, width=width ) write_aims(filename, cell) def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): """Parse the forces from output files in ``forces_filenames``.""" is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) atoms = read_aims_output(filename) forces = atoms.forces if check_forces(forces, num_atoms, filename, verbose=verbose): drift_force = get_drift_forces(forces, filename=filename, verbose=verbose) force_sets.append(np.array(forces) - drift_force) else: is_parsed = False if is_parsed: return force_sets else: return [] phonopy-2.13.1/phonopy/interface/alm.py000066400000000000000000000252121420207747400200620ustar00rootroot00000000000000"""ALM force constants interface.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import numpy as np def get_fc2( supercell, primitive, displacements, forces, atom_list=None, options=None, log_level=0, ): """Calculate fc2 using ALM.""" p2s_map = primitive.p2s_map is_compact_fc = atom_list is not None and (atom_list == p2s_map).all() fc2 = run_alm( supercell, primitive, displacements, forces, 1, is_compact_fc=is_compact_fc, options=options, log_level=log_level, )[0] if not is_compact_fc and atom_list is not None: fc2 = np.array(fc2[atom_list], dtype="double", order="C") return fc2 def run_alm( supercell, primitive, displacements, forces, maxorder, is_compact_fc=False, options=None, log_level=0, ): """Calculate force constants of arbitrary-order using ALM.""" fcs = None # This is returned. lattice = supercell.cell positions = supercell.scaled_positions numbers = supercell.numbers natom = len(numbers) p2s_map = primitive.p2s_map p2p_map = primitive.p2p_map alm_options = _update_options(options) num_elems = len(np.unique(numbers)) if log_level: print( "---------------------------------" " ALM start " "--------------------------------" ) print( "ALM is a non-trivial force constants calculator. " "Please cite the paper:" ) print("T. Tadano and S. Tsuneyuki, " "J. Phys. Soc. Jpn. 87, 041015 (2018).") print("ALM is developed at https://github.com/ttadano/ALM by T. " "Tadano.") if log_level == 1: print("Increase log-level to watch detailed ALM log.") if "norder" in alm_options: _maxorder = alm_options["norder"] elif "maxorder" in alm_options: _maxorder = alm_options["maxorder"] else: _maxorder = maxorder shape = (_maxorder, num_elems, num_elems) cutoff_radii = -np.ones(shape, dtype="double") if alm_options["cutoff"] is not None: if len(alm_options["cutoff"]) == 1: cutoff_radii[:] = alm_options["cutoff"][0] elif np.prod(shape) == len(alm_options["cutoff"]): cutoff_radii[:] = np.reshape(alm_options["cutoff"], shape) else: raise RuntimeError("Cutoff is not properly set.") _disps, _forces, df_msg = _slice_displacements_and_forces( displacements, forces, alm_options["ndata"], alm_options["nstart"], alm_options["nend"], ) if log_level > 1: print("") print(" ndata: %d" % len(displacements)) for key, val in alm_options.items(): if val is not None: print(" %s: %s" % (key, val)) print("") print(" " + "-" * 67) if log_level > 0: log_level_alm = log_level - 1 else: log_level_alm = 0 try: from alm import ALM, optimizer_control_data_types except ImportError: raise ImportError("ALM python module was not found.") with ALM(lattice, positions, numbers) as alm: if log_level > 0: if alm_options["cutoff"] is not None: for i in range(_maxorder): if _maxorder > 1: print("fc%d" % (i + 2)) print( ("cutoff" + " %6s" * num_elems) % tuple(alm.kind_names.values()) ) for r, kn in zip(cutoff_radii[i], alm.kind_names.values()): print((" %-3s" + " %6.2f" * num_elems) % ((kn,) + tuple(r))) if df_msg is not None: print(df_msg) if log_level > 1: print("") sys.stdout.flush() alm.output_filename_prefix = alm_options["output_filename_prefix"] alm.verbosity = log_level_alm alm.define( _maxorder, cutoff_radii=cutoff_radii, nbody=alm_options["nbody"], symmetrization_basis=alm_options["symmetrization_basis"], ) alm.displacements = _disps alm.forces = _forces # Mainly for elastic net (or lasso) regression optcontrol = {} for key in optimizer_control_data_types: if key in alm_options: optcontrol[key] = alm_options[key] if optcontrol: alm.optimizer_control = optcontrol if "cross_validation" in optcontrol and optcontrol["cross_validation"] > 0: alm.optimize(solver=alm_options["solver"]) optcontrol["cross_validation"] = 0 optcontrol["l1_alpha"] = alm.cv_l1_alpha alm.optimizer_control = optcontrol alm.optimize(solver=alm_options["solver"]) fcs = _extract_fc_from_alm( alm, natom, maxorder, is_compact_fc, p2s_map=p2s_map, p2p_map=p2p_map ) if log_level: print( "----------------------------------" " ALM end " "---------------------------------" ) return fcs def _update_options(fc_calculator_options): """Set ALM options with appropriate data types. fc_calculator_options : str This string should be written such as follows: "solver = dense, cutoff = 5" This string is parsed as collection of settings that are separated by comma ','. Each setting has the format of 'option = value'. The value is cast to have its appropriate data type for ALM in this method. """ try: from alm import optimizer_control_data_types except ImportError: raise ImportError("ALM python module was not found.") # Default settings. alm_options = { "solver": "dense", "ndata": None, "nstart": None, "nend": None, "nbody": None, "cutoff": None, "symmetrization_basis": "Lattice", "output_filename_prefix": None, } if fc_calculator_options is not None: alm_option_types = { "cutoff": np.double, "maxorder": int, "norder": int, "ndata": int, "nstart": int, "nend": int, "nbody": np.intc, "output_filename_prefix": str, "solver": str, "symmetrization_basis": str, } alm_option_types.update(optimizer_control_data_types) for option_str in fc_calculator_options.split(","): key, val = [x.strip() for x in option_str.split("=")[:2]] if key.lower() in alm_option_types: if alm_option_types[key.lower()] is np.double: option_value = np.array( [float(x) for x in val.split()], dtype="double" ) elif alm_option_types[key.lower()] is np.intc: option_value = np.array([int(x) for x in val.split()], dtype="intc") else: option_value = alm_option_types[key.lower()](val) alm_options[key] = option_value return alm_options def _slice_displacements_and_forces(d, f, ndata, nstart, nend): msg = None if ndata is not None: _d = d[:ndata] _f = f[:ndata] msg = "Number of displacement supercells: %d" % ndata elif nstart is not None and nend is not None: _d = d[nstart - 1 : nend] _f = f[nstart - 1 : nend] msg = "Supercell index range: %d - %d" % (nstart, nend) else: return d, f, None return ( np.array(_d, dtype="double", order="C"), np.array(_f, dtype="double", order="C"), msg, ) def _extract_fc_from_alm( alm, natom, maxorder, is_compact_fc, p2s_map=None, p2p_map=None ): # Harmonic: order=1, 3rd: order=2, ... fcs = [] for order in range(1, maxorder + 1): fc = None p2s_map_alm = alm.getmap_primitive_to_supercell()[0] if ( is_compact_fc and len(p2s_map_alm) == len(p2s_map) and (p2s_map_alm == p2s_map).all() ): fc_shape = (len(p2s_map),) + (natom,) * order + (3,) * (order + 1) fc = np.zeros(fc_shape, dtype="double", order="C") for fc_elem, indices in zip( *alm.get_fc(order, mode="origin", permutation=1) ): v = indices // 3 c = indices % 3 selection = (p2p_map[v[0]],) + tuple(v[1:]) + tuple(c) fc[selection] = fc_elem if fc is None: if is_compact_fc: atom_list = p2s_map else: atom_list = np.arange(natom, dtype=int) fc_shape = (len(atom_list),) + (natom,) * order + (3,) * (order + 1) fc = np.zeros(fc_shape, dtype="double", order="C") for fc_elem, indices in zip(*alm.get_fc(order, mode="all", permutation=1)): v = indices // 3 idx = np.where(atom_list == v[0])[0] if len(idx) > 0: c = indices % 3 selection = (idx[0],) + tuple(v[1:]) + tuple(c) fc[selection] = fc_elem fcs.append(fc) return fcs phonopy-2.13.1/phonopy/interface/calculator.py000066400000000000000000000700121420207747400214400ustar00rootroot00000000000000"""Routines to handle various calculator interfaces.""" # Copyright (C) 2014 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import os from argparse import ArgumentParser import numpy as np import yaml from phonopy.interface.phonopy_yaml import PhonopyYaml from phonopy.interface.vasp import sort_positions_by_symbols from phonopy.structure.cells import determinant from phonopy.structure.dataset import get_displacements_and_forces from phonopy.units import ( AbinitToTHz, Bohr, CastepToTHz, CP2KToTHz, CrystalToTHz, DftbpToTHz, ElkToTHz, FleurToTHz, Hartree, PwscfToTHz, Rydberg, SiestaToTHz, TurbomoleToTHz, VaspToTHz, Wien2kToTHz, ) calculator_info = { "abinit": {"option": {"name": "--abinit", "help": "Invoke Abinit mode"}}, "aims": {"option": {"name": "--aims", "help": "Invoke FHI-aims mode"}}, "cp2k": {"option": {"name": "--cp2k", "help": "Invoke CP2K mode"}}, "crystal": {"option": {"name": "--crystal", "help": "Invoke CRYSTAL mode"}}, "dftbp": {"option": {"name": "--dftb+", "help": "Invoke dftb+ mode"}}, "elk": {"option": {"name": "--elk", "help": "Invoke elk mode"}}, "qe": {"option": {"name": "--qe", "help": "Invoke Quantum espresso (QE) mode"}}, "siesta": {"option": {"name": "--siesta", "help": "Invoke Siesta mode"}}, "turbomole": {"option": {"name": "--turbomole", "help": "Invoke TURBOMOLE mode"}}, "vasp": {"option": {"name": "--vasp", "help": "Invoke Vasp mode"}}, "wien2k": {"option": {"name": "--wien2k", "help": "Invoke Wien2k mode"}}, "castep": {"option": {"name": "--castep", "help": "Invoke CASTEP mode"}}, "fleur": {"option": {"name": "--fleur", "help": "Invoke Fleur mode"}}, } def add_arguments_of_calculators(parser: ArgumentParser, calculator_info): """Add options of calculators to ArgumentParser class instance.""" for calculator in calculator_info: option = calculator_info[calculator]["option"] parser.add_argument( option["name"], dest="%s_mode" % calculator, action="store_true", default=False, help=option["help"], ) def get_interface_mode(args_dict): """Return calculator name. The calculator name is obtained from command option arguments where argparse is used. The argument attribute name has to be "{calculator}_mode". Then this method returns "{calculator}". """ for calculator in calculator_info: mode = "%s_mode" % calculator if mode in args_dict and args_dict[mode]: return calculator return None def convert_crystal_structure(filename_in, interface_in, filename_out, interface_out): """Convert crystal structures between different calculator interfaces.""" cell, _ = read_crystal_structure(filename=filename_in, interface_mode=interface_in) units_in = get_default_physical_units(interface_in) units_out = get_default_physical_units(interface_out) factor = units_in["distance_to_A"] / units_out["distance_to_A"] cell.cell = cell.cell * factor write_crystal_structure(filename_out, cell, interface_mode=interface_out) def write_crystal_structure( filename, cell, interface_mode=None, optional_structure_info=None ): """Write crystal structure to file in each calculator format. filename : str, optional File name to be used to write out the crystal structure. cell : PhonopyAtoms Crystal structure interface_mode : str, optional Calculator interface such as 'vasp', 'qe', ... Default is None, that is equivalent to 'vasp'. optional_structure_info : tuple, optional Information returned by the method ``read_crystal_structure``. See the docstring. Default is None. """ if interface_mode is None or interface_mode == "vasp": import phonopy.interface.vasp as vasp vasp.write_vasp(filename, cell) elif interface_mode == "abinit": import phonopy.interface.abinit as abinit abinit.write_abinit(filename, cell) elif interface_mode == "qe": import phonopy.interface.qe as qe pp_filenames = optional_structure_info[1] qe.write_pwscf(filename, cell, pp_filenames) elif interface_mode == "wien2k": import phonopy.interface.wien2k as wien2k _, npts, r0s, rmts = optional_structure_info wien2k.write_wein2k(filename, cell, npts, r0s, rmts) elif interface_mode == "elk": import phonopy.interface.elk as elk sp_filenames = optional_structure_info[1] elk.write_elk(filename, cell, sp_filenames) elif interface_mode == "siesta": import phonopy.interface.siesta as siesta atypes = optional_structure_info[1] siesta.write_siesta(filename, cell, atypes) elif interface_mode == "cp2k": import phonopy.interface.cp2k as cp2k _, tree = optional_structure_info cp2k.write_cp2k_by_filename(filename, cell, tree) elif interface_mode == "crystal": import phonopy.interface.crystal as crystal conv_numbers = optional_structure_info[1] crystal.write_crystal(filename, cell, conv_numbers) elif interface_mode == "dftbp": import phonopy.interface.dftbp as dftbp dftbp.write_dftbp(filename, cell) elif interface_mode == "turbomole": import phonopy.interface.turbomole as turbomole turbomole.write_turbomole(filename, cell) elif interface_mode == "aims": import phonopy.interface.aims as aims aims.write_aims(filename, cell) elif interface_mode == "castep": import phonopy.interface.castep as castep castep.write_castep(filename, cell) elif interface_mode == "fleur": import phonopy.interface.fleur as fleur speci, restlines = optional_structure_info fleur.write_fleur(filename, cell, speci, 1, restlines) else: raise RuntimeError("No calculator interface was found.") def write_supercells_with_displacements( interface_mode, supercell, cells_with_disps, optional_structure_info, displacement_ids=None, zfill_width=3, additional_info=None, ): """Write supercell with displacements to files in each calculator format. interface_mode : str Calculator interface such as 'vasp', 'qe', ... supercell : Supercell Supercell. cells_with_disps : list of PhonopyAtoms Supercells with displacements. optional_structure_info : tuple Information returned by the method ``read_crystal_structure``. See the docstring. displacements_ids : array_like or None, optional Integer 1d array with the length of cells_with_disps, containing numbers to be assigned to the supercells with displacements. Default is None, which gives [1, 2, 3, ...]. zfill_width : int, optional Supercell numbers are filled by zeros from the left with the digits as given, which results in 001, 002, ..., when zfill_width=3. additional_info : dict or None, optional Any information expected to be given to writers of calculators. Default is None. """ if displacement_ids is None: ids = np.arange(len(cells_with_disps), dtype=int) + 1 else: ids = displacement_ids args = (supercell, cells_with_disps, ids) kwargs = {"width": zfill_width} if "pre_filename" in additional_info: kwargs["pre_filename"] = additional_info["pre_filename"] if interface_mode is None or interface_mode == "vasp": import phonopy.interface.vasp as vasp vasp.write_supercells_with_displacements(*args, **kwargs) write_magnetic_moments(supercell, sort_by_elements=True) elif interface_mode == "abinit": import phonopy.interface.abinit as abinit abinit.write_supercells_with_displacements(*args, **kwargs) elif interface_mode == "qe": import phonopy.interface.qe as qe pp_filenames = optional_structure_info[1] qe_args = args + (pp_filenames,) qe.write_supercells_with_displacements(*qe_args, **kwargs) write_magnetic_moments(supercell, sort_by_elements=False) elif interface_mode == "wien2k": import phonopy.interface.wien2k as wien2k unitcell_filename, npts, r0s, rmts = optional_structure_info N = abs(determinant(additional_info["supercell_matrix"])) w2k_args = args + (npts, r0s, rmts, N) if "pre_filename" not in kwargs: kwargs["pre_filename"] = unitcell_filename wien2k.write_supercells_with_displacements(*w2k_args, **kwargs) elif interface_mode == "elk": import phonopy.interface.elk as elk sp_filenames = optional_structure_info[1] elk_args = args + (sp_filenames,) elk.write_supercells_with_displacements(*elk_args, **kwargs) elif interface_mode == "siesta": import phonopy.interface.siesta as siesta atypes = optional_structure_info[1] sst_args = args + (atypes,) siesta.write_supercells_with_displacements(*sst_args, **kwargs) elif interface_mode == "cp2k": import phonopy.interface.cp2k as cp2k cp2k_args = args + (optional_structure_info,) cp2k.write_supercells_with_displacements(*cp2k_args, **kwargs) elif interface_mode == "crystal": import phonopy.interface.crystal as crystal if additional_info is None: kwargs["template_file"] = "TEMPLATE" else: kwargs["template_file"] = additional_info.get("template_file", "TEMPLATE") conv_numbers = optional_structure_info[1] N = abs(determinant(additional_info["supercell_matrix"])) cst_args = args + (conv_numbers, N) crystal.write_supercells_with_displacements(*cst_args, **kwargs) elif interface_mode == "dftbp": import phonopy.interface.dftbp as dftbp dftbp.write_supercells_with_displacements(*args, **kwargs) elif interface_mode == "turbomole": import phonopy.interface.turbomole as turbomole turbomole.write_supercells_with_displacements(*args, **kwargs) elif interface_mode == "aims": import phonopy.interface.aims as aims aims.write_supercells_with_displacements(*args, **kwargs) elif interface_mode == "castep": import phonopy.interface.castep as castep castep.write_supercells_with_displacements(*args, **kwargs) elif interface_mode == "fleur": import phonopy.interface.fleur as fleur speci = optional_structure_info[1] restlines = optional_structure_info[2] N = abs(determinant(additional_info["supercell_matrix"])) fleur_args = args + (speci, N, restlines) fleur.write_supercells_with_displacements(*fleur_args, **kwargs) else: raise RuntimeError("No calculator interface was found.") def write_magnetic_moments(cell, sort_by_elements=False): """Write MAGMOM.""" magmoms = cell.magnetic_moments if magmoms is not None: if sort_by_elements: (_, _, _, sort_list) = sort_positions_by_symbols( cell.symbols, cell.scaled_positions ) else: sort_list = range(cell.get_number_of_atoms()) with open("MAGMOM", "w") as w: w.write(" MAGMOM = ") for i in sort_list: w.write("%f " % magmoms[i]) w.write("\n") w.close() def read_crystal_structure( filename=None, interface_mode=None, chemical_symbols=None, phonopy_yaml_cls=None ): """Return crystal structure from file in each calculator format. Parameters ---------- filename : str, optional Filename that contains cell structure information. Default is None. The predetermined filename for each interface_mode is used. interface_mode : str, optional This is used to recognize the file format. Default is None, which is equivalent to 'vasp' mode. chemical_symbols : list of str, optional This is only used for 'vasp' mode. VASP POSCAR file format can be written without chemical symbol information. With this option, chemical symbols can be given. phonopy_yaml_cls : PhonopyYaml, optional This brings PhonopyYaml-like class dependent parameters. Here, currently only the default filenames are provided by this. Returns ------- tuple (Unit cell in PhonopyAtoms, optional_structure_info in tuple) The optional_structure_info is given by a tuple. The first element of it is the unit cell file name for which the unit cell data are read, and the rest is dependent on calculator interface. """ if interface_mode == "phonopy_yaml": if phonopy_yaml_cls is None: return _read_phonopy_yaml(filename, PhonopyYaml) else: return _read_phonopy_yaml(filename, phonopy_yaml_cls) if filename is None: cell_filename = get_default_cell_filename(interface_mode) if not os.path.isfile(cell_filename): return None, (cell_filename, "(default file name)") else: cell_filename = filename if not os.path.isfile(cell_filename): return None, (cell_filename,) if interface_mode is None or interface_mode == "vasp": from phonopy.interface.vasp import read_vasp if chemical_symbols is None: unitcell = read_vasp(cell_filename) else: unitcell = read_vasp(cell_filename, symbols=chemical_symbols) return unitcell, (cell_filename,) elif interface_mode == "abinit": from phonopy.interface.abinit import read_abinit unitcell = read_abinit(cell_filename) return unitcell, (cell_filename,) elif interface_mode == "qe": from phonopy.interface.qe import read_pwscf unitcell, pp_filenames = read_pwscf(cell_filename) return unitcell, (cell_filename, pp_filenames) elif interface_mode == "wien2k": from phonopy.interface.wien2k import parse_wien2k_struct unitcell, npts, r0s, rmts = parse_wien2k_struct(cell_filename) return unitcell, (cell_filename, npts, r0s, rmts) elif interface_mode == "elk": from phonopy.interface.elk import read_elk unitcell, sp_filenames = read_elk(cell_filename) return unitcell, (cell_filename, sp_filenames) elif interface_mode == "siesta": from phonopy.interface.siesta import read_siesta unitcell, atypes = read_siesta(cell_filename) return unitcell, (cell_filename, atypes) elif interface_mode == "cp2k": from phonopy.interface.cp2k import read_cp2k unitcell, config_tree = read_cp2k(cell_filename) return unitcell, (cell_filename, config_tree) elif interface_mode == "crystal": from phonopy.interface.crystal import read_crystal unitcell, conv_numbers = read_crystal(cell_filename) return unitcell, (cell_filename, conv_numbers) elif interface_mode == "dftbp": from phonopy.interface.dftbp import read_dftbp unitcell = read_dftbp(cell_filename) return unitcell, (cell_filename,) elif interface_mode == "turbomole": from phonopy.interface.turbomole import read_turbomole unitcell = read_turbomole(cell_filename) return unitcell, (cell_filename,) elif interface_mode == "aims": from phonopy.interface.aims import read_aims unitcell = read_aims(cell_filename) return unitcell, (cell_filename,) elif interface_mode == "castep": from phonopy.interface.castep import read_castep unitcell = read_castep(cell_filename) return unitcell, (cell_filename,) elif interface_mode == "fleur": from phonopy.interface.fleur import read_fleur unitcell, speci, restlines = read_fleur(cell_filename) return unitcell, (cell_filename, speci, restlines) else: raise RuntimeError("No calculator interface was found.") def get_default_cell_filename(interface_mode): """Return default filename of unit cell structure of each calculator.""" if interface_mode is None or interface_mode == "vasp": return "POSCAR" elif interface_mode in ("abinit", "qe"): return "unitcell.in" elif interface_mode == "wien2k": return "case.struct" elif interface_mode == "elk": return "elk.in" elif interface_mode == "siesta": return "input.fdf" elif interface_mode == "cp2k": return "unitcell.inp" elif interface_mode == "crystal": return "crystal.o" elif interface_mode == "dftbp": return "geo.gen" elif interface_mode == "turbomole": return "control" elif interface_mode == "aims": return "geometry.in" elif interface_mode in ("castep"): return "unitcell.cell" elif interface_mode == "fleur": return "fleur.in" else: return None def get_default_supercell_filename(interface_mode): """Return default filename of supercell structure of each calculator.""" if interface_mode == "phonopy_yaml": return "phonopy_disp.yaml" elif interface_mode is None or interface_mode == "vasp": return "SPOSCAR" elif interface_mode in ("abinit", "elk", "qe", "fleur"): return "supercell.in" elif interface_mode == "wien2k": return "case.structS" elif interface_mode == "siesta": return "supercell.fdf" elif interface_mode == "cp2k": # CP2K interface generates filenames based on original project name return None elif interface_mode == "crystal": return None # supercell.ext can not be parsed by crystal interface. elif interface_mode == "dftbp": return "geo.genS" elif interface_mode == "turbomole": return None # TURBOMOLE interface generates directories with inputs elif interface_mode == "aims": return "geometry.in.supercell" elif interface_mode in ("castep"): return "supercell.cell" else: return None def get_default_displacement_distance(interface_mode): """Return default displacement distance of each calculator.""" if interface_mode in ( "wien2k", "abinit", "elk", "qe", "siesta", "turbomole", "fleur", ): displacement_distance = 0.02 else: # default or vasp, crystal, cp2k displacement_distance = 0.01 return displacement_distance def get_default_physical_units(interface_mode=None): """Return physical units of eachi calculator. Physical units: energy, distance, atomic mass, force, force constants vasp : eV, angstrom, AMU, eV/angstrom, eV/angstrom^2 wien2k : Ry, au(=borh), AMU, mRy/au, mRy/au^2 abinit : hartree, au, AMU, eV/angstrom, eV/angstrom.au elk : hartree, au, AMU, hartree/au, hartree/au^2 qe : Ry, au, AMU, Ry/au, Ry/au^2 siesta : eV, au, AMU, eV/Angstroem, eV/angstrom.au CRYSTAL : eV, angstrom, AMU, eV/Angstroem, eV/angstrom^2 DFTB+ : hartree, au, AMU hartree/au, hartree/au^2 TURBOMOLE : hartree, au, AMU, hartree/au, hartree/au^2 CP2K : hartree, angstrom, AMU, hartree/au, hartree/angstrom.au FHI-aims : eV, angstrom, AMU, eV/angstrom, eV/angstrom^2 castep : eV, angstrom, AMU, eV/angstrom, eV/angstrom^2 fleur : hartree, au, AMU, hartree/au, hartree/au^2 units['force_constants_unit'] is used in the 'get_force_constant_conversion_factor' method. """ units = { "factor": None, "nac_factor": None, "distance_to_A": None, "force_to_eVperA": None, "force_constants_unit": None, "length_unit": None, } if interface_mode is None or interface_mode in ("vasp", "aims"): units["factor"] = VaspToTHz units["nac_factor"] = Hartree * Bohr units["distance_to_A"] = 1.0 units["force_constants_unit"] = "eV/angstrom^2" units["length_unit"] = "angstrom" elif interface_mode == "abinit": units["factor"] = AbinitToTHz units["nac_factor"] = Hartree / Bohr units["distance_to_A"] = Bohr units["force_constants_unit"] = "eV/angstrom.au" units["length_unit"] = "au" elif interface_mode == "qe": units["factor"] = PwscfToTHz units["nac_factor"] = 2.0 units["distance_to_A"] = Bohr units["force_to_eVperA"] = Rydberg / Bohr units["force_constants_unit"] = "Ry/au^2" units["length_unit"] = "au" elif interface_mode == "wien2k": units["factor"] = Wien2kToTHz units["nac_factor"] = 2000.0 units["distance_to_A"] = Bohr units["force_constants_unit"] = "mRy/au^2" units["length_unit"] = "au" elif interface_mode == "elk": units["factor"] = ElkToTHz units["nac_factor"] = 1.0 units["distance_to_A"] = Bohr units["force_constants_unit"] = "hartree/au^2" units["length_unit"] = "au" elif interface_mode == "siesta": units["factor"] = SiestaToTHz units["nac_factor"] = Hartree / Bohr units["distance_to_A"] = Bohr units["force_constants_unit"] = "eV/angstrom.au" units["length_unit"] = "au" elif interface_mode == "cp2k": units["factor"] = CP2KToTHz units["nac_factor"] = None # not implemented units["distance_to_A"] = 1.0 units["force_constants_unit"] = "hartree/angstrom.au" units["length_unit"] = "angstrom" elif interface_mode == "crystal": units["factor"] = CrystalToTHz units["nac_factor"] = Hartree * Bohr units["distance_to_A"] = 1.0 units["force_constants_unit"] = "eV/angstrom^2" units["length_unit"] = "angstrom" elif interface_mode == "dftbp": units["factor"] = DftbpToTHz units["nac_factor"] = Hartree * Bohr units["distance_to_A"] = Bohr units["force_constants_unit"] = "hartree/au^2" units["length_unit"] = "au" elif interface_mode == "turbomole": units["factor"] = TurbomoleToTHz units["nac_factor"] = 1.0 units["distance_to_A"] = Bohr units["force_to_eVperA"] = Hartree / Bohr units["force_constants_unit"] = "hartree/au^2" units["length_unit"] = "au" elif interface_mode == "castep": units["factor"] = CastepToTHz units["nac_factor"] = Hartree * Bohr units["distance_to_A"] = 1.0 units["force_constants_unit"] = "eV/angstrom^2" units["length_unit"] = "angstrom" elif interface_mode == "fleur": units["factor"] = FleurToTHz units["nac_factor"] = 1.0 units["distance_to_A"] = Bohr units["force_constants_unit"] = "hartree/au^2" units["length_unit"] = "au" return units def get_force_sets( interface_mode, num_atoms, force_filenames, verbose=True, ): """Read calculator output files and parse force sets. Note ---- Wien2k output is treated by ``get_force_sets_wien2k``. """ if interface_mode is None or interface_mode == "vasp": from phonopy.interface.vasp import parse_set_of_forces elif interface_mode == "abinit": from phonopy.interface.abinit import parse_set_of_forces elif interface_mode == "qe": from phonopy.interface.qe import parse_set_of_forces elif interface_mode == "elk": from phonopy.interface.elk import parse_set_of_forces elif interface_mode == "siesta": from phonopy.interface.siesta import parse_set_of_forces elif interface_mode == "cp2k": from phonopy.interface.cp2k import parse_set_of_forces elif interface_mode == "crystal": from phonopy.interface.crystal import parse_set_of_forces elif interface_mode == "dftbp": from phonopy.interface.dftbp import parse_set_of_forces elif interface_mode == "turbomole": from phonopy.interface.turbomole import parse_set_of_forces elif interface_mode == "aims": from phonopy.interface.aims import parse_set_of_forces elif interface_mode == "castep": from phonopy.interface.castep import parse_set_of_forces elif interface_mode == "fleur": from phonopy.interface.fleur import parse_set_of_forces else: return [] force_sets = parse_set_of_forces(num_atoms, force_filenames, verbose=verbose) return force_sets def get_force_sets_wien2k( force_filenames, supercell, disp_dataset, wien2k_P1_mode=False, symmetry_tolerance=None, verbose=False, ): """Read Wien2k output files and parse force sets.""" from phonopy.interface.wien2k import parse_set_of_forces disps, _ = get_displacements_and_forces(disp_dataset) force_sets = parse_set_of_forces( disps, force_filenames, supercell, wien2k_P1_mode=wien2k_P1_mode, symmetry_tolerance=symmetry_tolerance, verbose=verbose, ) return force_sets def get_force_constant_conversion_factor(unit, interface_mode): """Return unit conversion factor of force constants.""" _unit = unit.replace("Angstrom", "angstrom") # for backward compatibility interface_default_units = get_default_physical_units(interface_mode) default_unit = interface_default_units["force_constants_unit"] factor_to_eVperA2 = { "eV/angstrom^2": 1, "eV/angstrom.au": 1 / Bohr, "Ry/au^2": Rydberg / Bohr ** 2, "mRy/au^2": Rydberg / Bohr ** 2 / 1000, "hartree/au^2": Hartree / Bohr ** 2, "hartree/angstrom.au": Hartree / Bohr, } if default_unit not in factor_to_eVperA2: msg = "Force constant conversion for %s unit is not implemented." raise NotImplementedError(msg) if default_unit != _unit: factor = factor_to_eVperA2[_unit] / factor_to_eVperA2[default_unit] return factor else: return 1.0 def _read_phonopy_yaml(filename, phonopy_yaml_cls): cell_filename = _get_cell_filename(filename, phonopy_yaml_cls) if cell_filename is None: return None, (None, None) phpy = phonopy_yaml_cls() try: phpy.read(cell_filename) except TypeError: # yaml.load returns str: File format seems not YAML. return None, (cell_filename, None) except yaml.parser.ParserError: return None, (cell_filename, None) cell = phpy.unitcell return cell, (cell_filename, phpy) def _get_cell_filename(filename, phonopy_yaml_cls): cell_filename = None for fname in (filename,) + phonopy_yaml_cls.default_filenames: if fname and os.path.isfile(fname): cell_filename = fname break return cell_filename phonopy-2.13.1/phonopy/interface/castep.py000066400000000000000000000224431420207747400205730ustar00rootroot00000000000000"""CASTEP calculator interface.""" # Copyright (C) 2014 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import numpy as np from phonopy.interface.vasp import check_forces, get_drift_forces from phonopy.structure.atoms import PhonopyAtoms as Atoms from phonopy.structure.symmetry import Symmetry # Castep output contains blank lines surrounded by astericks which should be ignored. # This is not implemented in collect_forces() function from file_IO module. # Below is the reimplementation of the collect_forces() function for Castep with # only one new variable skipafterhook. Setting this variable to zero (default value) # is equivalent to original collect_forces() function. def collect_forces_castep(f, num_atom, hook, force_pos, word=None, skipafterhook=0): """Collect forces from CASTEP output.""" for line in f: if hook in line: break if skipafterhook > 0: for i in range(skipafterhook): f.readline() forces = [] for line in f: if line.strip() == "": continue if word is not None: if word not in line: continue elems = line.split() if len(elems) > force_pos[2]: try: forces.append([float(elems[i]) for i in force_pos]) except ValueError: forces = [] break else: return False if len(forces) == num_atom: break return forces def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): """Parse forces from output files.""" hook = "Cartesian components (eV/A)" # skipafterhook = 3 is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) f = open(filename) castep_forces = collect_forces_castep( f, num_atoms, hook, [3, 4, 5], skipafterhook=3 ) if check_forces(castep_forces, num_atoms, filename, verbose=verbose): drift_force = get_drift_forces( castep_forces, filename=filename, verbose=verbose ) force_sets.append(np.array(castep_forces) - drift_force) else: is_parsed = False if is_parsed: return force_sets else: return [] def read_castep(filename): """Read crystal structure.""" f_castep = open(filename) castep_in = CastepIn(f_castep.readlines()) f_castep.close() tags = castep_in.get_tags() # 1st stage is to create Atoms object ignoring Spin polarization. General case. cell = Atoms( cell=tags["lattice_vectors"], symbols=tags["atomic_species"], scaled_positions=tags["coordinates"], ) # Analyse spin states and add data to Atoms instance "cell" if ones exist magmoms = tags["magnetic_moments"] if magmoms is not None: # Print out symmetry information for magnetic cases # Original code from structure/symmetry.py symmetry = Symmetry(cell, symprec=1e-5) print( "CASTEP-interface: Magnetic structure, " "number of operations without spin: %d" % len(symmetry.get_symmetry_operations()["rotations"]) ) print( "CASTEP-interface: Spacegroup without spin: %s" % symmetry.get_international_table() ) cell.set_magnetic_moments(magmoms) symmetry = Symmetry(cell, symprec=1e-5) print( "CASTEP-interface: Magnetic structure, number of operations with spin: %d" % len(symmetry.get_symmetry_operations()["rotations"]) ) print("") return cell def write_castep(filename, cell): """Write cell to file.""" with open(filename, "w") as f: f.write(get_castep_structure(cell)) def write_supercells_with_displacements( supercell, cells_with_displacements, ids, pre_filename="supercell", width=3 ): """Write supercells with displacements to files.""" write_castep("%s.cell" % pre_filename, supercell) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}.cell".format( i, pre_filename=pre_filename, width=width ) write_castep(filename, cell) def get_castep_structure(cell): """Return CASTEP structure in text.""" lines = "" lines += "%BLOCK LATTICE_CART\n" lines += ((" % 20.16f" * 3 + "\n") * 3) % tuple(cell.get_cell().ravel()) lines += "%ENDBLOCK LATTICE_CART\n\n" lines += "%BLOCK POSITIONS_FRAC\n" magmoms = cell.get_magnetic_moments() for i in range(len(cell.get_chemical_symbols())): atpos = "".join("% 12.10f " % ap for ap in cell.get_scaled_positions()[i]) # Spin polarized case if (magmoms is not None) and (magmoms[i] != 0.0): lines += "".join( "%2s %s spin=% 5.2f\n" % (cell.get_chemical_symbols()[i], atpos, magmoms[i]) ) # No spin ordering else: lines += "".join("%2s %s\n" % (cell.get_chemical_symbols()[i], atpos)) lines += "%ENDBLOCK POSITIONS_FRAC\n\n" return lines class CastepIn: """Class to create CASTEP input file.""" def __init__(self, lines): """Init method.""" self._tags = { "lattice_vectors": None, "atomic_species": None, "coordinates": None, "magnetic_moments": None, } self._values = None self._collect(lines) def get_tags(self): """Return tags.""" return self._tags def _collect(self, lines): magmoms = [] # numspins = 0 units = 1.0 # Angstrom units lattvecs = [] aspecies = [] coords = [] isSpinPol = 0 # Read cell parameters for line in lines: if "%BLOCK LATTICE_CART" in line.upper(): indx = lines.index(line) for i in range(indx + 1, len(lines)): if "ENDBLOCK" in lines[i].upper(): break if "BOHR" in lines[i].upper(): # The lattice vector units is Bohr. Convertion needed. units = 0.529177211 elif len(lines[i].split()) >= 3: lattvecs.append( [(float(lines[i].split()[j]) * units) for j in range(3)] ) # Read atomic positions for line in lines: if "%BLOCK POSITIONS_FRAC" in line.upper(): indx = lines.index(line) for i in range(indx + 1, len(lines)): if "ENDBLOCK" in lines[i].upper(): break if len(lines[i].split()) >= 3: aspecies.append(lines[i].split()[0]) coords.append([float(lines[i].split()[j]) for j in (1, 2, 3)]) # If there is magmetic spin if (len(lines[i].split()) > 4) and ("SPIN" in lines[i].upper()): magmoms.append( float(lines[i].upper().split("SPIN")[1].split("=")[1]) ) isSpinPol = 1 else: magmoms.append(0.0) # Set magnetic tags if the structure with magnetic order if isSpinPol > 0: self._tags["magnetic_moments"] = magmoms if len(lattvecs) == 3 and len(aspecies) > 0 and len(aspecies) == len(coords): self._tags["lattice_vectors"] = lattvecs self._tags["atomic_species"] = aspecies self._tags["coordinates"] = coords else: print("CASTEP-interface: Error parsing CASTEP .cell file") # ---------------------------------------------------------------------- phonopy-2.13.1/phonopy/interface/cif.py000066400000000000000000000071371420207747400200600ustar00rootroot00000000000000"""Tests for CIF tools.""" # Copyright (C) 2016 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. from phonopy.structure.cells import get_angles, get_cell_parameters def write_cif_P1(cell, U_cif=None, filename=None): """Write P1 symmetry CIF file.""" if filename: with open(filename, "w") as w: w.write(get_cif_P1(cell, U_cif=U_cif)) def get_cif_P1(cell, U_cif=None): """Return P1 symmetry CIF text.""" a, b, c = get_cell_parameters(cell.cell) alpha, beta, gamma = get_angles(cell.cell) cif = """data_crystal_structure_P1 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _cell_length_a %.5f _cell_length_b %.5f _cell_length_c %.5f _cell_angle_alpha %.5f _cell_angle_beta %.5f _cell_angle_gamma %.5f _cell_volume %.5f _cell_formula_units_Z 1 loop_ _space_group_symop_operation_xyz x,y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy\n""" % ( a, b, c, alpha, beta, gamma, cell.get_volume(), ) symbols = [] for s, p in zip(cell.get_chemical_symbols(), cell.get_scaled_positions()): symbols.append(s) cif += "%-7s%2s %10.5f%10.5f%10.5f 1.00000\n" % ( s + "%d" % symbols.count(s), s, p[0], p[1], p[2], ) if U_cif is not None: aniso_U = """loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12\n""" cif += aniso_U symbols = [] for i, s in enumerate(cell.get_chemical_symbols()): symbols.append(s) m = U_cif[i] vals = (m[0, 0], m[1, 1], m[2, 2], m[1, 2], m[0, 2], m[0, 1]) cif += "%6s %10.5f %10.5f %10.5f %10.5f %10.5f %10.5f\n" % ( (s + "%d" % symbols.count(s),) + vals ) return cif phonopy-2.13.1/phonopy/interface/cp2k.py000066400000000000000000000235221420207747400201520ustar00rootroot00000000000000"""CP2K calculator interface.""" # vim: set fileencoding=utf-8 : # Copyright (C) 2017-2019 Tiziano Müller # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. from __future__ import print_function import sys from fractions import Fraction from os import path import numpy as np from phonopy.file_IO import iter_collect_forces from phonopy.interface.vasp import check_forces, get_drift_forces from phonopy.structure.atoms import PhonopyAtoms, symbol_map def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): """Parse forces from output files.""" force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) forces = iter_collect_forces( filename, num_atoms, "# Atom Kind Element", [3, 4, 5] ) if not check_forces(forces, num_atoms, filename, verbose=verbose): return [] # if one file is invalid, the whole thing is broken drift_force = get_drift_forces(forces, filename=filename, verbose=verbose) force_sets.append(np.array(forces) - drift_force) return force_sets def read_cp2k(filename): """Read crystal structure.""" from cp2k_input_tools.parser import CP2KInputParser with open(filename) as fhandle: parser = CP2KInputParser() tree = parser.parse(fhandle) try: subsys = tree["+force_eval"][0]["+subsys"] cp2k_cell = subsys["+cell"] except IndexError: raise RuntimeError( "could not find a FORCE_EVAL/SUBSYS/CELL section in the given " "CP2K input file" ) if len(tree["+force_eval"]) > 1: raise NotImplementedError( "the given CP2K input file contains multiple FORCE_EVAL sections, " "which is not (yet) supported" ) # CP2K can get its cell information in two ways: # - A, B, C: cell vectors # - ABC: scaling of cell vectors, ALPHA_BETA_GAMMA: angles between the cell vectors # We'll parse either of them, but only write A, B, C if "a" in cp2k_cell: # unit vectors given unit_cell = np.array( [ cp2k_cell["a"], cp2k_cell["b"], cp2k_cell["c"], ] ) elif "abc" in cp2k_cell: # length of unit vectors given if "alpha_beta_gamma" in cp2k_cell: # if we also have the angles, construct the cell alpha, beta, gamma = cp2k_cell.pop("alpha_beta_gamma") cos_alpha = np.cos(alpha) cos_beta = np.cos(beta) cos_gamma = np.cos(gamma) sin_gamma = np.sin(gamma) unit_cell = np.array( [ [1.0, 0.0, 0.0], [cos_gamma, sin_gamma, 0.0], [ cos_beta, (cos_alpha - cos_gamma * cos_beta) / sin_gamma, np.sqrt( 1.0 - cos_beta ** 2 - ((cos_alpha - cos_gamma * cos_beta) / sin_gamma) ** 2 ), ], ] ) else: unit_cell = np.eye(3) a, b, c = cp2k_cell.pop( "abc" ) # remove them from the tree since we pass it along unit_cell[0, :] *= a unit_cell[1, :] *= b unit_cell[2, :] *= c if "+cell_ref" in cp2k_cell: print("WARNING: the &CELL_REF section must be manually adjusted") cp2k_coord = subsys["+coord"] numbers = [] positions = [] for coordline in cp2k_coord["*"]: # coordinates are a series of strings according to the CP2K schema fields = coordline.split() numbers += [symbol_map[fields[0]]] # positions can also be fractions positions += [[float(Fraction(f)) for f in fields[1:4]]] if cp2k_coord.get("scaled", False): # the keyword can be unavailable, true or false return ( PhonopyAtoms(numbers=numbers, cell=unit_cell, scaled_positions=positions), tree, ) else: return ( PhonopyAtoms(numbers=numbers, cell=unit_cell, positions=positions), tree, ) def write_supercells_with_displacements( supercell, cells_with_displacements, ids, optional_structure_info, pre_filename="supercell", width=3, ): """Write supercells with displacements to files.""" orig_fname, tree = optional_structure_info fbase, fext = path.splitext(orig_fname) pbase = tree["+global"]["project_name"] supercell_ref_name = "{}-supercell{}".format(fbase, fext) with open(supercell_ref_name, "w") as fhandle: fhandle.write( """\ # Generated by Phonopy, based on {fname} # Original configuration with the generated supercell for comparison """.format( fname=orig_fname ) ) write_cp2k(fhandle, "{}-{}".format(pbase, pre_filename), supercell, tree) for i, cell in zip(ids, cells_with_displacements): suffix = "{pre_filename}-{0:0{width}}".format( i, pre_filename=pre_filename, width=width ) with open("{}-{}{}".format(fbase, suffix, fext), "w") as fhandle: fhandle.write( """\ # Generated by Phonopy, based on {fname} # Merged configuration with displacements """.format( fname=orig_fname ) ) write_cp2k(fhandle, "{}-{}".format(pbase, suffix), cell, tree) def write_cp2k_by_filename(filename, cell, tree, header=None): """Wrap write_cp2k to write an arbitrary unit cell. Note ---- This method is written by Atsushi Togo to use at phonopy.interface.calculator.write_crystal_structure. I am not a user of cp2k and this method can be wrongly written. Please rewrite if somebody who knows well about cp2k input. """ fbase, fext = path.splitext(filename) pbase = tree["+global"]["project_name"] project_name = "{}-{}".format(pbase, fbase) if header is None: _header = "# Generated by Phonopy\n" else: _header = header with open(filename, "w") as w: w.write(_header) write_cp2k(w, project_name, cell, tree) def write_cp2k(fhandle, project_name, atoms, tree): """Merge the new the atoms structure with the configuration tree to a new CP2K input file. :param fhandle: open file handle to which the routine will write to :param project_name: the project name to use (CP2K uses that as prefix for generated files)i :param atoms: the Atoms objects to use :param tree: the configuration tree as returned from CP2KInputParser """ from cp2k_input_tools.generator import CP2KInputGenerator generator = CP2KInputGenerator() tree["+global"]["run_type"] = "ENERGY_FORCE" tree["+global"]["project_name"] = project_name force_eval = tree["+force_eval"][0] subsys = force_eval["+subsys"] # if the original input contained scaled positions, continue with scaled positions if subsys["+coord"].get("scaled", False): cp2k_coord = { "scaled": True, "*": [ "{sym} {x} {y} {z}".format(sym=sym, x=coord[0], y=coord[1], z=coord[2]) for sym, coord in zip( atoms.get_chemical_symbols(), atoms.get_scaled_positions() ) ], } # ... otherwise use absolute positions else: cp2k_coord = { "*": [ "{sym} {x} {y} {z}".format(sym=sym, x=coord[0], y=coord[1], z=coord[2]) for sym, coord in zip( atoms.get_chemical_symbols(), atoms.get_positions() ) ], } subsys["+cell"]["a"] = list(atoms.get_cell()[0]) subsys["+cell"]["b"] = list(atoms.get_cell()[1]) subsys["+cell"]["c"] = list(atoms.get_cell()[2]) subsys["+cell"]["periodic"] = "XYZ" # anything else does not make much sense subsys["+coord"] = cp2k_coord # overwriting the coordinates if "+print" not in force_eval: force_eval["+print"] = {} if "+forces" not in force_eval["+print"]: force_eval["+print"]["+forces"] = {} force_eval["+print"]["+forces"][ "filename" ] = "forces" # uses the project name as base with 'forces' as suffix for line in generator.line_iter(tree): fhandle.write("{line}\n".format(line=line)) phonopy-2.13.1/phonopy/interface/crystal.py000066400000000000000000000314741420207747400210010ustar00rootroot00000000000000"""CRYSTAL calculator interface.""" # Copyright (C) 2016 Antti J. Karttunen (antti.j.karttunen@iki.fi) # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import numpy as np from phonopy.file_IO import iter_collect_forces from phonopy.interface.vasp import check_forces, get_drift_forces from phonopy.structure.atoms import PhonopyAtoms as Atoms from phonopy.structure.symmetry import Symmetry from phonopy.units import Bohr, Hartree def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): """Parse forces from output files.""" hook = "ATOM X Y Z" force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) crystal_forces = iter_collect_forces(filename, num_atoms, hook, [2, 3, 4]) if check_forces(crystal_forces, num_atoms, filename, verbose=verbose): is_parsed = True drift_force = get_drift_forces( crystal_forces, filename=filename, verbose=verbose ) # Convert forces Hartree / Bohr -> eV / Angstrom # This avoids confusion with the units. CRYSTAL uses Angstroms for # coordinates, but Hartree / Bohr for forces. This would lead in mixed # units hartree / (Angstrom * Bohr) for force constants, requiring # additional tweaks for unit conversions in other parts of the code force_sets.append( np.multiply(np.array(crystal_forces) - drift_force, Hartree / Bohr) ) else: is_parsed = False if is_parsed: return force_sets else: return [] def read_crystal(filename): """Read crystal structure.""" f_crystal = open(filename) crystal_in = CrystalIn(f_crystal.readlines()) f_crystal.close() tags = crystal_in.get_tags() cell = Atoms( cell=tags["lattice_vectors"], symbols=tags["atomic_species"], scaled_positions=tags["coordinates"], ) magmoms = tags["magnetic_moments"] if magmoms is not None: # Print out symmetry information for magnetic cases # Original code from structure/symmetry.py symmetry = Symmetry(cell, symprec=1e-5) print( "CRYSTAL-interface: Magnetic structure, " "number of operations without spin: %d" % len(symmetry.get_symmetry_operations()["rotations"]) ) print( "CRYSTAL-interface: Spacegroup without spin: %s" % symmetry.get_international_table() ) cell.set_magnetic_moments(magmoms) symmetry = Symmetry(cell, symprec=1e-5) print( "CRYSTAL-interface: Magnetic structure, number of operations with spin: %d" % len(symmetry.get_symmetry_operations()["rotations"]) ) print("") return cell, tags["conv_numbers"] def write_crystal( filename, cell, conv_numbers, template_file="TEMPLATE", write_symmetry=False ): """Write cell to file.""" # Write geometry in EXTERNAL file (fort.34) f_ext = open(filename + ".ext", "w") f_ext.write(get_crystal_structure(cell, conv_numbers, write_symmetry)) f_ext.close() # Create input file (filename.d12) lines = "Created by Phonopy CRYSTAL interface\n" lines += "EXTERNAL\n" lines += "ENDGEOM\n" # If template_file exists, insert it at this point try: f_template = open(template_file) lines += f_template.read() f_template.close() except IOError: lines += "***** Insert basis sets and parameters here *****\n" lines += "TOLDEE\n" lines += "10\n" # For magnetic structures, create ATOMSPIN entry # Only spins != 0 are written magmoms = cell.get_magnetic_moments() if magmoms is not None: atomspins = "" N_spins = 0 for i in range(0, len(magmoms)): if magmoms[i] != 0: N_spins += 1 atomspins += "%d %d " % (i + 1, magmoms[i]) lines += "ATOMSPIN\n" lines += "%d\n" % N_spins lines += atomspins + "\n" lines += "GRADCAL\n" lines += "END\n" # Write the input file f_inputfile = open(filename + ".d12", "w") f_inputfile.writelines(lines) f_inputfile.close() def write_supercells_with_displacements( supercell, cells_with_displacements, ids, conv_numbers, num_unitcells_in_supercell, pre_filename="supercell", width=3, template_file="TEMPLATE", ): """Write supercells with displacements to files.""" convnum_super = [] for i in conv_numbers: for j in range(num_unitcells_in_supercell): convnum_super.append(i) # Currently, symmetry is not used by default # It can be turned on by creating a file called CRY_SYM try: f = open("CRY_SYM") use_symmetry = True f.close() except IOError: use_symmetry = False if use_symmetry: print( "CRYSTAL-interface: WARNING: Symmetry enabled in EXTERNAL files.\n" " Check the supercells very carefully, some spacegroups do not work " "(e.g. R-3m)\n" " Non-displaced supercell is always written without symmetry" ) write_crystal( pre_filename, supercell, convnum_super, template_file, write_symmetry=False ) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}".format( i, pre_filename=pre_filename, width=width ) write_crystal( filename, cell, convnum_super, template_file, write_symmetry=use_symmetry ) def get_crystal_structure(cell, conv_numbers, write_symmetry=False): """Return CRYSTAL structure in text.""" lattice = cell.get_cell() positions = cell.get_positions() # Create and EXTERNAL file (fort.34) # Dimensionality, centring, crystal type lines = "3 1 1\n" # Cartesian components of the lattice vectors for lattvec in lattice: lines += ("%12.8f" * 3 + "\n") % tuple(lattvec) # Symmetry operators if write_symmetry: symmetry = Symmetry(cell, symprec=1e-5) rotations = symmetry.get_symmetry_operations()["rotations"] translations = symmetry.get_symmetry_operations()["translations"] N_symmops = 0 symmlines = "" for i in range(0, len(rotations)): N_symmops += 1 for j in range(0, 3): symmlines += (" %5.2f" * 3 + "\n") % tuple(rotations[i][j]) symmlines += (" %5.2f" * 3 + "\n") % tuple(translations[i]) lines += "%d\n" % N_symmops lines += symmlines else: lines += "1\n" lines += " 1.00 0.00 0.00\n" lines += " 0.00 1.00 0.00\n" lines += " 0.00 0.00 1.00\n" lines += " 0.00 0.00 0.00\n" # Number of atoms in the unit cell (asymmetric unit) lines += ("%d\n") % len(positions) # Conventional atomic number and cartesian coordinates of the atoms for i, pos in zip(conv_numbers, positions): lines += (" %d " + "%16.12f" * 3 + "\n") % (i, pos[0], pos[1], pos[2]) return lines class CrystalIn: """Class to create CRYSTAL input file.""" def __init__(self, lines): """Init method.""" # conv_numbers = CRYSTAL conventional atomic number mapping: # 'Ge' -> 32 or 'Ge' -> 232 self._tags = { "lattice_vectors": None, "atomic_species": None, "coordinates": None, "magnetic_moments": None, "conv_numbers": None, } self._values = None self._collect(lines) def get_tags(self): """Return tags.""" return self._tags def _collect(self, lines): # Reads a CRYSTAL output file (lattice vectors, conventional atomic numbers, # fractional atomic positions). # - For optimization outputs, the final geometry in the file is read. # - Dielectric tensor and effective Born charges can be read with script # phonopy-crystal-born # - If ATOMSPIN keyword is present, magnetic moments are read from it magmoms = [] atomspins = [] numspins = 0 ll = 0 while ll < len(lines): line = lines[ll] if "PRIMITIVE CELL - CENTRING CODE" in line: aspecies = [] coords = [] convnum = [] ll += 4 # ATOMS IN THE ASYMMETRIC UNIT 2 - ATOMS IN THE UNIT CELL: 6 N_atoms = int(lines[ll].split()[12]) ll += 3 # 1 T 22 TI 4.721218104494E-21 3.307446203077E-21 1.413771901417E-21 # noqa E501 for atom in range(0, N_atoms): atomdata = lines[ll].split() aspecies.append(atomdata[3].capitalize()) coords.append([float(x) for x in atomdata[4:7]]) convnum.append(int(atomdata[2])) ll += 1 elif "DIRECT LATTICE VECTORS CARTESIAN COMPONENTS" in line: lattvecs = [] ll += 2 # X Y Z for lattvec in range(1, 4): lattvecs.append([float(x) for x in lines[ll].split()]) ll += 1 elif "ATOMSPIN" in line: # Read ATOMSPIN, and save the magnetic moments for later parsing # (not all necessary information is available at this point) # All spins must be entered on one line! # ATOMSPIN # 8 # 1 1 2 1 3 -1 4 -1 5 1 6 1 7 -1 8 -1 ll += 1 numspins = int(lines[ll]) ll += 1 atomspins = [int(x) for x in lines[ll].split()] ll += 1 ll += 1 # while l < len(lines) if ( len(lattvecs) == 3 and len(aspecies) > 0 and len(aspecies) == len(coords) and len(aspecies) == len(convnum) ): self._tags["lattice_vectors"] = lattvecs self._tags["atomic_species"] = aspecies self._tags["coordinates"] = coords self._tags["conv_numbers"] = convnum else: print("CRYSTAL-interface: Error parsing CRYSTAL output file") # Set magnetic moments if numspins > 0: # Initialize all moments to zero magmoms = [0] * N_atoms if numspins * 2 == len(atomspins): for i in range(0, numspins): atomnum = atomspins[i * 2] - 1 magmom = atomspins[i * 2 + 1] magmoms[atomnum] = magmom self._tags["magnetic_moments"] = magmoms print( "CRYSTAL-interface: Following magnetic moments " "have been read from ATOMSPIN entry:" ) print(magmoms) else: print( "CRYSTAL-interface: Invalid ATOMSPIN entry, " "magnetic moments have not been set" ) else: print("") if __name__ == "__main__": cell, conv_numbers = read_crystal(sys.argv[1]) symmetry = Symmetry(cell) print("# %s" % symmetry.get_international_table()) print(get_crystal_structure(cell, conv_numbers)) phonopy-2.13.1/phonopy/interface/dftbp.py000066400000000000000000000150111420207747400204040ustar00rootroot00000000000000"""DFTB+ calculator interface.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import numpy as np from phonopy.file_IO import collect_forces from phonopy.interface.vasp import check_forces, get_drift_forces from phonopy.structure.atoms import Atoms from phonopy.units import dftbpToBohr def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): """Parse forces from output files.""" hook = "forces :real:2:" is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) f = open(filename) dftbp_forces = collect_forces(f, num_atoms, hook, [0, 1, 2]) if check_forces(dftbp_forces, num_atoms, filename, verbose=verbose): drift_force = get_drift_forces( dftbp_forces, filename=filename, verbose=verbose ) force_sets.append(np.array(dftbp_forces) - drift_force) else: is_parsed = False if is_parsed: return force_sets else: return [] # # read dftbp-files # def read_dftbp(filename): """Read DFTB+ structure files in gen format. Parameters ---------- filename: name of the gen-file to be read Returns ------- atoms: an object of the phonopy.Atoms class, representing the structure found in filename """ infile = open(filename, "r") lines = infile.readlines() # remove any comments for ss in lines: if ss.strip().startswith("#"): lines.remove(ss) natoms = int(lines[0].split()[0]) symbols = lines[1].split() if lines[0].split()[1].lower() == "f": is_scaled = True scale_pos = 1 scale_latvecs = dftbpToBohr else: is_scaled = False scale_pos = dftbpToBohr scale_latvecs = dftbpToBohr # assign positions and expanded symbols positions = [] expaned_symbols = [] for ii in range(2, natoms + 2): lsplit = lines[ii].split() expaned_symbols.append(symbols[int(lsplit[1]) - 1]) positions.append([float(ss) * scale_pos for ss in lsplit[2:5]]) # origin is ignored, may be used in future # origin = [float(ss) for ss in lines[natoms + 2].split()] # assign coords of unitcell cell = [] for ii in range(natoms + 3, natoms + 6): lsplit = lines[ii].split() cell.append([float(ss) * scale_latvecs for ss in lsplit[:3]]) cell = np.array(cell) if is_scaled: atoms = Atoms(symbols=expaned_symbols, cell=cell, scaled_positions=positions) else: atoms = Atoms(symbols=expaned_symbols, cell=cell, positions=positions) return atoms # # write dftb+ .gen-file # def get_reduced_symbols(symbols): """Reduce expanded list of symbols. Parameters ---------- symbols: list containing any chemical symbols as often as the atom appears in the structure. Returns ------- reduced_symbols: any symbols appears only once. """ reduced_symbols = [] for ss in symbols: if not (ss in reduced_symbols): reduced_symbols.append(ss) return reduced_symbols def write_dftbp(filename, atoms): """Write DFTB+ readable, gen-formatted structure files. Parameters ---------- filename: name of the gen-file to be written atoms: object containing information about structure """ scale_pos = dftbpToBohr lines = "" # 1. line, use absolute positions natoms = atoms.get_number_of_atoms() lines += str(natoms) lines += " S \n" # 2. line expaned_symbols = atoms.get_chemical_symbols() symbols = get_reduced_symbols(expaned_symbols) lines += " ".join(symbols) + "\n" atom_numbers = [] for ss in expaned_symbols: atom_numbers.append(symbols.index(ss) + 1) positions = atoms.get_positions() / scale_pos for ii in range(natoms): pos = positions[ii] pos_str = "{:3d} {:3d} {:20.15f} {:20.15f} {:20.15f}\n".format( ii + 1, atom_numbers[ii], pos[0], pos[1], pos[2] ) lines += pos_str # origin arbitrary lines += "0.0 0.0 0.0\n" cell = atoms.get_cell() / scale_pos for ii in range(3): cell_str = "{:20.15f} {:20.15f} {:20.15f}\n".format( cell[ii][0], cell[ii][1], cell[ii][2] ) lines += cell_str outfile = open(filename, "w") outfile.write(lines) def write_supercells_with_displacements( supercell, cells_with_disps, ids, pre_filename="geo.gen", width=3 ): """Write perfect supercell and supercells with displacements. Parameters ---------- supercell: perfect supercell cells_with_disps: supercells with displaced atoms filename: root-filename """ # original cell write_dftbp(pre_filename + "S", supercell) # displaced cells for i, cell in zip(ids, cells_with_disps): filename = "{pre_filename}S-{0:0{width}}".format( i, pre_filename=pre_filename, width=width ) write_dftbp(filename, cell) phonopy-2.13.1/phonopy/interface/elk.py000066400000000000000000000166771420207747400201030ustar00rootroot00000000000000"""Elk calculator interface.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import numpy as np from phonopy.file_IO import collect_forces from phonopy.interface.vasp import ( check_forces, get_drift_forces, get_scaled_positions_lines, sort_positions_by_symbols, ) from phonopy.structure.atoms import PhonopyAtoms as Atoms from phonopy.structure.atoms import symbol_map def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): """Parse forces from output files.""" hook = "Forces :" is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) f = open(filename) elk_forces = collect_forces(f, num_atoms, hook, [3, 4, 5], word="total force") if check_forces(elk_forces, num_atoms, filename, verbose=verbose): drift_force = get_drift_forces( elk_forces, filename=filename, verbose=verbose ) force_sets.append(np.array(elk_forces) - drift_force) else: is_parsed = False if is_parsed: return force_sets else: return [] def read_elk(filename): """Read crystal structure.""" elk_in = ElkIn(open(filename).readlines()) tags = elk_in.get_variables() avec = [tags["scale"][i] * np.array(tags["avec"][i]) for i in range(3)] spfnames = tags["atoms"]["spfnames"] symbols = [x.split(".")[0] for x in spfnames] numbers = [] for s in symbols: if s in symbols: numbers.append(symbol_map[s]) else: numbers.append(0) for i, n in enumerate(numbers): if n == 0: for j in range(1, 119): if not (j in numbers): numbers[i] = j break pos_all = [] num_all = [] for num, pos in zip(numbers, tags["atoms"]["positions"]): pos_all += pos num_all += [num] * len(pos) return Atoms(numbers=num_all, cell=avec, scaled_positions=pos_all), spfnames def write_elk(filename, cell, sp_filenames): """Write cell to file.""" f = open(filename, "w") f.write(get_elk_structure(cell, sp_filenames)) def write_supercells_with_displacements( supercell, cells_with_displacements, ids, sp_filenames, pre_filename="supercell", width=3, ): """Write supercells with displacements to files.""" write_elk("%s.in" % pre_filename, supercell, sp_filenames) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}.in".format( i, pre_filename=pre_filename, width=width ) write_elk(filename, cell, sp_filenames) def get_elk_structure(cell, sp_filenames=None): """Return Elk structure in text.""" lattice = cell.get_cell() (num_atoms, symbols, scaled_positions, sort_list) = sort_positions_by_symbols( cell.get_chemical_symbols(), cell.get_scaled_positions() ) if sp_filenames is None: spfnames = [s + ".in" for s in symbols] else: spfnames = sp_filenames lines = "" lines += "avec\n" lines += ((" %21.16f" * 3 + "\n") * 3) % tuple(lattice.ravel()) lines += "atoms\n" n_pos = 0 lines += " %d\n" % len(num_atoms) for i, (n, s) in enumerate(zip(num_atoms, spfnames)): lines += " '%s'\n" % s lines += " %d\n" % n lines += get_scaled_positions_lines(scaled_positions[n_pos : (n_pos + n)]) if i < len(num_atoms) - 1: lines += "\n" n_pos += n return lines class ElkIn: """Class to create Elk input file.""" def __init__(self, lines): """Init method.""" self._set_methods = { "atoms": self._set_atoms, "avec": self._set_avec, "scale": self._set_scale, "scale1": self._set_scale1, "scale2": self._set_scale2, "scale3": self._set_scale3, } self._tags = {"atoms": None, "avec": None, "scale": [1.0, 1.0, 1.0]} self._lines = lines[:] self._collect() def get_variables(self): """Return tags.""" return self._tags def _collect(self): while True: try: line_str = self._lines.pop(0).strip() except IndexError: break if len(line_str) == 0: continue if line_str[0] == "!": continue elems = line_str.split() if elems[0] in self._set_methods: self._set_methods[elems[0]]() def _set_atoms(self): nspecies = int(self._lines.pop(0).split()[0]) spfnames = [] positions = [] for i in range(nspecies): spfnames.append(self._lines.pop(0).split()[0].strip("'")) natoms = int(self._lines.pop(0).split()[0]) pos_sp = [] for j in range(natoms): pos_sp.append([float(x) for x in self._lines.pop(0).split()[:3]]) positions.append(pos_sp) self._tags["atoms"] = {"spfnames": spfnames, "positions": positions} def _set_avec(self): avec = [] for i in range(3): avec.append([float(x) for x in self._lines.pop(0).split()[:3]]) self._tags["avec"] = avec def _set_scale(self): scale = float(self._lines.pop(0).split()[0]) for i in range(3): self._tags["scale"][i] = scale def _set_scale1(self): self._tags["scale"][0] = float(self._lines.pop(0).split()[0]) def _set_scale2(self): self._tags["scale"][1] = float(self._lines.pop(0).split()[0]) def _set_scale3(self): self._tags["scale"][2] = float(self._lines.pop(0).split()[0]) if __name__ == "__main__": from phonopy.structure.symmetry import Symmetry cell, sp_filenames = read_elk(sys.argv[1]) symmetry = Symmetry(cell) print("# %s" % symmetry.get_international_table()) print(get_elk_structure(cell, sp_filenames=sp_filenames)) phonopy-2.13.1/phonopy/interface/fc_calculator.py000066400000000000000000000106161420207747400221140ustar00rootroot00000000000000"""Force constants calculator interface.""" # Copyright (C) 2019 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. # Each key has to be lowercase. {fc_calculator: name, ...} # name is supporsed to be str and used for text output to stdout. fc_calculator_names = {"alm": "ALM", "hiphive": "hiPhive"} # get_fc2 is called from # phonopy.api_phonopy.Phonopy._run_force_constants_from_forces. def get_fc2( supercell, primitive, displacements, forces, fc_calculator=None, fc_calculator_options=None, atom_list=None, log_level=0, symprec=None, ): """Supercell 2nd order force constants (fc2) are calculated. The expected shape of supercell fc2 to be returned is (len(atom_list), num_atoms, 3, 3). Parameters ---------- supercell : PhonopyAtoms Supercell primitive : Primitive Primitive cell displacements : array_like Displacements of atoms in supercell. shape=(num_snapshots, num_atoms, 3), dtype='double', order='C' forces : array_like Forces of atoms in supercell. shape=(num_snapshots, num_atoms, 3), dtype='double', order='C' fc_calculator : str, optional Currently only 'alm' is supported. Default is None, meaning invoking 'alm'. fc_calculator_options : str, optional This is arbitrary string. atom_list : array_like of int or None, optional List of supercell atomic indices that represent the first indices of force constant matrix. The default is None, which means all atoms in supercell represented by np.arange(num_atoms). Two shapes of force constant matrix (called 'full' and 'compact') are readable in phonopy, see Returns section below. full: atom_list == (0, 1, 2, ..., num_atoms -1) or None, compact : atom_list == primitive.p2s_map, i.e., [all atoms in primitive cell in the atomic indices of supercell]. log_level : integer or bool, optional Verbosity level. False or 0 means quiet. True or 1 means normal level of log to stdout. 2 gives verbose mode. Returns ------- fc2 : ndarray 2nd order force constants. shape=(len(atom_list), num_atoms, 3, 3), dtype='double', order='C'. """ if fc_calculator == "alm" or fc_calculator is None: from phonopy.interface.alm import get_fc2 return get_fc2( supercell, primitive, displacements, forces, atom_list=atom_list, options=fc_calculator_options, log_level=log_level, ) if fc_calculator == "hiphive": from phonopy.interface.hiphive_interface import get_fc2 return get_fc2( supercell, primitive, displacements, forces, atom_list=atom_list, options=fc_calculator_options, log_level=log_level, symprec=symprec, ) phonopy-2.13.1/phonopy/interface/fleur.py000066400000000000000000000217421420207747400204320ustar00rootroot00000000000000"""Fleur calculator interface.""" # Copyright (C) 2021 Alexander Neukirchen # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import itertools import math import sys import numpy as np from phonopy.file_IO import collect_forces from phonopy.interface.vasp import ( check_forces, get_drift_forces, sort_positions_by_symbols, ) from phonopy.structure.atoms import PhonopyAtoms as Atoms from phonopy.structure.atoms import symbol_map def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): """Parse forces from output files.""" hook = "1 #" is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) f = open(filename) fleur_forces = collect_forces(f, num_atoms, hook, [0, 1, 2], word="force") if check_forces(fleur_forces, num_atoms, filename, verbose=verbose): drift_force = get_drift_forces( fleur_forces, filename=filename, verbose=verbose ) force_sets.append(np.array(fleur_forces) - drift_force) else: is_parsed = False if is_parsed: return force_sets else: return [] def read_fleur(filename): """Read crystal structure.""" fleur_in = FleurIn(open(filename).readlines()) tags = fleur_in.get_variables() avec = [tags["avec"][i] for i in range(3)] speci = tags["atoms"]["speci"] symbols = [ list(symbol_map.keys())[list(symbol_map.values()).index(math.floor(float(x)))] for x in speci ] numbers = [math.floor(float(x)) for x in speci] for i, n in enumerate(numbers): if n == 0: for j in range(1, 119): if not (j in numbers): numbers[i] = j break pos_all = [] num_all = [] for num, pos in zip(numbers, tags["atoms"]["positions"]): pos_all += pos num_all = [symbol_map[s] for s in symbols] return ( Atoms(numbers=num_all, cell=avec, scaled_positions=pos_all), speci, fleur_in._restlines, ) def write_fleur(filename, cell, speci, N, restlines): """Write crystal structure to file.""" f = open(filename, "w") f.write(get_fleur_structure(cell, speci, N, restlines)) def write_supercells_with_displacements( supercell, cells_with_displacements, ids, speci, N, restlines, pre_filename="supercell", width=3, ): """Write supercells with displacements to files.""" write_fleur("%s.in" % pre_filename, supercell, speci, N, restlines) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}.in".format( i, pre_filename=pre_filename, width=width ) write_fleur(filename, cell, speci, N, restlines) def get_fleur_structure(cell, speci, N, restlines): """Return Fleur structure in text.""" lattice = cell.get_cell() (num_atoms, symbols, scaled_positions, sort_list) = sort_positions_by_symbols( cell.get_chemical_symbols(), cell.get_scaled_positions() ) specilong = list( itertools.chain.from_iterable(itertools.repeat(x, N) for x in speci) ) lines = restlines[0] + "\n" lines += ((" %21.16f" * 3 + "\n") * 3) % tuple(lattice.ravel()) lines += "1.0 \n" lines += "1.0 1.0 1.0 \n \n" lines += str(sum(num_atoms)) + "\n" for i in range(sum(num_atoms)): lines += specilong[i].ljust(6) currentpos = str(scaled_positions[i]).replace("[", "") currentpos = currentpos.replace("]", "").split() for j in range(3): lines += " " + "{:.10f}".format(float(currentpos[j])) if i < sum(num_atoms) - 1: lines += "\n" for x in range(1, len(restlines)): if len(restlines[x]) == 0: lines += "\n" continue lines += restlines[x] if x != len(restlines) - 1: lines += "\n" return lines class FleurIn: """Class to generate Fleur crystal structure.""" def __init__(self, lines): """Init method.""" self._set_methods = {"a1": self._set_avec, "atoms": self._set_atoms} self._tags = {"atoms": None, "a1": None} self._lines = lines[:] self._restlines = [] self._collect() def get_variables(self): """Return variables.""" return self._tags def _collect(self): firstline = True while True: try: line_str = self._lines.pop(0).strip() except IndexError: break if firstline is True: self._restlines.append(line_str) firstline = False continue if len(line_str) == 0: continue if line_str[0] == "!": continue elems = line_str.split() if elems[-1] in self._set_methods: self._lines.insert(0, line_str) self._set_methods[elems[-1]]() def _set_atoms(self): natoms = int(self._lines.pop(0).split()[0][0]) speci = [] positions = [] positions1 = [] for i in range(natoms): currentline = self._lines.pop(0).split() speci.append(currentline[0]) currentspeci = [float(x) for x in currentline[1:4]] positions1.append(currentspeci) positions.append(positions1) factors = [1.0, 1.0, 1.0] shifts = [0.0, 0.0, 0.0] for count, line in enumerate(self._lines): if "&factor" in line: currentline = self._lines.pop(count).split() factors = [ float(currentline[1]), float(currentline[2]), float(currentline[3]), ] for count, line in enumerate(self._lines): if "&shift" in line: currentline = self._lines.pop(count).split() shifts = [ float(currentline[1]), float(currentline[2]), float(currentline[3]), ] for x in positions[0]: x[0] = x[0] / factors[0] + shifts[0] x[1] = x[1] / factors[1] + shifts[1] x[2] = x[2] / factors[2] + shifts[2] self._tags["atoms"] = {"speci": speci, "positions": positions} for j in range(len(self._lines)): self._restlines.append(self._lines[j]) def _set_avec(self): avec = [] for i in range(3): avec.append([float(x) for x in self._lines.pop(0).split()[:3]]) lattcon = float(self._lines.pop(0).split()[0]) scale = [float(x) for x in self._lines.pop(0).split()[:3]] for j in range(3): for k in range(3): if scale[k] < 0: scale[k] = np.sqrt(np.abs(scale[k])) if scale[k] == 0.0: scale[k] = 1.0 avec[j][k] = lattcon * avec[j][k] * scale[k] self._tags["avec"] = avec if __name__ == "__main__": from phonopy.structure.symmetry import Symmetry cell, speci, restlines = read_fleur(sys.argv[1]) symmetry = Symmetry(cell) print("# %s" % symmetry.get_international_table()) print(get_fleur_structure(cell, speci, 1, restlines)) phonopy-2.13.1/phonopy/interface/hiphive_interface.py000066400000000000000000000155541420207747400227750ustar00rootroot00000000000000"""hiPhive force constants calculator interface.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np def phonopy_atoms_to_ase(atoms_phonopy): """Convert PhonopyAtoms to Atoms.""" try: from ase.atoms import Atoms except ImportError: raise ImportError("ASE python module was not found.") ase_atoms = Atoms( cell=atoms_phonopy.cell, scaled_positions=atoms_phonopy.scaled_positions, numbers=atoms_phonopy.numbers, pbc=True, ) return ase_atoms def get_fc2( supercell, primitive, displacements, forces, symprec, atom_list=None, options=None, log_level=0, ): """Calculate fc2 using hiPhive.""" if log_level: msg = [ "-------------------------------" " hiPhive start " "------------------------------", "hiPhive is a non-trivial force constants calculator. " "Please cite the paper:", '"The Hiphive Package for the Extraction of Highâ€Order Force ' "Constants", ' by Machine Learning"', "by Fredrik Eriksson, Erik Fransson, and Paul Erhart,", "Advanced Theory and Simulations, DOI:10.1002/adts.201800184 " "(2019)", "", ] print("\n".join(msg)) fc2 = run_hiphive( supercell=supercell, primitive=primitive, displacements=displacements, forces=forces, options=options, symprec=symprec, log_level=log_level, ) p2s_map = primitive.p2s_map is_compact_fc = atom_list is not None and (atom_list == p2s_map).all() if is_compact_fc: fc2 = np.array(fc2[p2s_map], dtype="double", order="C") elif atom_list is not None: fc2 = np.array(fc2[atom_list], dtype="double", order="C") if log_level: print( "--------------------------------" " hiPhive end " "-------------------------------" ) return fc2 def run_hiphive( supercell, primitive, displacements, forces, options, symprec, log_level ): """Run hiphive. supercell : Supercell Perfect supercell. primitive : Primitive Primitive cell. displacements : ndarray Displacements of atoms in supercell. shape=(supercells, natom, 3) forces : ndarray Forces on atoms in supercell. shape=(supercells, natom, 3) options : str Force constants calculation options. log_level : int Log control. 0: quiet, 1: normal, 2: verbose 3: debug """ try: from hiphive import ClusterSpace, ForceConstantPotential, StructureContainer from hiphive.cutoffs import estimate_maximum_cutoff from hiphive.fitting import Optimizer from hiphive.input_output.logging_tools import set_config except ImportError: raise ImportError("hiPhive python module was not found.") set_config(level=30) ase_supercell = phonopy_atoms_to_ase(supercell) ase_prim = phonopy_atoms_to_ase(primitive) # setup training structures structures = [] for d, f in zip(displacements, forces): structure = ase_supercell.copy() structure.new_array("displacements", d) structure.new_array("forces", f) structures.append(structure) # parse options if options is None: options_dict = {} else: options_dict = _decode_options(options) # select cutoff max_cutoff = estimate_maximum_cutoff(ase_supercell) - 1e-5 if "cutoff" in options_dict: cutoff = options_dict["cutoff"] if cutoff > max_cutoff: raise ValueError( "Cutoff {:.4f} is larger than maximum allowed " "cutoff, {:.4f}, for the given supercell." "\nDecrease cutoff or provide larger supercells.".format( cutoff, max_cutoff ) ) else: cutoff = max_cutoff # setup ClusterSpace cutoffs = [cutoff] cs = ClusterSpace(ase_prim, cutoffs, symprec=symprec) cs.print_orbits() sc = StructureContainer(cs) for structure in structures: sc.add_structure(structure) n_rows, n_cols = sc.data_shape if n_rows < n_cols: raise ValueError( "Fitting problem is under-determined." "\nProvide more structures or decrease cutoff." ) # Estimate error opt = Optimizer(sc.get_fit_data(), train_size=0.75) opt.train() print(opt) print("RMSE train : {:.4f}".format(opt.rmse_train)) print("RMSE test : {:.4f}".format(opt.rmse_test)) # Final train opt = Optimizer(sc.get_fit_data(), train_size=1.0) opt.train() # get force constants fcp = ForceConstantPotential(cs, opt.parameters) fcs = fcp.get_force_constants(ase_supercell) fc2 = fcs.get_fc_array(order=2) return fc2 def _decode_options(options): """Parse options given in str. When options = 'cutoff = 4.0', options is converted to {'cutoff': 4.0}. In this implementation (can be modified), using phonopy command line options, ``options`` is passed by --fc-calc-opt such as:: phonopy --hiphiveph --fc-calc-opt "cutoff = 4" ... """ option_dict = {} for pair in options.split(","): key, value = [x.strip() for x in pair.split("=")] if key == "cutoff": option_dict[key] = float(value) return option_dict phonopy-2.13.1/phonopy/interface/phonopy_yaml.py000066400000000000000000000631011420207747400220260ustar00rootroot00000000000000"""phonopy.yaml reader and writer.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import os from typing import TYPE_CHECKING import numpy as np import yaml from phonopy.structure.cells import Primitive try: from yaml import CLoader as Loader except ImportError: from yaml import Loader if TYPE_CHECKING: from phonopy import Phonopy from phonopy.structure.atoms import PhonopyAtoms class PhonopyYaml: """PhonopyYaml is a container of phonopy setting. This contains the writer (__str__) and reader (read) of phonopy.yaml type file. Methods ------- __str__ Return string of phonopy.yaml. get_yaml_lines Return a list of string lines of phonopy.yaml. read Read specific properties written in phonopy.yaml. set_phonon_info Copy specific properties in Phonopy instance to self. Attributes ---------- configuration : dict Phonopy setting tags or options (e.g., {"DIM": "2 2 2", ...}) calculator : str Force calculator. physical_units : dict Set of physical units used in this phonon calculation. unitcell : PhonopyAtoms Unit cell. primitive : PhonopyAtoms Primitive cell. The instance of Primitive class is necessary has to be created from the instance of Supercell class with np.dot(np.linalg.inv(supercell_matrix), primitive_matrix). supercell : PhonopyAtoms Supercell. The instance of Supercell class is necessary has to be created from unitcell with supercel_matrix. dataset supercell_matrix primitive_matrix nac_params force_constants symmetry s2p_map u2p_map frequency_unit_conversion_factor version yaml_filename settings command_name default_filenames """ command_name = "phonopy" default_filenames = ("phonopy_params.yaml", "phonopy_disp.yaml", "phonopy.yaml") default_settings = { "force_sets": True, "displacements": True, "force_constants": False, "born_effective_charge": True, "dielectric_constant": True, } def __init__( self, configuration=None, calculator=None, physical_units=None, settings=None ): """Init method. Parameters ---------- configuration : dict Key-value pairs of phonopy calculation settings. calculator : str Force calculator name. physical_units : dict Physical units used for the calculation. settings : dict This controls amount of information in yaml output. See Phonopy.save(). """ self.configuration = configuration self.calculator = calculator self.physical_units = physical_units self.unitcell = None self.primitive = None self.supercell = None self.dataset = None self.supercell_matrix = None self.primitive_matrix = None self.nac_params = None self.force_constants = None self.symmetry = None # symmetry of supercell self.s2p_map = None self.u2p_map = None self.frequency_unit_conversion_factor = None self.version = None self.yaml_filename = None self.settings = self.default_settings.copy() if type(settings) is dict: self.settings.update(settings) self._yaml = None def __str__(self): """Return string text of yaml output.""" return "\n".join(self.get_yaml_lines()) def read(self, filename): """Read phonopy.yaml like file.""" self.yaml_filename = filename self._load(filename) @property def yaml_data(self): """Raw yaml data as dict.""" return self._yaml @yaml_data.setter def yaml_data(self, yaml_data): self._yaml = yaml_data def parse(self): """Parse raw yaml data.""" self._parse_command_header() self._parse_transformation_matrices() self._parse_all_cells() self._parse_force_constants() self._parse_dataset() self._parse_nac_params() self._parse_calculator() def set_phonon_info(self, phonopy: "Phonopy"): """Collect data from Phonopy instance.""" self.unitcell = phonopy.unitcell self.primitive = phonopy.primitive self.supercell = phonopy.supercell self.version = phonopy.version self.supercell_matrix = phonopy.supercell_matrix self.symmetry = phonopy.symmetry self.primitive_matrix = phonopy.primitive_matrix s2p_map = self.primitive.s2p_map u2s_map = self.supercell.u2s_map u2u_map = self.supercell.u2u_map s2u_map = self.supercell.s2u_map self.u2p_map = [u2u_map[i] for i in (s2u_map[s2p_map])[u2s_map]] self.nac_params = phonopy.nac_params self.frequency_unit_conversion_factor = phonopy.unit_conversion_factor self.calculator = phonopy.calculator self.force_constants = phonopy.force_constants self.dataset = phonopy.dataset def get_yaml_lines(self): """Return yaml string lines as a list.""" lines = self._header_yaml_lines() lines += self._physical_units_yaml_lines() lines += self._symmetry_yaml_lines() lines += self._cell_info_yaml_lines() lines += self._nac_yaml_lines() lines += self._dataset_yaml_lines() lines += self._force_constants_yaml_lines() return lines def _header_yaml_lines(self): lines = [] lines.append("%s:" % self.command_name) if self.version is None: from phonopy.version import __version__ lines.append(" version: %s" % __version__) else: lines.append(" version: %s" % self.version) if self.calculator: lines.append(" calculator: %s" % self.calculator) if self.frequency_unit_conversion_factor: lines.append( " frequency_unit_conversion_factor: %f" % self.frequency_unit_conversion_factor ) if self.symmetry: lines.append(" symmetry_tolerance: %.5e" % self.symmetry.tolerance) if self.nac_params: lines.append(" nac_unit_conversion_factor: %f" % self.nac_params["factor"]) if self.configuration is not None: lines.append(" configuration:") for key in self.configuration: val = self.configuration[key] if type(val) is str: val = val.replace("\\", "\\\\") lines.append(' %s: "%s"' % (key, val)) lines.append("") return lines def _physical_units_yaml_lines(self): lines = [] lines.append("physical_unit:") lines.append(' atomic_mass: "AMU"') units = self.physical_units if units is not None: if units["length_unit"] is not None: lines.append(' length: "%s"' % units["length_unit"]) if ( self.command_name == "phonopy" and units["force_constants_unit"] is not None ): lines.append(' force_constants: "%s"' % units["force_constants_unit"]) lines.append("") return lines def _symmetry_yaml_lines(self): lines = [] if self.symmetry is not None and self.symmetry.dataset is not None: lines.append("space_group:") lines.append(' type: "%s"' % self.symmetry.dataset["international"]) lines.append(" number: %d" % self.symmetry.dataset["number"]) hall_symbol = self.symmetry.dataset["hall"] if '"' in hall_symbol: hall_symbol = hall_symbol.replace('"', '\\"') lines.append(' Hall_symbol: "%s"' % hall_symbol) lines.append("") return lines def _cell_info_yaml_lines(self): lines = self._primitive_matrix_yaml_lines( self.primitive_matrix, "primitive_matrix" ) lines += self._supercell_matrix_yaml_lines( self.supercell_matrix, "supercell_matrix" ) lines += self._primitive_yaml_lines(self.primitive, "primitive_cell") lines += self._unitcell_yaml_lines() lines += self._supercell_yaml_lines() return lines def _primitive_matrix_yaml_lines(self, matrix, name): lines = [] if matrix is not None: lines.append("%s:" % name) for v in matrix: lines.append("- [ %18.15f, %18.15f, %18.15f ]" % tuple(v)) lines.append("") return lines def _supercell_matrix_yaml_lines(self, matrix, name): lines = [] if matrix is not None: lines.append("%s:" % name) for v in matrix: lines.append("- [ %3d, %3d, %3d ]" % tuple(v)) lines.append("") return lines def _primitive_yaml_lines(self, primitive: Primitive, name): lines = [] if primitive is not None: lines += self._cell_yaml_lines(self.primitive, name, None) lines.append(" reciprocal_lattice: # without 2pi") rec_lat = np.linalg.inv(primitive.cell) for v, a in zip(rec_lat.T, ("a*", "b*", "c*")): lines.append( " - [ %21.15f, %21.15f, %21.15f ] # %s" % (v[0], v[1], v[2], a) ) lines.append("") return lines def _unitcell_yaml_lines(self): lines = [] if self.unitcell is not None: lines += self._cell_yaml_lines(self.unitcell, "unit_cell", self.u2p_map) lines.append("") return lines def _supercell_yaml_lines(self): lines = [] if self.supercell is not None: s2p_map = getattr(self.primitive, "s2p_map", None) lines += self._cell_yaml_lines(self.supercell, "supercell", s2p_map) lines.append("") return lines def _cell_yaml_lines(self, cell: PhonopyAtoms, name, map_to_primitive): lines = [] lines.append("%s:" % name) count = 0 for line in cell.get_yaml_lines(): lines.append(" " + line) if map_to_primitive is not None and "mass" in line: lines.append(" reduced_to: %d" % (map_to_primitive[count] + 1)) count += 1 return lines def _nac_yaml_lines(self): if self.primitive is None: return [] else: return self._nac_yaml_lines_given_symbols(self.primitive.symbols) def _nac_yaml_lines_given_symbols(self, symbols): lines = [] if self.nac_params is not None: if self.settings["born_effective_charge"]: lines.append("born_effective_charge:") for i, z in enumerate(self.nac_params["born"]): text = "- # %d" % (i + 1) if symbols: text += " (%s)" % symbols[i] lines.append(text) for v in z: lines.append(" - [ %18.15f, %18.15f, %18.15f ]" % tuple(v)) lines.append("") if self.settings["dielectric_constant"]: lines.append("dielectric_constant:") for v in self.nac_params["dielectric"]: lines.append(" - [ %18.15f, %18.15f, %18.15f ]" % tuple(v)) lines.append("") return lines def _dataset_yaml_lines(self): lines = [] if self.settings["force_sets"] or self.settings["displacements"]: disp_yaml_lines = self._displacements_yaml_lines( with_forces=self.settings["force_sets"] ) lines += disp_yaml_lines return lines def _displacements_yaml_lines(self, with_forces=False): return self._displacements_yaml_lines_2types( self.dataset, with_forces=with_forces ) def _displacements_yaml_lines_2types( self, dataset, with_forces=False, key="displacements" ): """Choose yaml writer depending on the dataset type. See type1 and type2 at Phonopy.dataset. """ if dataset is not None: if "first_atoms" in dataset: return self._displacements_yaml_lines_type1( dataset, with_forces=with_forces, key=key ) elif "displacements" in dataset: return self._displacements_yaml_lines_type2( dataset, with_forces=with_forces, key=key ) return [] def _displacements_yaml_lines_type1( self, dataset, with_forces=False, key="displacements" ): """Return type1 dataset in yaml. See data structure at Phonopy.dataset. """ lines = [ "%s:" % key, ] for d in dataset["first_atoms"]: lines.append("- atom: %4d" % (d["number"] + 1)) lines.append(" displacement:") lines.append(" [ %20.16f,%20.16f,%20.16f ]" % tuple(d["displacement"])) if with_forces and "forces" in d: lines.append(" forces:") for f in d["forces"]: lines.append(" - [ %20.16f,%20.16f,%20.16f ]" % tuple(f)) lines.append("") return lines def _displacements_yaml_lines_type2( self, dataset, with_forces=False, key="displacements" ): """Return type2 dataset in yaml. See data structure at Phonopy.dataset. """ if "random_seed" in dataset: lines = ["random_seed: %d" % dataset["random_seed"], "displacements:"] else: lines = [ "%s:" % key, ] for i, dset in enumerate(dataset["displacements"]): lines.append("- # %4d" % (i + 1)) for j, d in enumerate(dset): lines.append(" - displacement: # %d" % (j + 1)) lines.append(" [ %20.16f,%20.16f,%20.16f ]" % tuple(d)) if with_forces and "forces" in dataset: f = dataset["forces"][i][j] lines.append(" force:") lines.append(" [ %20.16f,%20.16f,%20.16f ]" % tuple(f)) lines.append("") return lines def _force_constants_yaml_lines(self): lines = [] if self.settings["force_constants"] and self.force_constants is not None: shape = self.force_constants.shape[:2] lines = [ "force_constants:", ] if shape[0] == shape[1]: lines.append(' format: "full"') else: lines.append(' format: "compact"') lines.append(" shape: [ %d, %d ]" % shape) lines.append(" elements:") for (i, j) in list(np.ndindex(shape)): lines.append(" - # (%d, %d)" % (i + 1, j + 1)) for v in self.force_constants[i, j]: lines.append(" - [ %21.15f, %21.15f, %21.15f ]" % tuple(v)) return lines def _load(self, filename): self._yaml = load_yaml(filename) if type(self._yaml) is str: msg = "Could not open %s's yaml file." % self.command_name raise TypeError(msg) self.parse() def _parse_command_header(self): if self.command_name in self._yaml: header = self._yaml[self.command_name] self.version = header["version"] def _parse_transformation_matrices(self): if "supercell_matrix" in self._yaml: self.supercell_matrix = np.array( self._yaml["supercell_matrix"], dtype="intc", order="C" ) if "primitive_matrix" in self._yaml: self.primitive_matrix = np.array( self._yaml["primitive_matrix"], dtype="double", order="C" ) def _parse_all_cells(self): if "unit_cell" in self._yaml: self.unitcell = self._parse_cell(self._yaml["unit_cell"]) if "primitive_cell" in self._yaml: self.primitive = self._parse_cell(self._yaml["primitive_cell"]) if "supercell" in self._yaml: self.supercell = self._parse_cell(self._yaml["supercell"]) if self.unitcell is None: if "lattice" in self._yaml and ( "points" in self._yaml or "atoms" in self._yaml ): self.unitcell = self._parse_cell(self._yaml) def _parse_cell(self, cell_yaml): lattice = None if "lattice" in cell_yaml: lattice = cell_yaml["lattice"] points = [] symbols = [] masses = [] magnetic_moments = [] if "points" in cell_yaml: for x in cell_yaml["points"]: if "coordinates" in x: points.append(x["coordinates"]) if "symbol" in x: symbols.append(x["symbol"]) if "mass" in x: masses.append(x["mass"]) if "magnetic_moment" in x: magnetic_moments.append(x["magnetic_moment"]) # For version < 1.10.9 elif "atoms" in cell_yaml: for x in cell_yaml["atoms"]: if "coordinates" not in x and "position" in x: points.append(x["position"]) if "symbol" in x: symbols.append(x["symbol"]) if "mass" in x: masses.append(x["mass"]) return self._get_cell( lattice, points, symbols, masses=masses, magnetic_moments=magnetic_moments ) def _get_cell(self, lattice, points, symbols, masses=None, magnetic_moments=None): if lattice: _lattice = lattice else: _lattice = None if points: _points = points else: _points = None if symbols: _symbols = symbols else: _symbols = None if masses: _masses = masses else: _masses = None if magnetic_moments: _magnetic_moments = magnetic_moments else: _magnetic_moments = None if _lattice and _points and _symbols: return PhonopyAtoms( symbols=_symbols, cell=_lattice, masses=_masses, scaled_positions=_points, magnetic_moments=_magnetic_moments, ) else: return None def _parse_force_constants(self): if "force_constants" in self._yaml: shape = tuple(self._yaml["force_constants"]["shape"]) + (3, 3) fc = np.reshape(self._yaml["force_constants"]["elements"], shape) self.force_constants = np.array(fc, dtype="double", order="C") def _parse_dataset(self): self.dataset = self._get_dataset(self.supercell) def _get_dataset(self, supercell, key="displacements"): dataset = None if key in self._yaml: if supercell is not None: natom = len(supercell) else: natom = None disp = self._yaml[key][0] if type(disp) is dict: # type1 dataset = self._parse_force_sets_type1(natom=natom, key=key) elif type(disp) is list: # type2 if "displacement" in disp[0]: dataset = self._parse_force_sets_type2(key=key) return dataset def _parse_force_sets_type1(self, natom=None, key="displacements"): with_forces = False if "forces" in self._yaml[key][0]: with_forces = True dataset = {"natom": len(self._yaml[key][0]["forces"])} elif natom is not None: dataset = {"natom": natom} elif "natom" in self._yaml: dataset = {"natom": self._yaml["natom"]} else: raise RuntimeError("Number of atoms in supercell could not be found.") first_atoms = [] for d in self._yaml[key]: data = { "number": d["atom"] - 1, "displacement": np.array(d["displacement"], dtype="double"), } if with_forces: data["forces"] = np.array(d["forces"], dtype="double", order="C") first_atoms.append(data) dataset["first_atoms"] = first_atoms return dataset def _parse_force_sets_type2(self, key="displacements"): nsets = len(self._yaml[key]) natom = len(self._yaml[key][0]) if "force" in self._yaml[key][0][0]: with_forces = True forces = np.zeros((nsets, natom, 3), dtype="double", order="C") else: with_forces = False displacements = np.zeros((nsets, natom, 3), dtype="double", order="C") for i, dfset in enumerate(self._yaml[key]): for j, df in enumerate(dfset): if with_forces: forces[i, j] = df["force"] displacements[i, j] = df["displacement"] if with_forces: return {"forces": forces, "displacements": displacements} else: return {"displacements": displacements} def _parse_nac_params(self): nac_params = {} if "born_effective_charge" in self._yaml: nac_params["born"] = np.array( self._yaml["born_effective_charge"], dtype="double", order="C" ) if "dielectric_constant" in self._yaml: nac_params["dielectric"] = np.array( self._yaml["dielectric_constant"], dtype="double", order="C" ) if ( self.command_name in self._yaml and "nac_unit_conversion_factor" in self._yaml[self.command_name] ): nac_params["factor"] = self._yaml[self.command_name][ "nac_unit_conversion_factor" ] if "born" in nac_params and "dielectric" in nac_params: self.nac_params = nac_params def _parse_calculator(self): if ( self.command_name in self._yaml and "calculator" in self._yaml[self.command_name] ): self.calculator = self._yaml[self.command_name]["calculator"] def read_cell_yaml(filename, cell_type="unitcell"): """Read crystal structure from a phonopy.yaml or PhonopyAtoms.__str__ like file. phonopy.yaml like file can contain several different cells, e.g., unit cell, primitive cell, or supercell. In this case, the default preference order of the returned cell is unit cell > primitive cell > supercell. ``cell_type`` is used to specify to choose one of them. When output of PhonopyAtoms.__str__ is given (like below), this file is parsed and its cell is returned. lattice: - [ 0.000000000000000, 2.845150738087836, 2.845150738087836 ] # a - [ 2.845150738087836, 0.000000000000000, 2.845150738087836 ] # b - [ 2.845150738087836, 2.845150738087836, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 """ ph_yaml = PhonopyYaml() ph_yaml.read(filename) if ph_yaml.unitcell and cell_type == "unitcell": return ph_yaml.unitcell elif ph_yaml.primitive and cell_type == "primitive": return ph_yaml.primitive elif ph_yaml.supercell and cell_type == "supercell": return ph_yaml.supercell else: return None def load_yaml(filename): """Load yaml file. lzma and gzip comppressed files can be loaded. """ _, ext = os.path.splitext(filename) if ext == ".xz" or ext == ".lzma": try: import lzma except ImportError: raise ( "Reading a lzma compressed file is not supported " "by this python version." ) with lzma.open(filename) as f: yaml_data = yaml.load(f, Loader=Loader) elif ext == ".gz": import gzip with gzip.open(filename) as f: yaml_data = yaml.load(f, Loader=Loader) else: with open(filename, "r") as f: yaml_data = yaml.load(f, Loader=Loader) return yaml_data phonopy-2.13.1/phonopy/interface/qe.py000066400000000000000000000502261420207747400177210ustar00rootroot00000000000000"""QE calculator interface.""" # Copyright (C) 2014 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys from collections import OrderedDict import numpy as np from phonopy.file_IO import ( iter_collect_forces, write_FORCE_CONSTANTS, write_force_constants_to_hdf5, ) from phonopy.harmonic.force_constants import distribute_force_constants_by_translations from phonopy.interface.vasp import ( check_forces, get_drift_forces, get_scaled_positions_lines, ) from phonopy.structure.atoms import PhonopyAtoms as Atoms from phonopy.structure.atoms import symbol_map from phonopy.structure.cells import get_primitive, get_supercell from phonopy.units import Bohr def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): """Parse forces from output files.""" hook = "Forces acting on atoms" is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) pwscf_forces = iter_collect_forces( filename, num_atoms, hook, [6, 7, 8], word="force" ) if check_forces(pwscf_forces, num_atoms, filename, verbose=verbose): drift_force = get_drift_forces( pwscf_forces, filename=filename, verbose=verbose ) force_sets.append(np.array(pwscf_forces) - drift_force) else: is_parsed = False if is_parsed: return force_sets else: return [] def read_pwscf(filename): """Read crystal structure.""" with open(filename) as f: pwscf_in = PwscfIn(f.readlines()) tags = pwscf_in.get_tags() lattice = tags["cell_parameters"] positions = [pos[1] for pos in tags["atomic_positions"]] species = [pos[0] for pos in tags["atomic_positions"]] mass_map = {} pp_map = {} for vals in tags["atomic_species"]: mass_map[vals[0]] = vals[1] pp_map[vals[0]] = vals[2] masses = [mass_map[x] for x in species] pp_all_filenames = [pp_map[x] for x in species] unique_species = [] for x in species: if x not in unique_species: unique_species.append(x) numbers = [] is_unusual = False for x in species: if x in symbol_map: numbers.append(symbol_map[x]) else: numbers.append(-unique_species.index(x)) is_unusual = True if is_unusual: positive_numbers = [] for n in numbers: if n > 0: if n not in positive_numbers: positive_numbers.append(n) available_numbers = list(range(1, 119)) for pn in positive_numbers: available_numbers.remove(pn) for i, n in enumerate(numbers): if n < 1: numbers[i] = available_numbers[-n] cell = Atoms( numbers=numbers, masses=masses, cell=lattice, scaled_positions=positions ) else: cell = Atoms(numbers=numbers, cell=lattice, scaled_positions=positions) unique_symbols = [] pp_filenames = {} for i, symbol in enumerate(cell.symbols): if symbol not in unique_symbols: unique_symbols.append(symbol) pp_filenames[symbol] = pp_all_filenames[i] return cell, pp_filenames def write_pwscf(filename, cell, pp_filenames): """Write cell to file.""" f = open(filename, "w") f.write(get_pwscf_structure(cell, pp_filenames=pp_filenames)) def write_supercells_with_displacements( supercell, cells_with_displacements, ids, pp_filenames, pre_filename="supercell", width=3, ): """Write supercells with displacements to files.""" write_pwscf("%s.in" % pre_filename, supercell, pp_filenames) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}.in".format( i, pre_filename=pre_filename, width=width ) write_pwscf(filename, cell, pp_filenames) def get_pwscf_structure(cell, pp_filenames=None): """Return QE structure in text.""" lattice = cell.cell positions = cell.scaled_positions masses = cell.masses chemical_symbols = cell.symbols unique_symbols = [] atomic_species = [] for symbol, m in zip(chemical_symbols, masses): if symbol not in unique_symbols: unique_symbols.append(symbol) atomic_species.append((symbol, m)) lines = "" lines += "! ibrav = 0, nat = %d, ntyp = %d\n" % ( len(positions), len(unique_symbols), ) lines += "CELL_PARAMETERS bohr\n" lines += ((" %21.16f" * 3 + "\n") * 3) % tuple(lattice.ravel()) lines += "ATOMIC_SPECIES\n" for symbol, mass in atomic_species: if pp_filenames is None: lines += " %2s %10.5f %s_PP_filename\n" % (symbol, mass, symbol) else: lines += " %2s %10.5f %s\n" % (symbol, mass, pp_filenames[symbol]) lines += "ATOMIC_POSITIONS crystal\n" for i, (symbol, pos_line) in enumerate( zip(chemical_symbols, get_scaled_positions_lines(positions).split("\n")) ): lines += (" %2s " % symbol) + pos_line if i < len(chemical_symbols) - 1: lines += "\n" return lines class PwscfIn: """Class to create QE input file.""" _set_methods = OrderedDict( [ ("ibrav", "_set_ibrav"), ("celldm(1)", "_set_celldm1"), ("nat", "_set_nat"), ("ntyp", "_set_ntyp"), ("atomic_species", "_set_atom_types"), ("atomic_positions", "_set_positions"), ("cell_parameters", "_set_lattice"), ] ) def __init__(self, lines): """Init method.""" self._tags = {} self._current_tag_name = None self._values = None self._collect(lines) def get_tags(self): """Return tags.""" return self._tags def _collect(self, lines): elements = {} tag_name = None for line in lines: _line = line.split("!")[0] if ( "atomic_positions" in _line.lower() or "cell_parameters" in _line.lower() ): if len(_line.split()) == 1: raise RuntimeError( "A unit has to be specified for %s." % _line.strip() ) else: words = _line.split()[:2] elif "atomic_species" in _line.lower(): words = _line.split() else: # other tag names and values line_replaced = _line.replace("=", " ").replace(",", " ") words = line_replaced.split() for val in words: if val.lower() in self._set_methods: # tag name tag_name = val.lower() elements[tag_name] = [ val, ] elif tag_name is not None: # Ensure some tag name is set. elements[tag_name].append(val) # Check if some necessary tag_names exist in elements keys. for tag_name in ["ibrav", "nat", "ntyp"]: if tag_name not in elements: raise RuntimeError("%s is not found in the input file." % tag_name) # Set values in self._tags[tag_name] for tag_name in self._set_methods: if tag_name in elements: self._current_tag_name = elements[tag_name][0] self._values = elements[tag_name][1:] if tag_name in self._set_methods.keys(): getattr(self, self._set_methods[tag_name])() def _set_ibrav(self): ibrav = int(self._values[0]) if ibrav != 0: raise RuntimeError("Only %s = 0 is supported." % self._current_tag_name) self._tags["ibrav"] = ibrav def _set_celldm1(self): self._tags["celldm(1)"] = float(self._values[0]) def _set_nat(self): self._tags["nat"] = int(self._values[0]) def _set_ntyp(self): self._tags["ntyp"] = int(self._values[0]) def _set_lattice(self): """Calculate and set lattice parameters. Invoked by CELL_PARAMETERS tag_name. """ unit = self._values[0].lower() if unit == "alat": if not self._tags["celldm(1)"]: raise RuntimeError("celldm(1) has to be specified when using alat.") else: factor = self._tags["celldm(1)"] # in Bohr elif "angstrom" in unit: factor = 1.0 / Bohr elif "bohr" in unit: factor = 1.0 else: raise RuntimeError("As a unit, alat, angstrom, and bohr can be only used.") if len(self._values[1:]) < 9: raise RuntimeError("%s is wrongly set." % self._current_tag_name) lattice = np.reshape([float(x) for x in self._values[1:10]], (3, 3)) self._tags["cell_parameters"] = lattice * factor def _set_positions(self): unit = self._values[0].lower() if "crystal" not in unit: raise RuntimeError( "Only ATOMIC_POSITIONS format with " "crystal coordinates is supported." ) natom = self._tags["nat"] pos_vals = self._values[1:] if len(pos_vals) < natom * 4: raise RuntimeError("ATOMIC_POSITIONS is wrongly set.") positions = [] for i in range(natom): positions.append( [pos_vals[i * 4], [float(x) for x in pos_vals[i * 4 + 1 : i * 4 + 4]]] ) self._tags["atomic_positions"] = positions def _set_atom_types(self): num_types = self._tags["ntyp"] if len(self._values) < num_types * 3: raise RuntimeError("%s is wrongly set." % self._current_tag_name) species = [] for i in range(num_types): species.append( [ self._values[i * 3], float(self._values[i * 3 + 1]), self._values[i * 3 + 2], ] ) self._tags["atomic_species"] = species class PH_Q2R: """Parse QE/q2r output and create supercell force constants array. A simple usage is as follows: --------- #!/usr/bin/env python cell, _ = read_pwscf(primcell_filename) q2r = PH_Q2R(q2r_filename) q2r.run(cell) q2r.write_force_constants() --------- To save memory/storage space of force constants, the shape of force constants array is (n_uatom, n_satom, 3, 3), where u_atom is the number of atoms in unit cell and n_satom is the number of atoms in super cell, i.e., u_atom * prod(dim). When using this force constants data from phonopy with primitive cell that is differnt from unit cell, force constants have to be regenerated for the primitive cell, which is not done in this class. Treatment of non-analytical term correction (NAC) is different between phonopy and QE. For insulator, QE automatically calculate dielectric constant and Born effective charges at PH calculation when q-point mesh sampling mode ('ldisp = .true.'). These data are written in the Gamma point dynamical matrix file (probably numbered as 1 among files). When running q2r.x, these files are read including the dielectric constant and Born effective charges, and the real space force constants where QE-NAC treatment is done are written to the q2r output file. This is not that phonopy expects. Therefore the dielectric constant and Born effective charges data have to be removed manually from the Gamma point dynamical matrix file before running q2r.x. Alternatively Gamma point only PH calculation with 'epsil = .false.' can generate the dynamical matrix file without the dielectric constant and Born effective charges data. So it is possible to replace the Gamma point file by this Gamma point only file to run q2r.x for phonopy. Attributes ---------- fc : ndarray Force constants in either compact or full matrix. dtype='double' shape=(natom_prim, natom_super, 3, 3) for compact fc or (natom_super, natom_super, 3, 3) for full fc dimenstion : ndarray Supercell dimensions (not matrix) dtype='intc' shape=(3,) epsilon : ndarray Dielectric constant tensor dtype='double' shape=(3, 3) born : ndarray Born effective charges dtype='double' shape=(natom_prim, 3, 3) primitive : Primitive Primitive cell supercell : Supercell Supercell """ def __init__(self, filename, symprec=1e-5): """Init method.""" self.fc = None self.dimension = None self.epsilon = None self.borns = None self.primitive = None self.supercell = None self._symprec = symprec self._filename = filename def run(self, cell, is_full_fc=False, parse_fc=True): """Make supercell force constants readable for phonopy. Note ---- Born effective charges and dielectric constant tensor are read from QE output file if they exist. But this means dipole-dipole contributions are removed from force constants and this force constants matrix is not usable in phonopy. Arguments --------- cell : PhonopyAtoms Primitive cell used for QE/PH calculation. is_full_fc : Bool, optional, default=False Whether to create full or compact force constants. parse_fc : Bool, optional, default=True Force constants file of QE is not parsed when this is False. False may be used when expected to parse only epsilon and born. """ with open(self._filename) as f: fc_dct = self._parse_q2r(f) self.dimension = fc_dct["dimension"] self.epsilon = fc_dct["dielectric"] self.borns = fc_dct["born"] if parse_fc: (self.fc, self.primitive, self.supercell) = self._arrange_supercell_fc( cell, fc_dct["fc"], is_full_fc=is_full_fc ) def write_force_constants(self, fc_format="hdf5"): """Write force constatns to file in hdf5.""" if self.fc is not None: if fc_format == "hdf5": write_force_constants_to_hdf5(self.fc, p2s_map=self.primitive.p2s_map) else: write_FORCE_CONSTANTS(self.fc) def _parse_q2r(self, f): """Parse q2r output file. The format of q2r output is described at the mailing list below: http://www.democritos.it/pipermail/pw_forum/2005-April/002408.html http://www.democritos.it/pipermail/pw_forum/2008-September/010099.html http://www.democritos.it/pipermail/pw_forum/2009-August/013613.html https://www.mail-archive.com/pw_forum@pwscf.org/msg24388.html """ natom, dim, epsilon, borns = self._parse_parameters(f) fc_dct = { "fc": self._parse_fc(f, natom, dim), "dimension": dim, "dielectric": epsilon, "born": borns, } return fc_dct def _parse_parameters(self, f): line = f.readline() ntype, natom, ibrav = (int(x) for x in line.split()[:3]) if ibrav == 0: for i in range(3): line = f.readline() for i in range(ntype + natom): line = f.readline() line = f.readline() if line.strip() == "T": epsilon, borns = self._parse_born(f, natom) else: epsilon = None borns = None line = f.readline() dim = np.array([int(x) for x in line.split()], dtype="intc") return natom, dim, epsilon, borns def _parse_born(self, f, natom): epsilon = np.zeros((3, 3), dtype="double", order="C") borns = np.zeros((natom, 3, 3), dtype="double", order="C") for i in range(3): line = f.readline() epsilon[i, :] = [float(x) for x in line.split()] for i in range(natom): line = f.readline() for j in range(3): line = f.readline() borns[i, j, :] = [float(x) for x in line.split()] return epsilon, borns def _parse_fc(self, f, natom, dim): """Parse force constants part. Physical unit of force cosntants in the file is Ry/au^2. """ ndim = np.prod(dim) fc = np.zeros((natom, natom * ndim, 3, 3), dtype="double", order="C") for k, l, i, j in np.ndindex((3, 3, natom, natom)): line = f.readline() for i_dim in range(ndim): line = f.readline() # fc[i, j * ndim + i_dim, k, l] = float(line.split()[3]) fc[j, i * ndim + i_dim, l, k] = float(line.split()[3]) return fc def _arrange_supercell_fc(self, cell, q2r_fc, is_full_fc=False): dim = self.dimension q2r_spos = self._get_q2r_positions(cell) scell = get_supercell(cell, np.diag(dim)) pcell = get_primitive(scell, np.diag(1.0 / dim)) diff = cell.get_scaled_positions() - pcell.get_scaled_positions() diff -= np.rint(diff) assert (np.abs(diff) < 1e-8).all() assert scell.get_number_of_atoms() == len(q2r_spos) site_map = self._get_site_mapping( scell.get_scaled_positions(), q2r_spos, scell.get_cell() ) natom = pcell.get_number_of_atoms() ndim = np.prod(dim) natom_s = natom * ndim if is_full_fc: fc = np.zeros((natom_s, natom_s, 3, 3), dtype="double", order="C") p2s = pcell.get_primitive_to_supercell_map() fc[p2s, :] = q2r_fc[:, site_map] distribute_force_constants_by_translations(fc, pcell, scell) else: fc = np.zeros((natom, natom_s, 3, 3), dtype="double", order="C") fc[:, :] = q2r_fc[:, site_map] return fc, pcell, scell def _get_q2r_positions(self, cell): dim = self.dimension natom = cell.get_number_of_atoms() ndim = np.prod(dim) spos = np.zeros((natom * np.prod(dim), 3), dtype="double", order="C") trans = [x[::-1] for x in np.ndindex(tuple(dim[::-1]))] for i, p in enumerate(cell.get_scaled_positions()): spos[i * ndim : (i + 1) * ndim] = (trans + p) / dim return spos def _get_site_mapping(self, spos, q2r_spos, lattice): site_map = [] for i, p in enumerate(spos): diff = q2r_spos - p diff -= np.rint(diff) distances = np.sqrt(np.sum(np.dot(diff, lattice) ** 2, axis=1)) indices = np.where(distances < self._symprec)[0] assert len(indices) == 1, "%s" % indices site_map.append(indices[0]) assert len(np.unique(site_map)) == len(spos) return np.array(site_map) phonopy-2.13.1/phonopy/interface/siesta.py000066400000000000000000000220021420207747400205730ustar00rootroot00000000000000"""SIESTA calculator interface.""" # Copyright (C) 2015 Henrique Pereira Coutada Miranda # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import re import sys import numpy as np from phonopy.file_IO import iter_collect_forces from phonopy.interface.vasp import check_forces, get_drift_forces from phonopy.structure.atoms import PhonopyAtoms as Atoms from phonopy.units import Bohr def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): """Parse forces from output files.""" hook = "" # Just for skipping the first line is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) siesta_forces = iter_collect_forces( filename, num_atoms, hook, [1, 2, 3], word="" ) if check_forces(siesta_forces, num_atoms, filename, verbose=verbose): drift_force = get_drift_forces( siesta_forces, filename=filename, verbose=verbose ) force_sets.append(np.array(siesta_forces) - drift_force) else: is_parsed = False if is_parsed: return force_sets else: return [] def read_siesta(filename): """Read crystal structure.""" siesta_in = SiestaIn(open(filename).read()) numbers = siesta_in._tags["atomicnumbers"] alat = siesta_in._tags["latticeconstant"] lattice = siesta_in._tags["latticevectors"] positions = siesta_in._tags["atomiccoordinates"] atypes = siesta_in._tags["chemicalspecieslabel"] cell = Atoms(numbers=numbers, cell=lattice, scaled_positions=positions) coordformat = siesta_in._tags["atomiccoordinatesformat"] if coordformat == "fractional" or coordformat == "scaledbylatticevectors": cell.set_scaled_positions(positions) elif coordformat == "scaledcartesian": cell.set_positions(np.array(positions) * alat) elif coordformat == "notscaledcartesianang" or coordformat == "ang": cell.set_positions(np.array(positions) / Bohr) elif coordformat == "notscaledcartesianbohr" or coordformat == "bohr": cell.set_positions(np.array(positions)) else: print( "The format %s for the AtomicCoordinatesFormat is not " "implemented." % coordformat ) sys.exit(1) return cell, atypes def write_siesta(filename, cell, atypes): """Write cell to file.""" with open(filename, "w") as w: w.write(get_siesta_structure(cell, atypes)) def write_supercells_with_displacements( supercell, cells_with_displacements, ids, atypes, pre_filename="supercell", width=3 ): """Write supercells with displacements to files.""" write_siesta("%s.fdf" % pre_filename, supercell, atypes) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}.fdf".format( i, pre_filename=pre_filename, width=width ) write_siesta(filename, cell, atypes) def get_siesta_structure(cell, atypes): """Return SIESTA structure in text.""" lattice = cell.get_cell() positions = cell.get_scaled_positions() chemical_symbols = cell.get_chemical_symbols() lines = "" lines += "NumberOfAtoms %d\n\n" % len(positions) lines += "%block LatticeVectors\n" lines += ((" %21.16f" * 3 + "\n") * 3) % tuple(lattice.ravel()) lines += "%endblock LatticeVectors\n\n" lines += "AtomicCoordinatesFormat Fractional\n\n" lines += "LatticeConstant 1.0 Bohr\n\n" lines += "%block AtomicCoordinatesAndAtomicSpecies\n" for pos, i in zip(positions, chemical_symbols): lines += ("%21.16lf" * 3 + " %d\n") % tuple(pos.tolist() + [atypes[i]]) lines += "%endblock AtomicCoordinatesAndAtomicSpecies\n" return lines class SiestaIn: """Class to create SIESTA input file.""" _num_regex = r"([+-]?\d+(?:\.\d*)?(?:[eE][-+]?\d+)?)" _tags = { "latticeconstant": 1.0, "latticeconstantunit": None, "chemicalspecieslabel": None, "atomiccoordinatesformat": None, "atomicnumbers": None, "atomicspecies": None, "atomiccoordinates": None, } def __init__(self, lines): """Init method.""" self._collect(lines) def _collect(self, lines): """Collect values. This routine reads the following from the Siesta file: - atomic positions - cell_parameters - atomic_species """ for tag, value, unit in re.findall( r"([\.A-Za-z]+)\s+%s\s+([A-Za-z]+)?" % self._num_regex, lines ): tag = tag.lower() unit = unit.lower() if tag == "latticeconstant": self._tags["latticeconstantunit"] = unit.capitalize() if unit == "ang": self._tags[tag] = float(value) / Bohr elif unit == "bohr": self._tags[tag] = float(value) else: raise ValueError("Unknown LatticeConstant unit: {}".format(unit)) for tag, value in re.findall(r"([\.A-Za-z]+)[ \t]+([a-zA-Z]+)", lines): tag = tag.replace("_", "").lower() if tag == "atomiccoordinatesformat": self._tags[tag] = value.strip().lower() # check if the necessary tags are present self._check_present("atomiccoordinatesformat") acell = self._tags["latticeconstant"] # capture the blocks blocks = re.findall( r"%block\s+([A-Za-z_]+)\s*\n((?:.+\n)+?(?=(?:\s+)?%endblock))", lines, re.MULTILINE, ) for tag, block in blocks: tag = tag.replace("_", "").lower() if tag == "chemicalspecieslabel": block_array = block.split("\n")[:-1] self._tags["atomicnumbers"] = dict( [map(int, species.split()[:2]) for species in block_array] ) self._tags[tag] = dict( [ (lambda x: (x[2], int(x[0])))(species.split()) for species in block_array ] ) elif tag == "latticevectors": self._tags[tag] = [ [float(v) * acell for v in vector.split()] for vector in block.split("\n")[:3] ] elif tag == "atomiccoordinatesandatomicspecies": block_array = block.split("\n")[:-1] self._tags["atomiccoordinates"] = [ [float(x) for x in atom.split()[:3]] for atom in block_array ] self._tags["atomicspecies"] = [ int(atom.split()[3]) for atom in block_array ] # check if the block are present self._check_present("atomicspecies") self._check_present("atomiccoordinates") self._check_present("latticevectors") self._check_present("chemicalspecieslabel") # translate the atomicspecies to atomic numbers self._tags["atomicnumbers"] = [ self._tags["atomicnumbers"][atype] for atype in self._tags["atomicspecies"] ] def _check_present(self, tag): if not self._tags[tag]: print("%s not present" % tag) sys.exit(1) def __str__(self): """Return tags.""" return self._tags if __name__ == "__main__": from phonopy.structure.symmetry import Symmetry cell, atypes = read_siesta(sys.argv[1]) symmetry = Symmetry(cell) print("# %s" % symmetry.get_international_table()) print(get_siesta_structure(cell, atypes)) phonopy-2.13.1/phonopy/interface/turbomole.py000066400000000000000000000212051420207747400213170ustar00rootroot00000000000000"""CRYSTAL calculator interface.""" # Copyright (C) 2019 Antti J. Karttunen (antti.j.karttunen@iki.fi) # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import os import sys import numpy as np from phonopy.interface.vasp import check_forces, get_drift_forces from phonopy.structure.atoms import PhonopyAtoms as Atoms def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): """Parse forces from output files.""" # Filenames = subdirectories supercell-001, supercell-002, ... force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) f_gradient = open(os.path.join(filename, "gradient")) lines = f_gradient.readlines() f_gradient.close() # Structure of the gradient file: # $grad cartesian gradients # cycle = 1 SCF energy = -578.5931883878 |dE/dxyz| = 0.000007 # coordinates (num_atoms lines) # gradients (num_atoms lines) # $end turbomole_forces = [] for line in lines[2 + num_atoms : 2 + 2 * num_atoms]: # Replace D with E in double precision floats turbomole_forces.append([float(x.replace("D", "E")) for x in line.split()]) # Change from gradient to force by inverting the sign # Units: hartree / Bohr turbomole_forces = np.negative(turbomole_forces) if check_forces(turbomole_forces, num_atoms, filename, verbose=verbose): is_parsed = True drift_force = get_drift_forces( turbomole_forces, filename=filename, verbose=verbose ) force_sets.append(np.array(turbomole_forces) - drift_force) else: is_parsed = False if is_parsed: return force_sets else: return [] def read_turbomole(filename): """Read crystal structure.""" # filename is typically "control" f_turbomole = open(filename) turbomole_in = TurbomoleIn(f_turbomole.readlines()) f_turbomole.close() tags = turbomole_in.get_tags() cell = Atoms( cell=tags["lattice_vectors"], symbols=tags["atomic_species"], positions=tags["coordinates"], ) return cell def write_turbomole(filename, cell): """Write cell to file.""" # Write geometry in a new directory # Check if directory exists (directory supercell will already exist for phono3py) if not os.path.exists(filename): os.mkdir(filename) # Create control file lines = "$title " + filename + "\n" lines += "$symmetry c1\n" lines += "$coord file=coord\n" lines += "$periodic 3\n" lines += "$kpoints\n" lines += " nkpoints KPOINTS_HERE\n" lines += "$scfconv 10\n" lines += "$lattice\n" lattice = cell.get_cell() for lattvec in lattice: lines += ("%12.8f" * 3 + "\n") % tuple(lattvec) lines += "$end\n" f_control = open(os.path.join(filename, "control"), "w") f_control.write(lines) f_control.close() # Create coord file symbols = cell.get_chemical_symbols() positions = cell.get_positions() lines = "$coord\n" for atom, pos in zip(symbols, positions): lines += ("%16.12f" * 3 + " %s\n") % (pos[0], pos[1], pos[2], atom.lower()) lines += "$end\n" f_coord = open(os.path.join(filename, "coord"), "w") f_coord.write(lines) f_coord.close() def write_supercells_with_displacements( supercell, cells_with_displacements, ids, pre_filename="supercell", width=3 ): """Write supercells with displacements to files.""" write_turbomole(pre_filename, supercell) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}".format( i, pre_filename=pre_filename, width=width ) write_turbomole(filename, cell) class TurbomoleIn: """Class to create TURBOMOLE input file.""" def __init__(self, lines): """Init method.""" self._tags = { "lattice_vectors": None, "atomic_species": None, "coordinates": None, } self._values = None self._collect(lines) def get_tags(self): """Return tags.""" return self._tags def _collect(self, lines): # Reads TURBOMOLE control and coord files # (lattice vectors, cartesian atomic positions). ll = 0 lattvecs = [] aspecies = [] coords = [] while ll < len(lines): line = lines[ll] # Look for lattice vectors # Only supports atomic units, $lattice angs not supported if "$lattice" in line: # 0.00000000000 5.17898186576 5.17898186576 for lattvec in lines[ll + 1 : ll + 4]: lattvecs.append([float(x) for x in lattvec.split()]) ll += 4 # Look for Cartesian coordinates. # They can be in another file or embedded in control: # 1) $coord file=coord # 2) $coord # 2.58949092075 2.58949092075 2.58949092075 si elif "$coord" in line: if line.strip() == "$coord": # Embdedded coordinates. ll += 1 while ll < len(lines): atom = lines[ll].split() if len(atom) == 4: coords.append([float(x) for x in atom[0:3]]) aspecies.append( atom[3].title() ) # Convert si to Si, c to C, etc. ll += 1 else: # End of $coord, go back to the main while loop to interpret # the current line break elif line.find("file=") > 6: # Cross-reference to another file coordfile = line.split("=")[1].strip() f_coord = open(coordfile) for coordline in f_coord: # 2.58949092075 2.58949092075 2.58949092075 si atom = coordline.split() if len(atom) == 4: coords.append([float(x) for x in atom[0:3]]) aspecies.append( atom[3].title() ) # Convert si to Si, c to C, etc. f_coord.close() ll += 1 else: # $coordinateupdate or invalid $coord line ll += 1 else: ll += 1 if len(lattvecs) == 3 and len(aspecies) > 0 and len(aspecies) == len(coords): self._tags["lattice_vectors"] = lattvecs self._tags["atomic_species"] = aspecies self._tags["coordinates"] = coords else: print("TURBOMOLE-interface: Error parsing TURBOMOLE output file") if __name__ == "__main__": from phonopy.structure.symmetry import Symmetry cell = read_turbomole(sys.argv[1]) symmetry = Symmetry(cell) print("# %s" % symmetry.get_international_table()) phonopy-2.13.1/phonopy/interface/vasp.py000066400000000000000000001315161420207747400202670ustar00rootroot00000000000000"""VASP calculator interface.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import warnings import xml.etree.cElementTree as etree import xml.parsers.expat from io import StringIO import numpy as np from phonopy.file_IO import write_FORCE_CONSTANTS, write_force_constants_to_hdf5 from phonopy.structure.atoms import PhonopyAtoms, atom_data, symbol_map from phonopy.structure.symmetry import elaborate_borns_and_epsilon from phonopy.units import VaspToTHz def check_forces(forces, num_atom, filename, verbose=True): """Check a set of forces and show message if it is wrong.""" if len(forces) != num_atom: if verbose: stars = "*" * len(filename) print("") print("***************%s***************" % stars) print('***** Parsing "%s" failed. *****' % filename) print("***************%s***************" % stars) return False else: return True def get_drift_forces(forces, filename=None, verbose=True): """Calculate drift force and show it.""" drift_force = np.sum(forces, axis=0) / len(forces) if verbose: if filename is None: print( "Drift force: %12.8f %12.8f %12.8f to be subtracted" % tuple(drift_force) ) else: print('Drift force of "%s" to be subtracted' % filename) print("%12.8f %12.8f %12.8f" % tuple(drift_force)) sys.stdout.flush() return drift_force def get_scaled_positions_lines(scaled_positions): """Return text lines of scaled positions.""" return "\n".join(_get_scaled_positions_lines(scaled_positions)) def sort_positions_by_symbols(symbols, positions): """Sort atomic positions by symbols.""" from collections import Counter # unique symbols in order of first appearance in 'symbols' reduced_symbols = _unique_stable(symbols) # counts of each symbol counts_dict = Counter(symbols) counts_list = [counts_dict[s] for s in reduced_symbols] # sort positions by symbol (using the order defined by reduced_symbols). # using a stable sort algorithm matches the behavior of previous versions # of phonopy (but is not otherwise necessary) sort_keys = [reduced_symbols.index(i) for i in symbols] perm = _argsort_stable(sort_keys) sorted_positions = positions[perm] return counts_list, reduced_symbols, sorted_positions, perm def parse_set_of_forces(num_atoms, forces_filenames, use_expat=True, verbose=True): """Parse sets of forces of files.""" if verbose: sys.stdout.write("counter (file index): ") count = 0 is_parsed = True force_sets = [] force_files = forces_filenames for filename in force_files: with open(filename, "rb") as fp: if verbose: sys.stdout.write("%d " % (count + 1)) vasprun = Vasprun(fp, use_expat=use_expat) try: forces = vasprun.read_forces() except (RuntimeError, ValueError, xml.parsers.expat.ExpatError) as err: msg = ( 'Could not parse "%s". Probably this vasprun.xml ' "is broken or some value diverges. Check this " "calculation carefully before sending questions to the " "phonopy mailing list." % filename ) raise RuntimeError(msg) from err force_sets.append(forces) count += 1 if not check_forces(force_sets[-1], num_atoms, filename): is_parsed = False if verbose: print("") if is_parsed: return force_sets else: return [] def create_FORCE_CONSTANTS(filename, is_hdf5, log_level): """Parse vasprun.xml and write it into force constants file.""" force_constants, atom_types = parse_force_constants(filename) if force_constants is None: print("") print("'%s' dones not contain necessary information." % filename) return 1 if is_hdf5: try: import h5py # noqa F401 except ImportError: print("") print("You need to install python-h5py.") return 1 write_force_constants_to_hdf5(force_constants) if log_level > 0: print("force_constants.hdf5 has been created from vasprun.xml.") else: write_FORCE_CONSTANTS(force_constants) if log_level > 0: print("FORCE_CONSTANTS has been created from vasprun.xml.") if log_level > 0: print("Atom types: %s" % (" ".join(atom_types))) return 0 def parse_force_constants(filename): """Return force constants and chemical elements. Parameters ---------- filename : str File name. Returns ------- tuple : force constants and chemical elements """ vasprun = Vasprun(open(filename, "rb")) return vasprun.read_force_constants() # # read VASP POSCAR # def read_vasp(filename, symbols=None): """Parse POSCAR type file.""" with open(filename) as infile: lines = infile.readlines() return _get_atoms_from_poscar(lines, symbols) def read_vasp_from_strings(strings, symbols=None): """Parse POSCAR type string.""" return _get_atoms_from_poscar(StringIO(strings).readlines(), symbols) def _get_atoms_from_poscar(lines, symbols): line1 = [x for x in lines[0].split()] if _is_exist_symbols(line1): symbols = line1 scale = float(lines[1]) cell = [] for i in range(2, 5): cell.append([float(x) for x in lines[i].split()[:3]]) cell = np.array(cell) * scale try: num_atoms = np.array([int(x) for x in lines[5].split()]) line_at = 6 except ValueError: symbols = [x for x in lines[5].split()] num_atoms = np.array([int(x) for x in lines[6].split()]) line_at = 7 expaned_symbols = _expand_symbols(num_atoms, symbols) if lines[line_at][0].lower() == "s": line_at += 1 is_scaled = True if lines[line_at][0].lower() == "c" or lines[line_at][0].lower() == "k": is_scaled = False line_at += 1 positions = [] for i in range(line_at, line_at + num_atoms.sum()): positions.append([float(x) for x in lines[i].split()[:3]]) if is_scaled: atoms = PhonopyAtoms( symbols=expaned_symbols, cell=cell, scaled_positions=positions ) else: atoms = PhonopyAtoms(symbols=expaned_symbols, cell=cell, positions=positions) return atoms def _is_exist_symbols(symbols): for s in symbols: if not (s in symbol_map): return False return True def _expand_symbols(num_atoms, symbols=None): expanded_symbols = [] is_symbols = True if symbols is None: is_symbols = False else: if len(symbols) != len(num_atoms): is_symbols = False else: for s in symbols: if s not in symbol_map: is_symbols = False break if is_symbols: for s, num in zip(symbols, num_atoms): expanded_symbols += [s] * num else: for i, num in enumerate(num_atoms): expanded_symbols += [atom_data[i + 1][1]] * num return expanded_symbols # # write vasp POSCAR # def write_vasp(filename, cell, direct=True): """Write crystal structure to a VASP POSCAR style file. Parameters ---------- filename : str Filename. cell : PhonopyAtoms Crystal structure. direct : bool, optional In 'Direct' or not in VASP POSCAR format. Default is True. """ lines = get_vasp_structure_lines(cell, direct=direct) with open(filename, "w") as w: w.write("\n".join(lines)) def get_vasp_structure_lines(cell, direct=True, is_vasp5=True): """Generate POSCAR text lines as a list from PhonopyAtoms instance.""" (num_atoms, symbols, scaled_positions, sort_list) = sort_positions_by_symbols( cell.symbols, cell.scaled_positions ) lines = [] if is_vasp5: lines.append("generated by phonopy") else: lines.append(" ".join(["%s" % s for s in symbols])) lines.append(" 1.0") for a in cell.cell: lines.append(" %21.16f %21.16f %21.16f" % tuple(a)) if is_vasp5: lines.append(" ".join(["%s" % s for s in symbols])) lines.append(" ".join(["%4d" % n for n in num_atoms])) lines.append("Direct") lines += _get_scaled_positions_lines(scaled_positions) # VASP compiled on some system, ending by \n is necessary to read POSCAR # properly. lines.append("") return lines def write_supercells_with_displacements( supercell, cells_with_displacements, ids, pre_filename="POSCAR", width=3 ): """Write supercells with displacements to files.""" write_vasp("S%s" % pre_filename, supercell, direct=True) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}".format( i, pre_filename=pre_filename, width=width ) write_vasp(filename, cell, direct=True) def _get_scaled_positions_lines(scaled_positions): # map into 0 <= x < 1. # (the purpose of the second '% 1' is to handle a surprising # edge case for small negative numbers: '-1e-30 % 1 == 1.0') unit_positions = scaled_positions % 1 % 1 return [ " %19.16f %19.16f %19.16f" % tuple(vec) for vec in unit_positions.tolist() # lists are faster for iteration ] # Get all unique values from a iterable. # Unlike `list(set(iterable))`, this is a stable algorithm; # items are returned in order of their first appearance. def _unique_stable(iterable): seen_list = [] seen_set = set() for x in iterable: if x not in seen_set: seen_set.add(x) seen_list.append(x) return seen_list # Alternative to `np.argsort(keys)` that uses a stable sorting algorithm # so that indices tied for the same value are listed in increasing order def _argsort_stable(keys): # Python's built-in sort algorithm is a stable sort return sorted(range(len(keys)), key=keys.__getitem__) # # Non-analytical term # def get_born_vasprunxml( filename="vasprun.xml", primitive_matrix=None, supercell_matrix=None, is_symmetry=True, symmetrize_tensors=False, symprec=1e-5, ): """Parse vasprun.xml to get NAC parameters. In phonopy, primitive cell is created through the path of unit cell -> supercell -> primitive cell. To trace this path exactly, `primitive_matrix` and `supercell_matrix` can be given, but these are optional. Returns ------- See elaborate_borns_and_epsilon. """ with open(filename, "rb") as f: vasprun = VasprunxmlExpat(f) try: vasprun.parse() except xml.parsers.expat.ExpatError: raise xml.parsers.expat.ExpatError( 'Could not parse "%s". Please check the content.' % filename ) except ValueError: raise ValueError( 'Could not parse "%s". Please check the content.' % filename ) return elaborate_borns_and_epsilon( vasprun.cell, vasprun.born, vasprun.epsilon, primitive_matrix=primitive_matrix, supercell_matrix=supercell_matrix, is_symmetry=is_symmetry, symmetrize_tensors=symmetrize_tensors, symprec=symprec, ) def get_born_OUTCAR( poscar_filename="POSCAR", outcar_filename=None, primitive_matrix=None, supercell_matrix=None, is_symmetry=True, symmetrize_tensors=False, symprec=1e-5, ): """Parse OUTCAR to get NAC parameters. Returns ------- See elaborate_borns_and_epsilon. """ if outcar_filename is None: filename = "OUTCAR" else: filename = outcar_filename ucell = read_vasp(poscar_filename) borns, epsilon = _read_born_and_epsilon_from_OUTCAR(filename) if len(borns) == 0 or len(epsilon) == 0: return None else: return elaborate_borns_and_epsilon( ucell, borns, epsilon, primitive_matrix=primitive_matrix, supercell_matrix=supercell_matrix, is_symmetry=is_symmetry, symmetrize_tensors=symmetrize_tensors, symprec=symprec, ) def _read_born_and_epsilon_from_OUTCAR(filename): with open(filename) as outcar: borns = [] epsilon = [] while True: line = outcar.readline() if not line: break if "NIONS" in line: num_atom = int(line.split()[11]) if "MACROSCOPIC STATIC DIELECTRIC TENSOR" in line: epsilon = [] outcar.readline() epsilon.append([float(x) for x in outcar.readline().split()]) epsilon.append([float(x) for x in outcar.readline().split()]) epsilon.append([float(x) for x in outcar.readline().split()]) if "BORN" in line: outcar.readline() line = outcar.readline() if "ion" in line: for i in range(num_atom): born = [] born.append([float(x) for x in outcar.readline().split()][1:]) born.append([float(x) for x in outcar.readline().split()][1:]) born.append([float(x) for x in outcar.readline().split()][1:]) outcar.readline() borns.append(born) borns = np.array(borns, dtype="double") epsilon = np.array(epsilon, dtype="double") return borns, epsilon # # vasprun.xml handling # class VasprunWrapper: """VasprunWrapper class. This is used to fix broken vasprun.xml of VASP 5.2.8 at PRECFOCK. """ def __init__(self, fileptr): """Init method.""" self._fileptr = fileptr def read(self, size=None): """Replace broken PRECFOCK.""" element = self._fileptr.next() if element.find("PRECFOCK") == -1: return element else: return '' class Vasprun: """vasprun.xml parser class.""" def __init__(self, fileptr, use_expat=False): """Init method.""" self._fileptr = fileptr self._use_expat = use_expat def read_forces(self): """Read forces either using expat or etree.""" if self._use_expat: return self._parse_expat_vasprun_xml() else: vasprun_etree = self._parse_etree_vasprun_xml(tag="varray") return self._get_forces(vasprun_etree) def read_force_constants(self): """Read force constants using etree.""" vasprun = self._parse_etree_vasprun_xml() return self._get_force_constants(vasprun) def _get_forces(self, vasprun_etree): """Return forces using etree. vasprun_etree = etree.iterparse(fileptr, tag='varray') """ forces = [] for event, element in vasprun_etree: if element.attrib["name"] == "forces": for v in element: forces.append([float(x) for x in v.text.split()]) return np.array(forces) def _get_force_constants(self, vasprun_etree): """Read hessian and calculate force constants. Hessian elements include sqrt(mass_a * mass_b) of two atoms a and b. To obtain force constants, atomic masses are parsed from vasprun.xml and those sqrt VASP masses are multiplied to the Hessian elements. In VASP-6, the unit is transformed to THz^2. To recover the unit of eV/Angstrom^2, the unit conversion factor is multiplied. """ fc_tmp = None version_nums = None num_atom = 0 for event, element in vasprun_etree: # VASP version if element.tag == "generator": for element_i in element.findall("./i"): if element_i.attrib["name"] == "version": version_str = element_i.text.strip() version_nums = [int(v) for v in version_str.split(".")] if num_atom == 0: atomtypes = self._get_atomtypes(element) if atomtypes: num_atoms, elements, elem_masses = atomtypes[:3] num_atom = np.sum(num_atoms) masses = [] for n, m in zip(num_atoms, elem_masses): masses += [m] * n # Get Hessian matrix (normalized by masses) if element.tag == "varray": if element.attrib["name"] == "hessian": fc_tmp = [] for v in element.findall("./v"): fc_tmp.append([float(x) for x in v.text.strip().split()]) if fc_tmp is None: return None, None else: fc_tmp = np.array(fc_tmp) if fc_tmp.shape != (num_atom * 3, num_atom * 3): return False force_constants = np.zeros((num_atom, num_atom, 3, 3), dtype="double") for i in range(num_atom): for j in range(num_atom): force_constants[i, j] = fc_tmp[ i * 3 : (i + 1) * 3, j * 3 : (j + 1) * 3 ] # Inverse normalization by atomic weights for i in range(num_atom): for j in range(num_atom): force_constants[i, j] *= -np.sqrt(masses[i] * masses[j]) # Recover the unit of eV/Angstrom^2 for VASP-6. if version_nums is not None and len(version_nums) > 1: if version_nums[0] == 6 and version_nums[1] > 1: force_constants /= VaspToTHz ** 2 return force_constants, elements def _get_atomtypes(self, element): atom_types = [] masses = [] valences = [] num_atoms = [] if element.tag == "atominfo": for element_array in element.findall("./array"): if ( "name" in element_array.attrib and element_array.attrib["name"] == "atomtypes" ): for rc in element_array.findall("./set/rc"): atom_info = [x.text for x in rc.findall("./c")] num_atoms.append(int(atom_info[0])) atom_types.append(atom_info[1].strip()) masses.append(float(atom_info[2])) valences.append(float(atom_info[3])) return num_atoms, atom_types, masses, valences return None def _parse_etree_vasprun_xml(self, tag=None): if self._is_version528(): return self._parse_by_etree(VasprunWrapper(self._fileptr), tag=tag) else: return self._parse_by_etree(self._fileptr, tag=tag) def _parse_by_etree(self, fileptr, tag=None): for event, elem in etree.iterparse(fileptr): if tag is None or elem.tag == tag: yield event, elem def _parse_expat_vasprun_xml(self): if self._is_version528(): return self._parse_by_expat(VasprunWrapper(self._fileptr)) else: return self._parse_by_expat(self._fileptr) def _parse_by_expat(self, fileptr): vasprun = VasprunxmlExpat(fileptr) try: vasprun.parse() except xml.parsers.expat.ExpatError: raise except ValueError: raise except Exception: raise return vasprun.forces[-1] def _is_version528(self): for line in self._fileptr: if '"version"' in str(line): self._fileptr.seek(0) if "5.2.8" in str(line): sys.stdout.write( "\n" "**********************************************\n" "* A special routine was used for VASP 5.2.8. *\n" "**********************************************\n" ) return True else: return False class VasprunxmlExpat: """Class to parse vasprun.xml by Expat.""" def __init__(self, fileptr): """Init method. Parameters ---------- fileptr: binary stream E.g., by open(filename, "rb") """ import xml.parsers.expat self._fileptr = fileptr self._is_forces = False self._is_stress = False self._is_positions = False self._is_symbols = False self._is_basis = False self._is_volume = False self._is_energy = False self._is_k_weights = False self._is_eigenvalues = False self._is_epsilon = False self._is_born = False self._is_efermi = False self._is_generation = False self._is_divisions = False self._is_NELECT = False self._is_v = False self._is_i = False self._is_rc = False self._is_c = False self._is_set = False self._is_r = False self._is_field = False self._is_scstep = False self._is_structure = False self._is_projected = False self._is_proj_eig = False self._is_field_string = False self._is_pseudopotential = False self._all_forces = [] self._all_stress = [] self._all_points = [] self._all_lattice = [] self._all_energies = [] self._all_volumes = [] self._born = [] self._forces = None self._stress = None self._points = None self._lattice = None self._energies = None self._epsilon = None self._born_atom = None self._k_weights = None self._k_mesh = None self._eigenvalues = None self._eig_state = [0, 0] self._projectors = None self._proj_state = [0, 0, 0] self._field_val = None self._pseudopotentials = [] self._ps_atom = None self._p = xml.parsers.expat.ParserCreate() self._p.buffer_text = True self._p.StartElementHandler = self._start_element self._p.EndElementHandler = self._end_element self._p.CharacterDataHandler = self._char_data self.efermi = None self.symbols = None self.NELECT = None self._cbuf = None def parse(self): """Parse file pointer of vasprun.xml.""" self._p.ParseFile(self._fileptr) @property def forces(self): """Return forces.""" return np.array(self._all_forces, dtype="double", order="C") def get_forces(self): """Return forces.""" warnings.warn( "VasprunxmlExpat.get_forces()) is deprecated. " "Use VasprunxmlExpat.forces attribute.", DeprecationWarning, ) return self.forces @property def stress(self): """Return stress tensor.""" return np.array(self._all_stress, dtype="double", order="C") def get_stress(self): """Return stress tensor.""" warnings.warn( "VasprunxmlExpat.get_stress()) is deprecated. " "Use VasprunxmlExpat.stress attribute.", DeprecationWarning, ) return self.stress @property def epsilon(self): """Return dielectric constant tensor.""" return np.array(self._epsilon, dtype="double", order="C") def get_epsilon(self): """Return dielectric constant tensor.""" warnings.warn( "VasprunxmlExpat.get_epsilon()) is deprecated. " "Use VasprunxmlExpat.epsilon attribute.", DeprecationWarning, ) return self.epsilon def get_efermi(self): """Return efermi.""" warnings.warn( "VasprunxmlExpat.get_efermi()) is deprecated. " "Use VasprunxmlExpat.efermi attribute.", DeprecationWarning, ) return self.efermi @property def born(self): """Return Born effective charges.""" return np.array(self._born, dtype="double", order="C") def get_born(self): """Return Born effective charges.""" return self.born @property def points(self): """Return all atomic positions of structure optimization steps.""" return np.array(self._all_points, dtype="double", order="C") def get_points(self): """Return all atomic positions of structure optimization steps.""" warnings.warn( "VasprunxmlExpat.get_points()) is deprecated. " "Use VasprunxmlExpat.points attribute.", DeprecationWarning, ) return self.points @property def lattice(self): """Return all basis vectors of structure optimization steps. Each basis vectors are in row vectors (a, b, c) """ return np.array(self._all_lattice, dtype="double", order="C") def get_lattice(self): """Return all basis vectors of structure optimization steps.""" warnings.warn( "VasprunxmlExpat.get_lattice()) is deprecated. " "Use VasprunxmlExpat.lattice attribute.", DeprecationWarning, ) return self.lattice @property def volume(self): """Return all cell volumes of structure optimization steps.""" return np.array(self._all_volumes, dtype="double") def get_symbols(self): """Return atomic symbols.""" warnings.warn( "VasprunxmlExpat.get_symbols()) is deprecated. " "Use VasprunxmlExpat.symbols attribute.", DeprecationWarning, ) return self.symbols @property def energies(self): """Return energies. Returns ------- ndarray dtype='double' shape=(structure opt. steps, 3) [free energy TOTEN, energy(sigma->0), entropy T*S EENTRO] """ return np.array(self._all_energies, dtype="double", order="C") def get_energies(self): """Return energies.""" warnings.warn( "VasprunxmlExpat.get_energies()) is deprecated. " "Use VasprunxmlExpat.energies attribute.", DeprecationWarning, ) return self.energies @property def k_mesh(self): """Return k_mesh.""" return np.array(self._k_mesh, dtype="intc") @property def k_weights(self): """Return k_weights. Returns ------- ndarray Geometric k-point weights. The sum is normalized to 1, i.e., Number of arms of k-star in BZ divided by number of all k-points. dtype='double' shape=(irreducible_kpoints,) """ return np.array(self._k_weights, dtype="double") def get_k_weights(self): """Return k_weights.""" warnings.warn( "VasprunxmlExpat.get_k_weights()) is deprecated. " "Use VasprunxmlExpat.k_weights attribute.", DeprecationWarning, ) return self.k_weights @property def k_weights_int(self): """Return k_weights in integers. Returns ------- ndarray Geometric k-point weights (number of arms of k-star in BZ). dtype='intc' shape=(irreducible_kpoints,) """ nk = np.prod(self.k_mesh) _weights = self.k_weights * nk weights = np.rint(_weights).astype("intc") assert (np.abs(weights - _weights) < 1e-7 * nk).all() return np.array(weights, dtype="intc") @property def eigenvalues(self): """Return eigenvalues. Returns ------- ndarray Eigenvalues and occupations (the last index) dtype='double' shape=(spin, kpoints, bands, 2) """ return np.array(self._eigenvalues, dtype="double", order="C") def get_eigenvalues(self): """Return eigenvalues.""" warnings.warn( "VasprunxmlExpat.get_eigenvalues()) is deprecated. " "Use VasprunxmlExpat.eigenvalues attribute.", DeprecationWarning, ) return self.eigenvalues @property def projectors(self): """Return projectors.""" return self._projectors def get_projectors(self): """Return projectors.""" warnings.warn( "VasprunxmlExpat.get_projectors()) is deprecated. " "Use VasprunxmlExpat.projectors attribute.", DeprecationWarning, ) return self.projectors @property def pseudopotentials(self): """Return pseudo potential information. Example: [[2, u'N', 14.001, 5.0, u'PAW_PBE N 08Apr2002'], [2, u'Ga', 69.723, 13.0, u'PAW_PBE Ga_d 06Jul2010']] """ return self._pseudopotentials def get_pseudopotentials(self): """Return pseudo potential information.""" warnings.warn( "VasprunxmlExpat.get_pseudopotentials()) is deprecated. " "Use VasprunxmlExpat.pseudopotentials attribute.", DeprecationWarning, ) return self.pseudopotentials @property def cell(self): """Return cell in PhonopyAtoms.""" return PhonopyAtoms( symbols=self.symbols, scaled_positions=self.points[-1], cell=self.lattice[-1], ) def _start_element(self, name, attrs): # Used not to collect energies in if name == "scstep": self._is_scstep = True # Used not to collect basis and positions in # # if name == "structure": if "name" in attrs.keys(): self._is_structure = True if ( self._is_forces or self._is_stress or self._is_epsilon or self._is_born or self._is_positions or self._is_basis or self._is_volume or self._is_k_weights or self._is_generation ): if name == "v": self._cbuf = "" self._is_v = True if "name" in attrs.keys(): if attrs["name"] == "divisions": self._is_divisions = True if name == "varray": if "name" in attrs.keys(): if attrs["name"] == "forces": self._is_forces = True self._forces = [] if attrs["name"] == "stress": self._is_stress = True self._stress = [] if attrs["name"] == "weights": self._is_k_weights = True self._k_weights = [] if attrs["name"] == "epsilon" or attrs["name"] == "epsilon_scf": self._is_epsilon = True self._epsilon = [] if not self._is_structure: if attrs["name"] == "positions": self._is_positions = True self._points = [] if attrs["name"] == "basis": self._is_basis = True self._lattice = [] if name == "field": if "type" in attrs: self._cbuf = "" if attrs["type"] == "string": self._is_field_string = True else: self._is_field = True if name == "generation": self._is_generation = True if name == "i": if "name" in attrs.keys(): self._cbuf = "" if attrs["name"] == "efermi": self._is_i = True self._is_efermi = True if attrs["name"] == "NELECT": self._is_i = True self._is_NELECT = True if not self._is_structure and attrs["name"] == "volume": self._is_i = True self._is_volume = True if self._is_energy and name == "i": self._cbuf = "" self._is_i = True if name == "energy" and (not self._is_scstep): self._is_energy = True self._energies = [] if self._is_symbols and name == "rc": self._is_rc = True if self._is_symbols and self._is_rc and name == "c": self._cbuf = "" self._is_c = True if self._is_born and name == "set": self._is_set = True self._born_atom = [] if self._field_val == "pseudopotential": if name == "set": self._is_set = True if name == "rc" and self._is_set: self._is_rc = True self._ps_atom = [] if name == "c": self._cbuf = "" self._is_c = True if name == "array": if "name" in attrs.keys(): if attrs["name"] == "atoms": self._is_symbols = True self.symbols = [] if attrs["name"] == "born_charges": self._is_born = True if self._is_projected and not self._is_proj_eig: if name == "set": if "comment" in attrs.keys(): if "spin" in attrs["comment"]: self._projectors.append([]) spin_num = int(attrs["comment"].replace("spin", "")) self._proj_state = [spin_num - 1, -1, -1] if "kpoint" in attrs["comment"]: self._projectors[self._proj_state[0]].append([]) k_num = int(attrs["comment"].split()[1]) self._proj_state[1:3] = k_num - 1, -1 if "band" in attrs["comment"]: s, k = self._proj_state[:2] self._projectors[s][k].append([]) b_num = int(attrs["comment"].split()[1]) self._proj_state[2] = b_num - 1 if name == "r": self._cbuf = "" self._is_r = True if self._is_eigenvalues: if name == "set": if "comment" in attrs.keys(): if "spin" in attrs["comment"]: self._eigenvalues.append([]) spin_num = int(attrs["comment"].split()[1]) self._eig_state = [spin_num - 1, -1] if "kpoint" in attrs["comment"]: self._eigenvalues[self._eig_state[0]].append([]) k_num = int(attrs["comment"].split()[1]) self._eig_state[1] = k_num - 1 if name == "r": self._cbuf = "" self._is_r = True if name == "projected": self._is_projected = True self._projectors = [] if name == "eigenvalues": if self._is_projected: self._is_proj_eig = True else: self._is_eigenvalues = True self._eigenvalues = [] def _end_element(self, name): if name == "scstep": self._is_scstep = False if name == "structure" and self._is_structure: self._is_structure = False if name == "varray": if self._is_forces: self._is_forces = False self._all_forces.append(self._forces) if self._is_stress: self._is_stress = False self._all_stress.append(self._stress) if self._is_k_weights: self._is_k_weights = False if self._is_positions: self._is_positions = False self._all_points.append(self._points) if self._is_basis: self._is_basis = False self._all_lattice.append(self._lattice) if self._is_epsilon: self._is_epsilon = False if name == "generation": if self._is_generation: self._is_generation = False if name == "array": if self._is_symbols: self._is_symbols = False if self._is_born: self._is_born = False if name == "energy" and (not self._is_scstep): self._is_energy = False self._all_energies.append(self._energies) if name == "v": self._run_v() self._is_v = False if self._is_divisions: self._is_divisions = False if name == "i": self._run_i() self._is_i = False if self._is_efermi: self._is_efermi = False if self._is_NELECT: self._is_NELECT = False if self._is_volume: self._is_volume = False if name == "rc": self._is_rc = False if self._is_symbols: self.symbols.pop(-1) if name == "c": self._run_c() self._is_c = False if name == "r": self._run_r() self._is_r = False if name == "projected": self._is_projected = False if name == "eigenvalues": self._is_eigenvalues = False if self._is_projected: self._is_proj_eig = False if name == "set": self._is_set = False if self._is_born: self._born.append(self._born_atom) self._born_atom = None if name == "field": self._is_field_string = False self._is_field = False if self._field_val == "pseudopotential": if name == "set": self._is_set = False self._field_val = None if name == "rc" and self._is_set: self._is_rc = False self._pseudopotentials.append(self._ps_atom) self._ps_atom = None if name == "c": self._is_c = False def _run_v(self): if self._is_v: if self._is_forces: self._forces.append([self._to_float(x) for x in self._cbuf.split()]) if self._is_stress: self._stress.append([self._to_float(x) for x in self._cbuf.split()]) if self._is_epsilon: self._epsilon.append([self._to_float(x) for x in self._cbuf.split()]) if self._is_positions: self._points.append([self._to_float(x) for x in self._cbuf.split()]) if self._is_basis: self._lattice.append([self._to_float(x) for x in self._cbuf.split()]) if self._is_k_weights: self._k_weights.append(self._to_float(self._cbuf)) if self._is_born: self._born_atom.append([self._to_float(x) for x in self._cbuf.split()]) if self._is_generation: if self._is_divisions: self._k_mesh = [self._to_int(x) for x in self._cbuf.split()] self._cbuf = None def _run_i(self): if self._is_i: if self._is_energy: self._energies.append(self._to_float(self._cbuf.strip())) if self._is_efermi: self.efermi = self._to_float(self._cbuf.strip()) if self._is_NELECT: self.NELECT = self._to_float(self._cbuf.strip()) if self._is_volume: self._all_volumes.append(self._to_float(self._cbuf.strip())) self._cbuf = None def _run_c(self): if self._is_c: if self._is_symbols: self.symbols.append(str(self._cbuf.strip())) if self._field_val == "pseudopotential" and self._is_set and self._is_rc: if len(self._ps_atom) == 0: self._ps_atom.append(self._to_int(self._cbuf.strip())) elif len(self._ps_atom) == 1: self._ps_atom.append(self._cbuf.strip()) elif len(self._ps_atom) == 2: self._ps_atom.append(self._to_float(self._cbuf.strip())) elif len(self._ps_atom) == 3: self._ps_atom.append(self._to_float(self._cbuf.strip())) elif len(self._ps_atom) == 4: self._ps_atom.append(self._cbuf.strip()) self._cbuf = None def _run_r(self): if self._is_r: if self._is_projected and not self._is_proj_eig: s, k, b = self._proj_state vals = [self._to_float(x) for x in self._cbuf.split()] self._projectors[s][k][b].append(vals) elif self._is_eigenvalues: s, k = self._eig_state vals = [self._to_float(x) for x in self._cbuf.split()] self._eigenvalues[s][k].append(vals) self._cbuf = None def _run_field_string(self): if self._is_field_string: self._field_val = self._cbuf.strip() self._cbuf = None def _char_data(self, data): if self._cbuf is not None: self._cbuf += data def _to_float(self, x): try: val = float(x) return val except ValueError: raise def _to_int(self, x): try: val = int(x) return val except ValueError: raise # # XDATCAR # def read_XDATCAR(filename="XDATCAR"): """Read XDATCAR. Returns ------- tuple of (lattice, positions) lattice : ndarray Basis vectors in row vectors. shape=(3, 3), dtype='double', order='C' positions : ndarry Atomic points in crystallographic coordinates. shape=(MD_steps, atoms, 3), dtype='double', order='C' """ lattice = None symbols = None numbers_of_atoms = None with open(filename) as f: f.readline() scale = float(f.readline()) a = [float(x) for x in f.readline().split()[:3]] b = [float(x) for x in f.readline().split()[:3]] c = [float(x) for x in f.readline().split()[:3]] lattice = np.transpose([a, b, c]) * scale symbols = f.readline().split() numbers_of_atoms = np.array( [int(x) for x in f.readline().split()[: len(symbols)]], dtype="intc" ) if lattice is not None: data = np.loadtxt(filename, skiprows=7, comments="D", dtype="double") pos = data.reshape((-1, numbers_of_atoms.sum(), 3), order="C") lat = np.array(lattice, dtype="double", order="C") return lat, pos else: return None # # OUTCAR handling (obsolete) # def read_force_constants_OUTCAR(filename): """Read force constants from OUTCAR.""" return get_force_constants_OUTCAR(filename) def get_force_constants_OUTCAR(filename): """Read force constants from OUTCAR.""" file = open(filename) while 1: line = file.readline() if line == "": print("Force constants could not be found.") return 0 if line[:19] == " SECOND DERIVATIVES": break file.readline() num_atom = int(((file.readline().split())[-1].strip())[:-1]) fc_tmp = [] for i in range(num_atom * 3): fc_tmp.append([float(x) for x in (file.readline().split())[1:]]) fc_tmp = np.array(fc_tmp) force_constants = np.zeros((num_atom, num_atom, 3, 3), dtype=float) for i in range(num_atom): for j in range(num_atom): force_constants[i, j] = -fc_tmp[i * 3 : (i + 1) * 3, j * 3 : (j + 1) * 3] return force_constants phonopy-2.13.1/phonopy/interface/wien2k.py000066400000000000000000000337671420207747400205260ustar00rootroot00000000000000"""Wien2k calculator interface.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import numpy as np from phonopy.harmonic.force_constants import similarity_transformation from phonopy.interface.vasp import check_forces, get_drift_forces from phonopy.structure.atoms import PhonopyAtoms as Atoms from phonopy.structure.cells import get_angles, get_cell_parameters from phonopy.structure.symmetry import Symmetry def parse_set_of_forces( disps, forces_filenames, supercell, wien2k_P1_mode=False, # Only for the test symmetry_tolerance=None, verbose=True, ): """Parse forces from output files.""" if symmetry_tolerance is None: symprec = 1e-5 else: symprec = symmetry_tolerance num_atoms = supercell.get_number_of_atoms() lattice = supercell.get_cell() is_parsed = True force_sets = [] for i, (filename, disp) in enumerate(zip(forces_filenames, disps)): if verbose: sys.stdout.write("%d. " % (i + 1)) # Parse wien2k case.scf file wien2k_forces = _get_forces_wien2k(filename, lattice) if not wien2k_P1_mode: forces = _distribute_forces( supercell, disp, wien2k_forces, filename, symprec ) else: if num_atoms != len(wien2k_forces): forces = [] else: forces = wien2k_forces if check_forces(forces, num_atoms, filename, verbose=verbose): drift_force = get_drift_forces(forces, filename=filename, verbose=verbose) force_sets.append(np.array(forces) - drift_force) else: is_parsed = False if is_parsed: return force_sets else: return [] def parse_wien2k_struct(filename): """Read crystal structure.""" with open(filename) as f: # 1 _ = f.readline().rstrip() # 2 num_site = int(f.readline()[27:30]) # 3 f.readline() # 4 line = f.readline() a = float(line[0:10]) b = float(line[10:20]) c = float(line[20:30]) alpha = float(line[30:40]) beta = float(line[40:50]) gamma = float(line[50:60]) lattice = _transform_axis(alpha, beta, gamma, a, b, c) symbols = [] positions = [] npts = [] r0s = [] rmts = [] for i in range(num_site): # 5 line = f.readline() x = float(line[12:22]) y = float(line[25:35]) z = float(line[38:48]) positions.append([x, y, z]) # 6 line = f.readline() multi = int(line[15:17]) for j in range(multi - 1): line = f.readline() x = float(line[12:22]) y = float(line[25:35]) z = float(line[38:48]) positions.append([x, y, z]) # 7 line = f.readline() chemical_symbol = line[0:2].strip() npt = int(line[15:20]) r0 = float(line[25:35]) rmt = float(line[40:50]) for j in range(multi): symbols.append(chemical_symbol) npts.append(npt) r0s.append(r0) rmts.append(rmt) # 8 - 10 for j in range(3): f.readline() cell = Atoms(symbols=symbols, scaled_positions=positions, cell=lattice) return cell, npts, r0s, rmts def write_supercells_with_displacements( supercell, cells_with_displacements, ids, npts, r0s, rmts, num_unitcells_in_supercell, pre_filename="wien2k", width=3, ): """Write supercells with displacements to files.""" npts_super = [] r0s_super = [] rmts_super = [] for i, j, k in zip(npts, r0s, rmts): for _ in range(num_unitcells_in_supercell): npts_super.append(i) r0s_super.append(j) rmts_super.append(k) _pre_filename = pre_filename.split("/")[-1] + "S" write_wein2k(_pre_filename, supercell, npts_super, r0s_super, rmts_super) for i, cell in zip(ids, cells_with_displacements): symmetry = Symmetry(cell) filename = "{pre_filename}-{0:0{width}}.in".format( i, pre_filename=_pre_filename, width=width ) print( "Number of non-equivalent atoms in %s: %d" % (filename, len(symmetry.get_independent_atoms())) ) write_wein2k(filename, cell, npts_super, r0s_super, rmts_super) def write_wein2k(filename, cell, npts, r0s, rmts): """Write cell to file.""" with open(filename, "w") as w: w.write(_get_wien2k_struct(cell, npts, r0s, rmts)) def _get_wien2k_struct(cell, npts, r0s, rmts): num_atom = cell.get_number_of_atoms() lattice = cell.get_cell() a, b, c = get_cell_parameters(lattice) alpha, beta, gamma = get_angles(lattice) positions = cell.get_scaled_positions() symbols = cell.get_chemical_symbols() numbers = cell.get_atomic_numbers() text = "" # 1 text += "Title\n" # 2 text += "%-4s%23s%3d\n" % ("P", "LATTICE,NONEQUIV.ATOMS:", num_atom) # 3 text += "%13s%4s\n" % ("MODE OF CALC=", "RELA") # 4 text += "%10.6f%10.6f%10.6f%10.6f%10.6f%10.6f\n" % (a, b, c, alpha, beta, gamma) for i, pos in enumerate(positions): for j in (0, 1, 2): if pos[j] < 0: pos[j] += 1 if int(float("%10.8f" % pos[j])) == 1: pos[j] = 0.0 # 5 format (4X,I4,4X,F10.8,3X,F10.8,3X,F10.8) text += "%4s%4d%4s%10.8f%3s%10.8f%3s%10.8f\n" % ( "ATOM", -(i + 1), ": X=", pos[0], " Y=", pos[1], " Z=", pos[2], ) # 6 format (15X,I2,17X,I2) text += "%15s%2d%17s%2d\n" % ("MULT=", 1, "ISPLIT=", 8) # 7 format (A10,5X,I5,5X,F10.8,5X,F10.5,5X,F5.2) npt = npts[i] r0 = r0s[i] rmt = rmts[i] text += "%-10s%5s%5d%5s%10.8f%5s%10.5f%5s%5.1f\n" % ( symbols[i], "NPT=", npt, "R0=", r0, "RMT=", rmt, "Z:", numbers[i], ) # 8 - 10 format (20X,3F10.7) text += "%-20s%10.7f%10.7f%10.7f\n" % ("LOCAL ROT MATRIX:", 1, 0, 0) text += "%-20s%10.7f%10.7f%10.7f\n" % ("", 0, 1, 0) text += "%-20s%10.7f%10.7f%10.7f\n" % ("", 0, 0, 1) text += " 0 NUMBER OF SYMMETRY OPERATIONS" return text def _transform_axis(alpha, beta, gamma, a, b, c): alpha = alpha / 180 * np.pi beta = beta / 180 * np.pi gamma = gamma / 180 * np.pi cz = c bz = np.cos(alpha) * b by = np.sin(alpha) * b az = np.cos(beta) * a ay = (np.cos(gamma) - np.cos(beta) * np.cos(alpha)) / np.sin(alpha) * a ax = np.sqrt(a ** 2 - ay ** 2 - az ** 2) return [ax, ay, az], [0, by, bz], [0, 0, cz] def _parse_core_param(file): npts = [] r0s = [] rmts = [] for line in file: if line.strip()[0] == "#": continue vals = line.strip().split() npts.append(int(vals[1])) r0s.append(float(vals[2])) rmts.append(float(vals[3])) return npts, r0s, rmts def _get_forces_wien2k(filename, lattice): forces = [] red_lattice = [] for v in lattice: red_lattice.append(v / np.sqrt(np.vdot(v, v))) num_atom = 0 for line in open(filename): if line.count("total forces") > 0: if line[:4] == ":FGL": fx = float(line[29:45]) fy = float(line[45:61]) fz = float(line[61:77]) forces.append(np.dot([fx, fy, fz], red_lattice)) num_atom = int(line[4:7]) return forces[-num_atom:] def _distribute_forces(supercell, disp, forces, filename, symprec): natom = supercell.get_number_of_atoms() lattice = supercell.get_cell() symbols = supercell.get_chemical_symbols() positions = supercell.get_positions() + disp cell = Atoms(cell=lattice, positions=positions, symbols=symbols, pbc=True) symmetry = Symmetry(cell, symprec) independent_atoms = symmetry.get_independent_atoms() # Rotation matrices in Cartesian rotations = [] for r in symmetry.get_symmetry_operations()["rotations"]: rotations.append(similarity_transformation(lattice.T, r)) map_operations = symmetry.get_map_operations() map_atoms = symmetry.get_map_atoms() atoms_in_dot_scf = _get_independent_atoms_in_dot_scf(filename) if len(forces) != len(atoms_in_dot_scf): print("%s does not contain necessary information." % filename) print('Plese check if there are "FGL" lines with') print('"total forces" are required.') return False if len(atoms_in_dot_scf) == natom: print("It is assumed that there is no symmetrically-equivalent " "atoms in ") print("'%s' at wien2k calculation." % filename) force_set = forces elif len(forces) != len(independent_atoms): print( "Non-equivalent atoms of %s could not be recognized by phonopy." % filename ) return False else: # 1. Transform wien2k forces to those on independent atoms indep_atoms_to_wien2k = [] forces_remap = [] for i, pos_wien2k in enumerate(atoms_in_dot_scf): for j, pos in enumerate(cell.get_scaled_positions()): diff = pos_wien2k - pos diff -= np.rint(diff) if (abs(diff) < symprec).all(): forces_remap.append(np.dot(rotations[map_operations[j]], forces[i])) indep_atoms_to_wien2k.append(map_atoms[j]) break if len(forces_remap) != len(forces): print("Atomic position mapping between Wien2k and phonopy failed.") print("If you think this is caused by a bug of phonopy") print("please report it in the phonopy mainling list.") return False # 2. Distribute forces from independent to dependent atoms. force_set = [] for i in range(natom): j = indep_atoms_to_wien2k.index(map_atoms[i]) force_set.append(np.dot(rotations[map_operations[i]].T, forces_remap[j])) return force_set def _get_independent_atoms_in_dot_scf(filename): positions = [] for line in open(filename): if line[:4] == ":POS": if "POSITION" in line: x = float(line[30:37]) y = float(line[38:45]) z = float(line[46:53]) else: x = float(line[27:34]) y = float(line[35:42]) z = float(line[43:50]) num_atom = int(line[4:7]) positions.append([x, y, z]) return np.array(positions)[-num_atom:] if __name__ == "__main__": from optparse import OptionParser from phonopy.interface.vasp import read_vasp, write_vasp def _clean_scaled_positions(cell): positions = cell.get_scaled_positions() for pos in positions: for i in (0, 1, 2): # The following %19.16f follows write_vasp if float("%19.16f" % pos[i]) >= 1: pos[i] -= 1.0 cell.set_scaled_positions(positions) parser = OptionParser() parser.set_defaults(w2v=False, v2w=False) parser.add_option( "-w", dest="w2v", action="store_true", help="Convert WIEN2k to VASP" ) parser.add_option( "-v", dest="v2w", action="store_true", help="Convert VASP to WIEN2k" ) (options, args) = parser.parse_args() from phonopy.units import Bohr if options.v2w: cell = read_vasp(args[0]) lattice = cell.get_cell() / Bohr cell.set_cell(lattice) npts, r0s, rmts = _parse_core_param(open(args[1])) text = _get_wien2k_struct(cell, npts, r0s, rmts) print(text) elif options.w2v: cell, npts, r0s, rmts = parse_wien2k_struct(args[0]) positions = cell.get_scaled_positions() lattice = cell.get_cell() * Bohr cell.set_cell(lattice) cell.set_scaled_positions(positions) _clean_scaled_positions(cell) write_vasp("POSCAR.wien2k", cell, direct=True) w = open("wien2k_core.dat", "w") w.write("# symbol npt r0 rmt\n") for symbol, npt, r0, rmt in zip(cell.get_chemical_symbols(), npts, r0s, rmts): w.write("%-10s %5d %10.8f %10.5f\n" % (symbol, npt, r0, rmt)) else: print("You need to set -r or -w option.") phonopy-2.13.1/phonopy/phonon/000077500000000000000000000000001420207747400162765ustar00rootroot00000000000000phonopy-2.13.1/phonopy/phonon/__init__.py000066400000000000000000000031441420207747400204110ustar00rootroot00000000000000"""Routines of phonon and post-phonon calculations.""" # Copyright (C) 2021 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. phonopy-2.13.1/phonopy/phonon/animation.py000066400000000000000000000266741420207747400206460ustar00rootroot00000000000000"""Convert phonon results to animation formats.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np from phonopy.interface.vasp import write_vasp from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import get_angles, get_cell_matrix, get_cell_parameters from phonopy.units import VaspToTHz def write_animation( dynamical_matrix, q_point=None, anime_type="v_sim", band_index=None, amplitude=None, num_div=None, shift=None, factor=None, filename=None, ): """Write atomic modulations in animation format.""" animation = Animation(q_point, dynamical_matrix, shift=shift) if anime_type == "v_sim": if filename: fname_out = animation.write_v_sim( amplitude=amplitude, factor=factor, filename=filename ) else: fname_out = animation.write_v_sim(amplitude=amplitude, factor=factor) elif anime_type == "arc" or anime_type is None: if filename: fname_out = animation.write_arc( band_index, amplitude, num_div, filename=filename ) else: fname_out = animation.write_arc(band_index, amplitude, num_div) elif anime_type == "xyz": if filename: fname_out = animation.write_xyz( band_index, amplitude, num_div, factor, filename=filename ) else: fname_out = animation.write_xyz(band_index, amplitude, num_div, factor) elif anime_type == "jmol": if filename: fname_out = animation.write_xyz_jmol( amplitude=amplitude, factor=factor, filename=filename ) else: fname_out = animation.write_xyz_jmol(amplitude=amplitude, factor=factor) elif anime_type == "poscar": if filename: fname_out = animation.write_POSCAR( band_index, amplitude, num_div, filename=filename ) else: fname_out = animation.write_POSCAR(band_index, amplitude, num_div) else: raise RuntimeError("Animation format '%s' was not found." % anime_type) return fname_out class Animation: """Class to convert phonon results to animation formats.""" def __init__(self, qpoint, dynamical_matrix, shift=None): """Init method.""" if qpoint is None: _qpoint = [0, 0, 0] else: _qpoint = qpoint dynamical_matrix.run(_qpoint) dynmat = dynamical_matrix.dynamical_matrix self._eigenvalues, self._eigenvectors = np.linalg.eigh(dynmat) self._qpoint = _qpoint primitive = dynamical_matrix.get_primitive() self._positions = primitive.get_scaled_positions() self._symbols = primitive.get_chemical_symbols() self._masses = primitive.get_masses() self._lattice = primitive.get_cell() if shift is not None: self._positions = (self._positions + shift) % 1 def _set_cell_oriented(self): # Re-oriented lattice xx, yx, yy, zx, zy, zz self._angles = get_angles(self._lattice) self._cell_params = get_cell_parameters(self._lattice) a, b, c = self._cell_params alpha, beta, gamma = self._angles self._lattice_oriented = get_cell_matrix(a, b, c, alpha, beta, gamma) self._positions_oriented = self._get_oriented_displacements( np.dot(self._positions, self._lattice) ) # For the orientation, see get_cell_matrix def _get_oriented_displacements(self, vec_cartesian): return np.dot( np.dot(vec_cartesian, np.linalg.inv(self._lattice)), self._lattice_oriented ) def _set_displacements(self, band_index): u = [] for i, e in enumerate(self._eigenvectors[:, band_index]): u.append(e / np.sqrt(self._masses[i // 3])) self._displacements = np.array(u).reshape(-1, 3) def write_v_sim(self, amplitude=None, factor=VaspToTHz, filename="anime.ascii"): """Write to file in v_sim format.""" if amplitude is None: _amplitude = 1.0 self._set_cell_oriented() lat = self._lattice_oriented q = self._qpoint text = "# Phonopy generated file for v_sim 3.6\n" text += "%15.9f%15.9f%15.9f\n" % (lat[0, 0], lat[1, 0], lat[1, 1]) text += "%15.9f%15.9f%15.9f\n" % (lat[2, 0], lat[2, 1], lat[2, 2]) for s, p in zip(self._symbols, self._positions_oriented): text += "%15.9f%15.9f%15.9f %2s\n" % (p[0], p[1], p[2], s) for i, val in enumerate(self._eigenvalues): if val > 0: omega = np.sqrt(val) else: omega = -np.sqrt(-val) self._set_displacements(i) text += "#metaData: qpt=[%f;%f;%f;%f \\\n" % ( q[0], q[1], q[2], omega * factor, ) for u in self._get_oriented_displacements(self._displacements) * _amplitude: text += "#; %f; %f; %f; %f; %f; %f \\\n" % ( u[0].real, u[1].real, u[2].real, u[0].imag, u[1].imag, u[2].imag, ) text += "# ]\n" w = open(filename, "w") w.write(text) w.close() return filename def write_arc(self, band_index, amplitude=1, num_div=20, filename="anime.arc"): """Write to file in BIOSYM archive 3 format.""" self._set_cell_oriented() self._set_displacements(band_index - 1) displacements = self._get_oriented_displacements(self._displacements) a, b, c = self._cell_params alpha, beta, gamma = self._angles text = "" text += "!BIOSYM archive 3\n" text += "PBC=ON\n" for i in range(num_div): text += " 0.000000\n" # noqa E501 text += "!DATE\n" text += "%-4s%10.4f%10.4f%10.4f%10.4f%10.4f%10.4f\n" % ( "PBC", a, b, c, alpha, beta, gamma, ) positions = ( self._positions_oriented + (displacements * np.exp(2j * np.pi / num_div * i)).imag * amplitude ) for j, p in enumerate(positions): text += "%-5s%15.9f%15.9f%15.9f CORE" % ( self._symbols[j], p[0], p[1], p[2], ) text += "%5s%3s%3s%9.4f%5s\n" % ( j + 1, self._symbols[j], self._symbols[j], 0.0, j + 1, ) text += "end\n" text += "end\n" w = open(filename, "w") w.write(text) w.close() return filename def write_xyz_jmol(self, amplitude=10, factor=VaspToTHz, filename="anime.xyz_jmol"): """Write to file in jmol xyz format.""" self._set_cell_oriented() text = "" for i, val in enumerate(self._eigenvalues): if val > 0: freq = np.sqrt(val) else: freq = -np.sqrt(-val) self._set_displacements(i) displacements = ( self._get_oriented_displacements(self._displacements) * amplitude ) text += "%d\n" % len(self._symbols) text += "q %s , b %d , f %f " % (str(self._qpoint), i + 1, freq * factor) text += "(generated by Phonopy)\n" for s, p, u in zip(self._symbols, self._positions_oriented, displacements): text += "%-3s %22.15f %22.15f %22.15f " % (s, p[0], p[1], p[2]) text += "%15.9f %15.9f %15.9f\n" % (u[0].real, u[1].real, u[2].real) w = open(filename, "w") w.write(text) w.close() return filename def write_xyz( self, band_index, amplitude=1, num_div=20, factor=VaspToTHz, filename="anime.xyz", ): """Write to file in xyz format.""" self._set_cell_oriented() freq = self._eigenvalues[band_index - 1] self._set_displacements(band_index - 1) displacements = self._get_oriented_displacements(self._displacements) text = "" for i in range(num_div): text += "%d\n" % len(self._symbols) text += "q %s , b %d , f %f , " % ( str(self._qpoint), band_index, freq * factor, ) text += "div %d / %d " % (i, num_div) text += "(generated by Phonopy)\n" positions = ( self._positions_oriented + (displacements * np.exp(2j * np.pi / num_div * i)).imag * amplitude ) for j, p in enumerate(positions): text += "%-3s %22.15f %22.15f %22.15f\n" % ( self._symbols[j], p[0], p[1], p[2], ) w = open(filename, "w") w.write(text) w.close() return filename def write_POSCAR(self, band_index, amplitude=1, num_div=20, filename="APOSCAR"): """Write snapshots to files in VASP POSCAR format.""" self._set_displacements(band_index - 1) for i in range(num_div): positions = ( np.dot(self._positions, self._lattice) + (self._displacements * np.exp(2j * np.pi / num_div * i)).imag * amplitude ) atoms = PhonopyAtoms( cell=self._lattice, positions=positions, masses=self._masses, symbols=self._symbols, pbc=True, ) write_vasp((filename + "-%03d") % i, atoms, direct=True) return filename phonopy-2.13.1/phonopy/phonon/band_structure.py000066400000000000000000001031631420207747400217000ustar00rootroot00000000000000"""Phonon band structure module.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import gzip import sys import warnings from typing import Union import numpy as np import yaml from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC from phonopy.units import VaspToTHz class BandPlot: """Band structure plotting class. This class adds band structure plots to Matplotlib axes. Attributes ---------- xscale : float This is used to scale the plot shape to be nicer. The value can be computed using set_xscale as default, which is simply: xscale = max_freq / max_dist * 1.5 """ def __init__(self, axs): """Init method. Parameters ---------- axs : Matplotlib axes of ImageGrid, optional axs = ImageGrid(fig, 111, nrows_ncols=(1, n), ...) """ self._axs = axs self.xscale = None self._decorated = False def plot(self, distances, frequencies, path_connections, fmt=None, label=None): """Plot one band structure. If ``labels`` is given, decoration such as horizontal line at freq=0, x-label, y-label, and tics are set, which should be done only once. distances : list of ndarray Distances in reciprocal space. See the detail in docstring of Phonopy.get_band_structure_dict. frequencies : list of ndarray Phonon frequencies. See the detail in docstring of Phonopy.get_band_structure_dict. path_connections : list of ndarray This describes band segments are connected or not. See the detail in docstring of Phonopy.run_band_structure. fmt : str, optional Matplotlib format strings. Default is None, which is equivalent to 'r-'. label : str, optional Label attached to band structure. """ if fmt is None: _fmt = "r-" else: _fmt = fmt if self.xscale is None: self.set_xscale_from_data(frequencies, distances) count = 0 distances_scaled = [d * self.xscale for d in distances] for i, (d, f, c) in enumerate( zip(distances_scaled, frequencies, path_connections) ): ax = self._axs[count] if i == 0 and label is not None: curves = ax.plot(d, f, _fmt, linewidth=1) curves[0].set_label(label) ax.legend() else: ax.plot(d, f, _fmt, linewidth=1) if not c: count += 1 def set_xscale_from_data(self, frequencies, distances): """Set xscale from data.""" max_freq = max([np.max(fq) for fq in frequencies]) max_dist = distances[-1][-1] self.xscale = max_freq / max_dist * 1.5 def decorate(self, labels, path_connections, frequencies, distances): """Decorate plots. Parameters ---------- labels : List of str, optional Labels of special points. See the detail in docstring of Phonopy.run_band_structure. """ if self._decorated: raise RuntimeError("Already BandPlot instance is decorated.") else: self._decorated = True if self.xscale is None: self.set_xscale_from_data(frequencies, distances) distances_scaled = [d * self.xscale for d in distances] # T T T F F -> [[0, 3], [4, 4]] lefts = [0] rights = [] for i, c in enumerate(path_connections): if not c: lefts.append(i + 1) rights.append(i) seg_indices = [list(range(lft, rgt + 1)) for lft, rgt in zip(lefts, rights)] special_points = [] for indices in seg_indices: pts = [distances_scaled[i][0] for i in indices] pts.append(distances_scaled[indices[-1]][-1]) special_points.append(pts) self._axs[0].set_ylabel("Frequency") l_count = 0 for ax, spts in zip(self._axs, special_points): ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") ax.set_xlim(spts[0], spts[-1]) ax.set_xticks(spts) if labels is None: ax.set_xticklabels( [ "", ] * len(spts) ) else: ax.set_xticklabels(labels[l_count : (l_count + len(spts))]) l_count += len(spts) ax.plot( [spts[0], spts[-1]], [0, 0], linestyle=":", linewidth=0.5, color="b" ) class BandStructure: """Class for phonons of q-poitns along reciprocal space paths. Note ---- Numbers of qpoints on paths can be different, therefore qpoints of paths are stored in a list. Attributes ---------- distances: list of ndarray Distances in reciprocal space made by summing up distances of neighboring q-points except for end points. This is useful to plot the band structure diagram. Each ndarray corresponding to each q-path has dtype='double' shape=(qpoints on a path, ) qpoitns: list of ndarray q-points along reciprocal space paths. Each ndarray corresponding to each q-path has dtype='double' shape=(qpoints on a path, 3) frequencies: list of ndarray Phonon frequencies. Imaginary frequenies are represented by negative real numbers. Each ndarray corresponding to each q-path has dtype='double' shape=(qpoints, bands) eigenvectors: list of ndarray Phonon eigenvectors. See the data structure at np.linalg.eigh. Each ndarray corresponding to each q-path has dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) shape=(qpoints, bands, bands) order='C' group_velocities: list of ndarray Phonon group velocities. Each ndarray corresponding to each q-path has dtype='double' shape=(qpoints, bands, 3) path_connections : List of bool, optional This gives whether each path is connected to the next path or not, i.e., if False, there is a jump of q-points. Number of elements is the same at that of paths. Default is None. labels : List of str, optional This is only used in graphical plot of band structure and gives labels of end points of each path. The number of labels is equal to (2 - np.array(path_connections)).sum(). """ def __init__( self, paths, dynamical_matrix: Union[DynamicalMatrix, DynamicalMatrixNAC], with_eigenvectors=False, is_band_connection=False, group_velocity=None, path_connections=None, labels=None, is_legacy_plot=False, factor=VaspToTHz, ): """Init method. Parameters ---------- paths : List of array_like Sets of qpoints that can be passed to phonopy.set_band_structure(). Numbers of qpoints can be different. shape of each array_like : (qpoints, 3) dynamical_matrix : DynamicalMatrix or DynamicalMatrixNAC Dynamical matrix calculator. with_eigenvectors : bool, optional Flag whether eigenvectors are calculated or not. Default is False. is_band_connection : bool, optional Flag whether each band is connected or not. This is achieved by comparing similarity of eigenvectors of neghboring poins. Sometimes this fails. Default is False. group_velocity : GroupVelocity, optional Group velocity calculator. Default is None. path_connections : List of bool, optional This is only used in graphical plot of band structure and gives whether each path is connected to the next path or not, i.e., if False, there is a jump of q-points. Number of elements is the same at that of paths. Default is None. labels : List of str, optional This is only used in graphical plot of band structure and gives labels of end points of each path. The number of labels is equal to (2 - np.array(path_connections)).sum(). is_legacy_plot: bool, optional This makes the old style band structure plot. Default is False. """ self._dynamical_matrix = dynamical_matrix self._cell = dynamical_matrix.primitive self._supercell = dynamical_matrix.supercell self._factor = factor self._with_eigenvectors = with_eigenvectors self._is_band_connection = is_band_connection if is_band_connection: self._with_eigenvectors = True self._group_velocity = group_velocity self._paths = [np.array(path) for path in paths] self._is_legacy_plot = is_legacy_plot self._labels = None self._path_connections = None if self._is_legacy_plot: if labels is not None and len(labels) == len(self._paths) + 1: self._labels = labels else: if path_connections is None: self._path_connections = [ True, ] * len(self._paths) self._path_connections[-1] = False else: self._path_connections = path_connections if ( labels is not None and len(labels) == (2 - np.array(self._path_connections)).sum() ): # noqa #129 #E501 self._labels = labels self._distances = [] self._distance = 0.0 self._special_points = [0.0] self._eigenvalues = None self._eigenvectors = None self._frequencies = None self._group_velocities = None self._set_band() @property def distances(self): """Return distances of band segments.""" return self._distances def get_distances(self): """Return distances of band segments.""" warnings.warn( "BandStructure.get_distances() is deprecated." "Use BandStructure.distances attribute.", DeprecationWarning, ) return self.distances @property def qpoints(self): """Return qpoints of band segments.""" return self._paths def get_qpoints(self): """Return qpoints of band segments.""" warnings.warn( "BandStructure.get_qpoints() is deprecated." "Use BandStructure.qpoints attribute.", DeprecationWarning, ) return self.qpoints @property def eigenvectors(self): """Return phonon eigenvectors of band segments.""" return self._eigenvectors def get_eigenvectors(self): """Return phonon eigenvectors of band segments.""" warnings.warn( "BandStructure.get_eigenvectors() is deprecated." "Use BandStructure.eigenvectors attribute.", DeprecationWarning, ) return self.eigenvectors @property def frequencies(self): """Return phonon frequencies of band segments.""" return self._frequencies def get_frequencies(self): """Return phonon frequencies of band segments.""" warnings.warn( "BandStructure.get_frequencies() is deprecated." "Use BandStructure.frequencies attribute.", DeprecationWarning, ) return self.frequencies @property def group_velocities(self): """Return phonon group velocities of band segments.""" return self._group_velocities def get_group_velocities(self): """Return phonon group velocities of band segments.""" warnings.warn( "BandStructure.get_group_velocities() is deprecated." "Use BandStructure.group_velocities attribute.", DeprecationWarning, ) return self.group_velocities def get_eigenvalues(self): """Return phonon eigenvalues of band segments.""" warnings.warn( "Bandstructure.get_engenvalues is deprecated.", DeprecationWarning ) return self._eigenvalues def get_unit_conversion_factor(self): """Return frequency unit conversion factor of band segments.""" warnings.warn( "Bandstructure.get_unit_conversion_factor is deprecated.", DeprecationWarning, ) return self._factor @property def labels(self): """Return special point symbols.""" return self._labels @property def path_connections(self): """Return band segment connections.""" return self._path_connections @property def is_legacy_plot(self): """Identify legacy plot or not.""" return self._is_legacy_plot def plot(self, ax): """Plot band structure. Parameters ---------- ax : matplotlib.pyplot.axis """ if self._is_legacy_plot: self._plot_legacy(ax) else: self._plot(ax) def _plot(self, axs): if self._is_band_connection: fmt = "-" else: fmt = None band_plot( axs, self._frequencies, self._distances, self._path_connections, self._labels, fmt=fmt, ) def _plot_legacy(self, axs): _plot_legacy( axs, self._distances, self._frequencies, self._labels, self._special_points, self._is_band_connection, ) def write_hdf5(self, comment=None, filename="band.hdf5"): """Write band structure in hdf5 format.""" import h5py with h5py.File(filename, "w") as w: w.create_dataset("path", data=self._paths) w.create_dataset("distance", data=self._distances) w.create_dataset("frequency", data=self._frequencies) if self._eigenvectors is not None: w.create_dataset("eigenvector", data=self._eigenvectors) if self._group_velocities is not None: w.create_dataset("group_velocity", data=self._group_velocities) if comment: for key in comment: if key not in ( "path", "distance", "frequency", "eigenvector", "group_velocity", ): w.create_dataset(key, data=np.string_(comment[key])) path_labels = [] if self._labels: if self._is_legacy_plot: for i in range(len(self._paths)): path_labels.append( [ np.string_(self._labels[i]), np.string_(self._labels[i + 1]), ] ) else: i = 0 for c in self._path_connections: path_labels.append( [ np.string_(self._labels[i]), np.string_(self._labels[i + 1]), ] ) if c: i += 1 else: i += 2 w.create_dataset("label", data=path_labels) nq_paths = [] for qpoints in self._paths: nq_paths.append(len(qpoints)) w.create_dataset("nqpoint", data=[np.sum(nq_paths)]) w.create_dataset("segment_nqpoint", data=nq_paths) def write_yaml(self, comment=None, filename=None, compression=None): """Write band structure in yaml format. Parameters ---------- comment : dict Data structure dumped in YAML and the dumped YAML text is put at the beggining of the file. filename : str Default filename is 'band.yaml' when compression=None. With compression, an extention of filename is added such as 'band.yaml.xz'. compression : None, 'gzip', or 'lzma' None gives usual text file. 'gzip and 'lzma' compresse yaml text in respective compression methods. """ if filename is not None: _filename = filename if compression is None: if filename is None: _filename = "band.yaml" with open(_filename, "w") as w: self._write_yaml(w, comment) elif compression == "gzip": if filename is None: _filename = "band.yaml.gz" with gzip.open(_filename, "wb") as w: self._write_yaml(w, comment, is_binary=True) elif compression == "lzma": try: import lzma except ImportError: raise ( "Reading a lzma compressed file is not supported " "by this python version." ) if filename is None: _filename = "band.yaml.xz" with lzma.open(_filename, "w") as w: self._write_yaml(w, comment, is_binary=True) def _write_yaml(self, w, comment, is_binary=False): natom = len(self._cell) rec_lattice = np.linalg.inv(self._cell.cell) # column vecs nq_paths = [] for qpoints in self._paths: nq_paths.append(len(qpoints)) text = [] if comment is not None: text.append(yaml.dump(comment, default_flow_style=False).rstrip()) text.append("nqpoint: %-7d" % np.sum(nq_paths)) text.append("npath: %-7d" % len(self._paths)) text.append("segment_nqpoint:") text += ["- %d" % nq for nq in nq_paths] if self._labels: text.append("labels:") if self._is_legacy_plot: for i in range(len(self._paths)): text.append( "- [ '%s', '%s' ]" % (self._labels[i], self._labels[i + 1]) ) else: i = 0 for c in self._path_connections: text.append( "- [ '%s', '%s' ]" % (self._labels[i], self._labels[i + 1]) ) if c: i += 1 else: i += 2 text.append("reciprocal_lattice:") for vec, axis in zip(rec_lattice.T, ("a*", "b*", "c*")): text.append("- [ %12.8f, %12.8f, %12.8f ] # %2s" % (tuple(vec) + (axis,))) text.append("natom: %-7d" % (natom)) text.append(str(self._cell)) text.append("") text.append("phonon:") text.append("") self._write_lines(w, text, is_binary) for i in range(len(self._paths)): qpoints = self._paths[i] distances = self._distances[i] frequencies = self._frequencies[i] if self._group_velocities is None: group_velocities = None else: group_velocities = self._group_velocities[i] if self._eigenvectors is None: eigenvectors = None else: eigenvectors = self._eigenvectors[i] text = self._get_q_segment_yaml( qpoints, distances, frequencies, eigenvectors, group_velocities ) self._write_lines(w, text, is_binary) def _get_q_segment_yaml( self, qpoints, distances, frequencies, eigenvectors, group_velocities ): natom = len(self._cell) text = [] for j in range(len(qpoints)): q = qpoints[j] text.append("- q-position: [ %12.7f, %12.7f, %12.7f ]" % tuple(q)) text.append(" distance: %12.7f" % distances[j]) text.append(" band:") for k, freq in enumerate(frequencies[j]): text.append(" - # %d" % (k + 1)) text.append(" frequency: %15.10f" % freq) if group_velocities is not None: gv = group_velocities[j, k] text.append( " group_velocity: " "[ %13.7f, %13.7f, %13.7f ]" % tuple(gv) ) if eigenvectors is not None: text.append(" eigenvector:") for ll in range(natom): text.append(" - # atom %d" % (ll + 1)) for m in (0, 1, 2): text.append( " - [ %17.14f, %17.14f ]" % ( eigenvectors[j, ll * 3 + m, k].real, eigenvectors[j, ll * 3 + m, k].imag, ) ) text.append("") text.append("") return text def _write_lines(self, w, lines, is_binary): text = "\n".join(lines) if is_binary: if sys.version_info < (3, 0): w.write(bytes(text)) else: w.write(bytes(text, "utf8")) else: w.write(text) def _set_initial_point(self, qpoint): self._lastq = qpoint.copy() def _shift_point(self, qpoint): self._distance += np.linalg.norm( np.dot(qpoint - self._lastq, np.linalg.inv(self._cell.cell).T) ) self._lastq = qpoint.copy() def _set_band(self): eigvals = [] eigvecs = [] group_velocities = [] distances = [] for path in self._paths: self._set_initial_point(path[0]) ( distances_on_path, eigvals_on_path, eigvecs_on_path, gv_on_path, ) = self._solve_dm_on_path(path) eigvals.append(np.array(eigvals_on_path)) if self._with_eigenvectors: eigvecs.append(np.array(eigvecs_on_path)) if self._group_velocity is not None: group_velocities.append(np.array(gv_on_path)) distances.append(np.array(distances_on_path)) self._special_points.append(self._distance) self._eigenvalues = eigvals if self._with_eigenvectors: self._eigenvectors = eigvecs if self._group_velocity is not None: self._group_velocities = group_velocities self._distances = distances self._set_frequencies() def _solve_dm_on_path(self, path): is_nac = self._dynamical_matrix.is_nac() distances_on_path = [] eigvals_on_path = [] eigvecs_on_path = [] gv_on_path = [] prev_eigvecs = None if self._group_velocity is not None: self._group_velocity.run(path) gv = self._group_velocity.group_velocities for i, q in enumerate(path): self._shift_point(q) distances_on_path.append(self._distance) if is_nac: q_direction = None if (np.abs(q) < 0.0001).all(): # For Gamma point q_direction = path[0] - path[-1] self._dynamical_matrix.run(q, q_direction=q_direction) else: self._dynamical_matrix.run(q) dm = self._dynamical_matrix.dynamical_matrix if self._with_eigenvectors: eigvals, eigvecs = np.linalg.eigh(dm) eigvals = eigvals.real else: eigvals = np.linalg.eigvalsh(dm).real if self._is_band_connection: if i == 0: band_order = range(len(eigvals)) else: band_order = estimate_band_connection( prev_eigvecs, eigvecs, band_order ) eigvals_on_path.append(eigvals[band_order]) eigvecs_on_path.append((eigvecs.T)[band_order].T) if self._group_velocity is not None: gv_on_path.append(gv[i][band_order]) prev_eigvecs = eigvecs else: eigvals_on_path.append(eigvals) if self._with_eigenvectors: eigvecs_on_path.append(eigvecs) if self._group_velocity is not None: gv_on_path.append(gv[i]) return distances_on_path, eigvals_on_path, eigvecs_on_path, gv_on_path def _set_frequencies(self): frequencies = [] for eigs_path in self._eigenvalues: frequencies.append( np.sqrt(abs(eigs_path)) * np.sign(eigs_path) * self._factor ) self._frequencies = frequencies def estimate_band_connection(prev_eigvecs, eigvecs, prev_band_order): """Connect neighboring qpoints by eigenvector similarity.""" metric = np.abs(np.dot(prev_eigvecs.conjugate().T, eigvecs)) connection_order = [] for overlaps in metric: maxval = 0 for i in reversed(range(len(metric))): val = overlaps[i] if i in connection_order: continue if val > maxval: maxval = val maxindex = i connection_order.append(maxindex) band_order = [connection_order[x] for x in prev_band_order] return band_order def get_band_qpoints_and_path_connections(band_paths, npoints=51, rec_lattice=None): """Return qpoints and connections of paths.""" path_connections = [] for paths in band_paths: path_connections += [ True, ] * (len(paths) - 2) path_connections.append(False) return ( get_band_qpoints(band_paths, npoints=npoints, rec_lattice=rec_lattice), path_connections, ) def get_band_qpoints(band_paths, npoints=51, rec_lattice=None): """Generate qpoints for band structure path. Note ---- Behavior changes with and without rec_lattice given. Parameters ---------- band_paths: list of array_likes Sets of end points of paths dtype='double' shape=(sets of paths, paths, 3) example: [[[0, 0, 0], [0.5, 0.5, 0], [0.5, 0.5, 0.5]], [[0.5, 0.25, 0.75], [0, 0, 0]]] npoints: int, optional Number of q-points in each path including end points. Default is 51. rec_lattice: array_like, optional When given, q-points are sampled in a similar interval. The longest path length divided by npoints including end points is used as the reference interval. Reciprocal basis vectors given in column vectors. dtype='double' shape=(3, 3) """ npts = _get_npts(band_paths, npoints, rec_lattice) qpoints_of_paths = [] c = 0 for band_path in band_paths: nd = len(band_path) for i in range(nd - 1): delta = np.subtract(band_path[i + 1], band_path[i]) / (npts[c] - 1) qpoints = [delta * j for j in range(npts[c])] qpoints_of_paths.append(np.array(qpoints) + band_path[i]) c += 1 return qpoints_of_paths def get_band_qpoints_by_seekpath(primitive, npoints, is_const_interval=False): """q-points along BZ high symmetry paths are generated using seekpath. Parameters ---------- primitive : PhonopyAtoms Primitive cell. npoints : int Number of q-points sampled along a path including end points. is_const_interval : bool, optional When True, q-points are sampled in a similar interval. The longest path length divided by npoints including end points is used as the reference interval. Default is False. Returns ------- bands : List of ndarray Sets of qpoints that can be passed to phonopy.set_band_structure(). shape of each ndarray : (npoints, 3) labels : List of pairs of str Symbols of end points of paths. connections : List of bool This gives one path is connected to the next path, i.e., if False, there is a jump of q-points. Number of elements is the same at that of paths. """ try: import seekpath except ImportError: raise ImportError("You need to install seekpath.") band_path = seekpath.get_path(primitive.totuple()) point_coords = band_path["point_coords"] qpoints_of_paths = [] if is_const_interval: reclat = np.linalg.inv(primitive.cell) else: reclat = None band_paths = [ [point_coords[path[0]], point_coords[path[1]]] for path in band_path["path"] ] npts = _get_npts(band_paths, npoints, reclat) for c, path in enumerate(band_path["path"]): q_s = np.array(point_coords[path[0]]) q_e = np.array(point_coords[path[1]]) band = [q_s + (q_e - q_s) / (npts[c] - 1) * i for i in range(npts[c])] qpoints_of_paths.append(band) labels, path_connections = _get_labels(band_path["path"]) return qpoints_of_paths, labels, path_connections def band_plot(axs, frequencies, distances, path_connections, labels, fmt="r-"): """Return band structure plot.""" bp = BandPlot(axs) bp.decorate(labels, path_connections, frequencies, distances) bp.plot(distances, frequencies, path_connections, fmt=fmt) def _plot_legacy( ax, all_distances, all_frequencies, labels, special_points, is_band_connection ): """Plot band structure in legacy style.""" ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") for distances, frequencies in zip(all_distances, all_frequencies): for freqs in frequencies.T: if is_band_connection: ax.plot(distances, freqs, "-") else: ax.plot(distances, freqs, "r-") ax.set_ylabel("Frequency") ax.set_xlabel("Wave vector") if labels and len(labels) == len(special_points): ax.set_xticks(special_points) ax.set_xticklabels(labels) else: ax.set_xticks(special_points) ax.set_xticklabels( [ "", ] * len(special_points) ) ax.set_xlim(0, all_distances[-1][-1]) ax.axhline(y=0, linestyle=":", linewidth=0.5, color="b") def _get_npts(band_paths, npoints, rec_lattice): """Return numbers of qpoints of band segments.""" if rec_lattice is not None: path_lengths = [] for band_path in band_paths: nd = len(band_path) for i in range(nd - 1): vector = np.subtract(band_path[i + 1], band_path[i]) length = np.linalg.norm(np.dot(rec_lattice, vector)) path_lengths.append(length) max_length = max(path_lengths) npts = [np.rint(pl / max_length * npoints).astype(int) for pl in path_lengths] else: npts = [ npoints, ] * np.sum([len(paths) for paths in band_paths]) for i, npt in enumerate(npts): if npt < 2: npts[i] = 2 return npts def _get_labels(pairs_of_symbols): path_connections = [] labels = [] for i, pairs in enumerate(pairs_of_symbols[:-1]): if pairs[1] != pairs_of_symbols[i + 1][0]: path_connections.append(False) labels += list(pairs) else: path_connections.append(True) labels.append(pairs[0]) path_connections.append(False) labels += list(pairs_of_symbols[-1]) for i, l in enumerate(labels): if "GAMMA" in l: labels[i] = "$" + l.replace("GAMMA", r"\Gamma") + "$" elif "SIGMA" in l: labels[i] = "$" + l.replace("SIGMA", r"\Sigma") + "$" elif "DELTA" in l: labels[i] = "$" + l.replace("DELTA", r"\Delta") + "$" elif "LAMBDA" in l: labels[i] = "$" + l.replace("LAMBDA", r"\Lambda") + "$" else: labels[i] = r"$\mathrm{%s}$" % l return labels, path_connections phonopy-2.13.1/phonopy/phonon/character_table.py000066400000000000000000001170741420207747400217650ustar00rootroot00000000000000"""Character table datasets of point groups.""" # Copyright (C) 2020 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. # from Wikipedia http://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups # noqa E501 character_table = { # C1 (1) "1": [ { "rotation_list": ("E"), "character_table": {"A": (1)}, "mapping_table": {"E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),)}, } ], # Ci (2) "-1": [ { "rotation_list": ("E", "i"), "character_table": {"Ag": (1, 1), "Au": (1, -1)}, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), }, } ], # C2 (3) "2": [ { "rotation_list": ("E", "C2"), "character_table": {"A": (1, 1), "B": (1, -1)}, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C2": (((-1, 0, 0), (0, 1, 0), (0, 0, -1)),), }, } ], # C1v = Cs = C1h (4) "m": [ { "rotation_list": ("E", "sgh"), "character_table": {"A'": (1, 1), "A''": (1, -1)}, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "sgh": (((1, 0, 0), (0, -1, 0), (0, 0, 1)),), }, } ], # C2h (5) "2/m": [ { "rotation_list": ("E", "C2", "i", "sgh"), "character_table": { "Ag": (1, 1, 1, 1), "Bg": (1, -1, 1, -1), "Au": (1, 1, -1, -1), "Bu": (1, -1, -1, 1), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C2": (((-1, 0, 0), (0, 1, 0), (0, 0, -1)),), "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), "sgh": (((1, 0, 0), (0, -1, 0), (0, 0, 1)),), }, } ], # D2 (6) "222": [ { "rotation_list": ("E", "C2", "C2x", "C2y"), "character_table": { "A": (1, 1, 1, 1), "B1": (1, 1, -1, -1), "B2": (1, -1, -1, 1), "B3": (1, -1, 1, -1), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "C2y": (((-1, 0, 0), (0, 1, 0), (0, 0, -1)),), "C2x": (((1, 0, 0), (0, -1, 0), (0, 0, -1)),), }, } ], # C2v (7) "mm2": [ { "rotation_list": ("E", "C2", "sgvxz", "sgvyz"), "character_table": { "A1": (1, 1, 1, 1), "A2": (1, 1, -1, -1), "B1": (1, -1, 1, -1), "B2": (1, -1, -1, 1), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "sgvxz": (((1, 0, 0), (0, -1, 0), (0, 0, 1)),), "sgvyz": (((-1, 0, 0), (0, 1, 0), (0, 0, 1)),), }, } ], # D2h (8) "mmm": [ { "rotation_list": ("E", "C2", "C2x", "C2y", "i", "sgxy", "sgxz", "sgyz"), "character_table": { "Ag": (1, 1, 1, 1, 1, 1, 1, 1), "B1g": (1, 1, -1, -1, 1, 1, -1, -1), "B2g": (1, -1, -1, 1, 1, -1, 1, -1), "B3g": (1, -1, 1, -1, 1, -1, -1, 1), "Au": (1, 1, 1, 1, -1, -1, -1, -1), "B1u": (1, 1, -1, -1, -1, -1, 1, 1), "B2u": (1, -1, -1, 1, -1, 1, -1, 1), "B3u": (1, -1, 1, -1, -1, 1, 1, -1), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "C2y": (((-1, 0, 0), (0, 1, 0), (0, 0, -1)),), "C2x": (((1, 0, 0), (0, -1, 0), (0, 0, -1)),), "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), "sgxy": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), "sgxz": (((1, 0, 0), (0, -1, 0), (0, 0, 1)),), "sgyz": (((-1, 0, 0), (0, 1, 0), (0, 0, 1)),), }, } ], # C4 (9) "4": [ { "rotation_list": ("E", "C4", "C2"), "character_table": {"A": (1, 1, 1), "B": (1, -1, 1), "E": (2, 0, -2)}, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C4": ( ((0, -1, 0), (1, 0, 0), (0, 0, 1)), ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), }, } ], # S4 (10) "-4": [ { "rotation_list": ("E", "S4", "C2"), "character_table": {"A": (1, 1, 1), "B": (1, -1, 1), "E": (2, 0, -2)}, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "S4": ( ((0, 1, 0), (-1, 0, 0), (0, 0, -1)), ((0, -1, 0), (1, 0, 0), (0, 0, -1)), ), }, } ], # C4h (11) "4/m": [ { "rotation_list": ("E", "C4", "C2", "i", "S4", "sgh"), "character_table": { "Ag": (1, 1, 1, 1, 1, 1), "Bg": (1, -1, 1, 1, -1, 1), "Eg": (2, 0, -2, 2, 0, -2), "Au": (1, 1, 1, -1, -1, -1), "Bu": (1, -1, 1, -1, 1, -1), "Eu": (2, 0, -2, -2, 0, 2), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C4": ( ((0, -1, 0), (1, 0, 0), (0, 0, 1)), ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), "S4": ( ( (0, 1, 0), (-1, 0, 0), (0, 0, -1), ), ((0, -1, 0), (1, 0, 0), (0, 0, -1)), ), "sgh": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), }, } ], # D4 (12) "422": [ { "rotation_list": ("E", "C4", "C2", "C2'", "C2''"), "character_table": { "A1": (1, 1, 1, 1, 1), "A2": (1, 1, 1, -1, -1), "B1": (1, -1, 1, 1, -1), "B2": (1, -1, 1, -1, 1), "E": (2, 0, -2, 0, 0), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C4": ( ((0, -1, 0), (1, 0, 0), (0, 0, 1)), ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "C2'": ( ((1, 0, 0), (0, -1, 0), (0, 0, -1)), ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), ), "C2''": ( ((0, 1, 0), (1, 0, 0), (0, 0, -1)), ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), ), }, } ], # C4v (13) "4mm": [ { "rotation_list": ("E", "C4", "C2", "sgv", "sgd"), "character_table": { "A1": (1, 1, 1, 1, 1), "A2": (1, 1, 1, -1, -1), "B1": (1, -1, 1, 1, -1), "B2": (1, -1, 1, -1, 1), "E": (2, 0, -2, 0, 0), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C4": ( ((0, -1, 0), (1, 0, 0), (0, 0, 1)), ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "sgv": ( ((-1, 0, 0), (0, 1, 0), (0, 0, 1)), ((1, 0, 0), (0, -1, 0), (0, 0, 1)), ), "sgd": ( ((0, 1, 0), (1, 0, 0), (0, 0, 1)), ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), ), }, } ], # D2d (14) "-42m": [ { "rotation_list": ("E", "S4", "C2z", "C2'", "sgd"), "character_table": { "A1": (1, 1, 1, 1, 1), "A2": (1, 1, 1, -1, -1), "B1": (1, -1, 1, 1, -1), "B2": (1, -1, 1, -1, 1), "E": (2, 0, -2, 0, 0), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "S4": ( ((0, 1, 0), (-1, 0, 0), (0, 0, -1)), ((0, -1, 0), (1, 0, 0), (0, 0, -1)), ), "C2z": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "C2'": ( ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), ((1, 0, 0), (0, -1, 0), (0, 0, -1)), ), "sgd": ( ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), ((0, 1, 0), (1, 0, 0), (0, 0, 1)), ), }, }, { "rotation_list": ("E", "S4", "C2z", "C2''", "sgv"), "character_table": { "A1": (1, 1, 1, 1, 1), "A2": (1, 1, 1, -1, -1), "B1": (1, -1, 1, 1, -1), "B2": (1, -1, 1, -1, 1), "E": (2, 0, -2, 0, 0), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "S4": ( ((0, 1, 0), (-1, 0, 0), (0, 0, -1)), ((0, -1, 0), (1, 0, 0), (0, 0, -1)), ), "C2z": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "C2''": ( ((0, 1, 0), (1, 0, 0), (0, 0, -1)), ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), ), "sgv": ( ((-1, 0, 0), (0, 1, 0), (0, 0, 1)), ((1, 0, 0), (0, -1, 0), (0, 0, 1)), ), }, }, ], # D4h (15) "4/mmm": [ { "rotation_list": ( "E", "C4", "C2", "C2'", "C2''", "i", "S4", "sgh", "sgv", "sgd", ), "character_table": { "A1g": (1, 1, 1, 1, 1, 1, 1, 1, 1, 1), "A2g": (1, 1, 1, -1, -1, 1, 1, 1, -1, -1), "B1g": (1, -1, 1, 1, -1, 1, -1, 1, 1, -1), "B2g": (1, -1, 1, -1, 1, 1, -1, 1, -1, 1), "Eg": (2, 0, -2, 0, 0, 2, 0, -2, 0, 0), "A1u": (1, 1, 1, 1, 1, -1, -1, -1, -1, -1), "A2u": (1, 1, 1, -1, -1, -1, -1, -1, 1, 1), "B1u": (1, -1, 1, 1, -1, -1, 1, -1, -1, 1), "B2u": (1, -1, 1, -1, 1, -1, 1, -1, 1, -1), "Eu": (2, 0, -2, 0, 0, -2, 0, 2, 0, 0), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C4": ( ((0, -1, 0), (1, 0, 0), (0, 0, 1)), ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "C2'": ( ((1, 0, 0), (0, -1, 0), (0, 0, -1)), ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), ), "C2''": ( ((0, 1, 0), (1, 0, 0), (0, 0, -1)), ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), ), "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), "S4": ( ((0, 1, 0), (-1, 0, 0), (0, 0, -1)), ((0, -1, 0), (1, 0, 0), (0, 0, -1)), ), "sgh": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), "sgv": ( ((-1, 0, 0), (0, 1, 0), (0, 0, 1)), ((1, 0, 0), (0, -1, 0), (0, 0, 1)), ), "sgd": ( ((0, 1, 0), (1, 0, 0), (0, 0, 1)), ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), ), }, } ], # C3 (16) "3": [ { "rotation_list": ("E", "C3"), "character_table": {"A": (1, 1), "E": (2, -1)}, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), }, } ], # S6 (17) "-3": [ { "rotation_list": ("E", "C3", "i", "S6"), "character_table": { "Ag": (1, 1, 1, 1), "Eg": (2, -1, 2, -1), "Au": (1, 1, -1, -1), "Eu": (2, -1, -2, 1), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), "S6": ( ((0, 1, 0), (-1, 1, 0), (0, 0, -1)), ((1, -1, 0), (1, 0, 0), (0, 0, -1)), ), }, } ], # D3 (18) "32": [ { "rotation_list": ("E", "C3", "C2'"), "character_table": {"A1": (1, 1, 1), "A2": (1, 1, -1), "E": (2, -1, 0)}, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2'": ( ((0, 1, 0), (1, 0, 0), (0, 0, -1)), ((1, -1, 0), (0, -1, 0), (0, 0, -1)), ((-1, 0, 0), (-1, 1, 0), (0, 0, -1)), ), }, } ], # C3v (19) "3m": [ { "rotation_list": ("E", "C3", "sgv"), "character_table": {"A1": (1, 1, 1), "A2": (1, 1, -1), "E": (2, -1, 0)}, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "sgv": ( ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), ((-1, 1, 0), (0, 1, 0), (0, 0, 1)), ((1, 0, 0), (1, -1, 0), (0, 0, 1)), ), }, } ], # D3d (20) "-3m": [ { "rotation_list": ("E", "C3", "C2'", "i", "S6", "sgd"), "character_table": { "A1g": (1, 1, 1, 1, 1, 1), "A2g": (1, 1, -1, 1, 1, -1), "Eg": (2, -1, 0, 2, -1, 0), "A1u": (1, 1, 1, -1, -1, -1), "A2u": (1, 1, -1, -1, -1, 1), "Eu": (2, -1, 0, -2, 1, 0), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2'": ( ((0, 1, 0), (1, 0, 0), (0, 0, -1)), ((1, -1, 0), (0, -1, 0), (0, 0, -1)), ((-1, 0, 0), (-1, 1, 0), (0, 0, -1)), ), "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), "S6": ( ((0, 1, 0), (-1, 1, 0), (0, 0, -1)), ((1, -1, 0), (1, 0, 0), (0, 0, -1)), ), "sgd": ( ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), ((-1, 1, 0), (0, 1, 0), (0, 0, 1)), ((1, 0, 0), (1, -1, 0), (0, 0, 1)), ), }, }, { "rotation_list": ("E", "C3", "C2'", "i", "S6", "sgd"), "character_table": { "A1g": (1, 1, 1, 1, 1, 1), "A2g": (1, 1, -1, 1, 1, -1), "Eg": (2, -1, 0, 2, -1, 0), "A1u": (1, 1, 1, -1, -1, -1), "A2u": (1, 1, -1, -1, -1, 1), "Eu": (2, -1, 0, -2, 1, 0), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2'": ( ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), ((-1, 1, 0), (0, 1, 0), (0, 0, -1)), ((1, 0, 0), (1, -1, 0), (0, 0, -1)), ), "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), "S6": ( ((0, 1, 0), (-1, 1, 0), (0, 0, -1)), ((1, -1, 0), (1, 0, 0), (0, 0, -1)), ), "sgd": ( ((0, 1, 0), (1, 0, 0), (0, 0, 1)), ((1, -1, 0), (0, -1, 0), (0, 0, 1)), ((-1, 0, 0), (-1, 1, 0), (0, 0, 1)), ), }, }, ], # C6 (21) "6": [ { "rotation_list": ("E", "C6", "C3", "C2"), "character_table": { "A": (1, 1, 1, 1), "B": (1, -1, 1, -1), "E1": (2, 1, -1, -2), "E2": (2, -1, -1, 2), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C6": ( ((1, -1, 0), (1, 0, 0), (0, 0, 1)), ((0, 1, 0), (-1, 1, 0), (0, 0, 1)), ), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), }, } ], # C3h (22) "-6": [ { "rotation_list": ("E", "C3", "sgh", "S3"), "character_table": { "A'": (1, 1, 1, 1), "E'": (2, -1, 2, -1), "A''": (1, 1, -1, -1), "E''": (2, -1, -2, 1), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "sgh": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), "S3": ( ((-1, 1, 0), (-1, 0, 0), (0, 0, -1)), ((0, -1, 0), (1, -1, 0), (0, 0, -1)), ), }, } ], # C6h (23) "6/m": [ { "rotation_list": ("E", "C6", "C3", "C2", "i", "S3", "S6", "sgh"), "character_table": { "Ag": (1, 1, 1, 1, 1, 1, 1, 1), "Bg": (1, -1, 1, -1, 1, -1, 1, -1), "E1g": (2, 1, -1, -2, 2, 1, -1, -2), "E2g": (2, -1, -1, 2, 2, -1, -1, 2), "Au": (1, 1, 1, 1, -1, -1, -1, -1), "Bu": (1, -1, 1, -1, -1, 1, -1, 1), "E1u": (2, 1, -1, -2, -2, -1, 1, 2), "E2u": (2, -1, -1, 2, -2, 1, 1, -2), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C6": ( ((1, -1, 0), (1, 0, 0), (0, 0, 1)), ((0, 1, 0), (-1, 1, 0), (0, 0, 1)), ), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), "S3": ( ((-1, 1, 0), (-1, 0, 0), (0, 0, -1)), ((0, -1, 0), (1, -1, 0), (0, 0, -1)), ), "S6": ( ((0, 1, 0), (-1, 1, 0), (0, 0, -1)), ((1, -1, 0), (1, 0, 0), (0, 0, -1)), ), "sgh": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), }, } ], # D6 (24) "622": [ { "rotation_list": ("E", "C6", "C3", "C2", "C2'", "C2''"), "character_table": { "A1": (1, 1, 1, 1, 1, 1), "A2": (1, 1, 1, 1, -1, -1), "B1": (1, -1, 1, -1, 1, -1), "B2": (1, -1, 1, -1, -1, 1), "E1": (2, 1, -1, -2, 0, 0), "E2": (2, -1, -1, 2, 0, 0), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C6": ( ((1, -1, 0), (1, 0, 0), (0, 0, 1)), ((0, 1, 0), (-1, 1, 0), (0, 0, 1)), ), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "C2'": ( ((0, 1, 0), (1, 0, 0), (0, 0, -1)), ((1, -1, 0), (0, -1, 0), (0, 0, -1)), ((-1, 0, 0), (-1, 1, 0), (0, 0, -1)), ), "C2''": ( ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), ((-1, 1, 0), (0, 1, 0), (0, 0, -1)), ((1, 0, 0), (1, -1, 0), (0, 0, -1)), ), }, } ], # C6v (25) "6mm": [ { "rotation_list": ("E", "C6", "C3", "C2", "sgv", "sgd"), "character_table": { "A1": (1, 1, 1, 1, 1, 1), "A2": (1, 1, 1, 1, -1, -1), "B1": (1, -1, 1, -1, 1, -1), "B2": (1, -1, 1, -1, -1, 1), "E1": (2, 1, -1, -2, 0, 0), "E2": (2, -1, -1, 2, 0, 0), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C6": ( ((1, -1, 0), (1, 0, 0), (0, 0, 1)), ((0, 1, 0), (-1, 1, 0), (0, 0, 1)), ), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "sgv": ( ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), ((-1, 1, 0), (0, 1, 0), (0, 0, 1)), ((1, 0, 0), (1, -1, 0), (0, 0, 1)), ), "sgd": ( ((0, 1, 0), (1, 0, 0), (0, 0, 1)), ((1, -1, 0), (0, -1, 0), (0, 0, 1)), ((-1, 0, 0), (-1, 1, 0), (0, 0, 1)), ), }, } ], # D3h (26) "-6m2": [ { "rotation_list": ("E", "C3", "C'2", "sgh", "S3", "sgv"), "character_table": { "A1'": (1, 1, 1, 1, 1, 1), "A2'": (1, 1, -1, 1, 1, -1), "E'": (2, -1, 0, 2, -1, 0), "A1''": (1, 1, 1, -1, -1, -1), "A2''": (1, 1, -1, -1, -1, 1), "E''": (2, -1, 0, -2, 1, 0), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C'2": ( ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), ((1, 0, 0), (1, -1, 0), (0, 0, -1)), ((-1, 1, 0), (0, 1, 0), (0, 0, -1)), ), "sgh": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), "S3": ( ((0, -1, 0), (1, -1, 0), (0, 0, -1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, -1)), ), "sgv": ( ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), ((1, 0, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (0, 1, 0), (0, 0, 1)), ), }, } ], # D6h (27) "6/mmm": [ { "rotation_list": ( "E", "C6", "C3", "C2", "C2'", "C2''", "i", "S3", "S6", "sgh", "sgd", "sgv", ), "character_table": { "A1g": (1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1), "A2g": (1, 1, 1, 1, -1, -1, 1, 1, 1, 1, -1, -1), "B1g": (1, -1, 1, -1, 1, -1, 1, -1, 1, -1, 1, -1), "B2g": (1, -1, 1, -1, -1, 1, 1, -1, 1, -1, -1, 1), "E1g": (2, 1, -1, -2, 0, 0, 2, 1, -1, -2, 0, 0), "E2g": (2, -1, -1, 2, 0, 0, 2, -1, -1, 2, 0, 0), "A1u": (1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1), "A2u": (1, 1, 1, 1, -1, -1, -1, -1, -1, -1, 1, 1), "B1u": (1, -1, 1, -1, 1, -1, -1, 1, -1, 1, -1, 1), "B2u": (1, -1, 1, -1, -1, 1, -1, 1, -1, 1, 1, -1), "E1u": (2, 1, -1, -2, 0, 0, -2, -1, 1, 2, 0, 0), "E2u": (2, -1, -1, 2, 0, 0, -2, 1, 1, -2, 0, 0), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C6": ( ((1, -1, 0), (1, 0, 0), (0, 0, 1)), ((0, 1, 0), (-1, 1, 0), (0, 0, 1)), ), "C3": ( ((0, -1, 0), (1, -1, 0), (0, 0, 1)), ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), ), "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), "C2'": ( ((0, 1, 0), (1, 0, 0), (0, 0, -1)), ((1, -1, 0), (0, -1, 0), (0, 0, -1)), ((-1, 0, 0), (-1, 1, 0), (0, 0, -1)), ), "C2''": ( ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), ((-1, 1, 0), (0, 1, 0), (0, 0, -1)), ((1, 0, 0), (1, -1, 0), (0, 0, -1)), ), "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), "S3": ( ((-1, 1, 0), (-1, 0, 0), (0, 0, -1)), ((0, -1, 0), (1, -1, 0), (0, 0, -1)), ), "S6": ( ((0, 1, 0), (-1, 1, 0), (0, 0, -1)), ((1, -1, 0), (1, 0, 0), (0, 0, -1)), ), "sgh": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), "sgv": ( ((0, 1, 0), (1, 0, 0), (0, 0, 1)), ((1, -1, 0), (0, -1, 0), (0, 0, 1)), ((-1, 0, 0), (-1, 1, 0), (0, 0, 1)), ), "sgd": ( ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), ((-1, 1, 0), (0, 1, 0), (0, 0, 1)), ((1, 0, 0), (1, -1, 0), (0, 0, 1)), ), }, } ], # T (28) "23": [ { "rotation_list": ("E", "C3", "C2"), "character_table": {"A": (1, 1, 1), "E": (2, -1, 2), "T": (3, 0, -1)}, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C3": ( ((0, 0, 1), (1, 0, 0), (0, 1, 0)), ((0, 0, 1), (-1, 0, 0), (0, -1, 0)), ((0, 0, -1), (-1, 0, 0), (0, 1, 0)), ((0, 0, -1), (1, 0, 0), (0, -1, 0)), ((0, 1, 0), (0, 0, 1), (1, 0, 0)), ((0, -1, 0), (0, 0, 1), (-1, 0, 0)), ((0, 1, 0), (0, 0, -1), (-1, 0, 0)), ((0, -1, 0), (0, 0, -1), (1, 0, 0)), ), "C2": ( ((-1, 0, 0), (0, -1, 0), (0, 0, 1)), ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), ((1, 0, 0), (0, -1, 0), (0, 0, -1)), ), }, } ], # Th (29) "m-3": [ { "rotation_list": ("E", "C3", "C2", "i", "S6", "sgh"), "character_table": { "Ag": (1, 1, 1, 1, 1, 1), "Au": (1, 1, 1, -1, -1, -1), "Eg": (2, -1, 2, 2, -1, 2), "Eu": (2, -1, 2, -2, 1, -2), "Tg": (3, 0, -1, 3, 0, -1), "Tu": (3, 0, -1, -3, 0, 1), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C3": ( ((0, 0, 1), (1, 0, 0), (0, 1, 0)), ((0, 0, 1), (-1, 0, 0), (0, -1, 0)), ((0, 0, -1), (-1, 0, 0), (0, 1, 0)), ((0, 0, -1), (1, 0, 0), (0, -1, 0)), ((0, 1, 0), (0, 0, 1), (1, 0, 0)), ((0, -1, 0), (0, 0, 1), (-1, 0, 0)), ((0, 1, 0), (0, 0, -1), (-1, 0, 0)), ((0, -1, 0), (0, 0, -1), (1, 0, 0)), ), "C2": ( ((-1, 0, 0), (0, -1, 0), (0, 0, 1)), ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), ((1, 0, 0), (0, -1, 0), (0, 0, -1)), ), "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), "S6": ( ((0, 0, -1), (-1, 0, 0), (0, -1, 0)), ((0, 0, -1), (1, 0, 0), (0, 1, 0)), ((0, 0, 1), (1, 0, 0), (0, -1, 0)), ((0, 0, 1), (-1, 0, 0), (0, 1, 0)), ((0, -1, 0), (0, 0, -1), (-1, 0, 0)), ((0, 1, 0), (0, 0, -1), (1, 0, 0)), ((0, -1, 0), (0, 0, 1), (1, 0, 0)), ((0, 1, 0), (0, 0, 1), (-1, 0, 0)), ), "sgh": ( ((1, 0, 0), (0, 1, 0), (0, 0, -1)), ((1, 0, 0), (0, -1, 0), (0, 0, 1)), ((-1, 0, 0), (0, 1, 0), (0, 0, 1)), ), }, } ], # O (30) "432": [ { "rotation_list": ("E", "C4", "C2", "C3", "C2'"), "character_table": { "A1": (1, 1, 1, 1, 1), "A2": (1, -1, 1, 1, -1), "E": (2, 0, 2, -1, 0), "T1": (3, 1, -1, 0, -1), "T2": (3, -1, -1, 0, 1), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C4": ( ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), ((0, -1, 0), (1, 0, 0), (0, 0, 1)), ((1, 0, 0), (0, 0, 1), (0, -1, 0)), ((1, 0, 0), (0, 0, -1), (0, 1, 0)), ((0, 0, 1), (0, 1, 0), (-1, 0, 0)), ((0, 0, -1), (0, 1, 0), (1, 0, 0)), ), "C2": ( ((-1, 0, 0), (0, -1, 0), (0, 0, 1)), ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), ((1, 0, 0), (0, -1, 0), (0, 0, -1)), ), "C3": ( ((0, 0, 1), (1, 0, 0), (0, 1, 0)), ((0, 0, 1), (-1, 0, 0), (0, -1, 0)), ((0, 0, -1), (-1, 0, 0), (0, 1, 0)), ((0, 0, -1), (1, 0, 0), (0, -1, 0)), ((0, 1, 0), (0, 0, 1), (1, 0, 0)), ((0, -1, 0), (0, 0, 1), (-1, 0, 0)), ((0, 1, 0), (0, 0, -1), (-1, 0, 0)), ((0, -1, 0), (0, 0, -1), (1, 0, 0)), ), "C2'": ( ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), ((0, 1, 0), (1, 0, 0), (0, 0, -1)), ((-1, 0, 0), (0, 0, 1), (0, 1, 0)), ((-1, 0, 0), (0, 0, -1), (0, -1, 0)), ((0, 0, 1), (0, -1, 0), (1, 0, 0)), ((0, 0, -1), (0, -1, 0), (-1, 0, 0)), ), }, } ], # Td (31) "-43m": [ { "rotation_list": ("E", "C3", "C2", "S4", "sgd"), "character_table": { "A1": (1, 1, 1, 1, 1), "A2": (1, 1, 1, -1, -1), "E": (2, -1, 2, 0, 0), "T1": (3, 0, -1, 1, -1), "T2": (3, 0, -1, -1, 1), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C3": ( ((0, 0, 1), (1, 0, 0), (0, 1, 0)), ((0, 1, 0), (0, 0, 1), (1, 0, 0)), ((0, 0, -1), (1, 0, 0), (0, -1, 0)), ((0, -1, 0), (0, 0, -1), (1, 0, 0)), ((0, 0, -1), (-1, 0, 0), (0, 1, 0)), ((0, 1, 0), (0, 0, -1), (-1, 0, 0)), ((0, 0, 1), (-1, 0, 0), (0, -1, 0)), ((0, -1, 0), (0, 0, 1), (-1, 0, 0)), ), "C2": ( ((-1, 0, 0), (0, -1, 0), (0, 0, 1)), ((1, 0, 0), (0, -1, 0), (0, 0, -1)), ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), ), "S4": ( ((0, 1, 0), (-1, 0, 0), (0, 0, -1)), ((0, -1, 0), (1, 0, 0), (0, 0, -1)), ((-1, 0, 0), (0, 0, 1), (0, -1, 0)), ((-1, 0, 0), (0, 0, -1), (0, 1, 0)), ((0, 0, -1), (0, -1, 0), (1, 0, 0)), ((0, 0, 1), (0, -1, 0), (-1, 0, 0)), ), "sgd": ( ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), ((1, 0, 0), (0, 0, -1), (0, -1, 0)), ((0, 0, -1), (0, 1, 0), (-1, 0, 0)), ((0, 1, 0), (1, 0, 0), (0, 0, 1)), ((1, 0, 0), (0, 0, 1), (0, 1, 0)), ((0, 0, 1), (0, 1, 0), (1, 0, 0)), ), }, } ], # Oh (32) "m-3m": [ { "rotation_list": ( "E", "C3", "C2", "C4", "C4^2", "i", "S4", "S6", "sgh", "sgd", ), "character_table": { "A1g": (1, 1, 1, 1, 1, 1, 1, 1, 1, 1), "A2g": (1, 1, -1, -1, 1, 1, -1, 1, 1, -1), "Eg": (2, -1, 0, 0, 2, 2, 0, -1, 2, 0), "T1g": (3, 0, -1, 1, -1, 3, 1, 0, -1, -1), "T2g": (3, 0, 1, -1, -1, 3, -1, 0, -1, 1), "A1u": (1, 1, 1, 1, 1, -1, -1, -1, -1, -1), "A2u": (1, 1, -1, -1, 1, -1, 1, -1, -1, 1), "Eu": (2, -1, 0, 0, 2, -2, 0, 1, -2, 0), "T1u": (3, 0, -1, 1, -1, -3, -1, 0, 1, 1), "T2u": (3, 0, 1, -1, -1, -3, 1, 0, 1, -1), }, "mapping_table": { "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), "C3": ( ((0, 0, 1), (1, 0, 0), (0, 1, 0)), ((0, 1, 0), (0, 0, 1), (1, 0, 0)), ((0, 0, -1), (1, 0, 0), (0, -1, 0)), ((0, -1, 0), (0, 0, -1), (1, 0, 0)), ((0, 0, -1), (-1, 0, 0), (0, 1, 0)), ((0, 1, 0), (0, 0, -1), (-1, 0, 0)), ((0, 0, 1), (-1, 0, 0), (0, -1, 0)), ((0, -1, 0), (0, 0, 1), (-1, 0, 0)), ), "C2": ( ((0, 1, 0), (1, 0, 0), (0, 0, -1)), ((-1, 0, 0), (0, 0, 1), (0, 1, 0)), ((0, 0, 1), (0, -1, 0), (1, 0, 0)), ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), ((-1, 0, 0), (0, 0, -1), (0, -1, 0)), ((0, 0, -1), (0, -1, 0), (-1, 0, 0)), ), "C4": ( ((0, -1, 0), (1, 0, 0), (0, 0, 1)), ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), ((1, 0, 0), (0, 0, -1), (0, 1, 0)), ((1, 0, 0), (0, 0, 1), (0, -1, 0)), ((0, 0, 1), (0, 1, 0), (-1, 0, 0)), ((0, 0, -1), (0, 1, 0), (1, 0, 0)), ), "C4^2": ( ((-1, 0, 0), (0, -1, 0), (0, 0, 1)), ((1, 0, 0), (0, -1, 0), (0, 0, -1)), ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), ), "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), "S4": ( ((0, 1, 0), (-1, 0, 0), (0, 0, -1)), ((0, -1, 0), (1, 0, 0), (0, 0, -1)), ((-1, 0, 0), (0, 0, 1), (0, -1, 0)), ((-1, 0, 0), (0, 0, -1), (0, 1, 0)), ((0, 0, -1), (0, -1, 0), (1, 0, 0)), ((0, 0, 1), (0, -1, 0), (-1, 0, 0)), ), "S6": ( ((0, 0, -1), (-1, 0, 0), (0, -1, 0)), ((0, -1, 0), (0, 0, -1), (-1, 0, 0)), ((0, 0, 1), (-1, 0, 0), (0, 1, 0)), ((0, 1, 0), (0, 0, 1), (-1, 0, 0)), ((0, 0, 1), (1, 0, 0), (0, -1, 0)), ((0, -1, 0), (0, 0, 1), (1, 0, 0)), ((0, 0, -1), (1, 0, 0), (0, 1, 0)), ((0, 1, 0), (0, 0, -1), (1, 0, 0)), ), "sgh": ( ((1, 0, 0), (0, 1, 0), (0, 0, -1)), ((-1, 0, 0), (0, 1, 0), (0, 0, 1)), ((1, 0, 0), (0, -1, 0), (0, 0, 1)), ), "sgd": ( ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), ((1, 0, 0), (0, 0, -1), (0, -1, 0)), ((0, 0, -1), (0, 1, 0), (-1, 0, 0)), ((0, 1, 0), (1, 0, 0), (0, 0, 1)), ((1, 0, 0), (0, 0, 1), (0, 1, 0)), ((0, 0, 1), (0, 1, 0), (1, 0, 0)), ), }, } ], } phonopy-2.13.1/phonopy/phonon/degeneracy.py000066400000000000000000000122151420207747400207570ustar00rootroot00000000000000"""Utility routines to handle degeneracy.""" # Copyright (C) 2014 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. from typing import Union import numpy as np from phonopy.harmonic.derivative_dynmat import DerivativeOfDynamicalMatrix from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC def degenerate_sets(freqs, cutoff=1e-4): """Find degenerate bands from frequencies. Parameters ---------- freqs : ndarray A list of values. shape=(values,) cutoff : float, optional Equivalent of values is defined by this value, i.e., abs(val1 - val2) < cutoff Default is 1e-4. Returns ------- indices : list of list Indices of equivalent values are grouped as a list and those groups are stored in a list. Example ------- In : degenerate_sets(np.array([1.5, 2.1, 2.1, 3.4, 8])) Out: [[0], [1, 2], [3], [4]] """ indices = [] done = [] for i in range(len(freqs)): if i in done: continue else: f_set = [i] done.append(i) for j in range(i + 1, len(freqs)): if (np.abs(freqs[f_set] - freqs[j]) < cutoff).any(): f_set.append(j) done.append(j) indices.append(f_set[:]) return indices def get_eigenvectors( q, dm: Union[DynamicalMatrix, DynamicalMatrixNAC], ddm: DerivativeOfDynamicalMatrix, perturbation=None, derivative_order=None, nac_q_direction=None, ): """Return degenerated eigenvalues and rotated eigenvalues.""" if nac_q_direction is not None and (np.abs(q) < 1e-5).all(): dm.run(q, q_direction=nac_q_direction) else: dm.run(q) eigvals, eigvecs = np.linalg.eigh(dm.dynamical_matrix) eigvals = eigvals.real if perturbation is None: return eigvals, eigvecs if derivative_order is not None: ddm.set_derivative_order(derivative_order) dD = _get_dD(q, ddm, perturbation) rot_eigvecs, _ = rotate_eigenvectors(eigvals, eigvecs, dD) return eigvals, rot_eigvecs def rotate_eigenvectors(eigvals, eigvecs, dD): """Rotate eigenvectors among degenerated band. Parameters ---------- eigvals : Eigenvalues. shape=(num_band, ) eigvecs : Eigenvectors. shape=(num_atom * 3, num_band) dD : q-point derivative of dynamical matrix. """ rot_eigvecs = np.zeros_like(eigvecs) eigvals_dD = np.zeros_like(eigvals) for deg in degenerate_sets(eigvals): dD_part = np.dot(eigvecs[:, deg].T.conj(), np.dot(dD, eigvecs[:, deg])) eigvals_dD[deg], eigvecs_dD = np.linalg.eigh(dD_part) rot_eigvecs[:, deg] = np.dot(eigvecs[:, deg], eigvecs_dD) return rot_eigvecs, eigvals_dD def _get_dD(q, ddm: DerivativeOfDynamicalMatrix, perturbation): """Return q-vector derivative of dynamical matrix. Returns ------- shape=(3, num_band, num_band). """ ddm.run(q) ddm_vals = ddm.get_derivative_of_dynamical_matrix() dD = np.zeros(ddm_vals.shape[1:], dtype=ddm_vals.dtype, order="C") if len(ddm_vals) == 3: for i in range(3): dD += perturbation[i] * ddm_vals[i] return dD / np.linalg.norm(perturbation) else: dD += perturbation[0] * perturbation[0] * ddm_vals[0] dD += perturbation[1] * perturbation[1] * ddm_vals[1] dD += perturbation[2] * perturbation[2] * ddm_vals[2] dD += 2 * perturbation[0] * perturbation[1] * ddm_vals[5] dD += 2 * perturbation[0] * perturbation[2] * ddm_vals[4] dD += 2 * perturbation[1] * perturbation[2] * ddm_vals[3] return dD / np.linalg.norm(perturbation) ** 2 phonopy-2.13.1/phonopy/phonon/dos.py000066400000000000000000000522411420207747400174410ustar00rootroot00000000000000"""Calculation of density of states.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import warnings import numpy as np from phonopy.phonon.mesh import Mesh from phonopy.phonon.tetrahedron_mesh import TetrahedronMesh from phonopy.structure.tetrahedron_method import TetrahedronMethod class NormalDistribution: """Class to represent normal distribution.""" def __init__(self, sigma): """Init method.""" self._sigma = sigma def calc(self, x): """Return normal distribution.""" return ( 1.0 / np.sqrt(2 * np.pi) / self._sigma * np.exp(-(x ** 2) / 2.0 / self._sigma ** 2) ) class CauchyDistribution: """Class to represent Cauchy distribution.""" def __init__(self, gamma): """Init method.""" self._gamma = gamma def calc(self, x): """Return Cauchy distribution.""" return self._gamma / np.pi / (x ** 2 + self._gamma ** 2) class Dos: """Base class to calculate density of states.""" def __init__(self, mesh_object: Mesh, sigma=None, use_tetrahedron_method=False): """Init method.""" self._mesh_object = mesh_object self._frequencies = mesh_object.frequencies self._weights = mesh_object.weights self._tetrahedron_mesh = None if use_tetrahedron_method and sigma is None: self._tetrahedron_mesh = TetrahedronMesh( mesh_object.dynamical_matrix.primitive, self._frequencies, mesh_object.mesh_numbers, np.array(mesh_object.grid_address, dtype="int_"), np.array(mesh_object.grid_mapping_table, dtype="int_"), mesh_object.ir_grid_points, ) self._frequency_points = None self._sigma = sigma self.set_draw_area() self.set_smearing_function("Normal") @property def frequency_points(self): """Return frequency points.""" return self._frequency_points def set_smearing_function(self, function_name): """Set function form for smearing method. Parameters ---------- function_name : str 'Normal': smearing is done by normal distribution. 'Cauchy': smearing is done by Cauchy distribution. """ if function_name == "Cauchy": self._smearing_function = CauchyDistribution(self._sigma) else: self._smearing_function = NormalDistribution(self._sigma) def set_sigma(self, sigma): """Set sigma.""" self._sigma = sigma def set_draw_area(self, freq_min=None, freq_max=None, freq_pitch=None): """Set frequency points.""" f_min = self._frequencies.min() f_max = self._frequencies.max() if self._sigma is None: self._sigma = (f_max - f_min) / 100.0 if freq_min is None: f_min -= self._sigma * 10 else: f_min = freq_min if freq_max is None: f_max += self._sigma * 10 else: f_max = freq_max if freq_pitch is None: f_delta = (f_max - f_min) / 200.0 else: f_delta = freq_pitch self._frequency_points = np.arange(f_min, f_max + f_delta * 0.1, f_delta) class TotalDos(Dos): """Class to calculate total DOS.""" def __init__(self, mesh_object: Mesh, sigma=None, use_tetrahedron_method=False): """Init method.""" super().__init__( mesh_object, sigma=sigma, use_tetrahedron_method=use_tetrahedron_method, ) self._dos = None self._freq_Debye = None self._Debye_fit_coef = None self._openmp_thm = True def run(self): """Calculate total DOS.""" if self._tetrahedron_mesh is None: self._dos = np.array( [self._get_density_of_states_at_freq(f) for f in self._frequency_points] ) else: if self._openmp_thm: self._run_tetrahedron_method_dos() else: self._dos = np.zeros_like(self._frequency_points) thm = self._tetrahedron_mesh thm.set(value="I", frequency_points=self._frequency_points) for i, iw in enumerate(thm): self._dos += np.sum(iw * self._weights[i], axis=1) @property def dos(self): """Return total DOS.""" return self._dos def get_dos(self): """Return frequency points and total DOS. Returns ------- tuple (frequency_points, total_dos) """ warnings.warn( "TotalDos.get_dos() is deprecated. " "Use frequency_points and dos attributes instead.", DeprecationWarning, ) return self._frequency_points, self._dos def get_Debye_frequency(self): """Return a kind of Debye frequency.""" return self._freq_Debye def set_Debye_frequency(self, num_atoms, freq_max_fit=None): """Calculate a kind of Debye frequency.""" try: from scipy.optimize import curve_fit except ImportError: print("You need to install python-scipy.") sys.exit(1) def Debye_dos(freq, a): return a * freq ** 2 freq_min = self._frequency_points.min() freq_max = self._frequency_points.max() if freq_max_fit is None: N_fit = int(len(self._frequency_points) / 4.0) # Hard coded else: N_fit = int( freq_max_fit / (freq_max - freq_min) * len(self._frequency_points) ) popt, pcov = curve_fit( Debye_dos, self._frequency_points[0:N_fit], self._dos[0:N_fit] ) a2 = popt[0] self._freq_Debye = (3 * 3 * num_atoms / a2) ** (1.0 / 3) self._Debye_fit_coef = a2 def plot(self, ax, xlabel=None, ylabel=None, draw_grid=True, flip_xy=False): """Plot total DOS.""" if flip_xy: _xlabel = "Density of states" _ylabel = "Frequency" else: _xlabel = "Frequency" _ylabel = "Density of states" if xlabel is not None: _xlabel = xlabel if ylabel is not None: _ylabel = ylabel plot_total_dos( ax, self._frequency_points, self._dos, freq_Debye=self._freq_Debye, Debye_fit_coef=self._Debye_fit_coef, xlabel=_xlabel, ylabel=_ylabel, draw_grid=draw_grid, flip_xy=flip_xy, ) def write(self, filename="total_dos.dat"): """Write total DOS to total_dos.dat.""" if self._tetrahedron_mesh is None: comment = "Sigma = %f" % self._sigma else: comment = "Tetrahedron method" write_total_dos( self._frequency_points, self._dos, comment=comment, filename=filename ) def _run_tetrahedron_method_dos(self): mesh_numbers = self._mesh_object.mesh_numbers cell = self._mesh_object.dynamical_matrix.primitive reciprocal_lattice = np.linalg.inv(cell.cell) tm = TetrahedronMethod(reciprocal_lattice, mesh=mesh_numbers) self._dos = run_tetrahedron_method_dos( mesh_numbers, self._frequency_points, self._frequencies, self._mesh_object.grid_address, self._mesh_object.grid_mapping_table, tm.get_tetrahedra(), ) def _get_density_of_states_at_freq(self, f): return np.sum( np.dot(self._weights, self._smearing_function.calc(self._frequencies - f)) ) / np.sum(self._weights) class ProjectedDos(Dos): """Class to calculate projected DOS.""" def __init__( self, mesh_object: Mesh, sigma=None, use_tetrahedron_method=False, direction=None, xyz_projection=False, ): """Init method.""" super().__init__( mesh_object, sigma=sigma, use_tetrahedron_method=use_tetrahedron_method, ) self._eigenvectors = self._mesh_object.eigenvectors self._projected_dos = None if xyz_projection: self._eigvecs2 = np.abs(self._eigenvectors) ** 2 else: num_atom = self._frequencies.shape[1] // 3 i_x = np.arange(num_atom, dtype="int") * 3 i_y = np.arange(num_atom, dtype="int") * 3 + 1 i_z = np.arange(num_atom, dtype="int") * 3 + 2 if direction is None: self._eigvecs2 = np.abs(self._eigenvectors[:, i_x, :]) ** 2 self._eigvecs2 += np.abs(self._eigenvectors[:, i_y, :]) ** 2 self._eigvecs2 += np.abs(self._eigenvectors[:, i_z, :]) ** 2 else: d = np.array(direction, dtype="double") d /= np.linalg.norm(direction) proj_eigvecs = self._eigenvectors[:, i_x, :] * d[0] proj_eigvecs += self._eigenvectors[:, i_y, :] * d[1] proj_eigvecs += self._eigenvectors[:, i_z, :] * d[2] self._eigvecs2 = np.abs(proj_eigvecs) ** 2 self._openmp_thm = True @property def partial_dos(self): """Return partial DOS.""" warnings.warn( "PartialDos.partial_dos attribute is deprecated. " "Use projected_dos attribute instead.", DeprecationWarning, ) return self._projected_dos @property def projected_dos(self): """Return projected DOS.""" return self._projected_dos def run(self): """Calculate projected DOS.""" if self._tetrahedron_mesh is None: self._run_smearing_method() else: if self._openmp_thm: self._run_tetrahedron_method_dos() else: self._run_tetrahedron_method() def get_partial_dos(self): """Return partial DOS. Returns ------- tuple frequency_points: Sampling frequencies projected_dos: [atom_index, frequency_points_index] """ warnings.warn( "ProjectedDos.get_partial_dos() is deprecated. " "Use frequency_points and projected_dos attributes instead.", DeprecationWarning, ) return self._frequency_points, self._projected_dos def plot( self, ax, indices=None, legend=None, xlabel=None, ylabel=None, draw_grid=True, flip_xy=False, ): """Plot projected DOS.""" if flip_xy: _xlabel = "Partial density of states" _ylabel = "Frequency" else: _xlabel = "Frequency" _ylabel = "Partial density of states" if xlabel is not None: _xlabel = xlabel if ylabel is not None: _ylabel = ylabel plot_projected_dos( ax, self._frequency_points, self._projected_dos, indices=indices, legend=legend, xlabel=_xlabel, ylabel=_ylabel, draw_grid=draw_grid, flip_xy=flip_xy, ) def write(self, filename="projected_dos.dat"): """Write projected DOS to projected_dos.dat.""" if self._tetrahedron_mesh is None: comment = "Sigma = %f" % self._sigma else: comment = "Tetrahedron method" write_projected_dos( self._frequency_points, self._projected_dos, comment=comment, filename=filename, ) def _run_smearing_method(self): num_pdos = self._eigvecs2.shape[1] num_freqs = len(self._frequency_points) self._projected_dos = np.zeros((num_pdos, num_freqs), dtype="double") weights = self._weights / float(np.sum(self._weights)) for i, freq in enumerate(self._frequency_points): amplitudes = self._smearing_function.calc(self._frequencies - freq) for j in range(self._projected_dos.shape[0]): self._projected_dos[j, i] = np.dot( weights, self._eigvecs2[:, j, :] * amplitudes ).sum() def _run_tetrahedron_method(self): num_pdos = self._eigvecs2.shape[1] num_freqs = len(self._frequency_points) self._projected_dos = np.zeros((num_pdos, num_freqs), dtype="double") thm = self._tetrahedron_mesh thm.set(value="I", frequency_points=self._frequency_points) for i, iw in enumerate(thm): w = self._weights[i] self._projected_dos += np.dot(iw * w, self._eigvecs2[i].T).T def _run_tetrahedron_method_dos(self): mesh_numbers = self._mesh_object.mesh_numbers cell = self._mesh_object.dynamical_matrix.primitive reciprocal_lattice = np.linalg.inv(cell.cell) tm = TetrahedronMethod(reciprocal_lattice, mesh=mesh_numbers) pdos = run_tetrahedron_method_dos( mesh_numbers, self._frequency_points, self._frequencies, self._mesh_object.grid_address, self._mesh_object.grid_mapping_table, tm.get_tetrahedra(), coef=self._eigvecs2, ) self._projected_dos = pdos.T class PartialDos(ProjectedDos): """Class to calculate partial DOS.""" def __init__( self, mesh_object: Mesh, sigma=None, use_tetrahedron_method=False, direction=None, xyz_projection=False, ): """Init method.""" warnings.warn( "PartialDos class is deprecated. Use ProjectedDOS instead.", DeprecationWarning, ) super().__init__( mesh_object, sigma=sigma, use_tetrahedron_method=use_tetrahedron_method, direction=direction, xyz_projection=xyz_projection, ) def get_pdos_indices(symmetry): """Return atomic indieces grouped by symmetry.""" mapping = symmetry.get_map_atoms() return [list(np.where(mapping == i)[0]) for i in symmetry.get_independent_atoms()] def write_total_dos( frequency_points, total_dos, comment=None, filename="total_dos.dat" ): """Write total_dos.dat.""" with open(filename, "w") as fp: if comment is not None: fp.write("# %s\n" % comment) for freq, dos in zip(frequency_points, total_dos): fp.write("%20.10f%20.10f\n" % (freq, dos)) def write_partial_dos( frequency_points, partial_dos, comment=None, filename="partial_dos.dat" ): """Write partial_dos.dat.""" warnings.warn( "write_partial_dos() is deprecated. Use write_projected_dos() instead.", DeprecationWarning, ) write_projected_dos( frequency_points, partial_dos, comment=comment, filename=filename ) def write_projected_dos( frequency_points, projected_dos, comment=None, filename="projected_dos.dat" ): """Write projected_dos.dat.""" with open(filename, "w") as fp: if comment is not None: fp.write("# %s\n" % comment) for freq, pdos in zip(frequency_points, projected_dos.T): fp.write("%20.10f" % freq) fp.write(("%20.10f" * len(pdos)) % tuple(pdos)) fp.write("\n") def plot_total_dos( ax, frequency_points, total_dos, freq_Debye=None, Debye_fit_coef=None, xlabel=None, ylabel=None, draw_grid=True, flip_xy=False, ): """Plot total DOS.""" ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") if freq_Debye is not None: freq_pitch = frequency_points[1] - frequency_points[0] num_points = int(freq_Debye / freq_pitch) freqs = np.linspace(0, freq_Debye, num_points + 1) if flip_xy: ax.plot(total_dos, frequency_points, "r-", linewidth=1) if freq_Debye: ax.plot( np.append(Debye_fit_coef * freqs ** 2, 0), np.append(freqs, freq_Debye), "b-", linewidth=1, ) else: ax.plot(frequency_points, total_dos, "r-", linewidth=1) if freq_Debye: ax.plot( np.append(freqs, freq_Debye), np.append(Debye_fit_coef * freqs ** 2, 0), "b-", linewidth=1, ) if xlabel: ax.set_xlabel(xlabel) if ylabel: ax.set_ylabel(ylabel) ax.grid(draw_grid) def plot_partial_dos( ax, frequency_points, partial_dos, indices=None, legend=None, xlabel=None, ylabel=None, draw_grid=True, flip_xy=False, ): """Plot partial DOS.""" warnings.warn( "plot_partial_dos() is deprecated. Use plot_projected_dos() instead.", DeprecationWarning, ) plot_projected_dos( ax, frequency_points, partial_dos, indices=indices, legend=legend, xlabel=xlabel, ylabel=ylabel, draw_grid=draw_grid, flip_xy=flip_xy, ) def plot_projected_dos( ax, frequency_points, projected_dos, indices=None, legend=None, xlabel=None, ylabel=None, draw_grid=True, flip_xy=False, ): """Plot projected DOS.""" ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") plots = [] num_pdos = len(projected_dos) if indices is None: indices = [] for i in range(num_pdos): indices.append([i]) for set_for_sum in indices: pdos_sum = np.zeros_like(frequency_points) for i in set_for_sum: if i > num_pdos - 1: print("Index number '%d' is specified," % (i + 1)) print("but it is not allowed to be larger than the number of " "atoms.") raise ValueError if i < 0: print( "Index number '%d' is specified, but it must be " "positive." % (i + 1) ) raise ValueError pdos_sum += projected_dos[i] if flip_xy: plots.append(ax.plot(pdos_sum, frequency_points, linewidth=1)) else: plots.append(ax.plot(frequency_points, pdos_sum, linewidth=1)) if legend is not None: ax.legend(legend) if xlabel: ax.set_xlabel(xlabel) if ylabel: ax.set_ylabel(ylabel) ax.grid(draw_grid) def run_tetrahedron_method_dos( mesh, frequency_points, frequencies, grid_address, grid_mapping_table, relative_grid_address, coef=None, ): """Return (P)DOS calculated by tetrahedron method in C.""" try: import phonopy._phonopy as phonoc except ImportError: import sys print("Phonopy C-extension has to be built properly.") sys.exit(1) if coef is None: _coef = np.ones((frequencies.shape[0], 1, frequencies.shape[1]), dtype="double") else: _coef = np.array(coef, dtype="double", order="C") arr_shape = frequencies.shape + (len(frequency_points), _coef.shape[1]) dos = np.zeros(arr_shape, dtype="double") phonoc.tetrahedron_method_dos( dos, np.array(mesh, dtype="int_"), frequency_points, frequencies, _coef, np.array(grid_address, dtype="int_", order="C"), np.array(grid_mapping_table, dtype="int_", order="C"), relative_grid_address, ) if coef is None: return dos[:, :, :, 0].sum(axis=0).sum(axis=0) / np.prod(mesh) else: return dos.sum(axis=0).sum(axis=0) / np.prod(mesh) phonopy-2.13.1/phonopy/phonon/group_velocity.py000066400000000000000000000253101420207747400217230ustar00rootroot00000000000000"""Group velocity calculation.""" # Copyright (C) 2013 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings from typing import Optional, Union import numpy as np from phonopy.harmonic.derivative_dynmat import DerivativeOfDynamicalMatrix from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC from phonopy.harmonic.force_constants import similarity_transformation from phonopy.phonon.degeneracy import degenerate_sets from phonopy.structure.symmetry import Symmetry from phonopy.units import VaspToTHz class GroupVelocity: r"""Class to calculate group velocities of phonons. d omega ---- ------- = \ / omega d q \/q Gradient of omega in reciprocal space, which is calculated here by 1 d D(q) ------- 2 omega d q Attributes ---------- group_velocity : ndarray Group velocities at q-points. shape=(q-points, num_band, 3), dtype='double', order='C' q_length : float Distance in reciprocal space used to calculate finite difference of dynamcial matrix. """ Default_q_length = 1e-5 def __init__( self, dynamical_matrix: Union[DynamicalMatrix, DynamicalMatrixNAC], q_length=None, symmetry: Optional[Symmetry] = None, frequency_factor_to_THz=VaspToTHz, cutoff_frequency=1e-4, ): """Init method. dynamical_matrix : DynamicalMatrix or DynamicalMatrixNAC Dynamical matrix class instance. q_length : float This is used such as D(q + q_length) - D(q - q_length) for calculating finite difference of dynamical matrix. Default is None, which gives 1e-5. symmetry : Symmetry This is used to symmetrize group velocity at each q-points. Default is None, which means no symmetrization. frequency_factor_to_THz : float Unit conversion factor to convert to THz. Default is VaspToTHz. cutoff_frequency : float Group velocity is set zero if phonon frequency is below this value. """ self._dynmat = dynamical_matrix primitive = dynamical_matrix.primitive self._reciprocal_lattice_inv = primitive.cell self._reciprocal_lattice = np.linalg.inv(self._reciprocal_lattice_inv) self._q_length = q_length if self._dynmat.is_nac() and self._dynmat.nac_method == "gonze": if self._q_length is None: self._q_length = self.Default_q_length self._ddm: Optional[DerivativeOfDynamicalMatrix] if self._q_length is None: self._ddm = DerivativeOfDynamicalMatrix(dynamical_matrix) else: self._ddm = None self._symmetry = symmetry self._factor = frequency_factor_to_THz self._cutoff_frequency = cutoff_frequency self._directions = np.array( [[1, 2, 3], [1, 0, 0], [0, 1, 0], [0, 0, 1]], dtype="double" ) self._directions[0] /= np.linalg.norm(self._directions[0]) self._q_points = None self._group_velocities = None self._perturbation = None def run(self, q_points, perturbation=None): """Group velocities are computed at q-points. Calculated group velocities are stored in self._group_velocities. Parameters ---------- q_points : array-like List of q-points such as [[0, 0, 0], [0.1, 0.2, 0.3], ...]. perturbation : array-like Direction in fractional coordinates of reciprocal space. """ self._q_points = q_points self._perturbation = perturbation if perturbation is None: # Give an random direction to break symmetry self._directions[0] = np.array([1, 2, 3]) else: self._directions[0] = np.dot(self._reciprocal_lattice, perturbation) self._directions[0] /= np.linalg.norm(self._directions[0]) gv = [self._calculate_group_velocity_at_q(q) for q in self._q_points] self._group_velocities = np.array(gv, dtype="double", order="C") @property def q_length(self): """Setter an getter of q_length.""" return self._q_length @q_length.setter def q_length(self, q_length): self._q_length = q_length def get_q_length(self): """Return q_length.""" warnings.warn( "GroupVelocity.get_q_length() is deprecated. " "Use q_length attribute instead.", DeprecationWarning, ) return self.q_length def set_q_length(self, q_length): """Set q_length.""" warnings.warn( "GroupVelocity.set_q_length() is deprecated. " "Use q_length attribute instead.", DeprecationWarning, ) self.q_length = q_length @property def group_velocities(self): """Return group velocities.""" return self._group_velocities def get_group_velocity(self): """Return group velocities.""" warnings.warn( "GroupVelocity.get_group_velocity() is deprecated. " "Use group_velocities attribute instead.", DeprecationWarning, ) return self.group_velocities def _calculate_group_velocity_at_q(self, q): self._dynmat.run(q) dm = self._dynmat.dynamical_matrix eigvals, eigvecs = np.linalg.eigh(dm) eigvals = eigvals.real freqs = np.sqrt(abs(eigvals)) * np.sign(eigvals) * self._factor gv = np.zeros((len(freqs), 3), dtype="double", order="C") deg_sets = degenerate_sets(freqs) ddms = self._get_dD(np.array(q)) pos = 0 for deg in deg_sets: gv[pos : pos + len(deg)] = self._perturb_D(ddms, eigvecs[:, deg]) pos += len(deg) for i, f in enumerate(freqs): if f > self._cutoff_frequency: gv[i, :] *= self._factor ** 2 / f / 2 else: gv[i, :] = 0 if self._perturbation is None: if self._symmetry is None: return gv else: return self._symmetrize_group_velocity(gv, q) else: return gv def _symmetrize_group_velocity(self, gv, q): """Symmetrize obtained group velocities using site symmetries.""" rotations = [] for r in self._symmetry.reciprocal_operations: q_in_BZ = q - np.rint(q) diff = q_in_BZ - np.dot(r, q_in_BZ) if (np.abs(diff) < self._symmetry.tolerance).all(): rotations.append(r) gv_sym = np.zeros_like(gv) for r in rotations: r_cart = similarity_transformation(self._reciprocal_lattice, r) gv_sym += np.dot(r_cart, gv.T).T return gv_sym / len(rotations) def _get_dD(self, q): """Compute derivative or finite difference of dynamcial matrices.""" if self._q_length is None: return self._get_dD_analytical(q) else: return self._get_dD_FD(q) def _get_dD_FD(self, q): """Compute finite difference of dynamcial matrices.""" ddm = [] for dqc in self._directions * self._q_length: dq = np.dot(self._reciprocal_lattice_inv, dqc) ddm.append( _delta_dynamical_matrix(q, dq, self._dynmat) / self._q_length / 2 ) return np.array(ddm) def _get_dD_analytical(self, q): """Compute derivative of dynamcial matrices.""" self._ddm.run(q) ddm = self._ddm.d_dynamical_matrix dtype = "c%d" % (np.dtype("double").itemsize * 2) ddm_dirs = np.zeros((len(self._directions),) + ddm.shape[1:], dtype=dtype) for i, dq in enumerate(self._directions): for j in range(3): ddm_dirs[i] += dq[j] * ddm[j] return ddm_dirs def _perturb_D(self, ddms, eigsets): """Treat degeneracy. Group velocities are calculated using analytical continuation using specified directions (self._directions) in reciprocal space. ddms : array-like List of delta (derivative or finite difference) of dynamical matrices along several q-directions for perturbation. eigsets : array-like List of phonon eigenvectors of degenerate bands. """ _, eigvecs = np.linalg.eigh(np.dot(eigsets.T.conj(), np.dot(ddms[0], eigsets))) gv = [] rot_eigsets = np.dot(eigsets, eigvecs) for ddm in ddms[1:]: gv.append( np.diag(np.dot(rot_eigsets.T.conj(), np.dot(ddm, rot_eigsets))).real ) return np.transpose(gv) def get_group_velocity( q, # q-point dynamical_matrix, q_length=None, # finite distance in q symmetry=None, frequency_factor_to_THz=VaspToTHz, ): """Return group velocity at a q-point.""" gv = GroupVelocity( dynamical_matrix, q_length=q_length, symmetry=symmetry, frequency_factor_to_THz=frequency_factor_to_THz, ) gv.run([q]) return gv.group_velocity[0] def _delta_dynamical_matrix(q, delta_q, dynmat): dynmat.run(q - delta_q) dm1 = dynmat.dynamical_matrix dynmat.run(q + delta_q) dm2 = dynmat.dynamical_matrix return dm2 - dm1 phonopy-2.13.1/phonopy/phonon/irreps.py000066400000000000000000000565331420207747400201700ustar00rootroot00000000000000"""Calculate irreducible representation from eigenvectors.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. from typing import Union import numpy as np from phonopy.harmonic.derivative_dynmat import DerivativeOfDynamicalMatrix from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC from phonopy.harmonic.force_constants import similarity_transformation from phonopy.phonon.character_table import character_table from phonopy.phonon.degeneracy import degenerate_sets as get_degenerate_sets from phonopy.structure.cells import is_primitive_cell from phonopy.structure.symmetry import Symmetry from phonopy.units import VaspToTHz class IrReps: """Class to calculate irreducible representations from eigenvectors. Methods and terminologies used in this class may be easily found in textbooks such as - Group theory with applications in chemical physics by Patrick Jacobs - Symmetry and condensed matter physics by M. El-Batanouny and F. Wooten """ def __init__( self, dynamical_matrix: Union[DynamicalMatrix, DynamicalMatrixNAC], q, is_little_cogroup=False, nac_q_direction=None, factor=VaspToTHz, symprec=1e-5, degeneracy_tolerance=None, log_level=0, ): """Init method.""" self._is_little_cogroup = is_little_cogroup self._nac_q_direction = nac_q_direction self._factor = factor self._log_level = log_level self._q = np.array(q) if degeneracy_tolerance is None: self._degeneracy_tolerance = 1e-5 else: self._degeneracy_tolerance = degeneracy_tolerance self._symprec = symprec self._primitive = dynamical_matrix.primitive self._dynamical_matrix = dynamical_matrix self._ddm = DerivativeOfDynamicalMatrix(dynamical_matrix) self._character_table = None self._symmetry_dataset = Symmetry( self._primitive, symprec=self._symprec ).dataset if not is_primitive_cell(self._symmetry_dataset["rotations"]): raise RuntimeError( "Non-primitve cell is used. Your unit cell may be transformed to " "a primitive cell by PRIMITIVE_AXIS tag." ) def run(self): """Calculate irreps.""" self._set_eigenvectors(self._dynamical_matrix) (self._rotations_at_q, self._translations_at_q) = self._get_rotations_at_q() self._g = len(self._rotations_at_q) ( self._pointgroup_symbol, self._transformation_matrix, self._conventional_rotations, ) = self._get_conventional_rotations() self._ground_matrices = self._get_ground_matrix() self._degenerate_sets = self._get_degenerate_sets() self._irreps = self._get_irreps() self._characters, self._irrep_dims = self._get_characters() self._ir_labels = None if ( self._pointgroup_symbol in character_table.keys() and character_table[self._pointgroup_symbol] is not None ): self._rotation_symbols = self._get_rotation_symbols() if (abs(self._q) < self._symprec).all() and self._rotation_symbols: self._ir_labels = self._get_ir_labels() elif (abs(self._q) < self._symprec).all(): if self._log_level > 0: print("Database for this point group is not preprared.") else: if self._log_level > 0: print("Database for non-Gamma point is not prepared.") else: self._rotation_symbols = None return True def _get_degenerate_sets(self): deg_sets = get_degenerate_sets(self._freqs, cutoff=self._degeneracy_tolerance) self._ddm.run(self._q) return deg_sets def get_band_indices(self): """Return band indices. Returns ------- See docstring of ``degenerate_sets``. """ return self._degenerate_sets def get_characters(self): """Return characters of irreps.""" return self._characters def get_eigenvectors(self): """Return eigenvectors.""" return self._eigvecs def get_irreps(self): """Return irreps.""" return self._irreps def get_ground_matrices(self): """Return ground matrices.""" return self._ground_matrices def get_rotation_symbols(self): """Return symbols assigned to rotation matrices.""" return self._rotation_symbols def get_rotations(self): """Return rotation matrices.""" return self._conventional_rotations def get_projection_operators(self, idx_irrep, i=None, j=None): """Return projection operators.""" if i is None or j is None: return self._get_character_projection_operators(idx_irrep) else: return self._get_projection_operators(idx_irrep, i, j) def show(self, show_irreps=False): """Show irreps.""" self._show(show_irreps) def write_yaml(self, show_irreps=False): """Write irreps in yaml file.""" self._write_yaml(show_irreps) def _set_eigenvectors(self, dm): if self._nac_q_direction is not None and (np.abs(self._q) < 1e-5).all(): dm.run(self._q, q_direction=self._nac_q_direction) else: dm.run(self._q) eigvals, self._eigvecs = np.linalg.eigh(dm.dynamical_matrix) self._freqs = np.sqrt(abs(eigvals)) * np.sign(eigvals) * self._factor def _get_rotations_at_q(self): rotations_at_q = [] trans_at_q = [] for r, t in zip( self._symmetry_dataset["rotations"], self._symmetry_dataset["translations"] ): # Using r is used instead of np.linalg.inv(r) diff = np.dot(self._q, r) - self._q if (abs(diff - np.rint(diff)) < self._symprec).all(): rotations_at_q.append(r) for i in range(3): if np.abs(t[i] - 1) < self._symprec: t[i] = 0.0 trans_at_q.append(t) return np.array(rotations_at_q), np.array(trans_at_q) def _get_conventional_rotations(self): rotations = self._rotations_at_q.copy() pointgroup_symbol = self._symmetry_dataset["pointgroup"] transformation_matrix = self._symmetry_dataset["transformation_matrix"] conventional_rotations = self._transform_rotations( transformation_matrix, rotations ) return (pointgroup_symbol, transformation_matrix, conventional_rotations) def _transform_rotations(self, tmat, rotations): trans_rots = [] for r in rotations: r_conv = similarity_transformation(tmat, r) trans_rots.append(np.rint(r_conv).astype(int)) return np.array(trans_rots) def _get_ground_matrix(self): matrices = [] for (r, t) in zip(self._rotations_at_q, self._translations_at_q): lat = self._primitive.cell.T r_cart = similarity_transformation(lat, r) perm_mat = self._get_modified_permutation_matrix(r, t) matrices.append(np.kron(perm_mat, r_cart)) return np.array(matrices) def _get_characters(self): characters = [] irrep_dims = [] for irrep_Rs in self._irreps: characters.append([np.trace(rep) for rep in irrep_Rs]) irrep_dims.append(len(irrep_Rs[0])) return np.array(characters), np.array(irrep_dims) def _get_modified_permutation_matrix(self, r, t): num_atom = len(self._primitive) pos = self._primitive.scaled_positions matrix = np.zeros((num_atom, num_atom), dtype=complex) for i, p1 in enumerate(pos): p_rot = np.dot(r, p1) + t for j, p2 in enumerate(pos): diff = p_rot - p2 if (abs(diff - np.rint(diff)) < self._symprec).all(): # For this phase factor, see # Dynamics of perfect crystals by G. Venkataraman et al., # pp132 Eq. (3.22). # It is assumed that dynamical matrix is built without # considering internal atomic positions, so # the phase factors of eigenvectors are shifted in # _get_irreps(). phase_factor = np.dot(self._q, np.dot(np.linalg.inv(r), p2 - p_rot)) # This phase factor comes from non-pure-translation of # each symmetry opration. if self._is_little_cogroup: phase_factor += np.dot(t, self._q) matrix[j, i] = np.exp(2j * np.pi * phase_factor) return matrix def _get_irreps(self): eigvecs = [] phases = np.kron( [ np.exp(2j * np.pi * np.dot(self._q, pos)) for pos in self._primitive.scaled_positions ], [1, 1, 1], ) for vec in self._eigvecs.T: eigvecs.append(vec * phases) irrep = [] for band_indices in self._degenerate_sets: irrep_Rs = [] for mat in self._ground_matrices: n_deg = len(band_indices) if n_deg == 1: vec = eigvecs[band_indices[0]] irrep_Rs.append([[np.vdot(vec, np.dot(mat, vec))]]) continue irrep_R = np.zeros((n_deg, n_deg), dtype=complex) for i, b_i in enumerate(band_indices): vec_i = eigvecs[b_i] for j, b_j in enumerate(band_indices): vec_j = eigvecs[b_j] irrep_R[i, j] = np.vdot(vec_i, np.dot(mat, vec_j)) irrep_Rs.append(irrep_R) irrep.append(irrep_Rs) return irrep def _get_character_projection_operators(self, idx_irrep): dim = self._irrep_dims[idx_irrep] chars = self._characters[idx_irrep] return ( np.sum( [mat * char.conj() for mat, char in zip(self._ground_matrices, chars)], axis=0, ) * dim / self._g ) def _get_projection_operators(self, idx_irrep, i, j): dim = self._irrep_dims[idx_irrep] return ( np.sum( [ mat * r[i, j].conj() for mat, r in zip(self._ground_matrices, self._irreps[idx_irrep]) ], axis=0, ) * dim / self._g ) def _get_rotation_symbols(self): ptg_symbol = self._pointgroup_symbol for ct in character_table[ptg_symbol]: mapping_table = ct["mapping_table"] rotation_symbols = [] for r in self._conventional_rotations: rotation_symbols.append(_get_rotation_symbol(r, mapping_table)) if False in rotation_symbols: ret_val = None else: ret_val = rotation_symbols if ret_val is not None: self._character_table = ct break return ret_val def _get_ir_labels(self): ir_labels = [] rot_list = self._character_table["rotation_list"] char_table = self._character_table["character_table"] for chars, deg_set in zip(self._characters, self._degenerate_sets): chars_ordered = np.zeros(len(rot_list), dtype=complex) for rs, ch in zip(self._rotation_symbols, chars): chars_ordered[rot_list.index(rs)] += ch for i, rl in enumerate(rot_list): chars_ordered[i] /= len(self._character_table["mapping_table"][rl]) found = False for ct_label in char_table.keys(): if ( abs(chars_ordered - np.array(char_table[ct_label])) < self._symprec ).all(): ir_labels.append(ct_label) found = True break if not found: ir_labels.append(None) if self._log_level > 1: text = "" for v in chars_ordered: text += "%5.2f " % abs(v) if found: print("%s %s" % (text, ct_label)) else: print("%s Not found" % text) return ir_labels def _show(self, show_irreps): print("") print("-------------------------------") print(" Irreducible representations") print("-------------------------------") print("q-point: %s" % self._q) print("Point group: %s" % self._pointgroup_symbol) print("") if (np.abs(self._q) < self._symprec).all(): width = 6 print("Original rotation matrices:") print("") _print_rotations(self._rotations_at_q, width=width) else: width = 4 print("Original symmetry operations:") print("") _print_rotations( self._rotations_at_q, translations=self._translations_at_q, width=width ) print("Transformation matrix:") print("") for v in self._transformation_matrix: print("%6.3f %6.3f %6.3f" % tuple(v)) print("") print("Rotation matrices by transformation matrix:") print("") _print_rotations( self._conventional_rotations, rotation_symbols=self._rotation_symbols, width=width, ) print("Character table:") print("") for i, deg_set in enumerate(self._degenerate_sets): text = "%3d (%8.3f): " % (deg_set[0] + 1, self._freqs[deg_set[0]]) if self._ir_labels is None: print(text) elif self._ir_labels[i] is None: warning = "Not found. Try adjusting tolerance value in IRREPS." print("%s%s" % (text, warning)) else: print("%s%s" % (text, self._ir_labels[i])) _print_characters(self._characters[i]) print("") if show_irreps: self._show_irreps() def _show_irreps(self): print("IR representations:") print("") for i, (deg_set, irrep_Rs) in enumerate( zip(self._degenerate_sets, self._irreps) ): print("%3d (%8.3f):" % (deg_set[0] + 1, self._freqs[deg_set[0]])) print("") for j, irrep_R in enumerate(irrep_Rs): for k, irrep_Rk in enumerate(irrep_R): text = " " for ll, irrep_Rkl in enumerate(irrep_Rk): if irrep_Rkl.real > 0: sign_r = " " else: sign_r = "-" if irrep_Rkl.imag > 0: sign_i = "+" else: sign_i = "-" if k == 0: str_index = "%2d" % (j + 1) else: str_index = " " if ll > 0: str_index = "" text += "%s (%s%5.3f %s%5.3fi) " % ( str_index, sign_r, abs(irrep_Rkl.real), sign_i, abs(irrep_Rkl.imag), ) print(text) if len(irrep_R) > 1: print("") if len(irrep_R) == 1: print("") def _write_yaml(self, show_irreps): w = open("irreps.yaml", "w") w.write("q-position: [ %12.7f, %12.7f, %12.7f ]\n" % tuple(self._q)) w.write("point_group: %s\n" % self._pointgroup_symbol) w.write("transformation_matrix:\n") for v in self._transformation_matrix: w.write("- [ %10.7f, %10.7f, %10.7f ]\n" % tuple(v)) w.write("rotations:\n") for i, r in enumerate(self._conventional_rotations): w.write("- matrix:\n") for v in r: w.write(" - [ %2d, %2d, %2d ]\n" % tuple(v)) if self._rotation_symbols: w.write(" symbol: %s\n" % self._rotation_symbols[i]) w.write("normal_modes:\n") for i, deg_set in enumerate(self._degenerate_sets): w.write("- band_indices: [ ") w.write("%d" % (deg_set[0] + 1)) for bi in deg_set[1:]: w.write(", %d" % (bi + 1)) w.write(" ]\n") w.write(" frequency: %-15.10f\n" % self._freqs[deg_set[0]]) if self._ir_labels: w.write(" ir_label: %s\n" % self._ir_labels[i]) w.write(" characters: ") chars = np.rint(np.abs(self._characters[i])) phase = (np.angle(self._characters[i]) / np.pi * 180) % 360 if len(chars) > 1: w.write("[ [ %2d, %5.1f ]" % (chars[0], phase[0])) for chi, theta in zip(chars[1:], phase[1:]): w.write(", [ %2d, %5.1f ]" % (chi, theta)) w.write(" ]\n") else: w.write("[ [ %2d, %5.1f ] ]\n" % (chars[0], phase[0])) if show_irreps: self._write_yaml_irreps(w) w.close() def _write_yaml_irreps(self, file_pointer): w = file_pointer if not self._irreps: self._irrep = self._get_irreps() w.write("\n") w.write("irreps:\n") for i, (deg_set, irrep_Rs) in enumerate( zip(self._degenerate_sets, self._irreps) ): w.write("- # %d\n" % (i + 1)) for j, irrep_R in enumerate(irrep_Rs): if self._rotation_symbols: symbol = self._rotation_symbols[j] else: symbol = "" if len(deg_set) > 1: w.write(" - # %d %s\n" % (j + 1, symbol)) for k, v in enumerate(irrep_R): w.write(" - [ ") for x in v[:-1]: w.write("%10.7f, %10.7f, " % (x.real, x.imag)) w.write("%10.7f, %10.7f ] # (" % (v[-1].real, v[-1].imag)) w.write( ("%5.0f" * len(v)) % tuple((np.angle(v) / np.pi * 180) % 360) ) w.write(")\n") else: x = irrep_R[0][0] w.write( " - [ [ %10.7f, %10.7f ] ] # (%3.0f) %d %s\n" % ( x.real, x.imag, (np.angle(x) / np.pi * 180) % 360, j + 1, symbol, ) ) pass def _get_rotation_symbol(rotation, mapping_table): for k in mapping_table: v = mapping_table[k] for r in v: if (r == rotation).all(): return k return False def _print_characters(characters, width=6): text = "" for i, c in enumerate(characters): angle = np.angle(c) / np.pi * 180 if angle < 0: angle += 360 angle = np.around(angle, decimals=2) % 360 val = abs(c) if val < 1e-5: val = 0 angle = 0 else: val = np.rint(val) text += "(%2d, %5.1f) " % (val, angle) if ((i + 1) % width == 0 and i != 0) or (len(characters) == i + 1): print(" " + text) text = "" def _get_rotation_text(rotations, translations, rotation_symbols, width, num_rest, i): lines = [] if rotation_symbols is None: if translations is None: lines.append( (" %2d " * num_rest) % tuple(np.arange(i * width, i * width + num_rest) + 1) ) else: lines.append( (" %2d " * num_rest) % tuple(np.arange(i * width, i * width + num_rest) + 1) ) else: text = "" for k in range(num_rest): rot_symbol = rotation_symbols[i * width + k] if translations is None: if len(rot_symbol) < 3: text += " %2s " % rot_symbol elif len(rot_symbol) == 3: text += " %3s " % rot_symbol elif len(rot_symbol) == 4: text += " %4s " % rot_symbol else: text += " %5s " % rot_symbol else: if len(rot_symbol) < 3: text += " %2s " % rot_symbol else: text += " %5s " % rot_symbol lines.append(text) if translations is None: lines.append(" -------- " * num_rest) else: lines.append(" -------------- " * num_rest) for j in range(3): text = "" for k in range(num_rest): text += " %2d %2d %2d " % tuple(rotations[i * width + k][j]) if translations is not None: text += "%5.2f " % translations[i * width + k][j] lines.append(text) lines.append("") return "\n".join(lines) def _print_rotations(rotations, translations=None, rotation_symbols=None, width=6): for i in range(len(rotations) // width): print( _get_rotation_text( rotations, translations, rotation_symbols, width, width, i ) ) num_rest = len(rotations) % width if num_rest > 0: i = len(rotations) // width print( _get_rotation_text( rotations, translations, rotation_symbols, width, num_rest, i ) ) phonopy-2.13.1/phonopy/phonon/mesh.py000066400000000000000000000433501420207747400176110ustar00rootroot00000000000000"""Phonon calculation on sampling mesh.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings import numpy as np from phonopy.harmonic.dynamical_matrix import DynamicalMatrix from phonopy.structure.grid_points import GridPoints from phonopy.units import VaspToTHz class MeshBase: """Base class of Mesh and IterMesh classes. Attributes ---------- mesh_numbers: ndarray Mesh numbers along a, b, c axes. dtype='intc' shape=(3,) qpoints: ndarray q-points in reduced coordinates of reciprocal lattice dtype='double' shape=(ir-grid points, 3) weights: ndarray Geometric q-point weights. Its sum is the number of grid points. dtype='intc' shape=(ir-grid points,) grid_address: ndarray Addresses of all grid points represented by integers. dtype='intc' shape=(prod(mesh_numbers), 3) ir_grid_points: ndarray Indices of irreducibple grid points in grid_address. dtype='intc' shape=(ir-grid points,) grid_mapping_table: ndarray Index mapping table from all grid points to ir-grid points. dtype='intc' shape=(prod(mesh_numbers),) dynamical_matrix: DynamicalMatrix Dynamical matrix instance to compute dynamical matrix at q-points. """ def __init__( self, dynamical_matrix: DynamicalMatrix, mesh, shift=None, is_time_reversal=True, is_mesh_symmetry=True, with_eigenvectors=False, is_gamma_center=False, rotations=None, # Point group operations in real space factor=VaspToTHz, ): """Init method.""" self._mesh = np.array(mesh, dtype="intc") self._with_eigenvectors = with_eigenvectors self._factor = factor self._cell = dynamical_matrix.primitive self._dynamical_matrix = dynamical_matrix self._gp = GridPoints( self._mesh, np.linalg.inv(self._cell.cell), q_mesh_shift=shift, is_gamma_center=is_gamma_center, is_time_reversal=(is_time_reversal and is_mesh_symmetry), rotations=rotations, is_mesh_symmetry=is_mesh_symmetry, ) self._qpoints = self._gp.qpoints self._weights = self._gp.weights self._frequencies = None self._eigenvectors = None self._q_count = 0 @property def mesh_numbers(self): """Return mesh numbers.""" return self._mesh def get_mesh_numbers(self): """Return mesh numbers.""" warnings.warn( "MeshBase.get_mesh_numbers() is deprecated. Use mesh_numbers attribute.", DeprecationWarning, ) return self.mesh_numbers @property def qpoints(self): """Return (irreducible) q-points.""" return self._qpoints def get_qpoints(self): """Return (irreducible) q-points.""" warnings.warn( "MeshBase.get_qpoints() is deprecated. Use qpoints attribute.", DeprecationWarning, ) return self.qpoints @property def weights(self): """Return (irreducible) weights of q-points.""" return self._weights def get_weights(self): """Return (irreducible) weights of q-points.""" warnings.warn( "MeshBase.get_weights()) is deprecated. Use weights attribute.", DeprecationWarning, ) return self.weights @property def grid_address(self): """Return mesh grid addresses.""" return self._gp.grid_address def get_grid_address(self): """Return mesh grid addresses.""" warnings.warn( "MeshBase.get_grid_address()) is deprecated. Use grid_address attribute.", DeprecationWarning, ) return self.grid_address @property def ir_grid_points(self): """Return irreducible grid indices.""" return self._gp.ir_grid_points def get_ir_grid_points(self): """Return irreducible grid indices.""" warnings.warn( "MeshBase.get_ir_grid_points() is deprecated. " "Use ir_grid_points attribute.", DeprecationWarning, ) return self.ir_grid_points @property def grid_mapping_table(self): """Return grid index mapping table.""" return self._gp.grid_mapping_table def get_grid_mapping_table(self): """Return grid index mapping table.""" warnings.warn( "MeshBase.get_grid_mapping_table() is deprecated. " "Use grid_mapping_table attribute.", DeprecationWarning, ) return self.grid_mapping_table @property def dynamical_matrix(self): """Return dynamical matrix class instance.""" return self._dynamical_matrix def get_dynamical_matrix(self): """Return dynamical matrix class instance.""" warnings.warn( "MeshBase.get_dynamical_matrix() is deprecated. " "Use dynamical_matrix attribute.", DeprecationWarning, ) return self.dynamical_matrix @property def with_eigenvectors(self): """Whether eigenvectors are calculated or not.""" return self._with_eigenvectors class Mesh(MeshBase): """Class for phonons on mesh grid. Frequencies and eigenvectors can be also accessible by iterator representation to be compatible with IterMesh. Attributes ---------- frequencies: ndarray Phonon frequencies at ir-grid points. Imaginary frequenies are represented by negative real numbers. dtype='double' shape=(ir-grid points, bands) eigenvectors: ndarray Phonon eigenvectors at ir-grid points. See the data structure at np.linalg.eigh. shape=(ir-grid points, bands, bands) dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) order='C' group_velocities: ndarray Phonon group velocities at ir-grid points. shape=(ir-grid points, bands, 3) dtype='double' More attributes from MeshBase should be watched. """ def __init__( self, dynamical_matrix, mesh, shift=None, is_time_reversal=True, is_mesh_symmetry=True, with_eigenvectors=False, is_gamma_center=False, group_velocity=None, rotations=None, # Point group operations in real space factor=VaspToTHz, use_lapack_solver=False, ): """Init method.""" super().__init__( dynamical_matrix, mesh, shift=shift, is_time_reversal=is_time_reversal, is_mesh_symmetry=is_mesh_symmetry, with_eigenvectors=with_eigenvectors, is_gamma_center=is_gamma_center, rotations=rotations, factor=factor, ) self._group_velocity = group_velocity self._group_velocities = None self._use_lapack_solver = use_lapack_solver def __iter__(self): """Define iterator over q-points. Initially, all phonons are computed and stored in arrays. Then this is just used as an iterator to return exisiting results. The purpose of this iterator is compatible use of IterMesh. """ if self._frequencies is None: self.run() return self def __next__(self): """Return phonon frequencies and eigenvectors at each q-point.""" if self._q_count == len(self._qpoints): self._q_count = 0 raise StopIteration else: i = self._q_count self._q_count += 1 if self._eigenvectors is None: return self._frequencies[i], None else: return self._frequencies[i], self._eigenvectors[i] def run(self): """Calculate phonons at all required q-points.""" self._set_phonon() if self._group_velocity is not None: self._set_group_velocities(self._group_velocity) @property def frequencies(self): """Return phonon frequencies.""" if self._frequencies is None: self.run() return self._frequencies def get_frequencies(self): """Return phonon frequencies.""" warnings.warn( "Mesh.get_frequencies() is deprecated. " "Use frequencies attribute.", DeprecationWarning, ) return self.frequencies @property def eigenvectors(self): """Return eigenvectors. Eigenvectors is a numpy array of three dimension. The first index runs through q-points. In the second and third indices, eigenvectors obtained using numpy.linalg.eigh are stored. The third index corresponds to the eigenvalue's index. The second index is for atoms [x1, y1, z1, x2, y2, z2, ...]. """ if self._frequencies is None: self.run() return self._eigenvectors def get_eigenvectors(self): """Return eigenvectors.""" warnings.warn( "Mesh.get_eigenvectors() is deprecated. " "Use eigenvectors attribute.", DeprecationWarning, ) return self.eigenvectors @property def group_velocities(self): """Return group velocities.""" if self._frequencies is None: self.run() return self._group_velocities def get_group_velocities(self): """Return group velocities.""" warnings.warn( "Mesh.get_group_velocities() is deprecated. " "Use group_velocities attribute.", DeprecationWarning, ) return self.group_velocities def write_hdf5(self, filename="mesh.hdf5"): """Write results to hdf5 file.""" import h5py with h5py.File(filename, "w") as w: w.create_dataset("mesh", data=self._mesh) w.create_dataset("qpoint", data=self._qpoints) w.create_dataset("weight", data=self._weights) w.create_dataset("frequency", data=self._frequencies) if self._eigenvectors is not None: w.create_dataset("eigenvector", data=self._eigenvectors) if self._group_velocities is not None: w.create_dataset("group_velocity", data=self._group_velocities) def write_yaml(self, filename="mesh.yaml"): """Write results to yaml file.""" natom = len(self._cell) rec_lattice = np.linalg.inv(self._cell.cell) # column vectors distances = np.sqrt(np.sum(np.dot(self._qpoints, rec_lattice.T) ** 2, axis=1)) lines = [] lines.append("mesh: [ %5d, %5d, %5d ]" % tuple(self._mesh)) lines.append("nqpoint: %-7d" % self._qpoints.shape[0]) lines.append("reciprocal_lattice:") for vec, axis in zip(rec_lattice.T, ("a*", "b*", "c*")): lines.append("- [ %12.8f, %12.8f, %12.8f ] # %2s" % (tuple(vec) + (axis,))) lines.append("natom: %-7d" % natom) lines.append(str(self._cell)) lines.append("") lines.append("phonon:") for i, (q, d) in enumerate(zip(self._qpoints, distances)): lines.append("- q-position: [ %12.7f, %12.7f, %12.7f ]" % tuple(q)) lines.append(" distance_from_gamma: %12.9f" % d) lines.append(" weight: %-5d" % self._weights[i]) lines.append(" band:") for j, freq in enumerate(self._frequencies[i]): lines.append(" - # %d" % (j + 1)) lines.append(" frequency: %15.10f" % freq) if self._group_velocities is not None: lines.append( " group_velocity: " "[ %13.7f, %13.7f, %13.7f ]" % tuple(self._group_velocities[i, j]) ) if self._with_eigenvectors: lines.append(" eigenvector:") for k in range(natom): lines.append(" - # atom %d" % (k + 1)) for ll in (0, 1, 2): lines.append( " - [ %17.14f, %17.14f ]" % ( self._eigenvectors[i, k * 3 + ll, j].real, self._eigenvectors[i, k * 3 + ll, j].imag, ) ) lines.append("") with open(filename, "w") as w: w.write("\n".join(lines)) def _set_phonon(self): num_band = len(self._cell) * 3 num_qpoints = len(self._qpoints) self._frequencies = np.zeros((num_qpoints, num_band), dtype="double") if self._with_eigenvectors or self._use_lapack_solver: dtype = "c%d" % (np.dtype("double").itemsize * 2) self._eigenvectors = np.zeros( ( num_qpoints, num_band, num_band, ), dtype=dtype, order="C", ) if self._use_lapack_solver: from phono3py.phonon.solver import get_phonons_at_qpoints get_phonons_at_qpoints( self._frequencies, self._eigenvectors, self._dynamical_matrix, self._qpoints, self._factor, nac_q_direction=None, lapack_zheev_uplo="L", ) else: for i, q in enumerate(self._qpoints): self._dynamical_matrix.run(q) dm = self._dynamical_matrix.dynamical_matrix if self._with_eigenvectors: eigvals, self._eigenvectors[i] = np.linalg.eigh(dm) eigenvalues = eigvals.real else: eigenvalues = np.linalg.eigvalsh(dm).real self._frequencies[i] = ( np.array( np.sqrt(abs(eigenvalues)) * np.sign(eigenvalues), dtype="double", order="C", ) * self._factor ) def _set_group_velocities(self, group_velocity): group_velocity.run(self._qpoints) self._group_velocities = group_velocity.group_velocities class IterMesh(MeshBase): """Generator class for phonons on mesh grid. Not like as Mesh class, frequencies and eigenvectors are not stored, instead generated by iterator. This may be used for saving memory space even with very dense samplig mesh. Attributes ---------- Attributes from MeshBase should be watched. """ def __init__( self, dynamical_matrix, mesh, shift=None, is_time_reversal=True, is_mesh_symmetry=True, with_eigenvectors=False, is_gamma_center=False, rotations=None, # Point group operations in real space factor=VaspToTHz, ): """Init method.""" super().__init__( dynamical_matrix, mesh, shift=shift, is_time_reversal=is_time_reversal, is_mesh_symmetry=is_mesh_symmetry, with_eigenvectors=with_eigenvectors, is_gamma_center=is_gamma_center, rotations=rotations, factor=factor, ) def __iter__(self): """Define iterator over q-points.""" return self def __next__(self): """Calculate phonons at a q-point.""" if self._q_count == len(self._qpoints): self._q_count = 0 raise StopIteration else: q = self._qpoints[self._q_count] self._dynamical_matrix.run(q) dm = self._dynamical_matrix.dynamical_matrix if self._with_eigenvectors: eigvals, eigenvectors = np.linalg.eigh(dm) eigenvalues = eigvals.real else: eigenvalues = np.linalg.eigvalsh(dm).real frequencies = ( np.array( np.sqrt(abs(eigenvalues)) * np.sign(eigenvalues), dtype="double", order="C", ) * self._factor ) self._q_count += 1 return frequencies, eigenvectors phonopy-2.13.1/phonopy/phonon/modulation.py000066400000000000000000000255071420207747400210340ustar00rootroot00000000000000"""Create atomic displacements.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. from typing import Union import numpy as np from phonopy.harmonic.derivative_dynmat import DerivativeOfDynamicalMatrix from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC from phonopy.interface.vasp import write_vasp from phonopy.phonon.degeneracy import get_eigenvectors from phonopy.structure.cells import get_supercell from phonopy.units import VaspToTHz class Modulation: """Class to create atomic displacements.""" def __init__( self, dynamical_matrix: Union[DynamicalMatrix, DynamicalMatrixNAC], dimension, phonon_modes, delta_q=None, derivative_order=None, nac_q_direction=None, factor=VaspToTHz, ): """Init method.""" self._dm = dynamical_matrix self._primitive = dynamical_matrix.primitive self._phonon_modes = phonon_modes self._dimension = np.array(dimension).ravel() self._delta_q = delta_q # 1st/2nd order perturbation direction self._nac_q_direction = nac_q_direction self._ddm = DerivativeOfDynamicalMatrix(dynamical_matrix) self._derivative_order = derivative_order self._factor = factor dim = self._get_dimension_3x3() self._supercell = get_supercell(self._primitive, dim) complex_dtype = "c%d" % (np.dtype("double").itemsize * 2) self._u = np.zeros( (len(self._phonon_modes), len(self._supercell), 3), dtype=complex_dtype, order="C", ) self._eigvals = np.zeros(len(self._phonon_modes), dtype="double") self._eigvecs = np.zeros( (len(self._phonon_modes), len(self._primitive) * 3), dtype=complex_dtype ) def run(self): """Calculate modulations.""" for i, ph_mode in enumerate(self._phonon_modes): q, band_index, amplitude, argument = ph_mode eigvals, eigvecs = get_eigenvectors( q, self._dm, self._ddm, perturbation=self._delta_q, derivative_order=self._derivative_order, nac_q_direction=self._nac_q_direction, ) u = self._get_displacements(eigvecs[:, band_index], q, amplitude, argument) self._u[i] = u self._eigvecs[i] = eigvecs[:, band_index] self._eigvals[i] = eigvals[band_index] def get_modulated_supercells(self): """Return modulations.""" modulations = [] for u in self._u: modulations.append(self._get_cell_with_modulation(u)) return modulations def get_modulations_and_supercell(self): """Return modulations and perfect supercell.""" return self._u, self._supercell def write(self, filename="MPOSCAR"): """Write supercells with modulations to MPOSCARs.""" deltas = [] for i, u in enumerate(self._u): cell = self._get_cell_with_modulation(u) write_vasp((filename + "-%03d") % (i + 1), cell, direct=True) deltas.append(u) sum_of_deltas = np.sum(deltas, axis=0) cell = self._get_cell_with_modulation(sum_of_deltas) write_vasp(filename, cell, direct=True) no_modulations = np.zeros(sum_of_deltas.shape, dtype=complex) cell = self._get_cell_with_modulation(no_modulations) write_vasp(filename + "-orig", cell, direct=True) def write_yaml(self, filename="modulation.yaml"): """Write modulations to file in yaml.""" self._write_yaml(filename=filename) def _get_cell_with_modulation(self, modulation): lattice = self._supercell.cell positions = self._supercell.positions positions += modulation.real scaled_positions = np.dot(positions, np.linalg.inv(lattice)) for p in scaled_positions: p -= np.floor(p) cell = self._supercell.copy() cell.scaled_positions = scaled_positions return cell def _get_dimension_3x3(self): if len(self._dimension) == 3: dim = np.diag(self._dimension) elif len(self._dimension) == 9: dim = np.reshape(self._dimension, (3, 3)) else: dim = np.array(self._dimension) if dim.shape == (3, 3): dim = np.array(dim, dtype="intc") else: print("Dimension is incorrectly set. Unit cell is used.") dim = np.eye(3, dtype="intc") return dim def _get_displacements(self, eigvec, q, amplitude, argument): m = self._supercell.masses s2u_map = self._supercell.s2u_map u2u_map = self._supercell.u2u_map s2uu_map = [u2u_map[x] for x in s2u_map] spos = self._supercell.scaled_positions dim = self._supercell.supercell_matrix coefs = np.exp(2j * np.pi * np.dot(np.dot(spos, dim.T), q)) / np.sqrt(m) u = [] for i, coef in enumerate(coefs): eig_index = s2uu_map[i] * 3 u.append(eigvec[eig_index : eig_index + 3] * coef) u = np.array(u) / np.sqrt(len(m)) phase_factor = self._get_phase_factor(u, argument) u *= phase_factor * amplitude return u def _get_phase_factor(self, modulation, argument): u = np.ravel(modulation) index_max_elem = np.argmax(abs(u)) max_elem = u[index_max_elem] phase_for_zero = max_elem / abs(max_elem) phase_factor = np.exp(1j * np.pi * argument / 180) / phase_for_zero return phase_factor def _eigvals_to_frequencies(self, eigvals): e = np.array(eigvals).real return np.sqrt(np.abs(e)) * np.sign(e) * self._factor def _write_yaml(self, filename="modulation.yaml"): w = open(filename, "w") primitive = self._dm.primitive num_atom = len(primitive) w.write("primitive_cell:\n") self._write_cell_yaml(primitive, w) w.write("supercell:\n") dim = self._get_dimension_3x3() w.write(" dimension:\n") for v in dim: w.write(" - [ %d, %d, %d ]\n" % tuple(v)) self._write_cell_yaml(self._supercell, w) inv_lattice = np.linalg.inv(self._supercell.cell.T) w.write("modulations:\n") for u, mode in zip(self._u, self._phonon_modes): q = mode[0] w.write("- q-position: [ %12.7f, %12.7f, %12.7f ]\n" % tuple(q)) w.write(" band: %d\n" % (mode[1] + 1)) w.write(" amplitude: %f\n" % mode[2]) w.write(" phase: %f\n" % mode[3]) w.write(" displacements:\n") for i, p in enumerate(u): w.write( " - [ %20.15f, %20.15f ] # %d x (%f)\n" % (p[0].real, p[0].imag, i + 1, abs(p[0])) ) w.write( " - [ %20.15f, %20.15f ] # %d y (%f)\n" % (p[1].real, p[1].imag, i + 1, abs(p[1])) ) w.write( " - [ %20.15f, %20.15f ] # %d z (%f)\n" % (p[2].real, p[2].imag, i + 1, abs(p[2])) ) w.write(" fractional_displacements:\n") for i, p in enumerate(np.dot(u, inv_lattice.T)): w.write( " - [ %20.15f, %20.15f ] # %d a\n" % (p[0].real, p[0].imag, i + 1) ) w.write( " - [ %20.15f, %20.15f ] # %d b\n" % (p[1].real, p[1].imag, i + 1) ) w.write( " - [ %20.15f, %20.15f ] # %d c\n" % (p[2].real, p[2].imag, i + 1) ) w.write("phonon:\n") freqs = self._eigvals_to_frequencies(self._eigvals) for eigvec, freq, mode in zip(self._eigvecs, freqs, self._phonon_modes): w.write("- q-position: [ %12.7f, %12.7f, %12.7f ]\n" % tuple(mode[0])) w.write(" band: %d\n" % (mode[1] + 1)) w.write(" amplitude: %f\n" % mode[2]) w.write(" phase: %f\n" % mode[3]) w.write(" frequency: %15.10f\n" % freq) w.write(" eigenvector:\n") for j in range(num_atom): w.write(" - # atom %d\n" % (j + 1)) for k in (0, 1, 2): val = eigvec[j * 3 + k] w.write( " - [ %17.14f, %17.14f ] # %f\n" % (val.real, val.imag, np.angle(val, deg=True)) ) def _write_cell_yaml(self, cell, w): lattice = cell.get_cell() positions = cell.get_scaled_positions() masses = cell.get_masses() symbols = cell.get_chemical_symbols() w.write(" atom_info:\n") for m, s in zip(masses, symbols): w.write(" - { name: %2s, mass: %10.5f }\n" % (s, m)) w.write(" reciprocal_lattice:\n") for vec, axis in zip(np.linalg.inv(lattice), ("a*", "b*", "c*")): w.write(" - [ %12.8f, %12.8f, %12.8f ] # %2s\n" % (tuple(vec) + (axis,))) w.write(" real_lattice:\n") w.write(" - [ %20.15f, %20.15f, %20.15f ]\n" % (tuple(lattice[0]))) w.write(" - [ %20.15f, %20.15f, %20.15f ]\n" % (tuple(lattice[1]))) w.write(" - [ %20.15f, %20.15f, %20.15f ]\n" % (tuple(lattice[2]))) w.write(" positions:\n") for p in positions: w.write(" - [ %20.15f, %20.15f, %20.15f ]\n" % (tuple(p))) phonopy-2.13.1/phonopy/phonon/moment.py000066400000000000000000000103631420207747400201520ustar00rootroot00000000000000"""Calculate phonon state moments.""" # Copyright (C) 2016 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings import numpy as np class PhononMoment: """Calculate phonon state moments. Attributes ---------- moment : float or ndarray Phonon state moment of specified order (float) or projected phonon state moment of specified order (ndarray). """ def __init__(self, frequencies, weights, eigenvectors=None): """Init method.""" self._frequencies = frequencies self._eigenvectors = eigenvectors self._weights = weights self._fmin = None self._fmax = None self.set_frequency_range() self._moment = None @property def moment(self): """Return phonon state moment.""" return self._moment def get_moment(self): """Return phonon state moment.""" warnings.warn( "PhononMoment.get_moment() is deprecated. " "Use PhononMoment.moment attribute.", DeprecationWarning, ) return self.moment def set_frequency_range(self, freq_min=None, freq_max=None, tolerance=1e-8): """Set frequeny range where moment is computed.""" if freq_min is None: self._fmin = tolerance else: self._fmin = freq_min - tolerance if freq_max is None: self._fmax = np.max(self._frequencies) + tolerance else: self._fmax = freq_max + tolerance def run(self, order=1): """Calculate phonon state moment of specified order.""" if self._eigenvectors is None: self._get_moment(order) else: self._get_projected_moment(order) def _get_moment(self, order): moment = 0 norm0 = 0 for i, w in enumerate(self._weights): for freq in self._frequencies[i]: if self._fmin < freq and freq < self._fmax: norm0 += w moment += freq ** order * w self._moment = moment / norm0 def _get_projected_moment(self, order): moment = np.zeros(self._frequencies.shape[1], dtype="double") norm0 = np.zeros_like(moment) for i, w in enumerate(self._weights): for freq, eigvec in zip(self._frequencies[i], self._eigenvectors[i].T): if self._fmin < freq and freq < self._fmax: projection = np.abs(eigvec) ** 2 norm0 += w * projection moment += freq ** order * w * projection self._moment = ( np.array( [ np.sum((moment / norm0)[i * 3 : (i + 1) * 3]) for i in range(len(moment) // 3) ] ) / 3 ) phonopy-2.13.1/phonopy/phonon/qpoints.py000066400000000000000000000234741420207747400203570ustar00rootroot00000000000000"""Phonon calculation at specific q-points.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings from typing import Optional, Union import numpy as np from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC from phonopy.phonon.group_velocity import GroupVelocity from phonopy.structure.cells import Primitive from phonopy.units import VaspToTHz class QpointsPhonon: """Calculate phonons at specified qpoints. Attributes ---------- frequencies : ndarray Phonon frequencies. Imaginary frequenies are represented by negative real numbers. Unit conversion factor is multipled. shape=(qpoints, bands), dtype='double' eigenvectors : ndarray Phonon eigenvectors. None when with_eigenvectors=False. shape=(qpoints, bands, bands), dtype='complex' eigenvalues : ndarray Phonon eigenvvalues. Unit conversion factor is not multipled. shape=(qpoints, bands), dtype='double' group_velocities : ndarray Phonon group velocities. None if group velocities are not calculated. shape=(qpoints, bands, 3), dtype='double' dynamical_matrices : ndarray Dynamical matrices at q-points. shape=(qpoints, bands, bands), dtype='double' """ def __init__( self, qpoints, dynamical_matrix: Union[DynamicalMatrix, DynamicalMatrixNAC], nac_q_direction=None, with_eigenvectors=False, group_velocity=None, with_dynamical_matrices=False, factor=VaspToTHz, ): """Init method.""" primitive: Primitive = dynamical_matrix.primitive self._natom = len(primitive) self._masses = primitive.masses self._symbols = primitive.symbols self._positions = primitive.scaled_positions self._lattice = primitive.cell self._qpoints = qpoints self._dynamical_matrix = dynamical_matrix self._nac_q_direction = nac_q_direction self._with_eigenvectors = with_eigenvectors self._gv_obj: Optional[GroupVelocity] = group_velocity self._with_dynamical_matrices = with_dynamical_matrices self._factor = factor self._group_velocities = None self._eigenvectors = None self._eigenvalues = None self._frequencies = None self._dynamical_matrices = None self._run() @property def frequencies(self): """Return frequencies.""" return self._frequencies def get_frequencies(self): """Return frequencies.""" warnings.warn( "QpointsPhonon.get_frequencies() is deprecated. Use frequencies instead.", DeprecationWarning, ) return self.frequencies @property def eigenvalues(self): """Return eigenvalues.""" return self._eigenvalues @property def eigenvectors(self): """Return eigenvectors.""" return self._eigenvectors def get_eigenvectors(self): """Return eigenvectors.""" warnings.warn( "QpointsPhonon.get_eigenvectors() is deprecated. Use eigenvectors instead.", DeprecationWarning, ) return self.eigenvectors @property def group_velocities(self): """Return group velocities.""" return self._group_velocities def get_group_velocities(self): """Return group velocities.""" warnings.warn( "QpointsPhonon.get_group_velocities() is deprecated. " "Use group_velocities instead.", DeprecationWarning, ) return self.group_velocities @property def dynamical_matrices(self): """Return DynamicalMatrix class instance.""" return self._dynamical_matrices def write_hdf5(self, filename="qpoints.hdf5"): """Write results in hdf5.""" import h5py with h5py.File(filename, "w") as w: w.create_dataset("qpoint", data=self._qpoints) w.create_dataset("frequency", data=self._frequencies) if self._with_eigenvectors: w.create_dataset("eigenvector", data=self._eigenvectors) if self._group_velocities is not None: w.create_dataset("group_velocity", data=self._group_velocities) if self._with_dynamical_matrices: w.create_dataset("dynamical_matrix", data=self._dynamical_matrices) def write_yaml(self, filename="qpoints.yaml"): """Write results in yaml.""" w = open(filename, "w") w.write("nqpoint: %-7d\n" % len(self._qpoints)) w.write("natom: %-7d\n" % self._natom) rec_lattice = np.linalg.inv(self._lattice) # column vectors w.write("reciprocal_lattice:\n") for vec, axis in zip(rec_lattice.T, ("a*", "b*", "c*")): w.write("- [ %12.8f, %12.8f, %12.8f ] # %2s\n" % (tuple(vec) + (axis,))) w.write("phonon:\n") for i, q in enumerate(self._qpoints): w.write("- q-position: [ %12.7f, %12.7f, %12.7f ]\n" % tuple(q)) if self._with_dynamical_matrices: w.write(" dynamical_matrix:\n") for row in self._dynamical_matrices[i]: w.write(" - [ ") for j, elem in enumerate(row): w.write("%15.10f, %15.10f" % (elem.real, elem.imag)) if j == len(row) - 1: w.write(" ]\n") else: w.write(", ") w.write(" band:\n") for j, freq in enumerate(self._frequencies[i]): w.write(" - # %d\n" % (j + 1)) w.write(" frequency: %15.10f\n" % freq) if self._group_velocities is not None: w.write( " group_velocity: [ %13.7f, %13.7f, %13.7f ]\n" % tuple(self._group_velocities[i, j]) ) if self._with_eigenvectors: w.write(" eigenvector:\n") for k in range(self._natom): w.write(" - # atom %d\n" % (k + 1)) for ll in (0, 1, 2): w.write( " - [ %17.14f, %17.14f ]\n" % ( self._eigenvectors[i][k * 3 + ll, j].real, self._eigenvectors[i][k * 3 + ll, j].imag, ) ) w.write("\n") def _run(self): if self._gv_obj is not None: self._gv_obj.run(self._qpoints, perturbation=self._nac_q_direction) self._group_velocities = self._gv_obj.group_velocities if self._with_dynamical_matrices: dynamical_matrices = [] frequencies = [] eigenvalues = [] if self._with_eigenvectors: eigenvectors = [] for q in self._qpoints: dm = self._get_dynamical_matrix(q) if self._with_dynamical_matrices: dynamical_matrices.append(dm) if self._with_eigenvectors: eigvals, eigvecs = np.linalg.eigh(dm) eigenvectors.append(eigvecs) else: eigvals = np.linalg.eigvalsh(dm) eigvals = eigvals.real eigenvalues.append(eigvals) frequencies.append( np.sqrt(np.abs(eigvals)) * np.sign(eigvals) * self._factor ) self._eigenvalues = np.array(eigenvalues, dtype="double", order="C") self._frequencies = np.array(frequencies, dtype="double", order="C") dtype = "c%d" % (np.dtype("double").itemsize * 2) if self._with_eigenvectors: self._eigenvectors = np.array(eigenvectors, dtype=dtype, order="C") if self._with_dynamical_matrices: self._dynamical_matrices = np.array( dynamical_matrices, dtype=dtype, order="C" ) def _get_dynamical_matrix(self, q): if ( self._dynamical_matrix.is_nac() and self._nac_q_direction is not None and (np.abs(q) < 1e-5).all() ): self._dynamical_matrix.run(q, q_direction=self._nac_q_direction) else: self._dynamical_matrix.run(q) return self._dynamical_matrix.dynamical_matrix phonopy-2.13.1/phonopy/phonon/random_displacements.py000066400000000000000000000404721420207747400230520ustar00rootroot00000000000000"""Calculate random displacements from phonons at finite temperatures.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np from phonopy.harmonic.dynamical_matrix import get_dynamical_matrix from phonopy.harmonic.dynmat_to_fc import ( DynmatToForceConstants, categorize_commensurate_points, get_commensurate_points_in_integers, ) from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import Primitive from phonopy.units import AMU, EV, Angstrom, Hbar, Kb, THz, THzToEv, VaspToTHz def bose_einstein_dist(x, t): """Return Bose-Einsetein distribution.""" return 1.0 / (np.exp(THzToEv * x / (Kb * t)) - 1) class RandomDisplacements: """Generate random displacements by Canonical ensenmble. Note ---- Phonon frequencies are used to calculate phonon occupation number, for which phonon frequencies have to be given in THz. Therefore unit conversion factor has to be specified at the initialization. Imaginary phonon modes are treated so as to have their absolute phonon frequencies |omega| and phonon modes having |omega| < cutoff_frequency are ignored. Attributes ---------- u : ndarray Random atomic displacements generated by canonical distribution of harmonic oscillator. The unit of distance is Angstrom. shape=(number_of_snapshots, supercell_atoms, 3) dtype='double', order='C' qpoints : ndarray Commensurate q-points corresponding to the supercell matrix but not all. Only half of the commensurate q-points that are not on the BZ boundary and Gamma-points are only taken, because of the symmetry of dynamical matrix: omega_q = omega_-q and e_q = e_-q^*. frequencies : ndarray Phonon frequencies at commensurate q-points as explained above qpoints attribute. Both of getter and setter are implemented. The aim of this is to modify random displacements by modifying frequencies by users. shape=(len(qpoints), num_band), dtype='double', order='C' where num_band is 3 * number of atoms in primitive cell. force_constants : ndarray Force constants calculated from phonon frequencies and eigenvectors at commensurate q-points as given above qpoints attribute. By this, phonon can be calculated with modified phonon frequencies. To calculate force constants, run_d2f has to be executed. For example, rd = RandomDisplacements(supercell, primitive, force_constants) freqs = rd.frequencies ... modify freqs by users rd.frequencies = freqs rd.run(500) # To get random displacements rd.run_d2f() fc = rd.force_constants # To draw phonons with modified freqs shape=(superell_atoms, supercell_atoms, 3, 3) dtype='double', order='C' """ def __init__( self, supercell: PhonopyAtoms, primitive: Primitive, force_constants, dist_func=None, cutoff_frequency=None, factor=VaspToTHz, ): """Init method. Parameters ---------- supercell : PhonopyAtoms Supercell. primitive : Primitive Primitive cell force_constants : array_like Force constants matrix. See the details at docstring of DynamialMatrix. dist_func : str or None Harmonic oscillator distribution function either by 'quantum' or 'classical'. The starndard deviation of normal distribution is determined following the choice. Default is None, corresponding to 'quantum'. cutoff_frequency : float Lowest phonon frequency below which frequency the phonon mode is treated specially. See _get_sigma. Default is None, which means 0.01. factor : float Phonon frequency unit conversion factor to THz """ if cutoff_frequency is None or cutoff_frequency < 0: self._cutoff_frequency = 0.01 else: self._cutoff_frequency = cutoff_frequency self._factor = factor self._T = None self._u = None if dist_func is None or dist_func == "quantum": self._dist_func = "quantum" elif dist_func == "classical": self._dist_func = "classical" else: raise RuntimeError("Either 'quantum' or 'classical' is required.") self._unit_conversion = Hbar * EV / AMU / THz / (2 * np.pi) / Angstrom ** 2 self._unit_conversion_classical = ( Kb * EV / AMU / (THz * (2 * np.pi)) ** 2 / Angstrom ** 2 ) # Dynamical matrix without NAC because of commensurate points only self._dynmat = get_dynamical_matrix(force_constants, supercell, primitive) self._setup_sampling_qpoints(supercell.cell, primitive.cell) s2p = primitive.s2p_map p2p = primitive.p2p_map self._s2pp = [p2p[i] for i in s2p] # Transformation matrix of scaled supercell positions to primitive tmat = np.dot(supercell.cell, np.linalg.inv(primitive.cell)) self._spos = np.dot(self._dynmat.supercell.scaled_positions, tmat) self._ppos = self._dynmat.primitive.scaled_positions self._lpos = self._spos - self._ppos[self._s2pp] self._eigvals_ii = [] self._eigvecs_ii = [] self._phase_ii = [] self._eigvals_ij = [] self._eigvecs_ij = [] self._phase_ij = [] self._prepare() # This is set when running run_d2f. # The aim is to produce force constants from modified frequencies. self._force_constants = None # Displacement correlation matrix (nsatom, nsatom, 3, 3) self._uu = None self._uu_inv = None def run(self, T, number_of_snapshots=1, random_seed=None, randn=None): """Calculate random displacements. Parameters ---------- T : float Temperature in Kelvin. number_of_snapshots : int Number of snapshots to be generated. random_seed : int or None, optional Random seed passed to np.random.seed. Default is None. Integer number has to be positive. randn : tuple (randn_ii, randn_ij). Used for testing purpose for the fixed random numbers of np.random.normal that can depends on system. """ np.random.seed(seed=random_seed) N = len(self._comm_points) # This randn is used only for testing purpose. if randn is None: randn_ii = None randn_ij = None else: randn_ii = randn[0] randn_ij = randn[1] u_ii = self._solve_ii(T, number_of_snapshots, randn=randn_ii) if self._ij: u_ij = self._solve_ij(T, number_of_snapshots, randn=randn_ij) else: u_ij = 0 mass = self._dynmat.supercell.masses.reshape(-1, 1) u = np.array((u_ii + u_ij) / np.sqrt(mass * N), dtype="double", order="C") self._u = u @property def u(self): """Return random displacements.""" return self._u @property def uu(self): """Return displacement-displacement correlation matrix.""" return self._uu @property def uu_inv(self): """Return inversion of displacement-displacement correlation matrix.""" return self._uu_inv @property def frequencies(self): """Setter and getter of phonon frequencies.""" if self._ij: eigvals = np.vstack((self._eigvals_ii, self._eigvals_ij)) else: eigvals = self._eigvals_ii freqs = np.sqrt(np.abs(eigvals)) * np.sign(eigvals) * self._factor return np.array(freqs, dtype="double", order="C") @frequencies.setter def frequencies(self, freqs): eigvals = (freqs / self._factor) ** 2 if len(eigvals) != len(self._eigvals_ii) + len(self._eigvals_ij): raise RuntimeError("Dimension of frequencies is wrong.") self._eigvals_ii = eigvals[: len(self._eigvals_ii)] self._eigvals_ij = eigvals[len(self._eigvals_ii) :] @property def qpoints(self): """Return commensurate q-points where phonons are computed..""" N = len(self._comm_points) return self._comm_points[self._ii + self._ij] / float(N) @property def force_constants(self): """Return force constants.""" return self._force_constants def run_d2f(self): """Calculate force constants from phonon eigen-solutions.""" qpoints, eigvals, eigvecs = self._collect_eigensolutions() d2f = DynmatToForceConstants(self._dynmat.primitive, self._dynmat.supercell) d2f.commensurate_points = qpoints d2f.create_dynamical_matrices(eigvals, eigvecs) d2f.run() self._force_constants = d2f.force_constants def run_correlation_matrix(self, T): """Calculate displacement-displacement correlation matrix.""" qpoints, eigvals, eigvecs = self._collect_eigensolutions() d2f = DynmatToForceConstants(self._dynmat.primitive, self._dynmat.supercell) masses = self._dynmat.supercell.masses d2f.commensurate_points = qpoints freqs = np.sqrt(np.abs(eigvals)) * self._factor conditions = freqs > self._cutoff_frequency a = self._get_sigma(eigvals, T) a2 = a ** 2 _a = np.where(conditions, a, 1) a2_inv = np.where(conditions, 1 / _a ** 2, 0) d2f.create_dynamical_matrices(a2_inv, eigvecs) d2f.run() self._uu_inv = np.array(d2f.force_constants, dtype="double", order="C") d2f.create_dynamical_matrices(a2, eigvecs) d2f.run() matrix = d2f.force_constants for i, m_i in enumerate(masses): for j, m_j in enumerate(masses): matrix[i, j] /= m_i * m_j self._uu = np.array(matrix, dtype="double", order="C") def _collect_eigensolutions(self): N = len(self._comm_points) qpoints = self._comm_points[self._ii] / float(N) eigvals = self._eigvals_ii eigvecs = [] # Transform eigenvectors of D-type to those of C-type for q, eigvec in zip(qpoints, self._eigvecs_ii): Vd = np.repeat(np.exp(-2j * np.pi * np.dot(self._ppos, q)), 3) eigvecs.append((Vd * eigvec.T).T) if self._ij: eigvals = np.vstack((eigvals, self._eigvals_ij, self._eigvals_ij)) eigvecs = np.vstack((eigvecs, self._eigvecs_ij, self._eigvecs_ij)) eigvecs[-len(self._ij) :] = eigvecs[-len(self._ij) :].conj() qpoints = self._comm_points[self._ii + self._ij * 2] / float(N) qpoints[-len(self._ij) :] = -qpoints[-len(self._ij) :] return qpoints, eigvals, eigvecs def _prepare(self): N = len(self._comm_points) for q in self._comm_points[self._ii] / float(N): self._dynmat.run(q) dm = self._C_to_D(self._dynmat.dynamical_matrix, q) self._phase_ii.append( np.cos(2 * np.pi * np.dot(self._lpos, q)).reshape(-1, 1) ) eigvals, eigvecs = np.linalg.eigh(dm) self._eigvals_ii.append(eigvals) self._eigvecs_ii.append(eigvecs) if self._ij: for q in self._comm_points[self._ij] / float(N): self._dynmat.run(q) dm = self._dynmat.dynamical_matrix eigvals, eigvecs = np.linalg.eigh(dm) self._eigvals_ij.append(eigvals.real) self._eigvecs_ij.append(eigvecs) self._phase_ij.append( np.exp(2j * np.pi * np.dot(self._spos, q)).reshape(-1, 1) ) def _C_to_D(self, dm, q): """Transform C-type dynamical matrix to D-type. Taking real part is valid only when q is at Gamma or on BZ boundary, i.e., q=G-q and q in BZ are assumed. D(q) = (D(q) + D(G-q)) / 2 -> real matrix. """ V = np.repeat(np.exp(2j * np.pi * np.dot(self._ppos, q)), 3) dm = ((V * (V.conj() * dm).T).T).real # C-type to D-type return dm def _setup_sampling_qpoints(self, slat, plat): smat = np.rint(np.dot(slat, np.linalg.inv(plat)).T).astype(int) self._comm_points = get_commensurate_points_in_integers(smat) self._ii, self._ij = categorize_commensurate_points(self._comm_points) def _solve_ii(self, T, number_of_snapshots, randn=None): """Solve ii terms. randn parameter is used for the test. """ natom = len(self._dynmat.supercell) u = np.zeros((number_of_snapshots, natom, 3), dtype="double") shape = (len(self._eigvals_ii), number_of_snapshots, len(self._eigvals_ii[0])) if randn is None: _randn = np.random.normal(size=shape) else: _randn = randn sigmas = self._get_sigma(self._eigvals_ii, T) for norm_dist, sigma, eigvecs, phase in zip( _randn, sigmas, self._eigvecs_ii, self._phase_ii ): u_red = np.dot(norm_dist * sigma, eigvecs.T).reshape( number_of_snapshots, -1, 3 )[:, self._s2pp, :] # u_red.shape = (snapshots, satoms, 3) # phase.shape = (satoms,) u += u_red * phase return u def _solve_ij(self, T, number_of_snapshots, randn=None): """Solve ij terms. randn parameter is used for the test. """ natom = len(self._dynmat.supercell) u = np.zeros((number_of_snapshots, natom, 3), dtype="double") shape = ( len(self._eigvals_ij), 2, number_of_snapshots, len(self._eigvals_ij[0]), ) if randn is None: _randn = np.random.normal(size=shape) else: _randn = randn sigmas = self._get_sigma(self._eigvals_ij, T) for norm_dist, sigma, eigvecs, phase in zip( _randn, sigmas, self._eigvecs_ij, self._phase_ij ): u_red = np.dot(norm_dist * sigma, eigvecs.T).reshape( 2, number_of_snapshots, -1, 3 )[:, :, self._s2pp, :] # u_red.shape = (2, snapshots, satoms, 3) # phase.shape = (satoms,) u += (u_red[0] * phase).real u -= (u_red[1] * phase).imag return u * np.sqrt(2) def _get_sigma(self, eigvals, T): """Return sigma in sqrt(AMU).Angstrom unit.""" freqs = np.sqrt(np.abs(eigvals)) * self._factor conditions = freqs > self._cutoff_frequency freqs = np.where(conditions, freqs, 1) if self._dist_func == "classical": sigma = np.sqrt(T * self._unit_conversion_classical) / freqs else: n = bose_einstein_dist(freqs, T) sigma = np.sqrt(self._unit_conversion / freqs * (0.5 + n)) sigma = np.where(conditions, sigma, 0) return sigma phonopy-2.13.1/phonopy/phonon/tetrahedron_mesh.py000066400000000000000000000235641420207747400222150ustar00rootroot00000000000000"""Linear tetrahedron method on regular grid.""" # copyright (C) 2013 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.tetrahedron_method import TetrahedronMethod class TetrahedronMesh: """Class to perform linear tetrahedron method on regular grid.""" def __init__( self, cell: PhonopyAtoms, frequencies, # only at ir-grid-points mesh, grid_address, grid_mapping_table, ir_grid_points, grid_order=None, lang="C", ): """Linear tetrahedron method on uniform mesh for phonons. Parameters ---------- cell : PhonopyAtoms Primitive cell used to calculate frequencies frequencies: ndarray Phonon frequences on ir-grid points shape=(num_ir_grid_points, num_band) dtype='double' mesh : ndarray or list of int Mesh numbers for grids shape=(3,) dtype='int_' grid_address : ndarray Addresses of all grid points given by GridPoints class. shape=(prod(mesh), 3) dtype='int_' grid_mapping_table : ndarray Mapping of grid points to irreducible grid points given by GridPoints class. shape=(prod(mesh),) dtype='int_' ir_grid_points : ndarray Irreducible gird points given by GridPoints class. shape=(len(np.unique(grid_mapping_table)),) dtype='int_' grid_order : list of int, optional This controls how grid addresses are stored either C style or Fortran style. lang : str, 'C' or else, optional With 'C', C implementation is used. Otherwise Python implementation runs. """ self._cell = cell self._frequencies = frequencies self._mesh = np.array(mesh, dtype="int_") self._grid_address = grid_address self._grid_mapping_table = grid_mapping_table self._lang = lang if lang == "C": self._grid_order = None else: if grid_order is None: self._grid_order = [1, mesh[0], mesh[0] * mesh[1]] else: self._grid_order = grid_order self._ir_grid_points = ir_grid_points self._gp_ir_index = None self._tm = None self._tetrahedra_frequencies = None self._integration_weights = None self._relative_grid_address = None self._frequency_points = None self._value = None self._grid_point_count = 0 self._prepare() def __iter__(self): """Define iterator over grid points.""" return self def __next__(self): """Peform linear tetrahedron method at a grid point.""" if self._grid_point_count == len(self._ir_grid_points): raise StopIteration else: gp = self._ir_grid_points[self._grid_point_count] self._set_tetrahedra_frequencies(gp) for ib, frequencies in enumerate(self._tetrahedra_frequencies): self._tm.set_tetrahedra_omegas(frequencies) self._tm.run(self._frequency_points, value=self._value) iw = self._tm.get_integration_weight() self._integration_weights[:, ib] = iw self._integration_weights /= np.prod(self._mesh) self._grid_point_count += 1 return self._integration_weights def get_integration_weights(self): """Return integration weights.""" return self._integration_weights def get_frequency_points(self): """Return frequency points.""" return self._frequency_points def set(self, value="I", division_number=201, frequency_points=None): """Prepare environment to peform linear tetrahedron method.""" self._grid_point_count = 0 self._value = value if frequency_points is None: max_frequency = np.amax(self._frequencies) min_frequency = np.amin(self._frequencies) self._frequency_points = np.linspace( min_frequency, max_frequency, division_number, dtype="double" ) else: self._frequency_points = np.array(frequency_points, dtype="double") num_band = self._frequencies.shape[1] num_freqs = len(self._frequency_points) self._integration_weights = np.zeros((num_freqs, num_band), dtype="double") reciprocal_lattice = np.linalg.inv(self._cell.cell) self._tm = TetrahedronMethod(reciprocal_lattice, mesh=self._mesh) self._relative_grid_address = self._tm.get_tetrahedra() def _prepare(self): ir_gp_indices = {} for i, gp in enumerate(self._ir_grid_points): ir_gp_indices[gp] = i self._gp_ir_index = np.zeros_like(self._grid_mapping_table) for i, gp in enumerate(self._grid_mapping_table): self._gp_ir_index[i] = ir_gp_indices[gp] def _set_tetrahedra_frequencies(self, gp): self._tetrahedra_frequencies = get_tetrahedra_frequencies( gp, self._mesh, self._grid_address, self._relative_grid_address, self._gp_ir_index, self._frequencies, grid_order=self._grid_order, lang=self._lang, ) def get_tetrahedra_frequencies( gp, mesh, grid_address, relative_grid_address, gp_ir_index, frequencies, grid_order=None, lang="C", ): """Return frequencies on the relative_grid_addresses. Parameters ---------- gp : float Grid index mesh : ndarray Mesh numbers. shape=(3, ), dtype='int_' grid_address : ndarray Grid address in integers. shape=(prod(mesh), 3), dtype='int_', order='C' relative_grid_addresses : ndarray Relative grid addresses from the centre (i.e., gp) shape=(24, 4, 3), dtype='int_', order='C' gp_ir_index : ndarray Grid index to ir-grid index. The ir-grid index is range(len(ir-grid-points)). shape=(prod(mesh), ), dtype='int_' frequencies : ndarray Phonon frequences on ir-grid points. shape=(ir-grid-points, num_band) dtype='double' grid_order : list of int, optional This controls how grid addresses are stored either C style or Fortran style. This is only valid when lang != 'C'. lang : str, 'C' or else, optional With 'C', C implementation is used. Otherwise Python implementation runs. Returns ------- ndarray Frequencies at tetheredra tertices. shape=(num_bands, 24, 4), dtype='double', order='C' """ if lang == "C": try: import phonopy._phonopy as phonoc # noqa F401 return _get_tetrahedra_frequencies_C( gp, mesh, grid_address, relative_grid_address, gp_ir_index, frequencies ) except ImportError: return _get_tetrahedra_frequencies_Py( gp, mesh, grid_address, relative_grid_address, gp_ir_index, frequencies, grid_order, ) else: return _get_tetrahedra_frequencies_Py( gp, mesh, grid_address, relative_grid_address, gp_ir_index, frequencies, grid_order, ) def _get_tetrahedra_frequencies_C( gp, mesh, grid_address, relative_grid_address, gp_ir_index, frequencies ): import phonopy._phonopy as phonoc t_frequencies = np.zeros((1, frequencies.shape[1], 24, 4), dtype="double") phonoc.tetrahedra_frequencies( t_frequencies, np.array([gp], dtype="int_"), mesh, grid_address, gp_ir_index, relative_grid_address, frequencies, ) return np.array(t_frequencies[0], dtype="double", order="C") def _get_tetrahedra_frequencies_Py( gp, mesh, grid_address, relative_grid_address, gp_ir_index, frequencies, grid_order ): t_frequencies = np.zeros((frequencies.shape[1], 24, 4), dtype="double") for i, t in enumerate(relative_grid_address): address = t + grid_address[gp] neighbors = np.dot(address % mesh, grid_order) t_frequencies[:, i, :] = frequencies[gp_ir_index[neighbors]].T return t_frequencies phonopy-2.13.1/phonopy/phonon/thermal_displacement.py000066400000000000000000000377431420207747400230520ustar00rootroot00000000000000"""Calculations of thermal displacements.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings from typing import Union import numpy as np from phonopy.interface.cif import write_cif_P1 from phonopy.phonon.mesh import IterMesh, Mesh from phonopy.units import AMU, EV, Angstrom, Hbar, Kb, THzToEv class ThermalMotion: """Base class of thermal displacement calculation classes.""" def __init__(self, iter_mesh: Union[IterMesh, Mesh], freq_min=None, freq_max=None): """Init method.""" self._iter_mesh = iter_mesh if freq_min is None: self._fmin = 0 else: self._fmin = freq_min if freq_max is None: self._fmax = None else: self._fmax = freq_max masses = iter_mesh.dynamical_matrix.primitive.masses self._masses = masses * AMU self._masses3 = np.array([[m] * 3 for m in masses]).ravel() * AMU self._temperatures = None def _get_Q2(self, freq, t): # freq in THz return ( Hbar * EV / Angstrom ** 2 * ((self._get_population(freq, t) + 0.5) / (freq * 1e12 * 2 * np.pi)) ) @property def temperatures(self): """Setter and getter of temperatures.""" return self._temperatures @temperatures.setter def temperatures(self, temperatures): t_array = np.array(temperatures) condition = np.logical_not(t_array < 0) self._temperatures = np.extract(condition, t_array) def get_temperatures(self): """Return temperatures.""" warnings.warn( "ThermalMotion.get_temperatures() is deprecated. " "Use temperatures attribute instead.", DeprecationWarning, ) return self.temperatures def set_temperatures(self, temperatures): """Set temperatures.""" warnings.warn( "ThermalMotion.set_temperatures() is deprecated. " "Use temperatures attribute instead.", DeprecationWarning, ) self.temperatures = temperatures def set_temperature_range(self, t_min=None, t_max=None, t_step=None): """Set temperatures by range.""" if t_min is None: _t_min = 10 elif t_min < 0: _t_min = 0 else: _t_min = t_min if t_max is None: _t_max = 1000 elif t_max > _t_min: _t_max = t_max else: _t_max = _t_min if t_step is None: _t_step = 10 elif t_step > 0: _t_step = t_step else: _t_step = 10 self._temperatures = np.arange( _t_min, _t_max + _t_step / 2.0, _t_step, dtype="double" ) def _get_population(self, freq, t): # freq in THz """Return phonon population number. Three types of combinations of array inputs are possible. - single freq and single t - single freq and len(t) > 1 - len(freq) > 1 and single t """ condition = t > 1.0 if type(condition) == bool or type(condition) == np.bool_: if condition: return 1.0 / (np.exp(freq * THzToEv / (Kb * t)) - 1) else: return 0.0 else: vals = np.zeros(len(t), dtype="double") vals[condition] = 1.0 / (np.exp(freq * THzToEv / (Kb * t[condition])) - 1) return vals class ThermalDisplacements(ThermalMotion): """Class to calculate thermal displacements (mean square displacements).""" def __init__( self, iter_mesh: Union[IterMesh, Mesh], projection_direction=None, freq_min=None, freq_max=None, ): """Init method. Parameters ---------- iter_mesh: Mesh or IterMesh instance. Grid points must not be reduced by symmetry, i.e., IterMesh instance has to be create ``is_mesh_symmetry=False``. projection_direction: Eigenvector projection direction in Cartesian coordinates. If None, eigenvector is not projected. freq_min: Minimum phonon frequency to determine wheather include or not. freq_max: Maximum phonon frequency to determine wheather include or not. """ super().__init__(iter_mesh, freq_min=freq_min, freq_max=freq_max) if projection_direction is None: self._projection_direction = None else: self._projection_direction = projection_direction / np.linalg.norm( projection_direction ) self._displacements = None @property def thermal_displacements(self): """Return thermal displacements.""" return self._displacements def get_thermal_displacements(self): """Return thermal displacements and temperatures.""" warnings.warn( "ThermalDisplacements.get_thermal_displacements() is deprecated. " "Use thermal_displacements and temperatures attributes instead.", DeprecationWarning, ) return (self._temperatures, self._displacements) def run(self): """Calculate thermal displacements.""" if self._projection_direction is not None: masses = self._masses else: masses = self._masses3 temps = self._temperatures disps = np.zeros((len(temps), len(masses)), dtype=float) for count, (fs, vecs) in enumerate(self._iter_mesh): if self._projection_direction is not None: p_vecs = np.dot( vecs.T.reshape(-1, 3), self._projection_direction ).reshape(-1, len(masses)) vecs2 = np.abs(p_vecs) ** 2 / masses else: vecs2 = (abs(vecs) ** 2).T / masses valid_indices = fs > self._fmin if self._fmax is not None: valid_indices *= fs < self._fmax if len(temps) == 1: Q2 = self._get_Q2(fs[valid_indices], temps[0]) disps[0] += np.dot(Q2, vecs2[valid_indices]) else: for f, v2 in zip(fs[valid_indices], vecs2[valid_indices]): disps += np.outer(self._get_Q2(f, temps), v2) assert np.prod(self._iter_mesh.mesh_numbers) == count + 1 self._displacements = disps / (count + 1) def write_yaml(self, filename="thermal_displacements.yaml"): """Write results to file in yaml.""" natom = len(self._masses) lines = [] lines.append("# Thermal displacements") lines.append("natom: %5d" % (natom)) lines.append("freq_min: %f" % self._fmin) lines.append("thermal_displacements:") for t, u in zip(self._temperatures, self._displacements): lines.append("- temperature: %15.7f" % t) lines.append(" displacements:") for i, elems in enumerate(np.reshape(u, (natom, -1))): text = " - [ %10.7f" % elems[0] for j in range(len(elems) - 1): text += ", %10.7f" % elems[j + 1] text += " ] # atom %d" % (i + 1) lines.append(text) with open(filename, "w") as w: w.write("\n".join(lines)) def plot(self, pyplot, is_legend=False): """Return pyplot of thermal displacements calculation result.""" xyz = ["x", "y", "z"] for i, u in enumerate(self._displacements.transpose()): pyplot.plot( self._temperatures, u, label=("%d-%s" % (i // 3 + 1, xyz[i % 3])) ) if is_legend: pyplot.legend(loc="upper left") def _project_eigenvectors(self): """Project eigenvectors to specific direction. Eigenvectors are projected along Cartesian direction. """ self._p_eigenvectors = [] for vecs_q in self._eigenvectors: p_vecs_q = [] for vecs in vecs_q.T: p_vecs_q.append(np.dot(vecs.reshape(-1, 3), self._projection_direction)) self._p_eigenvectors.append(np.transpose(p_vecs_q)) self._p_eigenvectors = np.array(self._p_eigenvectors) class ThermalDisplacementMatrices(ThermalMotion): """Class to calculate thermal displacement (mean square displacement) matrices.""" def __init__( self, iter_mesh: Union[IterMesh, Mesh], freq_min=None, freq_max=None, lattice=None, ): """Init method. Parameters ---------- iter_mesh: Mesh or IterMesh instance. Grid points must not be reduced by symmetry, i.e., IterMesh instance has to be create ``is_mesh_symmetry=False``. freq_min: float Minimum phonon frequency to determine wheather include or not. freq_max: float Maximum phonon frequency to determine wheather include or not. lattice: array_like Lattice parameters (column vectors) in real space dtype='double', shape=(3, 3) """ super().__init__(iter_mesh, freq_min=freq_min, freq_max=freq_max) self._disp_matrices = None self._disp_matrices_cif = None if lattice is not None: A = lattice N = np.diag([np.linalg.norm(x) for x in np.linalg.inv(A)]) self._ANinv = np.linalg.inv(np.dot(A, N)) else: self._ANinv = None @property def thermal_displacement_matrices(self): """Return thermal displacement matrices.""" return self._disp_matrices @property def thermal_displacement_matrices_cif(self): """Return thermal displacement matrices in cif definition.""" return self._disp_matrices_cif def get_thermal_displacement_matrices(self): """Return thermal displacement matrices.""" warnings.warn( "ThermalDisplacementMatrices.get_thermal_displacement_matrices() is " "deprecated. Use thermal_displacement_matrices and temperatures " "attributes instead.", DeprecationWarning, ) return (self._temperatures, self._disp_matrices) def run(self, np_overflow=None): """Calculate thermal displacement matrices. Parameters ---------- np_overflow: str or None Switch of error handling of numpy. 'raise' to see which phonon it is. """ np.seterr(over=np_overflow) self._get_disp_matrices() np.seterr(over=None) if self._ANinv is not None: self._disp_matrices_cif = np.zeros( self._disp_matrices.shape, dtype="double" ) for i, matrices in enumerate(self._disp_matrices): for j, mat in enumerate(matrices): mat_cif = np.dot(np.dot(self._ANinv, mat), self._ANinv.T) self._disp_matrices_cif[i, j] = mat_cif self._get_disp_matrices() def _get_disp_matrices(self): dtype_complex = "c%d" % (np.dtype("double").itemsize * 2) disps = np.zeros( (len(self._temperatures), len(self._masses), 3, 3), dtype=dtype_complex ) for count, (freqs, eigvecs) in enumerate(self._iter_mesh): valid_indices = freqs > self._fmin if self._fmax is not None: valid_indices *= freqs < self._fmax for i_band, (f, vec) in enumerate( zip(freqs[valid_indices], (eigvecs.T)[valid_indices]) ): c = np.zeros((len(self._masses), 3, 3), dtype=dtype_complex, order="C") for i, (v, m) in enumerate(zip(vec.reshape(-1, 3), self._masses)): c[i] = np.outer(v, v.conj()) / m # for i, t in enumerate(self._temperatures): # try: # disps[i] += self._get_Q2(f, t) * np.array(c) # except FloatingPointError as e: # # Probably, overflow in exp(freq / (kB * T)) # print("%s: T=%.1f freq=%.2f (band #%d)" % # (e, t, f, i_band)) try: Q2 = self._get_Q2(f, self._temperatures) disps += Q2[:, None, None, None] * c[None, :, :, :] except FloatingPointError as e: # Probably, overflow in exp(freq / (kB * T)) print("%s: freq=%.2f (band #%d)" % (e, f, i_band)) assert np.prod(self._iter_mesh.mesh_numbers) == count + 1 assert (abs(disps.imag) < 1e-10).all() self._disp_matrices = disps.real / (count + 1) def write_cif(self, cell, temperature_index, filename="tdispmat.cif"): """Write results to file in P1 symmetry CIF format.""" write_cif_P1( cell, U_cif=self._disp_matrices_cif[temperature_index], filename=filename, ) def write_yaml(self, filename="thermal_displacement_matrices.yaml"): """Write results to file in yaml.""" natom = len(self._masses) lines = [] lines.append("# Thermal displacement_matrices") lines.append("natom: %5d" % (natom)) lines.append("freq_min: %f" % self._fmin) lines.append("thermal_displacement_matrices:") for i, t in enumerate(self._temperatures): matrices = self._disp_matrices[i] lines.append("- temperature: %15.7f" % t) lines.append(" displacement_matrices:") for j, mat in enumerate(matrices): # For checking imaginary part that should be zero # lines.append(" - # atom %d" % (i + 1)) # for v in mat: # lines.append( # " [ %8.5f, %8.5f, %8.5f, %8.5f, %8.5f, %8.5f ]" # % (tuple(v.real) + tuple(v.imag))) m = mat lines.append( (" - [ " + "%8.5f, " * 5 + "%8.5f ] # atom %d") % (m[0, 0], m[1, 1], m[2, 2], m[1, 2], m[0, 2], m[0, 1], j + 1) ) if self._ANinv is not None: matrices_cif = self._disp_matrices_cif[i] lines.append(" displacement_matrices_cif:") for j, mat_cif in enumerate(matrices_cif): m = mat_cif lines.append( (" - [ " + "%8.5f, " * 5 + "%8.5f ] # atom %d") % (m[0, 0], m[1, 1], m[2, 2], m[1, 2], m[0, 2], m[0, 1], j + 1) ) with open(filename, "w") as w: w.write("\n".join(lines)) phonopy-2.13.1/phonopy/phonon/thermal_properties.py000066400000000000000000000464361420207747400225750ustar00rootroot00000000000000"""Phonon thermal properties at constant volume.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings import numpy as np from phonopy.units import EvTokJmol, Kb, THzToEv def mode_cv(temp, freqs): # freqs (eV) """Return mode heat capacity. Parameters ---------- temp : float Temperature in K. freqs : float or ndarray Phonon frequency in eV. Returns ------- float or ndarray Mode heat capacity in eV/K. """ x = freqs / Kb / temp expVal = np.exp(x) return Kb * x ** 2 * expVal / (expVal - 1.0) ** 2 def mode_F(temp, freqs): """Return mode Helmholtz free energy. Parameters ---------- temp : float Temperature in K. freqs : float or ndarray Phonon frequency in eV. Returns ------- float or ndarray Mode Helmholtz free energy in eV. """ return Kb * temp * np.log(1.0 - np.exp((-freqs) / (Kb * temp))) + freqs / 2 def mode_S(temp, freqs): """Return mode entropy. Parameters ---------- temp : float Temperature in K. freqs : float or ndarray Phonon frequency in eV. Returns ------- float or ndarray Mode entropy in eV/K. """ val = freqs / (2 * Kb * temp) return 1 / (2 * temp) * freqs * np.cosh(val) / np.sinh(val) - Kb * np.log( 2 * np.sinh(val) ) def mode_ZPE(temp, freqs): """Return half of phonon frequency as mode zero point energy. Parameters ---------- temp : Dummy parameter. This is not used. freqs : float or ndarray Phonon frequency in eV. Returns ------- float or ndarray Half of phonon frequency as mode zero point energy in eV. """ return freqs / 2 def mode_zero(temp, freqs): """Return zero. Parameters ---------- temp : Dummy parameter. This is not used. freqs : float or ndarray Dummy parameter. This is not used. Returns ------- float or ndarray 0 or an array of zero. """ return np.zeros_like(freqs) class ThermalPropertiesBase: """Base class of thermal property calculation.""" def __init__( self, mesh, cutoff_frequency=None, pretend_real=False, band_indices=None, is_projection=False, ): """Init method. Note ---- Physical unit of Phonon frequency is eV throughout this class, for which phonon frequencies and cutoff frequency are stored as class instance variables by being transfomred to have eV unit. Parameters ---------- See Phonopy.run_thermal_properties(). """ self._is_projection = is_projection self._band_indices = None if cutoff_frequency is None or cutoff_frequency < 0: self._cutoff_frequency = 0.0 else: self._cutoff_frequency = cutoff_frequency * THzToEv if band_indices is not None: bi = np.hstack(band_indices).astype("intc") self._band_indices = bi self._frequencies = np.array( mesh.frequencies[:, bi], dtype="double", order="C" ) if mesh.eigenvectors is not None: self._eigenvectors = np.array( mesh.eigenvectors[:, :, bi], dtype="double", order="C" ) else: self._frequencies = mesh.frequencies self._eigenvectors = mesh.eigenvectors if pretend_real: self._frequencies = abs(self._frequencies) self._frequencies = ( np.array(self._frequencies, dtype="double", order="C") * THzToEv ) self._weights = mesh.weights self._num_modes = self._frequencies.shape[1] * self._weights.sum() self._num_integrated_modes = np.sum( self._weights * (self._frequencies > self._cutoff_frequency).sum(axis=1) ) # When self._weights.dtype is 'uint', the number is casted to float. # In future version, self._weights.dtype will be 'int_', so this # treatment will be unnecessary. if isinstance(self._num_modes, float): self._num_modes = int(self._num_modes) if isinstance(self._num_integrated_modes, float): self._num_integrated_modes = int(self._num_integrated_modes) @property def cutoff_frequency(self): """Return cutoff frequency in eV.""" return self._cutoff_frequency def run_free_energy(self, t): """Calculate mode Helmholtz free energy in kJ/mol.""" if t > 0: free_energy = self._calculate_thermal_property(mode_F, t) else: free_energy = self._calculate_thermal_property(mode_ZPE, None) return free_energy / np.sum(self._weights) * EvTokJmol def run_heat_capacity(self, t): """Calculate mode heat capacity in kJ/K/mol.""" if t > 0: cv = self._calculate_thermal_property(mode_cv, t) else: cv = self._calculate_thermal_property(mode_zero, None) return cv / np.sum(self._weights) * EvTokJmol def run_entropy(self, t): """Calculate mode entropy in kJ/K/mol.""" if t > 0: entropy = self._calculate_thermal_property(mode_S, t) else: entropy = self._calculate_thermal_property(mode_zero, None) return entropy / np.sum(self._weights) * EvTokJmol def _calculate_thermal_property(self, func, t): if not self._is_projection: t_property = 0.0 for freqs, w in zip(self._frequencies, self._weights): cond = freqs > self._cutoff_frequency t_property += np.sum(func(t, freqs[cond])) * w return t_property else: t_property = np.zeros(len(self._frequencies[0]), dtype="double") for freqs, eigvecs2, w in zip( self._frequencies, np.abs(self._eigenvectors) ** 2, self._weights ): cond = freqs > self._cutoff_frequency t_property += np.dot(eigvecs2[:, cond], func(t, freqs[cond])) * w return t_property class ThermalProperties(ThermalPropertiesBase): """Phonon thermal property calculation.""" def __init__( self, mesh, cutoff_frequency=None, pretend_real=False, band_indices=None, is_projection=False, ): """Init method. Note ---- Physical unit of Phonon frequency is eV throughout this class, for which phonon frequencies and cutoff frequency are stored as class instance variables by being transfomred to have eV unit. Parameters ---------- See Phonopy.run_thermal_properties(). """ super().__init__( mesh, cutoff_frequency=cutoff_frequency, pretend_real=pretend_real, band_indices=band_indices, is_projection=is_projection, ) self._thermal_properties = None self._temperatures = None self._zero_point_energy = None self._projected_thermal_properties = None zp_energy = 0.0 for freqs, w in zip(self._frequencies, self._weights): positive_fs = np.extract(freqs > 0.0, freqs) zp_energy += np.sum(positive_fs) * w / 2 self._zero_point_energy = zp_energy / np.sum(self._weights) * EvTokJmol @property def temperatures(self): """Setter and getter of temperatures in K.""" return self._temperatures @temperatures.setter def temperatures(self, temperatures): t_array = np.array(temperatures, dtype="double") self._temperatures = np.array( np.extract(np.invert(t_array < 0), t_array), dtype="double" ) def get_temperatures(self): """Return temperatures.""" warnings.warn( "ThermalProperties.get_temperatures is deprecated." "Use temperatures attribute.", DeprecationWarning, ) return self.temperatures def set_temperatures(self, temperatures): """Set temperatures.""" warnings.warn( "ThermalProperties.set_temperatures is deprecated." "Use temperatures attribute.", DeprecationWarning, ) self.temperatures = temperatures @property def thermal_properties(self): """Return thermal properties. Returns ------- tuple : Temperatures in K, Helmholtz free energies in kJmol, Entropies in J/K/mol, Heat capacities. in J/K/mol. """ return self._thermal_properties def get_thermal_properties(self): """Return thermal properties.""" warnings.warn( "ThermalProperties.get_thermal_properties is deprecated." "Use thermal_properties attribute.", DeprecationWarning, ) return self.thermal_properties @property def zero_point_energy(self): """Return zero point energy in kJ/mol.""" return self._zero_point_energy def get_zero_point_energy(self): """Return zero point energy in kJ/mol.""" warnings.warn( "ThermalProperties.get_zero_point_energy is deprecated." "Use zero_point_energy attribute.", DeprecationWarning, ) return self.zero_point_energy @property def number_of_integrated_modes(self): """Return number of phonon modes integrated on mesh sampling grid.""" return self._num_integrated_modes def get_number_of_integrated_modes(self): """Return number of phonon modes integrated on mesh sampling grid.""" warnings.warn( "ThermalProperties.get_number_of_integrated_modes is " "deprecated. Use number_of_integrated_modes attribute.", DeprecationWarning, ) return self.number_of_integrated_modes @property def number_of_modes(self): """Return total number of phonon modes on mesh sampling grid.""" return self._num_modes def get_number_of_modes(self): """Return total number of phonon modes on mesh sampling grid.""" warnings.warn( "ThermalProperties.get_number_of_modes is " "deprecated. Use number_of_modes attribute.", DeprecationWarning, ) return self.number_of_modes def set_temperature_range(self, t_min=None, t_max=None, t_step=None): """Set temperature range where thermal properties are calculated.""" if t_min is None: _t_min = 10 elif t_min < 0: _t_min = 0 else: _t_min = t_min if t_max is None: _t_max = 1000 elif t_max > _t_min: _t_max = t_max else: _t_max = _t_min if t_step is None: _t_step = 10 elif t_step > 0: _t_step = t_step else: _t_step = 10 self._temperatures = np.arange( _t_min, _t_max + _t_step / 2.0, _t_step, dtype="double" ) def plot(self, plt): """Plot thermal properties using matplotlib.""" temps, fe, entropy, cv = self._thermal_properties plt.plot(temps, fe, "r-") plt.plot(temps, entropy, "b-") plt.plot(temps, cv, "g-") plt.legend( ("Free energy [kJ/mol]", "Entropy [J/K/mol]", r"C$_\mathrm{V}$ [J/K/mol]"), loc="best", ) plt.grid(True) plt.xlabel("Temperature [K]") def run(self, t_step=None, t_max=None, t_min=None, lang="C"): """Run thermal property calculation.""" if t_step is not None or t_max is not None or t_min is not None: warnings.warn( "keywords for this method are depreciated. " "Use 'set_temperature_range' or " "'set_temperature_range' method instead.", DeprecationWarning, ) self.set_temperature_range(t_min=t_min, t_max=t_max, t_step=t_step) if lang == "C": self._run_c_thermal_properties() else: self._run_py_thermal_properties() if self._is_projection: fe = [] entropy = [] cv = [] for t in self._temperatures: fe.append(self.run_free_energy(t)) entropy.append(self.run_entropy(t) * 1000) cv.append(self.run_heat_capacity(t) * 1000) self._projected_thermal_properties = ( self._temperatures, np.array(fe, dtype="double"), np.array(entropy, dtype="double"), np.array(cv, dtype="double"), ) def write_yaml(self, filename="thermal_properties.yaml", volume=None): """Write thermal properties in yaml file.""" lines = self._get_tp_yaml_lines(volume=volume) if self._is_projection: lines += self._get_projected_tp_yaml_lines() with open(filename, "w") as w: w.write("\n".join(lines)) def _run_c_thermal_properties(self): import phonopy._phonopy as phonoc props = np.zeros((len(self._temperatures), 3), dtype="double", order="C") phonoc.thermal_properties( props, self._temperatures, self._frequencies, self._weights, self._cutoff_frequency, ) # for f, w in zip(self._frequencies, self._weights): # phonoc.thermal_properties( # props, # self._temperatures, # np.array(f, dtype='double', order='C')[None, :], # np.array([w], dtype='intc'), # cutoff_frequency) props /= np.sum(self._weights) fe = props[:, 0] * EvTokJmol + self._zero_point_energy entropy = props[:, 1] * EvTokJmol * 1000 cv = props[:, 2] * EvTokJmol * 1000 self._thermal_properties = (self._temperatures, fe, entropy, cv) def _run_py_thermal_properties(self): fe = [] entropy = [] cv = [] for t in self._temperatures: props = self._get_py_thermal_properties(t) fe.append(props[0]) entropy.append(props[1] * 1000) cv.append(props[2] * 1000) self._thermal_properties = ( self._temperatures, np.array(fe, dtype="double"), np.array(entropy, dtype="double"), np.array(cv, dtype="double"), ) def _get_tp_yaml_lines(self, volume=None): lines = [] lines.append("# Thermal properties / unit cell (natom)") lines.append("") lines.append("unit:") lines.append(" temperature: K") lines.append(" free_energy: kJ/mol") lines.append(" entropy: J/K/mol") lines.append(" heat_capacity: J/K/mol") lines.append("") lines.append("natom: %-5d" % (self._frequencies[0].shape[0] // 3)) if volume is not None: lines.append("volume: %-20.10f" % volume) lines.append("cutoff_frequency: %.5f" % (self._cutoff_frequency / THzToEv)) lines.append("num_modes: %d" % self._num_modes) lines.append("num_integrated_modes: %d" % self._num_integrated_modes) if self._band_indices is not None: bi = self._band_indices + 1 lines.append( "band_index: [ " + ("%d, " * (len(bi) - 1)) % tuple(bi[:-1]) + ("%d ]" % bi[-1]) ) lines.append("") lines.append("zero_point_energy: %15.7f" % self._zero_point_energy) lines.append("") lines.append("thermal_properties:") temperatures, fe, entropy, cv = self._thermal_properties for i, t in enumerate(temperatures): lines.append("- temperature: %15.7f" % t) lines.append(" free_energy: %15.7f" % fe[i]) lines.append(" entropy: %15.7f" % entropy[i]) # Sometimes 'nan' of C_V is returned at low temperature. if np.isnan(cv[i]): lines.append(" heat_capacity: %15.7f" % 0) else: lines.append(" heat_capacity: %15.7f" % cv[i]) lines.append(" energy: %15.7f" % (fe[i] + entropy[i] * t / 1000)) lines.append("") return lines def _get_projected_tp_yaml_lines(self): lines = [] lines.append("projected_thermal_properties:") temperatures, fe, entropy, cv = self._projected_thermal_properties for i, t in enumerate(temperatures): lines.append("- temperature: %13.7f" % t) line = " free_energy: [ " line += ", ".join(["%13.7f" % x for x in fe[i]]) line += " ] # %13.7f" % np.sum(fe[i]) lines.append(line) line = " entropy: [ " line += ", ".join(["%13.7f" % x for x in entropy[i]]) line += " ] # %13.7f" % np.sum(entropy[i]) lines.append(line) # Sometimes 'nan' of C_V is returned at low temperature. line = " heat_capacity: [ " sum_cv = 0.0 for j, cv_i in enumerate(cv[i]): if np.isnan(cv_i): line += "%13.7f" % 0 else: sum_cv += cv_i line += "%13.7f" % cv_i if j < len(cv[i]) - 1: line += ", " else: line += " ]" line += " # %13.7f" % sum_cv lines.append(line) energy = fe[i] + entropy[i] * t / 1000 line = " energy: [ " line += ", ".join(["%13.7f" % x for x in energy]) line += " ] # %13.7f" % np.sum(energy) lines.append(line) return lines def _get_py_thermal_properties(self, t): return (self.run_free_energy(t), self.run_entropy(t), self.run_heat_capacity(t)) phonopy-2.13.1/phonopy/qha/000077500000000000000000000000001420207747400155465ustar00rootroot00000000000000phonopy-2.13.1/phonopy/qha/__init__.py000066400000000000000000000031211420207747400176540ustar00rootroot00000000000000"""Quasi harmonic approximation.""" # Copyright (C) 2012 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. phonopy-2.13.1/phonopy/qha/core.py000066400000000000000000001175201420207747400170560ustar00rootroot00000000000000"""Core routines for QHA.""" # Copyright (C) 2012 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings import numpy as np from phonopy.qha.eos import fit_to_eos, get_eos from phonopy.units import Avogadro, EVAngstromToGPa, EvTokJmol class BulkModulus: """Bulk modulus class. This class is used to calculate bulk modulus only from temperature independent energy input. """ def __init__(self, volumes, energies, eos="vinet"): """Init method. volumes : array_like Unit cell volumes where energies are obtained. shape=(volumes, ), dtype='double'. energies : array_like Energies obtained at volumes. shape=(volumes, ), dtype='double'. eos : str Identifier of equation of states function. """ self._volumes = volumes if np.array(energies).ndim == 1: self._energies = energies else: self._energies = energies[0] self._eos = get_eos(eos) self._energy = None self._bulk_modulus = None self._b_prime = None try: ( self._energy, self._bulk_modulus, self._b_prime, self._volume, ) = fit_to_eos(volumes, self._energies, self._eos) except TypeError: msg = ['Failed to fit to "%s" equation of states.' % eos] if len(volumes) < 4: msg += ["At least 4 volume points are needed for the fitting."] msg += ["Careful choice of volume points is recommended."] raise RuntimeError("\n".join(msg)) @property def bulk_modulus(self): """Return bulk modulus.""" return self._bulk_modulus def get_bulk_modulus(self): """Return bulk modulus.""" warnings.warn( "BulkModulus.get_bulk_modulus() is deprecated." "Use BulkModulus.bulk_modulus attribute.", DeprecationWarning, ) return self.bulk_modulus @property def equilibrium_volume(self): """Return volume at equilibrium.""" return self._volume def get_equilibrium_volume(self): """Return volume at equilibrium.""" warnings.warn( "BulkModulus.get_equilibrium_volume() is deprecated." "Use BulkModulus.equilibrium_volume attribute.", DeprecationWarning, ) return self.equilibrium_volume @property def b_prime(self): """Return fitted parameter B'.""" return self._b_prime def get_b_prime(self): """Return fitted parameter B'.""" warnings.warn( "BulkModulus.get_b_prime() is deprecated." "Use BulkModulus.b_prime attribute.", DeprecationWarning, ) return self._b_prime @property def energy(self): """Return fitted parameter of energy.""" return self._energy def get_energy(self): """Return fitted parameter of energy.""" warnings.warn( "BulkModulus.get_energy() is deprecated." "Use BulkModulus.energy attribute.", DeprecationWarning, ) return self._energy def get_parameters(self): """Return fitted parameters.""" return (self._energy, self._bulk_modulus, self._b_prime, self._volume) def get_eos(self): """Return EOS function as a python method.""" warnings.warn("BulkModulus.get_eos() is deprecated.", DeprecationWarning) return self._eos def plot(self): """Plot fitted EOS curve.""" import matplotlib.pyplot as plt ep = self.get_parameters() vols = self._volumes volume_points = np.linspace(min(vols), max(vols), 201) fig, ax = plt.subplots() ax.plot(volume_points, self._eos(volume_points, *ep), "r-") ax.plot(vols, self._energies, "bo", markersize=4) return plt class QHA: """Quasi harmonic approximation class.""" def __init__( self, volumes, # angstrom^3 electronic_energies, # eV temperatures, # K cv, # J/K/mol entropy, # J/K/mol fe_phonon, # kJ/mol eos="vinet", t_max=None, energy_plot_factor=None, ): """Init method. Parameters ---------- volumes: array_like Unit cell volumes (V) in angstrom^3. dtype='double' shape=(volumes,) electronic_energies: array_like Electronic energies (U_el) or electronic free energies (F_el) in eV. It is assumed as formar if ndim==1 and latter if ndim==2. dtype='double' shape=(volumes,) or (temperatuers, volumes) temperatures: array_like Temperatures ascending order (T) in K. dtype='double' shape=(temperatures,) cv: array_like Phonon Heat capacity at constant volume in J/K/mol. dtype='double' shape=(temperatuers, volumes) entropy: array_like Phonon entropy at constant volume (S_ph) in J/K/mol. dtype='double' shape=(temperatuers, volumes) fe_phonon: array_like Phonon Helmholtz free energy (F_ph) in kJ/mol. dtype='double' shape=(temperatuers, volumes) eos: str Equation of state used for fitting F vs V. 'vinet', 'murnaghan' or 'birch_murnaghan'. t_max: float Maximum temperature to be calculated. This has to be not greater than the temperature of the third element from the end of 'temperatre' elements. If max_t=None, the temperature of the third element from the end is used. energy_plot_factor: float This value is multiplied to energy like values only in plotting. """ self._volumes = np.array(volumes) self._electronic_energies = np.array(electronic_energies) self._all_temperatures = np.array(temperatures) self._cv = np.array(cv) self._entropy = np.array(entropy) self._fe_phonon = np.array(fe_phonon) / EvTokJmol self._eos = get_eos(eos) self._t_max = t_max self._energy_plot_factor = energy_plot_factor self._temperatures = None self._equiv_volumes = None self._equiv_energies = None self._equiv_bulk_modulus = None self._equiv_parameters = None self._free_energies = None self._num_elems = None self._thermal_expansions = None self._cp_numerical = None self._volume_entropy_parameters = None self._volume_cv_parameters = None self._volume_entropy = None self._volume_cv = None self._cp_polyfit = None self._dsdv = None self._gruneisen_parameters = None self._len = None @property def thermal_expansion(self): """Return volumetric thermal expansion coefficients at temperatures.""" return self._thermal_expansions[: self._len] @property def helmholtz_volume(self): """Return Helmholtz free energies at temperatures and volumes.""" return self._free_energies[: self._len] @property def volume_temperature(self): """Return equilibrium volumes at temperatures.""" return self._equiv_volumes[: self._len] @property def gibbs_temperature(self): """Return Gibbs free energies at temperatures.""" return self._equiv_energies[: self._len] @property def bulk_modulus_temperature(self): """Return bulk modulus vs temperature data.""" return self._equiv_bulk_modulus[: self._len] @property def heat_capacity_P_numerical(self): """Return heat capacities at constant pressure at temperatures. Values are computed by numerical derivative of Gibbs free energy. """ return self._cp_numerical[: self._len] @property def heat_capacity_P_polyfit(self): """Return heat capacities at constant pressure at temperatures. Volumes are computed in another way to heat_capacity_P_numerical for the better numerical behaviour. But this does not work when temperature dependent electronic_energies is supplied. """ if self._electronic_energies.ndim == 1: return self._cp_polyfit[: self._len] else: return None @property def gruneisen_temperature(self): """Return Gruneisen parameters at temperatures.""" return self._gruneisen_parameters[: self._len] def run(self, verbose=False): """Fit parameters to EOS at temperatures. Even if fitting failed, simply omit the volume point. In this case, the failed temperature point doesn't exist in the returned arrays. """ if verbose: print(("#%11s" + "%14s" * 4) % ("T", "E_0", "B_0", "B'_0", "V_0")) # Plus one temperature point is necessary for computing e.g. beta. num_elems = self._get_num_elems(self._all_temperatures) + 1 if num_elems > len(self._all_temperatures): num_elems -= 1 temperatures = [] parameters = [] free_energies = [] for i in range(num_elems): # loop over temperaturs if self._electronic_energies.ndim == 1: el_energy = self._electronic_energies else: el_energy = self._electronic_energies[i] fe = [ph_e + el_e for ph_e, el_e in zip(self._fe_phonon[i], el_energy)] try: ep = fit_to_eos(self._volumes, fe, self._eos) except TypeError: print("Fitting failure at T=%.1f" % self._all_temperatures[i]) if ep is None: # Simply omit volume point where the fitting failed. continue else: [ee, eb, ebp, ev] = ep t = self._all_temperatures[i] temperatures.append(t) parameters.append(ep) free_energies.append(fe) if verbose: print( ("%14.6f" * 5) % (t, ep[0], ep[1] * EVAngstromToGPa, ep[2], ep[3]) ) self._free_energies = np.array(free_energies) self._temperatures = np.array(temperatures) self._equiv_parameters = np.array(parameters) self._equiv_volumes = np.array(self._equiv_parameters[:, 3]) self._equiv_energies = np.array(self._equiv_parameters[:, 0]) self._equiv_bulk_modulus = np.array( self._equiv_parameters[:, 1] * EVAngstromToGPa ) self._num_elems = len(self._temperatures) # For computing following values at temperatures, finite difference # method is used. Therefore number of temperature points are needed # larger than self._num_elems that nearly equals to the temparature # point we expect. self._set_thermal_expansion() self._set_heat_capacity_P_numerical() self._set_heat_capacity_P_polyfit() self._set_gruneisen_parameter() # To be run after thermal expansion. self._len = len(self._thermal_expansions) assert self._len + 1 == self._num_elems def plot(self, thin_number=10, volume_temp_exp=None): """Plot three figures. - Helmholtz free energy at volumes and temperatures. - Equilibrium volumes at temperatures. - Thermal expansion coefficients at temperatures. """ import matplotlib.pyplot as plt plt.rcParams["pdf.fonttype"] = 42 plt.rcParams["font.family"] = "serif" fig, axs = plt.subplots(1, 3, figsize=(7, 3.5)) axs[0].xaxis.set_ticks_position("both") axs[0].yaxis.set_ticks_position("both") axs[0].xaxis.set_tick_params(which="both", direction="in") axs[0].yaxis.set_tick_params(which="both", direction="in") self._plot_helmholtz_volume(axs[0], thin_number=thin_number) axs[1].xaxis.set_ticks_position("both") axs[1].yaxis.set_ticks_position("both") axs[1].xaxis.set_tick_params(which="both", direction="in") axs[1].yaxis.set_tick_params(which="both", direction="in") self._plot_volume_temperature(axs[1], exp_data=volume_temp_exp) axs[2].xaxis.set_ticks_position("both") axs[2].yaxis.set_ticks_position("both") axs[2].xaxis.set_tick_params(which="both", direction="in") axs[2].yaxis.set_tick_params(which="both", direction="in") self._plot_thermal_expansion(axs[2]) plt.tight_layout() return plt def get_helmholtz_volume(self): """Return Helmholtz free energy at volumes and temperatures.""" warnings.warn( "QHA.get_helmholtz_volume() is deprecated." "Use helmholtz_volume attribute.", DeprecationWarning, ) return self.helmholtz_volume def plot_helmholtz_volume( self, thin_number=10, xlabel=r"Volume $(\AA^3)$", ylabel="Free energy" ): """Return pyplot of Helmholtz free energes vs volume at temperatures.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() self._plot_helmholtz_volume( ax, thin_number=thin_number, xlabel=xlabel, ylabel=ylabel ) return plt def plot_pdf_helmholtz_volume( self, thin_number=10, filename="helmholtz-volume.pdf" ): """Plot Helmholtz free energes vs volume at temperatures in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._plot_helmholtz_volume(ax, thin_number=thin_number) plt.savefig(filename) plt.close() def write_helmholtz_volume(self, filename="helmholtz-volume.dat"): """Write Helmholtz free energy vs volume in file.""" w = open(filename, "w") for i, (t, ep, fe) in enumerate( zip(self._temperatures, self._equiv_parameters, self._free_energies) ): if i == self._len: break w.write("# Temperature: %f\n" % t) w.write("# Parameters: %f %f %f %f\n" % tuple(ep)) for j, v in enumerate(self._volumes): w.write("%20.15f %25.15f\n" % (v, fe[j])) w.write("\n\n") w.close() def write_helmholtz_volume_fitted( self, thin_number, filename="helholtz-volume_fitted.dat" ): """Write Helmholtz free energy (fitted) vs volume in file.""" if self._energy_plot_factor is None: _energy_plot_factor = 1 else: _energy_plot_factor = self._energy_plot_factor volume_points = np.linspace(min(self._volumes), max(self._volumes), 201) selected_volumes = [] selected_energies = [] for i, t in enumerate(self._temperatures[: self._len]): if i % thin_number == 0: selected_volumes.append(self._equiv_volumes[i]) selected_energies.append(self._equiv_energies[i]) for i, t in enumerate(self._temperatures[: self._len]): if t >= 298: if i > 0: de = self._equiv_energies[i] - self._equiv_energies[i - 1] dt = t - self._temperatures[i - 1] e0 = ( 298 - self._temperatures[i - 1] ) / dt * de + self._equiv_energies[i - 1] else: e0 = 0 break e0 *= _energy_plot_factor _data_vol_points = [] _data_eos = [] for i, t in enumerate(self._temperatures[: self._len]): if i % thin_number == 0: _data_vol_points.append( np.array(self._free_energies[i]) * _energy_plot_factor - e0 ) _data_eos.append( self._eos(volume_points, *self._equiv_parameters[i]) * _energy_plot_factor - e0 ) data_eos = np.array(_data_eos).T data_vol_points = np.array(_data_vol_points).T data_min = np.array(selected_energies) * _energy_plot_factor - e0 with open(filename, "w") as w: w.write("# Volume points\n") for (j, k) in zip(self._volumes, data_vol_points): w.write("%10.5f " % j) for ll in k: w.write("%10.5f" % ll) w.write("\n") w.write("\n# Fitted data\n") for (m, n) in zip(volume_points, data_eos): w.write("%10.5f " % m) for ll in n: w.write("%10.5f" % ll) w.write("\n") w.write("\n# Minimas\n") for (a, b) in zip(selected_volumes, data_min): w.write("%10.5f %10.5f %s" % (a, b, "\n")) w.write("\n") def get_volume_temperature(self): """Return equilibrium volumes at temperatures.""" warnings.warn( "QHA.get_volume_temperature() is deprecated." "Use volume_temperature attribute.", DeprecationWarning, ) return self.volume_temperature def plot_volume_temperature(self, exp_data=None): """Return pyplot of volume vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() self._plot_volume_temperature(ax, exp_data=exp_data) return plt def plot_pdf_volume_temperature( self, exp_data=None, filename="volume-temperature.pdf" ): """Plot volume vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._plot_volume_temperature(ax, exp_data=exp_data) plt.savefig(filename) plt.close() def write_volume_temperature(self, filename="volume-temperature.dat"): """Write volume vs temperature in file.""" w = open(filename, "w") for i in range(self._len): w.write( "%25.15f %25.15f\n" % (self._temperatures[i], self._equiv_volumes[i]) ) w.close() def get_thermal_expansion(self): """Return thermal expansion coefficients at temperatures.""" warnings.warn( "QHA.get_thermal_expansion() is deprecated." "Use thermal_expansion attribute.", DeprecationWarning, ) return self.thermal_expansion def plot_thermal_expansion(self): """Return pyplot of thermal expansion vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() self._plot_thermal_expansion(ax) return plt def plot_pdf_thermal_expansion(self, filename="thermal_expansion.pdf"): """Plot thermal expansion vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._plot_thermal_expansion(ax) plt.savefig(filename) plt.close() def write_thermal_expansion(self, filename="thermal_expansion.dat"): """Write thermal expansion vs temperature in file.""" w = open(filename, "w") for i in range(self._len): w.write( "%25.15f %25.15f\n" % (self._temperatures[i], self._thermal_expansions[i]) ) w.close() def get_gibbs_temperature(self): """Return Gibbs free energies at temperatures.""" return self.gibbs_temperature def plot_gibbs_temperature( self, xlabel="Temperature (K)", ylabel="Gibbs free energy" ): """Return pyplot Gibbs free energy vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() self._plot_gibbs_temperature(ax, xlabel=xlabel, ylabel=ylabel) return plt def plot_pdf_gibbs_temperature(self, filename="gibbs-temperature.pdf"): """Plot Gibbs free energy vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._plot_gibbs_temperature(ax) plt.savefig(filename) plt.close() def write_gibbs_temperature(self, filename="gibbs-temperature.dat"): """Write Gibbs free energy vs temperature in file.""" w = open(filename, "w") for i in range(self._len): w.write( "%20.15f %25.15f\n" % (self._temperatures[i], self._equiv_energies[i]) ) w.close() def get_bulk_modulus_temperature(self): """Return bulk moduli at temperatures.""" return self.bulk_modulus_temperature def plot_bulk_modulus_temperature( self, xlabel="Temperature (K)", ylabel="Bulk modulus" ): """Return pyplot of bulk modulus vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() self._plot_bulk_modulus_temperature(ax, xlabel=xlabel, ylabel=ylabel) return plt def plot_pdf_bulk_modulus_temperature( self, filename="bulk_modulus-temperature.pdf" ): """Plot bulk modulus vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._plot_bulk_modulus_temperature(ax) plt.savefig(filename) plt.close() def write_bulk_modulus_temperature(self, filename="bulk_modulus-temperature.dat"): """Write bulk modulus vs temperature in file.""" w = open(filename, "w") for i in range(self._len): w.write( "%20.15f %25.15f\n" % (self._temperatures[i], self._equiv_bulk_modulus[i]) ) w.close() def get_heat_capacity_P_numerical(self): """Return C_P by numerical differenciation at temperatures.""" return self.heat_capacity_P_numerical def plot_heat_capacity_P_numerical(self, Z=1, exp_data=None): """Return pyplot of C_P by numerical difference vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() self._plot_heat_capacity_P_numerical(ax, Z=Z, exp_data=exp_data) return plt def plot_pdf_heat_capacity_P_numerical( self, exp_data=None, filename="Cp-temperature.pdf" ): """Plot C_P by numerical difference vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._plot_heat_capacity_P_numerical(ax, exp_data=exp_data) plt.savefig(filename) plt.close() def write_heat_capacity_P_numerical(self, filename="Cp-temperature.dat"): """Write C_P by numerical difference vs temperature in file.""" w = open(filename, "w") for i in range(self._len): w.write( "%20.15f %20.15f\n" % (self._temperatures[i], self._cp_numerical[i]) ) w.close() def get_heat_capacity_P_polyfit(self): """Return C_P by fitting at temperatures.""" return self.heat_capacity_P_polyfit def plot_heat_capacity_P_polyfit(self, Z=1, exp_data=None): """Return pyplot of C_P by fittings vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() self._plot_heat_capacity_P_polyfit(ax, Z=Z, exp_data=exp_data) return plt def plot_pdf_heat_capacity_P_polyfit( self, exp_data=None, filename="Cp-temperature_polyfit.pdf" ): """Plot C_P by fittings vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._plot_heat_capacity_P_polyfit(ax, exp_data=exp_data) plt.savefig(filename) plt.close() def write_heat_capacity_P_polyfit( self, filename="Cp-temperature_polyfit.dat", filename_ev="entropy-volume.dat", filename_cvv="Cv-volume.dat", filename_dsdvt="dsdv-temperature.dat", ): """Write C_P by fittings vs temperature in file.""" wve = open(filename_ev, "w") wvcv = open(filename_cvv, "w") for i in range(1, self._len): t = self._temperatures[i] wve.write("# temperature %20.15f\n" % t) wve.write( "# %20.15f %20.15f %20.15f %20.15f %20.15f\n" % tuple(self._volume_entropy_parameters[i - 1]) ) wvcv.write("# temperature %20.15f\n" % t) wvcv.write( "# %20.15f %20.15f %20.15f %20.15f %20.15f\n" % tuple(self._volume_cv_parameters[i - 1]) ) for ve, vcv in zip(self._volume_entropy[i - 1], self._volume_cv[i - 1]): wve.write("%20.15f %20.15f\n" % tuple(ve)) wvcv.write("%20.15f %20.15f\n" % tuple(vcv)) wve.write("\n\n") wvcv.write("\n\n") wve.close() wvcv.close() w = open(filename, "w") for i in range(self._len): w.write("%20.15f %20.15f\n" % (self._temperatures[i], self._cp_polyfit[i])) w.close() w = open(filename_dsdvt, "w") # GPa for i in range(self._len): w.write( "%20.15f %20.15f\n" % (self._temperatures[i], self._dsdv[i] * 1e21 / Avogadro) ) w.close() def get_gruneisen_temperature(self): """Return Grueneisen parameters at temperatures.""" return self.gruneisen_temperature def plot_gruneisen_temperature(self): """Return pyplot of Grueneisen parameter vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() self._plot_gruneisen_temperature(ax) return plt def plot_pdf_gruneisen_temperature(self, filename="gruneisen-temperature.pdf"): """Plot Grueneisen parameter vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") self._plot_gruneisen_temperature(ax) plt.savefig(filename) plt.close() def write_gruneisen_temperature(self, filename="gruneisen-temperature.dat"): """Write Grueneisen parameter vs temperature in file.""" w = open(filename, "w") for i in range(self._len): w.write( "%20.15f %25.15f\n" % (self._temperatures[i], self._gruneisen_parameters[i]) ) w.close() def _plot_helmholtz_volume( self, ax, thin_number=10, xlabel=r"Volume $(\AA^3)$", ylabel="Free energy" ): if self._energy_plot_factor is None: _energy_plot_factor = 1 _ylabel = ylabel + " (eV)" else: _energy_plot_factor = self._energy_plot_factor _ylabel = ylabel volume_points = np.linspace(min(self._volumes), max(self._volumes), 201) selected_volumes = [] selected_energies = [] thin_index = 0 for i, t in enumerate(self._temperatures[: self._len]): if i % thin_number == 0: selected_volumes.append(self._equiv_volumes[i]) selected_energies.append(self._equiv_energies[i]) for i, t in enumerate(self._temperatures[: self._len]): if t >= 298: if i > 0: de = self._equiv_energies[i] - self._equiv_energies[i - 1] dt = t - self._temperatures[i - 1] e0 = ( 298 - self._temperatures[i - 1] ) / dt * de + self._equiv_energies[i - 1] else: e0 = 0 break e0 *= _energy_plot_factor for i, t in enumerate(self._temperatures[: self._len]): if i % thin_number == 0: ax.plot( self._volumes, np.array(self._free_energies[i]) * _energy_plot_factor - e0, "bo", markeredgecolor="b", markersize=3, ) ax.plot( volume_points, self._eos(volume_points, *self._equiv_parameters[i]) * _energy_plot_factor - e0, "b-", ) thin_index = i for i, j in enumerate((0, thin_index)): ax.text( self._volumes[-2], (self._free_energies[j, -1] + (1 - i * 2) * 0.1 - 0.05) * _energy_plot_factor - e0, "%dK" % int(self._temperatures[j]), fontsize=8, ) ax.plot( selected_volumes, np.array(selected_energies) * _energy_plot_factor - e0, "ro-", markeredgecolor="r", markersize=3, ) ax.set_xlabel(xlabel) ax.set_ylabel(_ylabel) def _plot_volume_temperature( self, ax, exp_data=None, xlabel="Temperature (K)", ylabel=r"Volume $(\AA^3)$" ): ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) ax.plot(self._temperatures[: self._len], self._equiv_volumes[: self._len], "r-") ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) # exp if exp_data: ax.plot(exp_data[0], exp_data[1], "ro") def _plot_thermal_expansion( self, ax, xlabel="Temperature (K)", ylabel=r"Thermal expansion $(\mathrm{K}^{-1})$", ): from matplotlib.ticker import ScalarFormatter class FixedScaledFormatter(ScalarFormatter): def __init__(self): super().__init__(useMathText=True) def _set_orderOfMagnitude(self, range): self.orderOfMagnitude = -6 ax.yaxis.set_major_formatter(FixedScaledFormatter()) ax.ticklabel_format(style="sci", axis="y", scilimits=(0, 0)) beta = np.array(self._thermal_expansions) ax.plot(self._temperatures[: self._len], beta[: self._len], "r-") ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) def _plot_gibbs_temperature( self, ax, xlabel="Temperature (K)", ylabel="Gibbs free energy (eV)" ): ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) ax.plot( self._temperatures[: self._len], self._equiv_energies[: self._len], "r-" ) ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) def _plot_bulk_modulus_temperature( self, ax, xlabel="Temperature (K)", ylabel="Bulk modulus (GPa)" ): ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) ax.plot( self._temperatures[: self._len], self._equiv_bulk_modulus[: self._len], "r-" ) ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) def _plot_heat_capacity_P_numerical( self, ax, Z=1, exp_data=None, xlabel="Temperature (K)", ylabel=r"$C\mathrm{_P}$ $\mathrm{(J/mol\cdot K)}$", ): ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) ax.plot( self._temperatures[: self._len], np.array(self._cp_numerical[: self._len]) / Z, "r-", ) # exp if exp_data: ax.plot(exp_data[0], exp_data[1], "ro") ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) def _plot_heat_capacity_P_polyfit( self, ax, Z=1, exp_data=None, xlabel="Temperature (K)", ylabel=r"$C\mathrm{_P}$ $\mathrm{(J/mol\cdot K)}$", ): ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) ax.plot( self._temperatures[: self._len], np.array(self._cp_polyfit[: self._len]) / Z, "r-", ) # exp if exp_data: ax.plot(exp_data[0], exp_data[1], "ro") ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) def _plot_gruneisen_temperature( self, ax, xlabel="Temperature (K)", ylabel="Gruneisen parameter" ): ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) ax.plot( self._temperatures[: self._len], self._gruneisen_parameters[: self._len], "r-", ) ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) def _set_thermal_expansion(self): beta = [0.0] for i in range(1, self._num_elems - 1): dt = self._temperatures[i + 1] - self._temperatures[i - 1] dv = self._equiv_volumes[i + 1] - self._equiv_volumes[i - 1] beta.append(dv / dt / self._equiv_volumes[i]) self._thermal_expansions = beta def _set_heat_capacity_P_numerical(self): cp = [] g = np.array(self._equiv_energies) * EvTokJmol * 1000 cp.append(0.0) for i in range(1, self._num_elems - 1): t = self._temperatures[i] parameters = np.polyfit( self._temperatures[i - 1 : i + 2], g[i - 1 : i + 2], 2 ) cp.append(-(2 * parameters[0]) * t) self._cp_numerical = cp def _set_heat_capacity_P_polyfit(self): cp = [0.0] dsdv = [0.0] self._volume_entropy_parameters = [] self._volume_cv_parameters = [] self._volume_entropy = [] self._volume_cv = [] for j in range(1, self._num_elems - 1): t = self._temperatures[j] x = self._equiv_volumes[j] try: parameters = np.polyfit(self._volumes, self._cv[j], 4) except np.lib.polynomial.RankWarning: msg = ["Failed to fit heat capacities to polynomial of degree 4."] if len(self._volumes) < 5: msg += ["At least 5 volume points are needed for the fitting."] raise RuntimeError("\n".join(msg)) cv_p = np.dot(parameters, np.array([x ** 4, x ** 3, x ** 2, x, 1])) self._volume_cv_parameters.append(parameters) try: parameters = np.polyfit(self._volumes, self._entropy[j], 4) except np.lib.polynomial.RankWarning: msg = ["Failed to fit entropies to polynomial of degree 4."] if len(self._volumes) < 5: msg += ["At least 5 volume points are needed for the fitting."] raise RuntimeError("\n".join(msg)) dsdv_t = np.dot( parameters[:4], np.array([4 * x ** 3, 3 * x ** 2, 2 * x, 1]) ) self._volume_entropy_parameters.append(parameters) try: parameters = np.polyfit( self._temperatures[j - 1 : j + 2], self._equiv_volumes[j - 1 : j + 2], 2, ) except np.lib.polynomial.RankWarning: msg = ( "Failed to fit equilibrium volumes vs T to " "polynomial of degree 2." ) raise RuntimeError(msg) dvdt = parameters[0] * 2 * t + parameters[1] cp.append(cv_p + t * dvdt * dsdv_t) dsdv.append(dsdv_t) self._volume_cv.append(np.array([self._volumes, self._cv[j]]).T) self._volume_entropy.append(np.array([self._volumes, self._entropy[j]]).T) self._cp_polyfit = cp self._dsdv = dsdv def _set_gruneisen_parameter(self): gamma = [0] for i in range(1, self._num_elems - 1): v = self._equiv_volumes[i] kt = self._equiv_bulk_modulus[i] beta = self._thermal_expansions[i] try: parameters = np.polyfit(self._volumes, self._cv[i], 4) except np.lib.polynomial.RankWarning: msg = ["Failed to fit heat capacities to polynomial of degree 4."] if len(self._volumes) < 5: msg += ["At least 5 volume points are needed for the fitting."] raise RuntimeError("\n".join(msg)) cv = ( np.dot(parameters, [v ** 4, v ** 3, v ** 2, v, 1]) / v / 1000 / EvTokJmol * EVAngstromToGPa ) if cv < 1e-10: gamma.append(0.0) else: gamma.append(beta * kt / cv) self._gruneisen_parameters = gamma def _get_num_elems(self, temperatures): if self._t_max is None: return len(temperatures) else: i = np.argmin(np.abs(temperatures - self._t_max)) return i + 1 def _set_rcParams(self, plt): plt.rcParams["backend"] = "PDF" plt.rcParams["pdf.fonttype"] = 42 plt.rcParams["font.family"] = "serif" plt.rcParams["axes.labelsize"] = 18 plt.rcParams["figure.subplot.left"] = 0.25 plt.rcParams["figure.subplot.bottom"] = 0.15 plt.rcParams["figure.figsize"] = 4, 6 phonopy-2.13.1/phonopy/qha/electron.py000066400000000000000000000147251420207747400177440ustar00rootroot00000000000000"""Calculation of free energy of one-electronic states.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np from phonopy.units import Kb def get_free_energy_at_T(tmin, tmax, tstep, eigenvalues, weights, n_electrons): """Return free energies at given temperatures.""" free_energies = [] efe = ElectronFreeEnergy(eigenvalues, weights, n_electrons) temperatures = np.arange(tmin, tmax + 1e-8, tstep) for T in temperatures: efe.run(T) free_energies.append(efe.free_energy) return temperatures, free_energies class ElectronFreeEnergy: r"""Class to calculate free energy of one-electronic states. Fixed density-of-states approximation for energy and entropy of electrons. This is supposed to be used for metals, i.e., chemical potential is not in band gap. Entropy ------- .. math:: S_\text{el}(V) = -gk_{\mathrm{B}}\Sigma_i \{ f_i(V) \ln f_i(V) + [1-f_i(V)]\ln [1-f_i(V)] \} .. math:: f_i(V) = \left\{ 1 + \exp\left[\frac{\epsilon_i(V) - \mu(V)}{T}\right] \right\}^{-1} where :math:`g` is 1 for non-spin polarized systems and 2 for spin polarized systems. Energy ------ .. math:: E_\text{el}(V) = g\sum_i f_i(V) \epsilon_i(V) Attributes ---------- entropy: float Entropy in eV (T * S). energy: float Energy in eV. free_energy: float energy - entropy in eV. mu: float Chemical potential in eV. """ def __init__(self, eigenvalues, weights, n_electrons): """Init method. Parameters ---------- eigenvalues: ndarray Eigenvalues in eV. dtype='double' shape=(spin, kpoints, bands) weights: ndarray Geometric k-point weights (number of arms of k-star in BZ). dtype='int_' shape=(irreducible_kpoints,) n_electrons: float Number of electrons in unit cell. efermi: float Initial Fermi energy """ # shape=(kpoints, spin, bands) self._eigenvalues = np.array( eigenvalues.swapaxes(0, 1), dtype="double", order="C" ) self._weights = weights self._n_electrons = n_electrons if self._eigenvalues.shape[1] == 1: self._g = 2 elif self._eigenvalues.shape[1] == 2: self._g = 1 else: raise RuntimeError self._T = None self._f = None self._mu = None self._entropy = None self._energy = None def run(self, T): """Calculate free energies. Parameters ---------- T: float Temperature in K """ if T < 1e-10: self._T = 1e-10 else: self._T = T * Kb self._mu = self._chemical_potential() self._f = self._occupation_number(self._eigenvalues, self._mu) self._entropy = self._get_entropy() self._energy = self._get_energy() @property def free_energy(self): """Return free energies.""" return self._energy - self._entropy @property def energy(self): """Return energies.""" return self._energy @property def entropy(self): """Return entropies.""" return self._entropy @property def mu(self): """Return chemical potential.""" return self._mu def _get_entropy(self): S = 0 for f_k, w in zip(self._f.reshape(len(self._weights), -1), self._weights): _f = np.extract((f_k > 1e-12) * (f_k < 1 - 1e-12), f_k) S -= (_f * np.log(_f) + (1 - _f) * np.log(1 - _f)).sum() * w return S * self._g * self._T / self._weights.sum() def _get_energy(self): occ_eigvals = self._f * self._eigenvalues return ( np.dot( occ_eigvals.reshape(len(self._weights), -1).sum(axis=1), self._weights ) * self._g / self._weights.sum() ) def _chemical_potential(self): emin = np.min(self._eigenvalues) emax = np.max(self._eigenvalues) mu = (emin + emax) / 2 for i in range(1000): n = self._number_of_electrons(mu) if abs(n - self._n_electrons) < 1e-10: break elif n < self._n_electrons: emin = mu else: emax = mu mu = (emin + emax) / 2 return mu def _number_of_electrons(self, mu): eigvals = self._eigenvalues.reshape(len(self._weights), -1) n = ( np.dot(self._occupation_number(eigvals, mu).sum(axis=1), self._weights) * self._g / self._weights.sum() ) return n def _occupation_number(self, e, mu): de = (e - mu) / self._T de = np.where(de < 100, de, 100.0) # To avoid overflow de = np.where(de > -100, de, -100.0) # To avoid underflow return 1.0 / (1 + np.exp(de)) phonopy-2.13.1/phonopy/qha/eos.py000066400000000000000000000107251420207747400167130ustar00rootroot00000000000000"""Equation of states and fitting routine.""" # Copyright (C) 2012 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np def get_eos(eos): """Return equation of states.""" def birch_murnaghan(v, *p): """Return Third-order Birch-Murnaghan EOS. p[0] = E_0 p[1] = B_0 p[2] = B'_0 p[3] = V_0 """ return p[0] + 9.0 / 16 * p[3] * p[1] * ( ((p[3] / v) ** (2.0 / 3) - 1) ** 3 * p[2] + ((p[3] / v) ** (2.0 / 3) - 1) ** 2 * (6 - 4 * (p[3] / v) ** (2.0 / 3)) ) def murnaghan(v, *p): """Return Murnaghan EOS. p[0] = E_0 p[1] = B_0 p[2] = B'_0 p[3] = V_0 """ return ( p[0] + p[1] * v / p[2] * ((p[3] / v) ** p[2] / (p[2] - 1) + 1) - p[1] * p[3] / (p[2] - 1) ) def vinet(v, *p): """Return Vinet EOS. p[0] = E_0 p[1] = B_0 p[2] = B'_0 p[3] = V_0 """ x = (v / p[3]) ** (1.0 / 3) xi = 3.0 / 2 * (p[2] - 1) return p[0] + ( 9 * p[1] * p[3] / (xi ** 2) * (1 + (xi * (1 - x) - 1) * np.exp(xi * (1 - x))) ) if eos == "murnaghan": return murnaghan elif eos == "birch_murnaghan": return birch_murnaghan else: return vinet def fit_to_eos(volumes, fe, eos): """Fit volume-energy data to EOS.""" fit = EOSFit(volumes, fe, eos) fit.fit([fe[len(fe) // 2], 1.0, 4.0, volumes[len(volumes) // 2]]) return fit.parameters class EOSFit: """Class to fit volume-energy data to EOS. Attributes ---------- parameters: ndarray Fitting parameters to EOS corresponding to [energy, B, B', V]. dtype=float shape=(4,) """ def __init__(self, volume, energy, eos): """Init method.""" self._energy = np.array(energy) self._volume = np.array(volume) self._eos = eos self.parameters = None def fit(self, initial_parameters): """Fit.""" import logging import sys import warnings try: import scipy from scipy.optimize import leastsq except ImportError: print("You need to install python-scipy.") sys.exit(1) warnings.filterwarnings("error") def residuals(p, eos, v, e): """Return residuals.""" return eos(v, *p) - e try: result = leastsq( residuals, initial_parameters, args=(self._eos, self._volume, self._energy), full_output=1, ) except RuntimeError: logging.exception("Fitting to EOS failed.") raise except (RuntimeWarning, scipy.optimize.optimize.OptimizeWarning): logging.exception("Difficulty in fitting to EOS.") raise else: self.parameters = result[0] phonopy-2.13.1/phonopy/spectrum/000077500000000000000000000000001420207747400166375ustar00rootroot00000000000000phonopy-2.13.1/phonopy/spectrum/__init__.py000066400000000000000000000031461420207747400207540ustar00rootroot00000000000000"""Routines to calculate power spectrum from MD data.""" # Copyright (C) 2021 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. phonopy-2.13.1/phonopy/spectrum/dynamic_structure_factor.py000066400000000000000000000231641420207747400243210ustar00rootroot00000000000000"""Calculate dynamic structure factor at harmonic level.""" # Copyright (C) 2016 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. from typing import Union import numpy as np from phonopy.phonon.mesh import IterMesh, Mesh from phonopy.phonon.qpoints import QpointsPhonon from phonopy.phonon.thermal_displacement import ThermalDisplacements from phonopy.structure.brillouin_zone import get_qpoints_in_Brillouin_zone from phonopy.units import AMU, Kb, THz, THzToEv class DynamicStructureFactor: r"""Calculate dynamic structure factor at harmonic level. Result is given in m^2/J with setting k'/k * N = 1 when b is given in Angstron. Note ---- In computation, the heaviest part is the calculation of thermal displacements that is used in Deby-Waller factor. The heavy part of the thermal displacement is computed many times for the same values. Therefore It is possible to improve the performance of dynamic structure factor, but it requires to make ThermalDisplacements keep Q2 values in its instance. Atomic form factor ------------------ D. Waasmaier and A. Kirfel, Acta Cryst. A51, 416 (1995) f(Q) = \sum_i a_i \exp((-b_i Q^2) + c Q is in angstron^-1 a1, b1, a2, b2, a3, b3, a4, b4, a5, b5, c Examples: {'Na': [3.148690, 2.594987, 4.073989, 6.046925, 0.767888, 0.070139, 0.995612, 14.1226457, 0.968249, 0.217037, 0.045300], # 1+ 'Cl': [1.061802, 0.144727, 7.139886, 1.171795, 6.524271, 19.467656, 2.355626, 60.320301, 35.829404, 0.000436, -34.916604], # 1- 'Si': [5.275329, 2.631338, 3.191038, 33.730728, 1.511514, 0.081119, 1.356849, 86.288640, 2.519114, 1.170087, 0.145073]} # neutral Neutron scattering length ------------------------- https://www.ncnr.nist.gov/resources/n-lengths/ Exmple: {'Na': 3.63, 'Cl': 9.5770} Attributes ---------- qpoints: ndarray q-points in reduced coordinates measured from nearest G point. dtype='double' shape=(qpoints, 3) dynamic_structure_factors: ndarray Dynamic structure factors. dtype='double' shape=(qpoints, phonon bands) """ def __init__( self, mesh_phonon: Union[Mesh, IterMesh], Qpoints, T, atomic_form_factor_func=None, scattering_lengths=None, freq_min=None, freq_max=None, ): """Init method. Parameters ---------- mesh_phonon: Mesh or IterMesh Mesh phonon instance that is ready to get frequencies and eigenvectors. Qpoints: array_like Q-points in any Brillouin zone. dtype='double' shape=(qpoints, 3) T: float Temperature in K. atomic_form_factor_func: Function object Function that returns atomic form factor (``func`` below): f_params = {'Na': [3.148690, 2.594987, 4.073989, 6.046925, 0.767888, 0.070139, 0.995612, 14.1226457, 0.968249, 0.217037, 0.045300], 'Cl': [1.061802, 0.144727, 7.139886, 1.171795, 6.524271, 19.467656, 2.355626, 60.320301, 35.829404, 0.000436, -34.916604],b| def get_func_AFF(f_params): def func(symbol, Q): return atomic_form_factor_WK1995(Q, f_params[symbol]) return func scattering_lengths: dictionary Coherent scattering lengths averaged over isotopes and spins. Supposed for INS. For example, {'Na': 3.63, 'Cl': 9.5770}. freq_min: float Minimum phonon frequency to determine wheather include or not. freq_max: float Maximum phonon frequency to determine wheather include or not. Only for Debye-Waller factor. """ self._mesh_phonon = mesh_phonon self._dynamical_matrix = mesh_phonon.dynamical_matrix self._primitive = self._dynamical_matrix.primitive self._Qpoints = np.array(Qpoints) # (n_q, 3) array self._func_AFF = atomic_form_factor_func self._b = scattering_lengths self._T = T if freq_min is None: self._fmin = 0 else: self._fmin = freq_min if freq_max is None: self._fmax = None else: self._fmax = freq_max self._rec_lat = np.linalg.inv(self._primitive.cell) self.qpoints = None self._Gpoints = None self._set_qpoints() # self.qpoints needed in self._set_phonon() self.frequencies = None self._eigvecs = None self._set_phonon() self._q_count = 0 self._unit_convertion_factor = 1.0 / (AMU * (2 * np.pi * THz) ** 2) self.dynamic_structure_factors = np.zeros( self.frequencies.shape, dtype="double", order="C" ) def __iter__(self): """Define iterator of calculation over q-points.""" return self def __next__(self): """Calculate at next q-point.""" if self._q_count == len(self._Qpoints): self._q_count = 0 raise StopIteration else: S = self._run_at_Q() self.dynamic_structure_factors[self._q_count] = S self._q_count += 1 return S def run(self): """Calculate at all q-points.""" for S in self: pass def _run_at_Q(self): freqs = self.frequencies[self._q_count] eigvecs = self._eigvecs[self._q_count] Q_cart = np.dot(self._rec_lat, self._Qpoints[self._q_count]) Q_length = np.linalg.norm(Q_cart) if Q_length < 1e-8: DW = np.zeros(len(self._primitive.get_number_of_atoms()), dtype="double") else: _, disps = self._get_thermal_displacements(Q_cart) DW = np.exp(-0.5 * (2 * np.pi * Q_length) ** 2 * disps[0]) S = np.zeros(len(freqs), dtype="double") for i, f in enumerate(freqs): if self._fmin < f: F = self._phonon_structure_factor( Q_cart, self._Gpoints[self._q_count], DW, f, eigvecs[:, i] ) n = 1.0 / (np.exp(f * THzToEv / (Kb * self._T)) - 1) S[i] = abs(F) ** 2 * (n + 1) return S * self._unit_convertion_factor def _set_phonon(self): qpoints_phonon = QpointsPhonon( self.qpoints, self._dynamical_matrix, with_eigenvectors=True ) self.frequencies = qpoints_phonon.frequencies self._eigvecs = qpoints_phonon.eigenvectors def _get_thermal_displacements(self, proj_dir): td = ThermalDisplacements( self._mesh_phonon, projection_direction=proj_dir, freq_min=self._fmin, freq_max=self._fmax, ) td.temperatures = [self._T] td.run() return td.temperatures, td.thermal_displacements def _phonon_structure_factor(self, Q_cart, G, DW, freq, eigvec): symbols = self._primitive.symbols masses = self._primitive.masses pos = self._primitive.scaled_positions phase = np.exp(-2j * np.pi * np.dot(pos, G)) W = eigvec.reshape(-1, 3) val = 0 for i, m in enumerate(masses): if self._func_AFF is not None: f = self._func_AFF(symbols[i], np.linalg.norm(Q_cart)) elif self._b is not None: f = self._b[symbols[i]] else: raise RuntimeError QW = np.dot(Q_cart, W[i]) * 2 * np.pi val += f / np.sqrt(2 * m) * DW[i] * QW * phase[i] val /= np.sqrt(freq) return val def _set_qpoints(self): qpoints = get_qpoints_in_Brillouin_zone(self._rec_lat, self._Qpoints) self.qpoints = np.array([q[0] for q in qpoints], dtype="double", order="C") self._Gpoints = self._Qpoints - self.qpoints def atomic_form_factor_WK1995(Q, f_x): """Return atomic form factor of WK1995.""" a, b = np.array(f_x[:10]).reshape(-1, 2).T return (a * np.exp(-b * Q ** 2)).sum() + f_x[10] phonopy-2.13.1/phonopy/spectrum/velocity.py000066400000000000000000000163711420207747400210570ustar00rootroot00000000000000"""Routines to analyze MD velocity data.""" # Copyright (C) 2016 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import numpy as np from phonopy.harmonic.dynmat_to_fc import get_commensurate_points from phonopy.structure.grid_points import get_qpoints from phonopy.units import AMU, kb_J class Velocity: """Class to calculate atomic velocities from temporal positions.""" def __init__( self, lattice=None, # column vectors, in angstrom positions=None, # fractional coordinates timestep=None, # in femtosecond ): """Init method.""" self._lattice = lattice self._positions = positions self._timestep = timestep self._velocities = None # in m/s [timestep, atom, 3] def run(self, skip_steps=0): """Calculate velocities.""" pos = self._positions diff = pos[(skip_steps + 1) :] - pos[skip_steps:-1] diff = np.where(diff > 0.5, diff - 1, diff) diff = np.where(diff < -0.5, diff + 1, diff) self._velocities = np.dot(diff, self._lattice.T * 1e5) / self._timestep def get_velocities(self): """Return velocities.""" return self._velocities def get_timestep(self): """Return time step.""" return self._timestep class VelocityQpoints: """Class to calculate q-point projected velocity.""" def __init__( self, supercell, primitive, velocities, # in m/s either real or reciprocal symmetry=None, ): """Init method.""" if symmetry is not None: self._point_group_opts = symmetry.get_pointgroup_operations() else: self._point_group_opts = None self._supercell = supercell self._primitive = primitive self._velocities = velocities (self._shortest_vectors, self._multiplicity) = primitive.get_smallest_vectors() self._qpoints = None self._weights = None self._velocities_q = None # [timestep, p_atom, qpoitns, 3] def run(self): """Calculate q-point projected velocities.""" self._velocities_q = self._transform(self._qpoints) def get_velocities(self): """Return q-point projected velocities.""" return self._velocities_q def set_mesh(self, mesh): """Set mesh.""" rec_lat = np.linalg.inv(self._primitive.get_cell()) self._qpoints, self._weights = get_qpoints( mesh, rec_lat, is_gamma_center=True, rotations=self._point_group_opts ) def set_qpoints(self, qpoints): """Set q-points.""" self._weights = np.ones(len(qpoints), dtype="int_") self._qpoints = qpoints def set_commensurate_points(self): """Set commensurate points.""" supercell_matrix = np.rint( np.linalg.inv(self._primitive.primitive_matrix) ).astype("intc") self.set_qpoints(get_commensurate_points(supercell_matrix)) def get_qpoints(self): """Return irreducible q-points and weights.""" return self._qpoints, self._weights def _transform(self, q): """Calculate projection. exp(i q.r(i)) v(i) """ s2p = self._primitive.s2p_map p2s = self._primitive.p2s_map num_p = len(self._primitive) v = self._velocities q_array = np.reshape(q, (-1, 3)) dtype = "c%d" % (np.dtype("double").itemsize * 2) v_q = np.zeros((v.shape[0], num_p, len(q_array), 3), dtype=dtype) for p_i, s_i in enumerate(p2s): for s_j, s2p_j in enumerate(s2p): if s2p_j == s_i: for q_i, pf in enumerate(self._get_phase_factor(p_i, s_j, q_array)): v_q[:, p_i, q_i, :] += pf * v[:, s_j, :] return v_q def _get_phase_factor(self, p_i, s_j, q_array): multi = self._multiplicity[s_j, p_i] pos = self._shortest_vectors[s_j, p_i, :multi] return np.exp(-2j * np.pi * np.dot(q_array, pos.T)).sum(axis=1) / multi class AutoCorrelation: """Class to calculate autocorrelation.""" def __init__(self, velocities, masses=None, temperature=None): # in m/s, AMU, K """Init method.""" self._velocities = velocities self._masses = masses self._temperature = temperature self._vv = None self._n_elements = 0 def run(self, num_frequency_points, verbose=False): """Calculate autocorrelation.""" v = self._velocities max_lag = num_frequency_points * 2 n_elem = len(v) - max_lag if n_elem < 1: return False vv = np.zeros((max_lag,) + v.shape[1:], dtype=v.dtype, order="C") if np.iscomplexobj(vv): v_c = v.conj() # Here is the bottle neck. d = max_lag / 2 for i in range(max_lag): if verbose: if (i + 1) % (max_lag // 100) == 0: sys.stdout.write("\r%d%%" % (((i + 1) * 100) // max_lag)) sys.stdout.flush() if np.iscomplexobj(vv): vv[i - d] = (v[d : (d + n_elem)] * v_c[i : (i + n_elem)]).sum(axis=0) else: vv[i - d] = (v[d : (d + n_elem)] * v[i : (i + n_elem)]).sum(axis=0) if verbose: sys.stdout.write("\r \n") sys.stdout.flush() self._vv = vv if self._masses is not None and self._temperature is not None: for i, m in enumerate(self._masses): self._vv[:, i] *= m * AMU / (kb_J * self._temperature) self._n_elements = n_elem return True def get_autocorrelation(self): """Return autocorrelation.""" return self._vv def get_number_of_elements(self): """Return number of elements of autocorrelation array.""" return self._n_elements phonopy-2.13.1/phonopy/structure/000077500000000000000000000000001420207747400170355ustar00rootroot00000000000000phonopy-2.13.1/phonopy/structure/__init__.py000066400000000000000000000031571420207747400211540ustar00rootroot00000000000000"""Crystal structure routines in direct and reciprocal spaces.""" # Copyright (C) 2021 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. phonopy-2.13.1/phonopy/structure/atoms.py000066400000000000000000001030701420207747400205330ustar00rootroot00000000000000"""PhonopyAtoms class and routines related to atoms.""" # -*- coding: utf-8 -*- # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings from typing import Optional import numpy as np def Atoms(*args, **kwargs): """Atoms class that is same as PhonopyAtoms class. This exists backward compatibility. """ warnings.warn( "phonopy.atoms.Atoms is deprecated. Please use " "PhonopyAtoms instead of Atoms.", DeprecationWarning, ) return PhonopyAtoms(*args, **kwargs) class PhonopyAtoms: """Class to represent crystal structure. Originally this aimed to be compatible ASE Atoms class, but now not. """ def __init__( self, symbols=None, numbers=None, masses=None, magnetic_moments=None, scaled_positions=None, positions=None, cell=None, atoms: Optional["PhonopyAtoms"] = None, magmoms=None, pbc=True, ): # pbc is dummy argument, and never used. """Init method.""" if magmoms is not None: warnings.warn( "PhonopyAtoms.__init__ parameter of magmoms is deprecated. " "Use magnetic_moments instead.", DeprecationWarning, ) if atoms: self._set_parameters( numbers=atoms.numbers, masses=atoms.masses, magnetic_moments=atoms.magnetic_moments, scaled_positions=atoms.scaled_positions, cell=atoms.cell, pbc=True, ) else: self._set_parameters( symbols=symbols, numbers=numbers, masses=masses, magnetic_moments=magnetic_moments, scaled_positions=scaled_positions, positions=positions, cell=cell, pbc=True, ) def _set_parameters( self, symbols=None, numbers=None, masses=None, magnetic_moments=None, scaled_positions=None, positions=None, cell=None, atoms: Optional["PhonopyAtoms"] = None, pbc=True, ): self._cell = None self._scaled_positions = None self._set_cell_and_positions( cell, positions=positions, scaled_positions=scaled_positions ) self._symbols = symbols self._numbers = None if numbers is not None: self._numbers = np.array(numbers, dtype="intc") self._masses = None self._set_masses(masses) # (initial) magnetic moments self._magmoms = None self._set_magnetic_moments(magnetic_moments) # numbers and symbols if self._numbers is not None: # number --> symbol self._numbers_to_symbols() elif self._symbols is not None: # symbol --> number self._symbols_to_numbers() # symbol --> mass if self._symbols and (self._masses is None): self._symbols_to_masses() self._check() def __len__(self): """Return number of atoms.""" return len(self.numbers) @property def cell(self): """Setter and getter of basis vectors. For getter, copy is returned.""" return self._cell.copy() @cell.setter def cell(self, cell): self._set_cell(cell) self._check() def set_cell(self, cell): """Set basis vectors.""" warnings.warn( "PhonopyAtoms.set_cell() is deprecated. Use cell attribute instead.", DeprecationWarning, ) self.cell = cell def get_cell(self): """Return copy of basis vectors.""" warnings.warn( "PhonopyAtoms.get_cell() is deprecated. Use cell attribute instead.", DeprecationWarning, ) return self.cell @property def positions(self): """Setter and getter of positions in Cartesian coordinates.""" return np.dot(self._scaled_positions, self._cell) @positions.setter def positions(self, positions): self._set_positions(positions) self._check() def get_positions(self): """Return positions in Cartesian coordinates.""" warnings.warn( "PhonopyAtoms.get_positions() is deprecated. " "Use positions attribute instead.", DeprecationWarning, ) return self.positions def set_positions(self, positions): """Set positions in Cartesian coordinates.""" warnings.warn( "PhonopyAtoms.set_positions() is deprecated. " "Use positions attribute instead.", DeprecationWarning, ) self.positions = positions @property def scaled_positions(self): """Setter and getter of scaled positions. For getter, copy is returned.""" return self._scaled_positions.copy() @scaled_positions.setter def scaled_positions(self, scaled_positions): self._set_scaled_positions(scaled_positions) self._check() def get_scaled_positions(self): """Return scaled positions.""" warnings.warn( "PhonopyAtoms.get_scaled_positions() is deprecated. " "Use scaled_positions attribute instead.", DeprecationWarning, ) return self.scaled_positions def set_scaled_positions(self, scaled_positions): """Set scaled positions.""" warnings.warn( "PhonopyAtoms.set_scaled_positions() is deprecated. " "Use scaled_positions attribute instead.", DeprecationWarning, ) self.scaled_positions = scaled_positions @property def symbols(self): """Setter and getter of chemical symbols.""" return self._symbols[:] @symbols.setter def symbols(self, symbols): self._symbols = symbols self._check() self._symbols_to_numbers() self._symbols_to_masses() def get_chemical_symbols(self): """Return chemical symbols.""" warnings.warn( "PhonopyAtoms.get_chemical_symbols() is deprecated. " "Use symbols attribute instead.", DeprecationWarning, ) return self.symbols def set_chemical_symbols(self, symbols): """Set chemical symbols.""" warnings.warn( "PhonopyAtoms.set_chemical_symbols() is deprecated. " "Use symbols attribute instead.", DeprecationWarning, ) self.symbols = symbols @property def numbers(self): """Setter and getter of atomic numbers. For getter, copy is returned.""" return self._numbers.copy() @numbers.setter def numbers(self, numbers): self._numbers = numbers self._check() self._numbers_to_symbols() self._symbols_to_masses() def get_atomic_numbers(self): """Return atomic numbers.""" warnings.warn( "PhonopyAtoms.get_atomic_numbers() is deprecated. " "Use numbers attribute instead.", DeprecationWarning, ) return self.numbers def set_atomic_numbers(self, numbers): """Set atomic numbers.""" warnings.warn( "PhonopyAtoms.set_atomic_numbers() is deprecated. " "Use numbers attribute instead.", DeprecationWarning, ) self.numbers = numbers @property def masses(self): """Setter and getter of atomic masses. For getter copy is returned.""" if self._masses is None: return None else: return self._masses.copy() @masses.setter def masses(self, masses): self._set_masses(masses) self._check() def get_masses(self): """Return atomic masses.""" warnings.warn( "PhonopyAtoms.get_masses() is deprecated. Use masses attribute instead.", DeprecationWarning, ) return self.masses def set_masses(self, masses): """Set atomic masses.""" warnings.warn( "PhonopyAtoms.set_masses() is deprecated. Use masses attribute instead.", DeprecationWarning, ) self.masses = masses @property def magnetic_moments(self): """Setter and getter of magnetic moments. For getter, copy is returned.""" if self._magmoms is None: return None else: return self._magmoms.copy() @magnetic_moments.setter def magnetic_moments(self, magmoms): self._set_magnetic_moments(magmoms) self._check() def get_magnetic_moments(self): """Return magnetic moments.""" warnings.warn( "PhonopyAtoms.get_magnetic_moments() is deprecated. " "Use magnetic_moments attribute instead.", DeprecationWarning, ) return self.magnetic_moments def set_magnetic_moments(self, magmoms): """Set magnetic moments.""" warnings.warn( "PhonopyAtoms.set_magnetic_moments() is deprecated. " "Use magnetic_moments attribute instead.", DeprecationWarning, ) self.magnetic_moments = magmoms @property def volume(self): """Return cell volume.""" return np.linalg.det(self._cell) def get_volume(self): """Return cell volume.""" warnings.warn( "PhonopyAtoms.get_volume() is deprecated. " "Use volume attribute instead.", DeprecationWarning, ) return self.volume def get_number_of_atoms(self): """Return number of atoms.""" return len(self) def _set_cell(self, cell): _cell = np.array(cell, dtype="double", order="C") if _cell.shape == (3, 3): self._cell = _cell else: raise TypeError("Array shape of cell is not 3x3.") def _set_positions(self, cart_positions): self._scaled_positions = np.array( np.dot(cart_positions, np.linalg.inv(self._cell)), dtype="double", order="C" ) def _set_scaled_positions(self, scaled_positions): self._scaled_positions = np.array(scaled_positions, dtype="double", order="C") def _set_masses(self, masses): if masses is None: self._masses = None else: self._masses = np.array(masses, dtype="double") def _set_magnetic_moments(self, magmoms): if magmoms is None: self._magmoms = None else: self._magmoms = np.array(magmoms, dtype="double") def _set_cell_and_positions(self, cell, positions=None, scaled_positions=None): self._set_cell(cell) if positions is not None: self._set_positions(positions) elif scaled_positions is not None: self._set_scaled_positions(scaled_positions) def _numbers_to_symbols(self): self._symbols = [atom_data[n][1] for n in self._numbers] def _symbols_to_numbers(self): self._numbers = np.array([symbol_map[s] for s in self._symbols], dtype="intc") def _symbols_to_masses(self): masses = [atom_data[symbol_map[s]][3] for s in self._symbols] if None in masses: self._masses = None else: self._masses = np.array(masses, dtype="double") def _check(self): if self._cell is None: raise RuntimeError("cell is not set.") if self._scaled_positions is None: raise RuntimeError("scaled_positions (positions) is not set.") if self._numbers is None: raise RuntimeError("numbers is not set.") if len(self._numbers) != len(self._scaled_positions): raise RuntimeError("len(numbers) != len(scaled_positions).") if len(self._numbers) != len(self._symbols): raise RuntimeError("len(numbers) != len(symbols).") if self._masses is not None: if len(self._numbers) != len(self._masses): raise RuntimeError("len(numbers) != len(masses).") if self._magmoms is not None: if len(self._numbers) != len(self._magmoms): raise RuntimeError("len(numbers) != len(magmoms).") def copy(self): """Return copy of itself.""" return PhonopyAtoms( cell=self._cell, scaled_positions=self._scaled_positions, masses=self._masses, magnetic_moments=self._magmoms, symbols=self._symbols, ) def totuple(self): """Return (cell, scaled_position, numbers). If magmams is set, (cell, scaled_position, numbers, magmoms) is returned. """ if self._magmoms is None: return (self._cell, self._scaled_positions, self._numbers) else: return (self._cell, self._scaled_positions, self._numbers, self._magmoms) def to_tuple(self): """Return (cell, scaled_position, numbers). If magmams is set, (cell, scaled_position, numbers, magmoms) is returned. """ warnings.warn( "PhonopyAtoms.to_tuple() is deprecated. Use totuple() instead.", DeprecationWarning, ) return self.totuple() def get_yaml_lines(self): """Return list of text lines of crystal structure in yaml.""" lines = ["lattice:"] for v, a in zip(self._cell, ("a", "b", "c")): lines.append("- [ %21.15f, %21.15f, %21.15f ] # %s" % (v[0], v[1], v[2], a)) lines.append("points:") if self._masses is None: masses = [None] * len(self._symbols) else: masses = self._masses if self._magmoms is None: magmoms = [None] * len(self._symbols) else: magmoms = self._magmoms for i, (s, v, m, mag) in enumerate( zip(self._symbols, self._scaled_positions, masses, magmoms) ): lines.append("- symbol: %-2s # %d" % (s, i + 1)) lines.append(" coordinates: [ %18.15f, %18.15f, %18.15f ]" % tuple(v)) if m is not None: lines.append(" mass: %f" % m) if mag is not None: lines.append(" magnetic_moment: %.8f" % mag) return lines def __str__(self): """Return text lines of crystal structure in yaml.""" return "\n".join(self.get_yaml_lines()) # Pure Appl. Chem., Vol. 83, No. 2, pp. 359-396, 2011. is available # but the following list is from 2006. # Pure Appl. Chem., Vol. 78, No. 11, pp. 2051-2066, 2006. # The masses of following elements are obtained from wikipedia: # Ac: 227 # Np: 237 # Pm: 145 # Tc: 98 atom_data = [ [0, "X", "X", None], # 0 [1, "H", "Hydrogen", 1.00794], # 1 [2, "He", "Helium", 4.002602], # 2 [3, "Li", "Lithium", 6.941], # 3 [4, "Be", "Beryllium", 9.012182], # 4 [5, "B", "Boron", 10.811], # 5 [6, "C", "Carbon", 12.0107], # 6 [7, "N", "Nitrogen", 14.0067], # 7 [8, "O", "Oxygen", 15.9994], # 8 [9, "F", "Fluorine", 18.9984032], # 9 [10, "Ne", "Neon", 20.1797], # 10 [11, "Na", "Sodium", 22.98976928], # 11 [12, "Mg", "Magnesium", 24.3050], # 12 [13, "Al", "Aluminium", 26.9815386], # 13 [14, "Si", "Silicon", 28.0855], # 14 [15, "P", "Phosphorus", 30.973762], # 15 [16, "S", "Sulfur", 32.065], # 16 [17, "Cl", "Chlorine", 35.453], # 17 [18, "Ar", "Argon", 39.948], # 18 [19, "K", "Potassium", 39.0983], # 19 [20, "Ca", "Calcium", 40.078], # 20 [21, "Sc", "Scandium", 44.955912], # 21 [22, "Ti", "Titanium", 47.867], # 22 [23, "V", "Vanadium", 50.9415], # 23 [24, "Cr", "Chromium", 51.9961], # 24 [25, "Mn", "Manganese", 54.938045], # 25 [26, "Fe", "Iron", 55.845], # 26 [27, "Co", "Cobalt", 58.933195], # 27 [28, "Ni", "Nickel", 58.6934], # 28 [29, "Cu", "Copper", 63.546], # 29 [30, "Zn", "Zinc", 65.38], # 30 [31, "Ga", "Gallium", 69.723], # 31 [32, "Ge", "Germanium", 72.64], # 32 [33, "As", "Arsenic", 74.92160], # 33 [34, "Se", "Selenium", 78.96], # 34 [35, "Br", "Bromine", 79.904], # 35 [36, "Kr", "Krypton", 83.798], # 36 [37, "Rb", "Rubidium", 85.4678], # 37 [38, "Sr", "Strontium", 87.62], # 38 [39, "Y", "Yttrium", 88.90585], # 39 [40, "Zr", "Zirconium", 91.224], # 40 [41, "Nb", "Niobium", 92.90638], # 41 [42, "Mo", "Molybdenum", 95.96], # 42 [43, "Tc", "Technetium", 98], # 43 (mass is from wikipedia) [44, "Ru", "Ruthenium", 101.07], # 44 [45, "Rh", "Rhodium", 102.90550], # 45 [46, "Pd", "Palladium", 106.42], # 46 [47, "Ag", "Silver", 107.8682], # 47 [48, "Cd", "Cadmium", 112.411], # 48 [49, "In", "Indium", 114.818], # 49 [50, "Sn", "Tin", 118.710], # 50 [51, "Sb", "Antimony", 121.760], # 51 [52, "Te", "Tellurium", 127.60], # 52 [53, "I", "Iodine", 126.90447], # 53 [54, "Xe", "Xenon", 131.293], # 54 [55, "Cs", "Caesium", 132.9054519], # 55 [56, "Ba", "Barium", 137.327], # 56 [57, "La", "Lanthanum", 138.90547], # 57 [58, "Ce", "Cerium", 140.116], # 58 [59, "Pr", "Praseodymium", 140.90765], # 59 [60, "Nd", "Neodymium", 144.242], # 60 [61, "Pm", "Promethium", 145], # 61 (mass is from wikipedia) [62, "Sm", "Samarium", 150.36], # 62 [63, "Eu", "Europium", 151.964], # 63 [64, "Gd", "Gadolinium", 157.25], # 64 [65, "Tb", "Terbium", 158.92535], # 65 [66, "Dy", "Dysprosium", 162.500], # 66 [67, "Ho", "Holmium", 164.93032], # 67 [68, "Er", "Erbium", 167.259], # 68 [69, "Tm", "Thulium", 168.93421], # 69 [70, "Yb", "Ytterbium", 173.054], # 70 [71, "Lu", "Lutetium", 174.9668], # 71 [72, "Hf", "Hafnium", 178.49], # 72 [73, "Ta", "Tantalum", 180.94788], # 73 [74, "W", "Tungsten", 183.84], # 74 [75, "Re", "Rhenium", 186.207], # 75 [76, "Os", "Osmium", 190.23], # 76 [77, "Ir", "Iridium", 192.217], # 77 [78, "Pt", "Platinum", 195.084], # 78 [79, "Au", "Gold", 196.966569], # 79 [80, "Hg", "Mercury", 200.59], # 80 [81, "Tl", "Thallium", 204.3833], # 81 [82, "Pb", "Lead", 207.2], # 82 [83, "Bi", "Bismuth", 208.98040], # 83 [84, "Po", "Polonium", None], # 84 [85, "At", "Astatine", None], # 85 [86, "Rn", "Radon", None], # 86 [87, "Fr", "Francium", None], # 87 [88, "Ra", "Radium", None], # 88 [89, "Ac", "Actinium", 227], # 89 (mass is from wikipedia) [90, "Th", "Thorium", 232.03806], # 90 [91, "Pa", "Protactinium", 231.03588], # 91 [92, "U", "Uranium", 238.02891], # 92 [93, "Np", "Neptunium", 237], # 93 (mass is from wikipedia) [94, "Pu", "Plutonium", None], # 94 [95, "Am", "Americium", None], # 95 [96, "Cm", "Curium", None], # 96 [97, "Bk", "Berkelium", None], # 97 [98, "Cf", "Californium", None], # 98 [99, "Es", "Einsteinium", None], # 99 [100, "Fm", "Fermium", None], # 100 [101, "Md", "Mendelevium", None], # 101 [102, "No", "Nobelium", None], # 102 [103, "Lr", "Lawrencium", None], # 103 [104, "Rf", "Rutherfordium", None], # 104 [105, "Db", "Dubnium", None], # 105 [106, "Sg", "Seaborgium", None], # 106 [107, "Bh", "Bohrium", None], # 107 [108, "Hs", "Hassium", None], # 108 [109, "Mt", "Meitnerium", None], # 109 [110, "Ds", "Darmstadtium", None], # 110 [111, "Rg", "Roentgenium", None], # 111 [112, "Cn", "Copernicium", None], # 112 [113, "Uut", "Ununtrium", None], # 113 [114, "Uuq", "Ununquadium", None], # 114 [115, "Uup", "Ununpentium", None], # 115 [116, "Uuh", "Ununhexium", None], # 116 [117, "Uus", "Ununseptium", None], # 117 [118, "Uuo", "Ununoctium", None], # 118 ] symbol_map = { "H": 1, "He": 2, "Li": 3, "Be": 4, "B": 5, "C": 6, "N": 7, "O": 8, "F": 9, "Ne": 10, "Na": 11, "Mg": 12, "Al": 13, "Si": 14, "P": 15, "S": 16, "Cl": 17, "Ar": 18, "K": 19, "Ca": 20, "Sc": 21, "Ti": 22, "V": 23, "Cr": 24, "Mn": 25, "Fe": 26, "Co": 27, "Ni": 28, "Cu": 29, "Zn": 30, "Ga": 31, "Ge": 32, "As": 33, "Se": 34, "Br": 35, "Kr": 36, "Rb": 37, "Sr": 38, "Y": 39, "Zr": 40, "Nb": 41, "Mo": 42, "Tc": 43, "Ru": 44, "Rh": 45, "Pd": 46, "Ag": 47, "Cd": 48, "In": 49, "Sn": 50, "Sb": 51, "Te": 52, "I": 53, "Xe": 54, "Cs": 55, "Ba": 56, "La": 57, "Ce": 58, "Pr": 59, "Nd": 60, "Pm": 61, "Sm": 62, "Eu": 63, "Gd": 64, "Tb": 65, "Dy": 66, "Ho": 67, "Er": 68, "Tm": 69, "Yb": 70, "Lu": 71, "Hf": 72, "Ta": 73, "W": 74, "Re": 75, "Os": 76, "Ir": 77, "Pt": 78, "Au": 79, "Hg": 80, "Tl": 81, "Pb": 82, "Bi": 83, "Po": 84, "At": 85, "Rn": 86, "Fr": 87, "Ra": 88, "Ac": 89, "Th": 90, "Pa": 91, "U": 92, "Np": 93, "Pu": 94, "Am": 95, "Cm": 96, "Bk": 97, "Cf": 98, "Es": 99, "Fm": 100, "Md": 101, "No": 102, "Lr": 103, "Rf": 104, "Db": 105, "Sg": 106, "Bh": 107, "Hs": 108, "Mt": 109, "Ds": 110, "Rg": 111, "Cn": 112, "Uut": 113, "Uuq": 114, "Uup": 115, "Uuh": 116, "Uus": 117, "Uuo": 118, } # This data are obtained from # J. R. de Laeter, J. K. Böhlke, P. De Bièvre, H. Hidaka, H. S. Peiser, # K. J. R. Rosman and P. D. P. Taylor (2003). # "Atomic weights of the elements. Review 2000 (IUPAC Technical Report)" isotope_data = { "H": [[1, 1.0078250319, 0.999885], [2, 2.0141017779, 0.000115]], "He": [[3, 3.0160293094, 0.00000134], [4, 4.0026032497, 0.99999866]], "Li": [[6, 6.0151223, 0.0759], [7, 7.0160041, 0.9241]], "Be": [[9, 9.0121822, 1.0000]], "B": [[10, 10.0129371, 0.199], [11, 11.0093055, 0.801]], "C": [[12, 12, 0.9893], [13, 13.003354838, 0.0107]], "N": [[14, 14.0030740074, 0.99636], [15, 15.000108973, 0.00364]], "O": [ [16, 15.9949146223, 0.99757], [17, 16.99913150, 0.00038], [18, 17.9991604, 0.00205], ], "F": [[19, 18.99840320, 1.0000]], "Ne": [ [20, 19.992440176, 0.9048], [21, 20.99384674, 0.0027], [22, 21.99138550, 0.0925], ], "Na": [[23, 22.98976966, 1.0000]], "Mg": [ [24, 23.98504187, 0.7899], [25, 24.98583700, 0.1000], [26, 25.98259300, 0.1101], ], "Al": [[27, 26.98153841, 1.0000]], "Si": [ [28, 27.97692649, 0.92223], [29, 28.97649468, 0.04685], [30, 29.97377018, 0.03092], ], "P": [[31, 30.97376149, 1.0000]], "S": [ [32, 31.97207073, 0.9499], [33, 32.97145854, 0.0075], [34, 33.96786687, 0.0425], [36, 35.96708088, 0.0001], ], "Cl": [[35, 34.96885271, 0.7576], [37, 36.96590260, 0.2424]], "Ar": [ [36, 35.96754626, 0.003365], [38, 37.9627322, 0.000632], [40, 39.962383124, 0.996003], ], "K": [ [39, 38.96370, 0.932581], [40, 39.96399867, 0.000117], [41, 40.96182597, 0.067302], ], "Ca": [ [40, 39.9625912, 0.96941], [42, 41.9586183, 0.00647], [43, 42.9587668, 0.00135], [44, 43.9554811, 0.02086], [46, 45.9536927, 0.00004], [48, 47.952533, 0.00187], ], "Sc": [[45, 44.9559102, 1.0000]], "Ti": [ [46, 45.9526295, 0.0825], [47, 46.9517637, 0.0744], [48, 47.9479470, 0.7372], [49, 48.9478707, 0.0541], [50, 49.9447920, 0.0518], ], "V": [[50, 49.9471627, 0.00250], [51, 50.9439635, 0.99750]], "Cr": [ [50, 49.9460495, 0.04345], [52, 51.9405115, 0.83789], [53, 52.9406534, 0.09501], [54, 53.9388846, 0.02365], ], "Mn": [[55, 54.9380493, 1.0000]], "Fe": [ [54, 53.9396147, 0.05845], [56, 55.9349418, 0.91754], [57, 56.9353983, 0.02119], [58, 57.9332801, 0.00282], ], "Co": [[59, 58.9331999, 1.0000]], "Ni": [ [58, 57.9353477, 0.680769], [60, 59.9307903, 0.262231], [61, 60.9310601, 0.011399], [62, 61.9283484, 0.036345], [64, 63.9279692, 0.009256], ], "Cu": [[63, 62.9296007, 0.6915], [65, 64.9277938, 0.3085]], "Zn": [ [64, 63.9291461, 0.48268], [66, 65.9260364, 0.27975], [67, 66.9271305, 0.04102], [68, 67.9248473, 0.19024], [70, 69.925325, 0.00631], ], "Ga": [[69, 68.925581, 0.60108], [71, 70.9247073, 0.39892]], "Ge": [ [70, 69.9242500, 0.2038], [72, 71.9220763, 0.2731], [73, 72.9234595, 0.0776], [74, 73.9211784, 0.3672], [76, 75.921402, 0.0783], ], "As": [[75, 74.9215966, 1.0000]], "Se": [ [74, 73.9224767, 0.0089], [76, 75.9192143, 0.0937], [77, 76.9199148, 0.0763], [78, 77.9173097, 0.2377], [80, 79.9165221, 0.4961], [82, 81.9167003, 0.0873], ], "Br": [[79, 78.9183379, 0.5069], [81, 80.916291, 0.4931]], "Kr": [ [78, 77.920388, 0.00355], [80, 79.916379, 0.02286], [82, 81.9134850, 0.11593], [83, 82.914137, 0.11500], [84, 83.911508, 0.56987], [86, 85.910615, 0.17279], ], "Rb": [[85, 84.9117924, 0.7217], [87, 86.9091858, 0.2783]], "Sr": [ [84, 83.913426, 0.0056], [86, 85.9092647, 0.0986], [87, 86.9088816, 0.0700], [88, 87.9056167, 0.8258], ], "Y": [[89, 88.9058485, 1.0000]], "Zr": [ [90, 89.9047022, 0.5145], [91, 90.9056434, 0.1122], [92, 91.9050386, 0.1715], [94, 93.9063144, 0.1738], [96, 95.908275, 0.0280], ], "Nb": [[93, 92.9063762, 1.0000]], "Mo": [ [92, 91.906810, 0.1477], [94, 93.9050867, 0.0923], [95, 94.9058406, 0.1590], [96, 95.9046780, 0.1668], [97, 96.9060201, 0.0956], [98, 97.905406, 0.2419], [100, 99.907476, 0.0967], ], "Tc": None, "Ru": [ [96, 95.907604, 0.0554], [98, 97.905287, 0.0187], [99, 98.9059385, 0.1276], [100, 99.9042189, 0.1260], [101, 100.9055815, 0.1706], [102, 101.9043488, 0.3155], [104, 103.905430, 0.1862], ], "Rh": [[103, 102.905504, 1.0000]], "Pd": [ [102, 101.905607, 0.0102], [104, 103.904034, 0.1114], [105, 104.905083, 0.2233], [106, 105.903484, 0.2733], [108, 107.903895, 0.2646], [110, 109.905153, 0.1172], ], "Ag": [[107, 106.905093, 0.51839], [109, 108.904756, 0.48161]], "Cd": [ [106, 105.906458, 0.0125], [108, 107.904183, 0.0089], [110, 109.903006, 0.1249], [111, 110.904182, 0.1280], [112, 111.9027577, 0.2413], [113, 112.9044014, 0.1222], [114, 113.9033586, 0.2873], [116, 115.904756, 0.0749], ], "In": [[113, 112.904062, 0.0429], [115, 114.903879, 0.9571]], "Sn": [ [112, 111.904822, 0.0097], [114, 113.902783, 0.0066], [115, 114.903347, 0.0034], [116, 115.901745, 0.1454], [117, 116.902955, 0.0768], [118, 117.901608, 0.2422], [119, 118.903311, 0.0859], [120, 119.9021985, 0.3258], [122, 121.9034411, 0.0463], [124, 123.9052745, 0.0579], ], "Sb": [[121, 120.9038222, 0.5721], [123, 122.9042160, 0.4279]], "Te": [ [120, 119.904026, 0.0009], [122, 121.9030558, 0.0255], [123, 122.9042711, 0.0089], [124, 123.9028188, 0.0474], [125, 124.9044241, 0.0707], [126, 125.9033049, 0.1884], [128, 127.9044615, 0.3174], [130, 129.9062229, 0.3408], ], "I": [[127, 126.904468, 1.0000]], "Xe": [ [124, 123.9058954, 0.000952], [126, 125.904268, 0.000890], [128, 127.9035305, 0.019102], [129, 128.9047799, 0.264006], [130, 129.9035089, 0.040710], [131, 130.9050828, 0.212324], [132, 131.9041546, 0.269086], [134, 133.9053945, 0.104357], [136, 135.907220, 0.088573], ], "Cs": [[133, 132.905447, 1.0000]], "Ba": [ [130, 129.906311, 0.00106], [132, 131.905056, 0.00101], [134, 133.904504, 0.02417], [135, 134.905684, 0.06592], [136, 135.904571, 0.07854], [137, 136.905822, 0.11232], [138, 137.905242, 0.71698], ], "La": [[138, 137.907108, 0.00090], [139, 138.906349, 0.99910]], "Ce": [ [136, 135.907140, 0.00185], [138, 137.905986, 0.00251], [140, 139.905435, 0.88450], [142, 141.909241, 0.11114], ], "Pr": [[141, 140.907648, 1.0000]], "Nd": [ [142, 141.907719, 0.272], [143, 142.909810, 0.122], [144, 143.910083, 0.238], [145, 144.912569, 0.083], [146, 145.913113, 0.172], [148, 147.916889, 0.057], [150, 149.920887, 0.056], ], "Pm": None, "Sm": [ [144, 143.911996, 0.0307], [147, 146.914894, 0.1499], [148, 147.914818, 0.1124], [149, 148.917180, 0.1382], [150, 149.917272, 0.0738], [152, 151.919729, 0.2675], [154, 153.922206, 0.2275], ], "Eu": [[151, 150.919846, 0.4781], [153, 152.921227, 0.5219]], "Gd": [ [152, 151.919789, 0.0020], [154, 153.920862, 0.0218], [155, 154.922619, 0.1480], [156, 155.922120, 0.2047], [157, 156.923957, 0.1565], [158, 157.924101, 0.2484], [160, 159.927051, 0.2186], ], "Tb": [[159, 158.925343, 1.0000]], "Dy": [ [156, 155.924278, 0.00056], [158, 157.924405, 0.00095], [160, 159.925194, 0.02329], [161, 160.926930, 0.18889], [162, 161.926795, 0.25475], [163, 162.928728, 0.24896], [164, 163.929171, 0.28260], ], "Ho": [[165, 164.930319, 1.0000]], "Er": [ [162, 161.928775, 0.00139], [164, 163.929197, 0.01601], [166, 165.930290, 0.33503], [167, 166.932046, 0.22869], [168, 167.932368, 0.26978], [170, 169.935461, 0.14910], ], "Tm": [[169, 168.934211, 1.0000]], "Yb": [ [168, 167.933895, 0.0013], [170, 169.934759, 0.0304], [171, 170.936323, 0.1428], [172, 171.936378, 0.2183], [173, 172.938207, 0.1613], [174, 173.938858, 0.3183], [176, 175.942569, 0.1276], ], "Lu": [[175, 174.9407682, 0.9741], [176, 175.9426827, 0.0259]], "Hf": [ [174, 173.940042, 0.0016], [176, 175.941403, 0.0526], [177, 176.9432204, 0.1860], [178, 177.9436981, 0.2728], [179, 178.9458154, 0.1362], [180, 179.9465488, 0.3508], ], "Ta": [[180, 179.947466, 0.00012], [181, 180.947996, 0.99988]], "W": [ [180, 179.946706, 0.0012], [182, 181.948205, 0.2650], [183, 182.9502242, 0.1431], [184, 183.9509323, 0.3064], [186, 185.95436, 0.2843], ], "Re": [[185, 184.952955, 0.3740], [187, 186.9557505, 0.6260]], "Os": [ [184, 183.952491, 0.0002], [186, 185.953838, 0.0159], [187, 186.9557476, 0.0196], [188, 187.9558357, 0.1324], [189, 188.958145, 0.1615], [190, 189.958445, 0.2626], [192, 191.961479, 0.4078], ], "Ir": [[191, 190.960591, 0.373], [193, 192.962923, 0.627]], "Pt": [ [190, 189.959930, 0.00014], [192, 191.961035, 0.00782], [194, 193.962663, 0.32967], [195, 194.964774, 0.33832], [196, 195.964934, 0.25242], [198, 197.967875, 0.07163], ], "Au": [[197, 196.966551, 1.0000]], "Hg": [ [196, 195.965814, 0.0015], [198, 197.966752, 0.0997], [199, 198.968262, 0.1687], [200, 199.968309, 0.2310], [201, 200.970285, 0.1318], [202, 201.970625, 0.2986], [204, 203.973475, 0.0687], ], "Tl": [[203, 202.972329, 0.2952], [205, 204.974412, 0.7048]], "Pb": [ [204, 203.973028, 0.014], [206, 205.974449, 0.241], [207, 206.975880, 0.221], [208, 207.976636, 0.524], ], "Bi": [[209, 208.980384, 1.0000]], "Po": None, "At": None, "Rn": None, "Fr": None, "Ra": None, "Ac": None, "Th": [[232, 232.0380495, 1.0000]], "Pa": [[231, 231.03588, 1.0000]], "U": [ [234, 234.0409447, 0.000054], [235, 235.0439222, 0.007204], [238, 238.0507835, 0.992742], ], } phonopy-2.13.1/phonopy/structure/brillouin_zone.py000066400000000000000000000107501420207747400224440ustar00rootroot00000000000000"""Use first Brillouin zone (Wigner–Seitz cell) to locate q-points.""" # Copyright (C) 2013 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np from phonopy.structure.cells import get_reduced_bases search_space = np.array( [ [0, 0, 0], [0, 0, 1], [0, 1, -1], [0, 1, 0], [0, 1, 1], [1, -1, -1], [1, -1, 0], [1, -1, 1], [1, 0, -1], [1, 0, 0], [1, 0, 1], [1, 1, -1], [1, 1, 0], [1, 1, 1], [-1, -1, -1], [-1, -1, 0], [-1, -1, 1], [-1, 0, -1], [-1, 0, 0], [-1, 0, 1], [-1, 1, -1], [-1, 1, 0], [-1, 1, 1], [0, -1, -1], [0, -1, 0], [0, -1, 1], [0, 0, -1], ], dtype="intc", ) def get_qpoints_in_Brillouin_zone( reciprocal_lattice, qpoints, only_unique=False, tolerance=0.01 ): """Move qpoints to first Brillouin zone by lattice translation.""" bz = BrillouinZone(reciprocal_lattice) bz.run(qpoints) if only_unique: return np.array( [pts[0] for pts in bz.shortest_qpoints], dtype="double", order="C" ) else: return bz.shortest_qpoints class BrillouinZone: """Move qpoints to first Brillouin zone by lattice translation. Attributes ---------- shortest_qpoints : list Each element of the list contains a set of q-points that are in first Brillouin zone (BZ). When inside BZ, there is only one q-point for each element, but on the surface, multiple q-points that are distinguished by non-zero lattice translation are stored. """ def __init__(self, reciprocal_lattice, tolerance=0.01): """Init method. Parameters ---------- reciprocal_lattice : array_like Reciprocal primitive cell basis vectors given in column vectors. shape=(3,3) dtype=float tolerance : float, optional Default = 0.01 """ self._reciprocal_lattice = np.array(reciprocal_lattice) self._tolerance = min(np.sum(reciprocal_lattice ** 2, axis=0)) * tolerance self._reduced_bases = get_reduced_bases(reciprocal_lattice.T) self._tmat = np.dot( np.linalg.inv(self._reciprocal_lattice), self._reduced_bases.T ) self._tmat_inv = np.linalg.inv(self._tmat) self.shortest_qpoints = None def run(self, qpoints): """Find q-points inside Wigner–Seitz cell.""" reduced_qpoints = np.dot(qpoints, self._tmat_inv.T) reduced_qpoints -= np.rint(reduced_qpoints) self.shortest_qpoints = [] for q in reduced_qpoints: distances = (np.dot(q + search_space, self._reduced_bases) ** 2).sum(axis=1) min_dist = min(distances) shortest_indices = np.where(distances < min_dist + self._tolerance)[0] self.shortest_qpoints.append( np.dot(search_space[shortest_indices] + q, self._tmat.T) ) phonopy-2.13.1/phonopy/structure/cells.py000066400000000000000000001553701420207747400205240ustar00rootroot00000000000000"""Primitive cell and supercell, and related utilities.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings from distutils.version import StrictVersion import numpy as np import spglib from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.snf import SNF3x3 def get_supercell(unitcell, supercell_matrix, is_old_style=True, symprec=1e-5): """Create supercell.""" return Supercell( unitcell, supercell_matrix, is_old_style=is_old_style, symprec=symprec ) def get_primitive( supercell, primitive_frame, symprec=1e-5, store_dense_svecs=False, positions_to_reorder=None, ): """Create primitive cell.""" return Primitive( supercell, primitive_frame, symprec=symprec, store_dense_svecs=store_dense_svecs, positions_to_reorder=positions_to_reorder, ) def print_cell(cell: PhonopyAtoms, mapping=None, stars=None): """Show cell information.""" lines = get_cell_lines(cell, mapping=mapping, stars=stars) print("\n".join(lines)) def get_cell_lines(cell: PhonopyAtoms, mapping=None, stars=None): """Return cell information text lines.""" symbols = cell.symbols masses = cell.masses magmoms = cell.magnetic_moments lattice = cell.cell lines = [] lines.append("Lattice vectors:") lines.append(" a %20.15f %20.15f %20.15f" % tuple(lattice[0])) lines.append(" b %20.15f %20.15f %20.15f" % tuple(lattice[1])) lines.append(" c %20.15f %20.15f %20.15f" % tuple(lattice[2])) lines.append("Atomic positions (fractional):") for i, v in enumerate(cell.scaled_positions): num = " " if stars is not None: if i in stars: num = "*" num += "%d" % (i + 1) line = "%5s %-2s%18.14f%18.14f%18.14f" % (num, symbols[i], v[0], v[1], v[2]) if masses is not None: line += " %7.3f" % masses[i] if magmoms is not None: if magmoms.ndim == 1: line += " %5.3f" % magmoms[i] else: line += " %s" % magmoms[i].ravel() if mapping is None: lines.append(line) else: lines.append(line + " > %d" % (mapping[i] + 1)) return lines def isclose(a, b, rtol=1e-5, atol=1e-8): """Check equivalence of two cells.""" if len(a) != len(b): return False if (a.numbers != b.numbers).any(): return False if not np.allclose(a.cell, b.cell, rtol=rtol, atol=atol): return False diff = a.scaled_positions - b.scaled_positions diff -= np.rint(diff) dist = np.sqrt((np.dot(diff, a.cell) ** 2).sum(axis=1)) if (dist > atol).any(): return False return True def is_primitive_cell(rotations): """Check if single identity operation exists in rotations or not. This is used for checking a cell is a primitive cell or not. """ num_identity = 0 identity = np.eye(3, dtype="intc") for r in rotations: if (r == identity).all(): num_identity += 1 if num_identity > 1: return False else: return True class Supercell(PhonopyAtoms): """Build supercell from supercell matrix and unit cell. Attributes ---------- supercell_matrix : ndarray s2u_map : ndarray u2s_map : ndarray u2u_map : dicst """ def __init__(self, unitcell, supercell_matrix, is_old_style=True, symprec=1e-5): """Init method. Note ---- `is_old_style=True` invokes the following algorithm. In this function, unit cell is considered [1,0,0] [0,1,0] [0,0,1]. Supercell matrix is given by relative ratio, e.g, [-1, 1, 1] [ 1,-1, 1] is for FCC from simple cubic. [ 1, 1,-1]. In this case multiplicities of surrounding simple lattice are [2,2,2]. First, create supercell with surrounding simple lattice. Second, trim the surrounding supercell with the target lattice. `is_old_style=False` calls the Smith normal form. These two algorithm may order atoms in different ways. So for the backward compatibility, `is_old_style=True` is the default option. However the Smith normal form shows far better performance in case of very large supercell multiplicities. Parameters ---------- unitcell: PhonopyAtoms Unit cell supercell_matrix: ndarray or list of list Transformation matrix from unit cell to supercell. The elements have to be integers. shape=(3,3) is_old_stype: bool This swithes the algorithms. See Note. symprec: float, optional Tolerance to find overlapping atoms in supercell cell. The default values is 1e-5. """ self._is_old_style = is_old_style self._s2u_map = None self._u2s_map = None self._u2u_map = None self._supercell_matrix = np.array(supercell_matrix, dtype="intc") self._create_supercell(unitcell, symprec) @property def supercell_matrix(self): """Return supercell_matrix. Returns ------- ndarray Supercell matrix. shape=(3, 3), dtype='intc' """ return self._supercell_matrix def get_supercell_matrix(self): """Return supercell_matrix.""" warnings.warn( "Supercell.get_supercell_matrix() is deprecated." "Use Supercell.supercell_matrix attribute.", DeprecationWarning, ) return self.supercell_matrix @property def s2u_map(self): """Return atomic index mapping table from supercell to unit cell. Each array index and the stored value correspond to the supercell atom and unit cell atom in supercell atomic indices in supercell atom index. Returns ------- ndarray shape=(num_atoms_in_supercell, ), dtype='int_' """ return self._s2u_map def get_supercell_to_unitcell_map(self): """Return atomic index mapping table from supercell to unit cell.""" warnings.warn( "Supercell.get_supercell_to_unitcell_map() is deprecated." "Use Supercell.s2u_map attribute.", DeprecationWarning, ) return self.s2u_map @property def u2s_map(self): """Return atomic index mapping table from unit cell to supercell. Each array index and the stored value correspond to the unit cell atom and supecell atom in supercell atom index. Returns ------- ndarray shape=(num_atoms_in_unitcell, ), dtype='int_' """ return self._u2s_map def get_unitcell_to_supercell_map(self): """Return atomic index mapping table from unit cell to supercell.""" warnings.warn( "Supercell.get_unitcell_to_supercell_map() is deprecated." "Use Supercell.u2s_map attribute.", DeprecationWarning, ) return self.u2s_map @property def u2u_map(self): """Return atomic index mapping table from unit cell to unit cell. Returns ------- dict Each key and value correspond to supercell atom index and unit cell atom index to represent an atom in unit cell. """ return self._u2u_map def get_unitcell_to_unitcell_map(self): """Return atomic index mapping table from unit cell to unit cell.""" warnings.warn( "Supercell.get_unitcell_to_unitcell_map() is deprecated." "Use Supercell.u2s_map attribute.", DeprecationWarning, ) return self.u2u_map def _create_supercell(self, unitcell: PhonopyAtoms, symprec): mat = self._supercell_matrix if self._is_old_style: P = None multi = self._get_surrounding_frame(mat) # trim_fram is to trim overlapping atoms. trim_frame = np.array( [ mat[0] / float(multi[0]), mat[1] / float(multi[1]), mat[2] / float(multi[2]), ] ) else: # In the new style, it is unnecessary to trim atoms, if (np.diag(np.diagonal(mat)) != mat).any(): snf = SNF3x3(mat) snf.run() P = snf.P multi = np.diagonal(snf.D) else: P = None multi = np.diagonal(mat) trim_frame = np.eye(3) sur_cell, u2sur_map = self._get_simple_supercell(unitcell, multi, P) supercell, sur2s_map, mapping_table = _trim_cell( trim_frame, sur_cell, symprec=symprec ) num_satom = len(supercell) num_uatom = len(unitcell) N = num_satom // num_uatom if N != determinant(self._supercell_matrix): print("Supercell creation failed.") print( "Probably some atoms are overwrapped. " "The mapping table is given below." ) print(mapping_table) super().__init__() else: super().__init__( numbers=supercell.numbers, masses=supercell.masses, magnetic_moments=supercell.magnetic_moments, scaled_positions=supercell.scaled_positions, cell=supercell.cell, pbc=True, ) self._u2s_map = np.array(np.arange(num_uatom) * N, dtype="int_") self._u2u_map = {j: i for i, j in enumerate(self._u2s_map)} self._s2u_map = np.array(u2sur_map[sur2s_map] * N, dtype="int_") def _get_simple_supercell(self, unitcell: PhonopyAtoms, multi, P): if self._is_old_style: mat = np.diag(multi) else: mat = self._supercell_matrix # Scaled positions within the frame, i.e., create a supercell that # is made simply to multiply the input cell. positions = unitcell.scaled_positions numbers = unitcell.numbers masses = unitcell.masses magmoms = unitcell.magnetic_moments lattice = unitcell.cell # Index of a axis runs fastest for creating lattice points. # See numpy.meshgrid document for the complicated index order for 3D b, c, a = np.meshgrid(range(multi[1]), range(multi[2]), range(multi[0])) lattice_points = np.c_[a.ravel(), b.ravel(), c.ravel()] if P is not None: # If supercell matrix is not a diagonal matrix, # Smith normal form is applied to find oblique basis vectors for # supercell and primitive cells, where their basis vectos are # parallel each other. By this reason, simple construction of # supercell becomes possible. P_inv = np.rint(np.linalg.inv(P)).astype(int) assert determinant(P_inv) == 1 lattice_points = np.dot(lattice_points, P_inv.T) n = len(positions) n_l = len(lattice_points) # tile: repeat blocks # repeat: repeat each element positions_multi = np.dot( np.tile(lattice_points, (n, 1)) + np.repeat(positions, n_l, axis=0), np.linalg.inv(mat).T, ) numbers_multi = np.repeat(numbers, n_l) atom_map = np.repeat(np.arange(n), n_l) if masses is None: masses_multi = None else: masses_multi = np.repeat(masses, n_l) if magmoms is None: magmoms_multi = None else: magmoms_multi = np.repeat(magmoms, n_l) simple_supercell = PhonopyAtoms( numbers=numbers_multi, masses=masses_multi, magnetic_moments=magmoms_multi, scaled_positions=positions_multi, cell=np.dot(mat, lattice), pbc=True, ) return simple_supercell, atom_map def _get_surrounding_frame(self, supercell_matrix): # Build a frame surrounding supercell lattice # For example, # [2,0,0] # [0,2,0] is the frame for FCC from simple cubic. # [0,0,2] m = np.array(supercell_matrix) axes = np.array( [ [0, 0, 0], m[:, 0], m[:, 1], m[:, 2], m[:, 1] + m[:, 2], m[:, 2] + m[:, 0], m[:, 0] + m[:, 1], m[:, 0] + m[:, 1] + m[:, 2], ] ) frame = [max(axes[:, i]) - min(axes[:, i]) for i in (0, 1, 2)] return frame class Primitive(PhonopyAtoms): """Build primitive cell. Attributes ---------- primitive_matrix : ndarray p2s_map : ndarray s2p_map : ndarray p2p_map : dict atomic_permutations : ndarray store_dense_svecs : bool """ def __init__( self, supercell, primitive_matrix, symprec=1e-5, store_dense_svecs=False, positions_to_reorder=None, ): """Init method. Parameters ---------- supercell : PhonopyAtoms Supercell primitive_matrix : list of list or ndarray Transformation matrix to transform supercell to primitive cell such as: np.dot(primitive_matrix.T, supercell.cell) shape=(3,3) symprec : float, optional, default=1e-5 Tolerance to find overlapping atoms in primitive cell. store_dense_svecs : bool, optional, default=False Shortest vectors are stored in a dense array. See `ShortestPairs`. positions_to_reorder : array_like, optional, default=None If atomic positions in a created primitive cell is known and the order of atoms is expected to be sure, these positions with the specific order is used after position matching between this data and generated positions. """ self._primitive_matrix = np.array(primitive_matrix, dtype="double", order="C") self._symprec = symprec self._store_dense_svecs = store_dense_svecs self._p2s_map = None self._s2p_map = None self._p2p_map = None self._smallest_vectors = None self._multiplicity = None self._atomic_permutations = None self._run(supercell, positions_to_reorder=positions_to_reorder) @property def primitive_matrix(self): """Return primitive_matrix. Returns ------- ndarray Transformation matrix from supercell to primitive cell dtype='double' shape=(3,3) """ return self._primitive_matrix def get_primitive_matrix(self): """Return primitive_matrix.""" warnings.warn( "Primitive.get_primitive_matrix() is deprecated." "Use Primitive.primitive_matrix attribute.", DeprecationWarning, ) return self.primitive_matrix @property def p2s_map(self): """Return mapping table of atoms from primitive cell to supercell. Returns ------- ndarray Mapping table from atoms in primitive cell to those in supercell. Supercell atomic indices are used. shape=(num_atoms_in_primitive_cell,), dtype='intc' """ return self._p2s_map def get_primitive_to_supercell_map(self): """Return mapping table of atoms from primitive cell to supercell.""" warnings.warn( "Primitive.get_primitive_to_supercell_map() is deprecated." "Use Primitive.p2s_map attribute.", DeprecationWarning, ) return self.p2s_map @property def s2p_map(self): """Return mapping table of atoms from supercell to primitive cells. Returns ------- ndarray Mapping table from atoms in supercell cell to those in primitive cell. Supercell atomic indices are used. shape=(num_atoms_in_supercell, ), dtype='intc' """ return self._s2p_map def get_supercell_to_primitive_map(self): """Return mapping table of atoms from supercell to primitive cells.""" warnings.warn( "Primitive.get_supercell_to_primitive_map() is deprecated." "Use Primitive.s2p_map attribute.", DeprecationWarning, ) return self.s2p_map @property def p2p_map(self): """Return mapping table of indices in supercell and primitive cell. Returns ------- dict Mapping of primitive cell atoms in supercell to those in primitive. cell. ex. {0: 0, 4: 1} """ return self._p2p_map def get_primitive_to_primitive_map(self): """Return mapping table of indices in supercell and primitive cell.""" warnings.warn( "Primitive.get_primitive_to_primitive_map() is deprecated." "Use Primitive.p2p_map attribute.", DeprecationWarning, ) return self.p2p_map def get_smallest_vectors(self): """Return shortest vectors and multiplicities. See the docstring of `Primitive_get_smallest_vectors()`. """ return self._smallest_vectors, self._multiplicity @property def atomic_permutations(self): """Return atomic index permutations by pure translations. Returns ------- ndarray Atomic position permutation by pure translations is represented by changes of indices. dtype='intc' shape=(num_trans, num_atoms_in_supercell) ex. supercell atomic indices [[0, 1, 2, 3, 4, 5, 6, 7], trans [1, 2, 3, 0, 5, 6, 7, 4], indices [2, 3, 0, 1, 6, 7, 4, 5], [3, 0, 1, 2, 7, 4, 5, 6]] """ return self._atomic_permutations def get_atomic_permutations(self): """Return atomic index permutations by pure translations.""" warnings.warn( "Primitive.get_atomic_permutations() is deprecated." "Use Primitive.atomic_permutations attribute.", DeprecationWarning, ) return self.atomic_permutations @property def store_dense_svecs(self): """Return whether shortest vectors are stored in dense array or not.""" return self._store_dense_svecs def _run(self, supercell, positions_to_reorder=None): self._p2s_map = self._create_primitive_cell( supercell, positions_to_reorder=positions_to_reorder ) self._s2p_map, self._p2p_map = self._map_atomic_indices( supercell.scaled_positions ) (self._smallest_vectors, self._multiplicity) = self._get_smallest_vectors( supercell ) self._atomic_permutations = self._get_atomic_permutations(supercell) def _create_primitive_cell(self, supercell, positions_to_reorder=None): trimmed_cell, p2s_map, _ = _trim_cell( self._primitive_matrix, supercell, symprec=self._symprec, positions_to_reorder=positions_to_reorder, ) super().__init__( numbers=trimmed_cell.numbers, masses=trimmed_cell.masses, magnetic_moments=trimmed_cell.magnetic_moments, scaled_positions=trimmed_cell.scaled_positions, cell=trimmed_cell.cell, pbc=True, ) return p2s_map def _map_atomic_indices(self, s_pos_orig): frac_pos = np.dot(s_pos_orig, np.linalg.inv(self._primitive_matrix).T) p2s_positions = frac_pos[self._p2s_map] s2p_map = [] for s_pos in frac_pos: # Compute distances from s_pos to all positions in _p2s_map. frac_diffs = p2s_positions - s_pos frac_diffs -= np.rint(frac_diffs) cart_diffs = np.dot(frac_diffs, self.cell) distances = np.sqrt((cart_diffs ** 2).sum(axis=1)) indices = np.where(distances < self._symprec)[0] assert len(indices) == 1 s2p_map.append(self._p2s_map[indices[0]]) s2p_map = np.array(s2p_map, dtype="intc") p2p_map = dict([(j, i) for i, j in enumerate(self._p2s_map)]) return s2p_map, p2p_map def _get_atomic_permutations(self, supercell): positions = supercell.scaled_positions diff = positions - positions[self._p2s_map[0]] trans = np.array( diff[np.where(self._s2p_map == self._p2s_map[0])[0]], dtype="double", order="C", ) rotations = np.array( [np.eye(3, dtype="intc")] * len(trans), dtype="intc", order="C" ) atomic_permutations = compute_all_sg_permutations( positions, rotations, trans, np.array(supercell.cell.T, dtype="double", order="C"), self._symprec, ) return atomic_permutations def _get_smallest_vectors(self, supercell): """Find shortest vectors. See the docstring of `ShortestPairs`. Note ---- Returned shortest vectors are transformed to those in the primitive cell coordinates from those in the supercell coordinates in this method. """ p2s_map = self._p2s_map supercell_pos = supercell.scaled_positions primitive_pos = supercell_pos[p2s_map] supercell_bases = supercell.cell primitive_bases = self._cell svecs, multi = get_smallest_vectors( supercell_bases, supercell_pos, primitive_pos, store_dense_svecs=self._store_dense_svecs, symprec=self._symprec, ) trans_mat_float = np.dot(supercell_bases, np.linalg.inv(primitive_bases)) trans_mat = np.rint(trans_mat_float).astype(int) assert (np.abs(trans_mat_float - trans_mat) < 1e-8).all() svecs = np.array(np.dot(svecs, trans_mat), dtype="double", order="C") return svecs, multi class TrimmedCell(PhonopyAtoms): """Trim cell. Trimmed cell is self. Attributes ---------- extracted_atoms : ndarray mapping_table : ndarray """ def __init__( self, relative_axes, cell: PhonopyAtoms, positions_to_reorder=None, symprec=1e-5 ): """Init method. Parameters ---------- relative_axes: ndarray Transformation matrix to transform supercell to a smaller cell such as: trimmed_lattice = np.dot(relative_axes.T, cell.cell) shape=(3,3) cell: PhonopyAtoms Supercell. positions_to_reorder : array_like Expected positions after trimming. This is used to fix the order of atoms in trimmed cell. This may be used to get the same primitive cell generated from supercells having different shapes. symprec: float, optional Tolerance to find overlapping atoms in the trimmed cell. Default is 1e-5. """ self._run(cell, relative_axes, positions_to_reorder, symprec) @property def mapping_table(self): """Return mappping table. mapping_table : ndarray The atomic indices of 'extracted_atom's of all atoms in the input cell. shape=(len(cell), ), dtype='intc' """ return self._mapping_table @property def extracted_atoms(self): """Return extracted atoms. Returns ------- extracted_atoms : ndarray Indices of atomic indices of input cell that are in the trimmed cell. shape=(len(trimmed_cell), ), dtype='intc' """ return self._extracted_atoms def _run(self, cell: PhonopyAtoms, relative_axes, positions_to_reorder, symprec): trimmed_lattice = np.dot(relative_axes.T, cell.cell) positions_in_new_lattice = np.dot( cell.scaled_positions, np.linalg.inv(relative_axes).T ) positions_in_new_lattice -= np.floor(positions_in_new_lattice) ( trimmed_positions, trimmed_numbers, trimmed_masses, trimmed_magmoms, extracted_atoms, mapping_table, ) = self._extract( positions_in_new_lattice, trimmed_lattice, cell.numbers, cell.masses, cell.magnetic_moments, symprec, ) if positions_to_reorder is not None: ids = self._get_reorder_indices( positions_to_reorder, trimmed_positions, trimmed_lattice, symprec ) trimmed_positions = trimmed_positions[ids] trimmed_numbers = trimmed_numbers[ids] if trimmed_masses is not None: trimmed_masses = trimmed_masses[ids] if trimmed_magmoms is not None: trimmed_magmoms = trimmed_magmoms[ids] extracted_atoms = extracted_atoms[ids] # scale is not always to become integer. scale = 1.0 / np.linalg.det(relative_axes) if len(cell) == int(np.rint(scale * len(trimmed_numbers))): super().__init__( numbers=trimmed_numbers, masses=trimmed_masses, magnetic_moments=trimmed_magmoms, scaled_positions=trimmed_positions, cell=trimmed_lattice, pbc=True, ) self._extracted_atoms = np.array(extracted_atoms, dtype="intc") self._mapping_table = mapping_table else: raise RuntimeError("Remapping of atoms by TrimmedCell failed.") def _extract( self, positions_in_new_lattice, trimmed_lattice, numbers, masses, magmoms, symprec, ): num_atoms = 0 extracted_atoms = [] mapping_table = np.arange(len(positions_in_new_lattice), dtype="intc") trimmed_positions = np.zeros_like(positions_in_new_lattice) trimmed_numbers = [] if masses is None: trimmed_masses = None else: trimmed_masses = [] if magmoms is None: trimmed_magmoms = None else: trimmed_magmoms = [] for i, pos in enumerate(positions_in_new_lattice): found_overlap = False if num_atoms > 0: diff = trimmed_positions[:num_atoms] - pos diff -= np.rint(diff) # Older numpy doesn't support axis argument. distances = np.sqrt(np.sum(np.dot(diff, trimmed_lattice) ** 2, axis=1)) overlap_indices = np.where(distances < symprec)[0] if len(overlap_indices) > 0: assert len(overlap_indices) == 1 found_overlap = True mapping_table[i] = extracted_atoms[overlap_indices[0]] if not found_overlap: trimmed_positions[num_atoms] = pos num_atoms += 1 trimmed_numbers.append(numbers[i]) if masses is not None: trimmed_masses.append(masses[i]) if magmoms is not None: trimmed_magmoms.append(magmoms[i]) extracted_atoms.append(i) if trimmed_masses is not None: trimmed_masses = np.array(trimmed_masses, dtype="double") if trimmed_magmoms is not None: trimmed_magmoms = np.array(trimmed_magmoms, dtype="double", order="C") return ( np.array(trimmed_positions[:num_atoms], dtype="double", order="C"), np.array(trimmed_numbers, dtype="intc"), trimmed_masses, trimmed_magmoms, np.array(extracted_atoms, dtype="intc"), mapping_table, ) def _get_reorder_indices( self, positions, trimmed_positions, trimmed_lattice, symprec ): """Reorder trimmed cell by input primitive cell positions.""" reorder_indices = [] for pos in positions: diff = trimmed_positions - pos diff -= np.rint(diff) dist = np.sqrt(np.sum(np.dot(diff, trimmed_lattice) ** 2, axis=1)) overlap_indices = np.where(dist < symprec)[0] assert len(overlap_indices) == 1 reorder_indices.append(overlap_indices[0]) return reorder_indices def _trim_cell(relative_axes, cell, symprec=1e-5, positions_to_reorder=None): """Trim overlapping atoms.""" tcell = TrimmedCell( relative_axes, cell, symprec=symprec, positions_to_reorder=positions_to_reorder ) return (PhonopyAtoms(atoms=tcell), tcell.extracted_atoms, tcell.mapping_table) # # Delaunay and Niggli reductions # def get_reduced_bases(lattice, method="niggli", tolerance=1e-5): """Search kinds of shortest basis vectors. Parameters ---------- lattice : ndarray or list of list Basis vectors by row vectors, [a, b, c]^T shape=(3, 3) method : str delaunay: Delaunay reduction niggli: Niggli reduction tolerance : float Tolerance to find shortest basis vecotrs Returns -------- Reduced basis as row vectors, [a_red, b_red, c_red]^T dtype='double' shape=(3, 3) order='C' """ if method == "niggli": return spglib.niggli_reduce(lattice, eps=tolerance) else: return spglib.delaunay_reduce(lattice, eps=tolerance) def get_smallest_vectors( supercell_bases, supercell_pos, primitive_pos, store_dense_svecs=False, symprec=1e-5 ): """Return shortest vectors and multiplicities. See the details at `ShortestPairs`. """ spairs = ShortestPairs( supercell_bases, supercell_pos, primitive_pos, store_dense_svecs=store_dense_svecs, symprec=symprec, ) return spairs.shortest_vectors, spairs.multiplicities class ShortestPairs: """Find shortest atomic pair vectors. Attributes ---------- shortest_vectors : ndarray multiplicities : ndarray Note ---- Shortest vectors from an atom in primitive cell to an atom in supercell in the fractional coordinates of primitive cell. If an atom in supercell is on the border centered at an atom in primitive and there are multiple vectors that have the same distance (up to tolerance) and different directions, several shortest vectors are stored. In fact, this method is not limited to search shortest vectors between sueprcell atoms and primitive cell atoms, but can be used to measure shortest vectors between atoms in periodic supercell lattice frame. """ def __init__( self, supercell_bases, supercell_pos, primitive_pos, store_dense_svecs=False, symprec=1e-5, ): """Init method. Parameters ---------- supercell_bases : array_like Supercell basis vectors as row vectors, (a, b, c)^T. Must be dtype='double', shape=(3, 3) supercell_pos : array_like Atomic positions in fractional coordinates of supercell. dtype='double', shape=(size_super, 3) primitive_pos : array_like Atomic positions in fractional coordinates of supercell. Note that not in fractional coodinates of primitive cell. dtype='double', shape=(size_prim, 3) store_dense_svecs_: bool, optional ``shortest_vectors`` are stored in the dense data structure. Default is False. symprec : float, optional Tolerance to find equal distances of vectors. Default is 1e-5. """ self._supercell_bases = supercell_bases self._supercell_pos = supercell_pos self._primitive_pos = primitive_pos self._symprec = symprec if store_dense_svecs: svecs, multi = self._run_dense() self._smallest_vectors = svecs self._multiplicities = multi else: svecs, multi = self._run_sparse() self._smallest_vectors = svecs self._multiplicities = multi @property def shortest_vectors(self): """Return shortest_vectors. See details in `ShortestPairs_run_sparse()` (`store_dense_svecs=True`) or `ShortestPairs._run_dense()` (`store_dense_svecs=False`). """ return self._smallest_vectors @property def multiplicities(self): """Return multiplicities. See details in `ShortestPairs_run_sparse()` (`store_dense_svecs=True`) or `ShortestPairs._run_dense()` (`store_dense_svecs=False`). """ return self._multiplicities def _run_dense(self): """Find shortest atomic pair vectors. Returns ------- shortest_vectors : ndarray Shortest vectors in supercell coordinates. shape=(sum(multiplicities[:, :, 0], 3), dtype='double' multiplicities : ndarray Number of equidistance shortest vectors. The last dimension indicates [0] multipliticy at the pair of atoms in the supercell and primitive cell, and [1] integral of multiplicities to this pair, i.e., which indicates address used in `shortest_vectors`. shape=(size_super, size_prim, 2), dtype='int_' """ ( lattice_points, supercell_fracs, primitive_fracs, trans_mat_inv, reduced_bases, ) = self._transform_cell_basis("int_") # Phase1 : Set multiplicity. # shortest_vectors is a dummy array. shortest_vectors = np.zeros((1, 3), dtype="double", order="C") multiplicity = np.zeros( (len(supercell_fracs), len(primitive_fracs), 2), dtype="int_", order="C" ) import phonopy._phonopy as phonoc phonoc.gsv_set_smallest_vectors_dense( shortest_vectors, multiplicity, supercell_fracs, primitive_fracs, lattice_points, np.array(reduced_bases.T, dtype="double", order="C"), np.array(trans_mat_inv.T, dtype="int_", order="C"), 1, self._symprec, ) # Phase 2 : Set shortest_vectors. shortest_vectors = np.zeros( (np.sum(multiplicity[:, :, 0]), 3), dtype="double", order="C" ) phonoc.gsv_set_smallest_vectors_dense( shortest_vectors, multiplicity, supercell_fracs, primitive_fracs, lattice_points, np.array(reduced_bases.T, dtype="double", order="C"), np.array(trans_mat_inv.T, dtype="int_", order="C"), 0, self._symprec, ) return shortest_vectors, multiplicity def _run_sparse(self): """Find shortest atomic pair vectors. Returns ------- shortest_vectors : ndarray Shortest vectors in supercell coordinates. The 27 in shape is the possible maximum number of elements. shape=(size_super, size_prim, 27, 3), dtype='double' multiplicities : ndarray Number of equidistance shortest vectors shape=(size_super, size_prim), dtype='intc' """ ( lattice_points, supercell_fracs, primitive_fracs, trans_mat_inv, reduced_bases, ) = self._transform_cell_basis("intc") # This shortest_vectors is already used at many locations. # Therefore the constant number 27 = 3*3*3 can not be easily changed. shortest_vectors = np.zeros( (len(supercell_fracs), len(primitive_fracs), 27, 3), dtype="double", order="C", ) multiplicity = np.zeros( (len(supercell_fracs), len(primitive_fracs)), dtype="intc", order="C" ) import phonopy._phonopy as phonoc phonoc.gsv_set_smallest_vectors_sparse( shortest_vectors, multiplicity, supercell_fracs, primitive_fracs, lattice_points, np.array(reduced_bases.T, dtype="double", order="C"), np.array(trans_mat_inv.T, dtype="intc", order="C"), self._symprec, ) return shortest_vectors, multiplicity def _transform_cell_basis(self, int_dtype): reduced_cell_method = "niggli" reduced_bases = get_reduced_bases( self._supercell_bases, method=reduced_cell_method, tolerance=self._symprec ) trans_mat_float = np.dot(self._supercell_bases, np.linalg.inv(reduced_bases)) trans_mat = np.rint(trans_mat_float).astype(int) assert (np.abs(trans_mat_float - trans_mat) < 1e-8).all() trans_mat_inv_float = np.linalg.inv(trans_mat) trans_mat_inv = np.rint(trans_mat_inv_float).astype(int) assert (np.abs(trans_mat_inv_float - trans_mat_inv) < 1e-8).all() # Reduce all positions into the cell formed by the reduced bases. supercell_fracs = np.dot(self._supercell_pos, trans_mat) supercell_fracs -= np.rint(supercell_fracs) supercell_fracs = np.array(supercell_fracs, dtype="double", order="C") primitive_fracs = np.dot(self._primitive_pos, trans_mat) primitive_fracs -= np.rint(primitive_fracs) primitive_fracs = np.array(primitive_fracs, dtype="double", order="C") # For each vector, we will need to consider all nearby images in the # reduced bases. The lattice points at which supercell images are # searched are composed by linear combinations of three vectors in (0, # a, b, c, -a-b-c, -a, -b, -c, a+b+c). There are finally 65 lattice # points. There is no proof that this is enough. lattice_1D = (-1, 0, 1) lattice_4D = np.array( [ [i, j, k, ll] for i in lattice_1D for j in lattice_1D for k in lattice_1D for ll in lattice_1D ], dtype=int_dtype, order="C", ) bases = [[1, 0, 0], [0, 1, 0], [0, 0, 1], [-1, -1, -1]] lattice_points = np.dot(lattice_4D, bases) if StrictVersion(np.__version__) >= StrictVersion("1.13.0"): lattice_points = np.array( np.unique(lattice_points, axis=0), dtype=int_dtype, order="C" ) else: unique_indices = np.unique( [ np.nonzero(np.abs(lattice_points - point).sum(axis=1) == 0)[0][0] for point in lattice_points ] ) lattice_points = np.array( lattice_points[unique_indices], dtype=int_dtype, order="C" ) return ( lattice_points, supercell_fracs, primitive_fracs, trans_mat_inv, reduced_bases, ) def sparse_to_dense_svecs(svecs, multi): """Convert sparse svecs to dense svecs.""" dmulti = np.zeros(multi.shape + (2,), dtype="int_", order="C") dmulti[:, :, 0] = multi dsvecs = np.zeros((multi.sum(), 3), dtype="double", order="C") adrs = 0 for s_i in range(multi.shape[0]): for p_i in range(multi.shape[1]): dmulti[s_i, p_i, 1] = adrs m = multi[s_i, p_i] dsvecs[adrs : (adrs + m)] = svecs[s_i, p_i, :m] adrs += multi[s_i, p_i] return dsvecs, dmulti def compute_all_sg_permutations( positions, # scaled positions rotations, # scaled translations, # scaled lattice, # column vectors symprec, ): """Compute permutations for space group operations. See 'compute_permutation_for_rotation' for more info. Parameters ---------- positions : ndarray Scaled positions (like PhonopyAtoms.scaled_positions) before applying the space group operation rotations : ndarray Matrix (rotation) parts of space group operations shape=(len(operations), 3, 3), dtype='intc' translations : ndarray Vector (translation) parts of space group operations shape=(len(operations), 3), dtype='double' lattice : ndarray Basis vectors in column vectors (like PhonopyAtoms.cell.T) symprec : float Symmetry tolerance of the distance unit Returns ------- perms : ndarray shape=(len(operations), len(positions)), dtype='intc', order='C' """ out = [] # Finally the shape is fixed as (num_sym, num_pos_of_supercell). for (sym, t) in zip(rotations, translations): rotated_positions = np.dot(positions, sym.T) + t out.append( compute_permutation_for_rotation( positions, rotated_positions, lattice, symprec ) ) return np.array(out, dtype="intc", order="C") def compute_permutation_for_rotation( positions_a, positions_b, lattice, symprec # scaled positions # column vectors ): """Get the overall permutation such that. positions_a[perm[i]] == positions_b[i] (modulo the lattice) or in numpy speak, positions_a[perm] == positions_b (modulo the lattice) This version is optimized for the case where positions_a and positions_b are related by a rotation. Parameters ---------- positions_a : ndarray Scaled positions (like PhonopyAtoms.scaled_positions) before applying the space group operation positions_b : ndarray Scaled positions (like PhonopyAtoms.scaled_positions) after applying the space group operation lattice : ndarray Basis vectors in column vectors (like PhonopyAtoms.cell.T) symprec : float Symmetry tolerance of the distance unit Returns ------- perm : ndarray A list of atomic indices that maps atoms before the space group operation to those after as explained above. shape=(len(positions), ), dtype=int """ # Sort both sides by some measure which is likely to produce a small # maximum value of (sorted_rotated_index - sorted_original_index). # The C code is optimized for this case, reducing an O(n^2) # search down to ~O(n). (for O(n log n) work overall, including the sort) # # We choose distance from the nearest bravais lattice point as our measure. def sort_by_lattice_distance(fracs): carts = np.dot(fracs - np.rint(fracs), lattice.T) perm = np.argsort(np.sum(carts ** 2, axis=1)) sorted_fracs = np.array(fracs[perm], dtype="double", order="C") return perm, sorted_fracs (perm_a, sorted_a) = sort_by_lattice_distance(positions_a) (perm_b, sorted_b) = sort_by_lattice_distance(positions_b) # Call the C code on our conditioned inputs. perm_between = _compute_permutation_c(sorted_a, sorted_b, lattice, symprec) # Compose all of the permutations for the full permutation. # # Note the following properties of permutation arrays: # # 1. Inverse: if x[perm] == y then x == y[argsort(perm)] # 2. Associativity: x[p][q] == x[p[q]] return perm_a[perm_between][np.argsort(perm_b)] def _compute_permutation_c( positions_a, positions_b, lattice, symprec # scaled positions # column vectors ): """Return mapping defined by positions_a[perm[i]] == positions_b[i]. Version of `_compute_permutation_for_rotation` which just directly calls the C function, without any conditioning of the data. Skipping the conditioning step makes this EXTREMELY slow on large structures. """ permutation = np.zeros(shape=(len(positions_a),), dtype="intc") def permutation_error(): raise ValueError( "Input forces are not enough to calculate force constants, " "or something wrong (e.g. crystal structure does not match)." ) try: import phonopy._phonopy as phonoc tolerance = symprec for _ in range(20): is_found = phonoc.compute_permutation( permutation, lattice, positions_a, positions_b, tolerance ) if is_found: break else: tolerance *= 1.05 if tolerance / symprec > 1.5: import warnings msg = ( "Crystal structure is distorted in a tricky way so that " "phonopy could not handle the crystal symmetry properly. " "It is recommended to symmetrize crystal structure well " "and then re-start phonon calculation from scratch." ) warnings.warn(msg) if not is_found: permutation_error() except ImportError: for i, pos_b in enumerate(positions_b): diffs = positions_a - pos_b diffs -= np.rint(diffs) diffs = np.dot(diffs, lattice.T) possible_j = np.nonzero(np.sqrt(np.sum(diffs ** 2, axis=1)) < symprec)[0] if len(possible_j) != 1: permutation_error() permutation[i] = possible_j[0] if -1 in permutation: permutation_error() return permutation # # Other tiny tools # def get_angles(lattice): """Return angles between basis vectors. lattice : Array-like (a, b, c)^T, i.e., basis vectors are given as row vectors. """ a, b, c = get_cell_parameters(lattice) alpha = np.arccos(np.vdot(lattice[1], lattice[2]) / b / c) / np.pi * 180 beta = np.arccos(np.vdot(lattice[2], lattice[0]) / c / a) / np.pi * 180 gamma = np.arccos(np.vdot(lattice[0], lattice[1]) / a / b) / np.pi * 180 return alpha, beta, gamma def get_cell_parameters(lattice): """Return lenghts are basis vectors. lattice : Array-like (a, b, c)^T, i.e., basis vectors are given as row vectors. """ return np.sqrt(np.dot(lattice, np.transpose(lattice)).diagonal()) def get_cell_matrix(a, b, c, alpha, beta, gamma): """Return basis vectors as row vectors.""" alpha *= np.pi / 180 beta *= np.pi / 180 gamma *= np.pi / 180 b1 = np.cos(gamma) b2 = np.sin(gamma) b3 = 0.0 c1 = np.cos(beta) c2 = (2 * np.cos(alpha) + b1 ** 2 + b2 ** 2 - 2 * b1 * c1 - 1) / (2 * b2) c3 = np.sqrt(1 - c1 ** 2 - c2 ** 2) lattice = np.zeros((3, 3), dtype="double") lattice[0, 0] = a lattice[1] = np.array([b1, b2, b3]) * b lattice[2] = np.array([c1, c2, c3]) * c return lattice def determinant(m): """Compute determinant.""" return ( m[0][0] * m[1][1] * m[2][2] - m[0][0] * m[1][2] * m[2][1] + m[0][1] * m[1][2] * m[2][0] - m[0][1] * m[1][0] * m[2][2] + m[0][2] * m[1][0] * m[2][1] - m[0][2] * m[1][1] * m[2][0] ) def get_primitive_matrix(pmat, symprec=1e-5): """Find primitive matrix from primitive cell.""" if type(pmat) is str and pmat in ("P", "F", "I", "A", "C", "R", "auto"): if pmat == "auto": _pmat = pmat else: _pmat = get_primitive_matrix_by_centring(pmat) elif pmat is None: _pmat = None elif len(np.ravel(pmat)) == 9: matrix = np.reshape(pmat, (3, 3)) if matrix.dtype.kind in ("i", "u", "f"): det = np.linalg.det(matrix) if symprec < det and det < 1 + symprec: _pmat = matrix else: msg = "Determinant of primitive_matrix has to be larger " "than 0" raise RuntimeError(msg) else: msg = ( "primitive_matrix has to be a 3x3 matrix, None, 'auto', " "'P', 'F', 'I', 'A', 'C', or 'R'" ) raise RuntimeError(msg) return _pmat def get_primitive_matrix_by_centring(centring): """Return primitive matrix corresponding to centring.""" if centring == "P": return [[1, 0, 0], [0, 1, 0], [0, 0, 1]] elif centring == "F": return [[0, 1.0 / 2, 1.0 / 2], [1.0 / 2, 0, 1.0 / 2], [1.0 / 2, 1.0 / 2, 0]] elif centring == "I": return [ [-1.0 / 2, 1.0 / 2, 1.0 / 2], [1.0 / 2, -1.0 / 2, 1.0 / 2], [1.0 / 2, 1.0 / 2, -1.0 / 2], ] elif centring == "A": return [[1, 0, 0], [0, 1.0 / 2, -1.0 / 2], [0, 1.0 / 2, 1.0 / 2]] elif centring == "C": return [[1.0 / 2, 1.0 / 2, 0], [-1.0 / 2, 1.0 / 2, 0], [0, 0, 1]] elif centring == "R": return [ [2.0 / 3, -1.0 / 3, -1.0 / 3], [1.0 / 3, 1.0 / 3, -2.0 / 3], [1.0 / 3, 1.0 / 3, 1.0 / 3], ] else: return None def guess_primitive_matrix(unitcell, symprec=1e-5): """Guess primitive matrix from crystal symmetry.""" if unitcell.magnetic_moments is not None: msg = "Can not be used with the unit cell having magnetic moments." raise RuntimeError(msg) cell = (unitcell.cell, unitcell.scaled_positions, unitcell.numbers) dataset = spglib.get_symmetry_dataset(cell, symprec=1e-5) tmat = dataset["transformation_matrix"] centring = dataset["international"][0] pmat = get_primitive_matrix_by_centring(centring) return np.array(np.dot(np.linalg.inv(tmat), pmat), dtype="double", order="C") def shape_supercell_matrix(smat): """Reshape supercell matrix.""" if smat is None: _smat = np.eye(3, dtype="intc", order="C") elif len(np.ravel(smat)) == 3: _smat = np.diag(smat) elif len(np.ravel(smat)) == 9: _smat = np.reshape(smat, (3, 3)) else: msg = "supercell_matrix shape has to be (3,) or (3, 3)" raise RuntimeError(msg) return _smat def estimate_supercell_matrix(spglib_dataset, max_num_atoms=120, max_iter=100): """Estimate supercell matrix from conventional cell. Diagonal supercell matrix is estimated from basis vector lengths and maximum number of atoms to be accepted. Supercell is assumed to be made from the standardized cell and to be closest to sphere under keeping lattice symmetry. For triclinic, monoclinic, and orthorhombic cells, multiplicities for a, b, c are not constrained by symmetry. For tetragonal and hexagonal cells, multiplicities for a and b are chosen to be the same, and for cubic cell, those of a, b, c are the same. Parameters ---------- spglib_dataset : tuple Spglib symmetry dataset max_num_atoms : int, optional Maximum number of atoms in created supercell to be tolerated. Returns ------- list of three integer numbers Multiplicities for a, b, c basis vectors, respectively. """ spg_num = spglib_dataset["number"] num_atoms = len(spglib_dataset["std_types"]) lengths = _get_lattice_parameters(spglib_dataset["std_lattice"]) if spg_num <= 74: # Triclinic, monoclinic, and orthorhombic multi = _get_multiplicity_abc( num_atoms, lengths, max_num_atoms, max_iter=max_iter ) elif spg_num <= 194: # Tetragonal and hexagonal multi = _get_multiplicity_ac( num_atoms, lengths, max_num_atoms, max_iter=max_iter ) else: # Cubic multi = _get_multiplicity_a( num_atoms, lengths, max_num_atoms, max_iter=max_iter ) return multi def estimate_supercell_matrix_from_pointgroup( pointgroup_number, lattice, max_num_cells=120, max_iter=100 ): """Estimate supercell matrix from crystallographic point group. Parameters ---------- pointgroup_number : int The number representing crystallographic number from 1 to 32. lattice : array_like Basis vectors given as row vectors. shape=(3, 3), dtype='double' max_num_cells : int, optional Maximum number of cells in created supercell to be tolerated. Returns ------- list of three integer numbers Multiplicities for a, b, c basis vectors, respectively. """ abc_lengths = _get_lattice_parameters(lattice.T) if pointgroup_number <= 8: # Triclinic, monoclinic, and orthorhombic multi = _get_multiplicity_abc(1, abc_lengths, max_num_cells, max_iter=max_iter) elif pointgroup_number <= 27: # Tetragonal and hexagonal multi = _get_multiplicity_ac(1, abc_lengths, max_num_cells, max_iter=max_iter) else: # Cubic multi = _get_multiplicity_a(1, abc_lengths, max_num_cells, max_iter=max_iter) return multi def _get_lattice_parameters(lattice): """Return basis vector lengths. Parameters ---------- lattice : array_like Basis vectors given as column vectors shape=(3, 3), dtype='double' Returns ------- ndarray, shape=(3,), dtype='double' """ return np.array(np.sqrt(np.dot(lattice.T, lattice).diagonal()), dtype="double") def _get_multiplicity_abc(num_atoms, lengths, max_num_atoms, max_iter=20): multi = [1, 1, 1] for i in range(max_iter): l_super = np.multiply(multi, lengths) min_index = np.argmin(l_super) multi[min_index] += 1 if num_atoms * np.prod(multi) > max_num_atoms: multi[min_index] -= 1 return multi def _get_multiplicity_ac(num_atoms, lengths, max_num_atoms, max_iter=20): multi = [1, 1] a = lengths[0] c = lengths[2] for i in range(max_iter): l_super = np.multiply(multi, [a, c]) min_index = np.argmin(l_super) multi[min_index] += 1 if num_atoms * multi[0] ** 2 * multi[1] > max_num_atoms: multi[min_index] -= 1 return [multi[0], multi[0], multi[1]] def _get_multiplicity_a(num_atoms, lengths, max_num_atoms, max_iter=20): multi = 1 for i in range(max_iter): multi += 1 if num_atoms * multi ** 3 > max_num_atoms: multi -= 1 return [multi, multi, multi] phonopy-2.13.1/phonopy/structure/dataset.py000066400000000000000000000071171420207747400210420ustar00rootroot00000000000000"""Tools to manage displacement dataset.""" # Copyright (C) 2020 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np def get_displacements_and_forces(disp_dataset): """Return displacements and forces of all atoms from displacement dataset. This is used to extract displacements and forces from displacement dataset. This method is considered more-or-less as a converter when the input is in type-1. Parameters ---------- disp_dataset : dict Displacement dataset either in type-1 or type-2. Returns ------- displacements : ndarray Displacements of all atoms in all supercells. shape=(snapshots, supercell atoms, 3), dtype='double', order='C' forces : ndarray or None Forces of all atoms in all supercells. shape=(snapshots, supercell atoms, 3), dtype='double', order='C' None is returned when forces don't exist. """ if "first_atoms" in disp_dataset: natom = disp_dataset["natom"] disps = np.zeros( (len(disp_dataset["first_atoms"]), natom, 3), dtype="double", order="C" ) forces = None for i, disp1 in enumerate(disp_dataset["first_atoms"]): disps[i, disp1["number"]] = disp1["displacement"] if "forces" in disp1: if forces is None: forces = np.zeros_like(disps) forces[i] = disp1["forces"] return disps, forces elif "displacements" in disp_dataset: if "forces" in disp_dataset: forces = disp_dataset["forces"] else: forces = None return disp_dataset["displacements"], forces def forces_in_dataset(dataset): """Check if forces in displacement dataset.""" if dataset is None: return False if type(dataset) is not dict: raise RuntimeError("dataset is wrongly made.") if "first_atoms" in dataset: # type-1 for d in dataset["first_atoms"]: if "forces" not in d: return False return True if "forces" in dataset: # type-2 return True return False phonopy-2.13.1/phonopy/structure/grid_points.py000066400000000000000000000575221420207747400217430ustar00rootroot00000000000000"""Conventinal and generalized regular grid routines.""" # Copyright (C) 2014 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings import numpy as np from spglib import ( get_pointgroup, get_stabilized_reciprocal_mesh, get_symmetry_dataset, relocate_BZ_grid_address, ) from phonopy.harmonic.force_constants import similarity_transformation from phonopy.structure.brillouin_zone import get_qpoints_in_Brillouin_zone from phonopy.structure.cells import ( determinant, estimate_supercell_matrix, estimate_supercell_matrix_from_pointgroup, get_primitive_matrix_by_centring, ) from phonopy.structure.snf import SNF3x3 from phonopy.structure.symmetry import ( collect_unique_rotations, get_lattice_vector_equivalence, get_pointgroup_operations, ) from phonopy.version import __version__ def length2mesh(length, lattice, rotations=None): """Convert length to mesh for q-point sampling. This conversion for each reciprocal axis follows VASP convention by N = max(1, int(l * |a|^* + 0.5)) 'int' means rounding down, not rounding to nearest integer. Parameters ---------- length : float Length having the unit of direct space length. lattice : array_like Basis vectors of primitive cell in row vectors. dtype='double', shape=(3, 3) rotations: array_like, optional Rotation matrices in real space. When given, mesh numbers that are symmetrically reasonable are returned. Default is None. dtype='int_', shape=(rotations, 3, 3) Returns ------- array_like dtype=int, shape=(3,) """ rec_lattice = np.linalg.inv(lattice) rec_lat_lengths = np.sqrt(np.diagonal(np.dot(rec_lattice.T, rec_lattice))) mesh_numbers = np.rint(rec_lat_lengths * length).astype(int) if rotations is not None: reclat_equiv = get_lattice_vector_equivalence( [r.T for r in np.array(rotations)] ) m = mesh_numbers mesh_equiv = [m[1] == m[2], m[2] == m[0], m[0] == m[1]] for i, pair in enumerate(([1, 2], [2, 0], [0, 1])): if reclat_equiv[i] and not mesh_equiv: m[pair] = max(m[pair]) return np.maximum(mesh_numbers, [1, 1, 1]) def get_qpoints( mesh_numbers, reciprocal_lattice, # column vectors q_mesh_shift=None, # Monkhorst-Pack style grid shift is_gamma_center=True, is_time_reversal=True, fit_in_BZ=True, rotations=None, # Point group operations in real space is_mesh_symmetry=True, ): """Return q-points and weights on a mesh sampling grid. See attributes of GriePoints, qpoints and wegiths. """ gp = GridPoints( mesh_numbers, reciprocal_lattice, q_mesh_shift=q_mesh_shift, is_gamma_center=is_gamma_center, is_time_reversal=is_time_reversal, fit_in_BZ=fit_in_BZ, rotations=rotations, is_mesh_symmetry=is_mesh_symmetry, ) return gp.qpoints, gp.weights def extract_ir_grid_points(grid_mapping_table): """Return ir-grid points and weights in grid index mapping table.""" dtype = grid_mapping_table.dtype ir_grid_points = np.array(np.unique(grid_mapping_table), dtype=dtype) weights = np.zeros_like(grid_mapping_table) for i, gp in enumerate(grid_mapping_table): weights[gp] += 1 ir_weights = np.array(weights[ir_grid_points], dtype=dtype) return ir_grid_points, ir_weights class GridPoints: """Class to generate irreducible grid points on uniform mesh grids. Attributes ---------- mesh_numbers: ndarray Mesh numbers along a, b, c axes. dtype='intc' shape=(3,) reciprocal_lattice: ndarray Basis vectors in reciprocal space. a*, b*, c* are given in column vectors. dtype='double' shape=(3, 3) qpoints: ndarray q-points in reduced coordinates of reciprocal lattice dtype='double' shape=(ir-grid points, 3) weights: ndarray Geometric q-point weights. Its sum is the number of grid points. dtype='int_' shape=(ir-grid points,) grid_address: ndarray Addresses of all grid points represented by integers. dtype='intc' shape=(prod(mesh_numbers), 3) ir_grid_points: ndarray Indices of irreducible grid points in grid_address. dtype='int_', shape=(ir-grid points,) grid_mapping_table: ndarray Index mapping table from all grid points to ir-grid points. dtype='int_', shape=(prod(mesh_numbers),) """ def __init__( self, mesh_numbers, reciprocal_lattice, q_mesh_shift=None, # Monkhorst-Pack style grid shift is_gamma_center=True, is_time_reversal=True, fit_in_BZ=True, rotations=None, # Point group operations in real space is_mesh_symmetry=True, ): # Except for time reversal symmetry """Init method. Note ---- Uniform mesh grids are made according to Monkhorst-Pack scheme, i.e., for odd (even) numbers, centre are (are not) sampled. The Gamma-centre sampling is supported by ``is_gamma_center=True``. Parameters ---------- mesh_numbers: array_like Mesh numbers along a, b, c axes. dtype='int_' shape=(3, ) reciprocal_lattice: array_like Basis vectors in reciprocal space. a*, b*, c* are given in column vectors. dtype='double' shape=(3, 3) q_mesh_shift: array_like, optional, default None (no shift) Mesh shifts along a*, b*, c* axes with respect to neighboring grid points from the original mesh (Monkhorst-Pack or Gamma center). 0.5 gives half grid shift. Normally 0 or 0.5 is given. Otherwise q-points symmetry search is not performed. dtype='double' shape=(3, ) is_gamma_center: bool, default False Uniform mesh grids are generated centring at Gamma point but not the Monkhorst-Pack scheme. is_time_reversal: bool, optional, default True Time reversal symmetry is considered in symmetry search. By this, inversion symmetry is always included. fit_in_BZ: bool, optional, default True rotations: array_like, default None (only unitary operation) Rotation matrices in direct space. For each rotation matrix R, a point in crystallographic coordinates, x, is sent as x' = Rx. dtype='int_' shape=(rotations, 3, 3) is_mesh_symmetry: bool, optional, default True Wheather symmetry search is done or not. """ self._mesh = np.array(mesh_numbers, dtype="intc") self._rec_lat = np.array(reciprocal_lattice, dtype="double", order="C") self._is_shift = self._shift2boolean( q_mesh_shift, is_gamma_center=is_gamma_center ) self._is_time_reversal = is_time_reversal self._fit_in_BZ = fit_in_BZ self._rotations = rotations self._is_mesh_symmetry = is_mesh_symmetry self._ir_qpoints = None self._grid_address = None self._ir_grid_points = None self._ir_weights = None self._grid_mapping_table = None if self._is_shift is None: self._is_mesh_symmetry = False self._is_shift = self._shift2boolean(None) self._set_grid_points() self._ir_qpoints += q_mesh_shift / self._mesh self._fit_qpoints_in_BZ() else: # zero or half shift self._set_grid_points() @property def mesh_numbers(self): """Return mesh numbers.""" return self._mesh @property def reciprocal_lattice(self): """Return reciprocal lattice in column vectors.""" return self._rec_lat @property def grid_address(self): """Return all grid point addresses.""" return self._grid_address def get_grid_address(self): """Return all grid point addresses.""" warnings.warn( "GridPoints.get_grid_address() is deprecated." "Use GridPoints.grid_address attribute.", DeprecationWarning, ) return self.grid_address @property def ir_grid_points(self): """Return ir-grid point indices.""" return self._ir_grid_points def get_ir_grid_points(self): """Return ir-grid point indices.""" warnings.warn( "GridPoints.get_ir_grid_points() is deprecated." "Use GridPoints.ir_grid_points attribute.", DeprecationWarning, ) return self.ir_grid_points @property def qpoints(self): """Return irreducible q-points.""" return self._ir_qpoints def get_ir_qpoints(self): """Return irreducible q-points.""" warnings.warn( "GridPoints.get_ir_qpoints() is deprecated." "Use GridPoints.qpoints attribute.", DeprecationWarning, ) return self.qpoints @property def weights(self): """Return weights of ir-grid points.""" return self._ir_weights def get_ir_grid_weights(self): """Return weights of ir-grid points.""" warnings.warn( "GridPoints.get_ir_grid_weights() is deprecated." "Use GridPoints.weights attribute.", DeprecationWarning, ) return self.weights @property def grid_mapping_table(self): """Return grid index mapping table.""" return self._grid_mapping_table def get_grid_mapping_table(self): """Return grid index mapping table.""" warnings.warn( "GridPoints.get_grid_mapping_table() is deprecated." "Use GridPoints.grid_mapping_table attribute.", DeprecationWarning, ) return self.grid_mapping_table def _set_grid_points(self): if self._is_mesh_symmetry and self._has_mesh_symmetry(): self._set_ir_qpoints( self._rotations, is_time_reversal=self._is_time_reversal ) else: self._set_ir_qpoints( [np.eye(3, dtype="intc")], is_time_reversal=self._is_time_reversal ) def _shift2boolean(self, q_mesh_shift, is_gamma_center=False, tolerance=1e-5): """Return bools of with or without half-shifts. Parameters ---------- tolerance : float This is used to judge zero/half gird shift. """ if q_mesh_shift is None: shift = np.zeros(3, dtype="double") else: shift = np.array(q_mesh_shift, dtype="double") diffby2 = np.abs(shift * 2 - np.rint(shift * 2)) if (diffby2 < 0.01).all(): # zero or half shift diff = np.abs(shift - np.rint(shift)) if is_gamma_center: is_shift = list(diff > 0.1) else: # Monkhorst-pack is_shift = list(np.logical_xor((diff > 0.1), (self._mesh % 2 == 0)) * 1) else: is_shift = None return is_shift def _has_mesh_symmetry(self): if self._rotations is None: return False m = self._mesh mesh_equiv = [m[1] == m[2], m[2] == m[0], m[0] == m[1]] lattice_equiv = get_lattice_vector_equivalence([r.T for r in self._rotations]) return np.extract(lattice_equiv, mesh_equiv).all() def _fit_qpoints_in_BZ(self): qpoint_set_in_BZ = get_qpoints_in_Brillouin_zone( self._rec_lat, self._ir_qpoints ) qpoints_in_BZ = np.array( [q_set[0] for q_set in qpoint_set_in_BZ], dtype="double", order="C" ) self._ir_qpoints = qpoints_in_BZ def _set_ir_qpoints(self, rotations, is_time_reversal=True): grid_mapping_table, grid_address = get_stabilized_reciprocal_mesh( self._mesh, rotations, is_shift=self._is_shift, is_time_reversal=is_time_reversal, is_dense=True, ) # uintp to int_ grid_mapping_table = np.array(grid_mapping_table, dtype="int_") # Currently 'intc', but will be 'int_' in next major version. if int(__version__.split(".")[0]) < 3: dtype = "intc" else: dtype = "int_" if self._fit_in_BZ: grid_address, _ = relocate_BZ_grid_address( grid_address, self._mesh, self._rec_lat, is_shift=self._is_shift, is_dense=True, ) self._grid_address = np.array( grid_address[: np.prod(self._mesh)], dtype=dtype, order="C" ) else: self._grid_address = np.array(grid_address, dtype=dtype, order="C") (self._ir_grid_points, self._ir_weights) = extract_ir_grid_points( grid_mapping_table ) shift = np.array(self._is_shift) * 0.5 self._ir_qpoints = np.array( (self._grid_address[self._ir_grid_points] + shift) / self._mesh, dtype="double", order="C", ) self._grid_mapping_table = grid_mapping_table class GeneralizedRegularGridPoints: """Generalized regular grid points. Method strategy in suggest mode ------------------------------- 1. Create conventional unit cell using spglib. 2. Sample regular grid points for the conventional unit cell (mesh_numbers) 3. Transformation matrix from primitive to conventinal unit cell (inv_pmat) 4. Get supercell multiplicities (mesh_numbers) from the conventional unit cell considering the lattice shape. 5. mmat = (inv_pmat * mesh_numbers).T, which is related to the transformation from primitive cell to supercell. 6. D = P.mmat.Q, where D = diag([n1, n2, n3]) 7. Grid points for primitive cell are [np.dot(Q, g) for g in ndindex((n1, n2, n3))]. Method strategy in non-suggest mode ----------------------------------- 1. Find symmetry operations 2. Determine point group and transformation matrix (tmat) from input cell 3. Get supercell multiplicities (mesh_numbers) from the transformed cell considering the lattice shape. 4. mmat = (tmat * mesh_numbers).T 5. D = P.mmat.Q, where D = diag([n1, n2, n3]) 6. Grid points for primitive cell are [np.dot(Q, g) for g in ndindex((n1, n2, n3))]. Attributes ---------- grid_address : ndarray Grid addresses in integers. shape=(num_grid_points, 3), dtype='int_', order='C' qpoints : ndarray q-points with respect to basis vectors of input or standardized primitive cell. shape=(num_grid_points, 3), dtype='double', order='C' grid_matrix : ndarray Grid generating matrix. shape=(3,3), dtype='int_', order='C' matrix_to_primitive : ndarray or None None when ``suggest`` is False. Otherwise, transformation matrix from input cell to the suggested primitive cell. shape=(3,3), dtype='double', order='C' snf : SNF3x3 SNF3x3 instance of grid generating matrix. """ def __init__( self, cell, length, suggest=True, is_time_reversal=True, x_fastest=True, symprec=1e-5, ): """Init method. Parameters ---------- cell : PhonopyAtoms Input cell. length : float Length having the unit of direct space length. suggest : bool, optional, default True With True, a standardized primitive cell is suggested and the grids are generated for it. With False, input cell is used. is_time_reversal: bool, optional, default True Time reversal symmetry is considered in symmetry search. By this, inversion symmetry is always included. x_fastest : bool, optional, default=True In grid generation, [[x, y, z], ...], x runs fastest when True, otherwise z runs fastest. """ self._cell = cell self._length = length self._suggest = suggest self._is_time_reversal = is_time_reversal self._x_fastest = x_fastest self._grid_address = None self._snf = None self._transformation_matrix = None self._grid_matrix = None self._reciprocal_operations = None self._prepare(cell, length, symprec) self._generate_grid_points() self._generate_q_points() self._reciprocal_operations = get_reciprocal_operations( self._sym_dataset["rotations"], self._transformation_matrix, self._snf.D, self._snf.Q, is_time_reversal=self._is_time_reversal, ) @property def grid_address(self): """Return all grid point addresses.""" return self._grid_address @property def qpoints(self): """Return all q-points.""" return self._qpoints @property def grid_matrix(self): """Return grid generating matrix.""" return self._grid_matrix @property def transformation_matrix(self): """Return transformation matrix.""" return self._transformation_matrix @property def snf(self): """Return SNF3x3 instance of grid generating matrix.""" return self._snf @property def mesh_numbers(self): """Return mesh numbers for reciprocal conventional unit cell.""" return self._mesh_numbers @property def reciprocal_operations(self): """Return reciprocal point group operations.""" return self._reciprocal_operations def _prepare(self, cell, length, symprec): """Define grid generating matrix and run the SNF.""" self._sym_dataset = get_symmetry_dataset(cell.totuple(), symprec=symprec) if self._suggest: self._set_grid_matrix_by_std_primitive_cell(cell, length) else: self._set_grid_matrix_by_input_cell(cell, length) self._snf = SNF3x3(self._grid_matrix) self._snf.run() def _set_grid_matrix_by_std_primitive_cell(self, cell, length): """Grid generating matrix based on standeardized primitive cell.""" tmat = self._sym_dataset["transformation_matrix"] centring = self._sym_dataset["international"][0] pmat = get_primitive_matrix_by_centring(centring) conv_lat = np.dot(np.linalg.inv(tmat).T, cell.cell) num_cells = np.prod(length2mesh(length, conv_lat)) self._mesh_numbers = estimate_supercell_matrix( self._sym_dataset, max_num_atoms=num_cells * len(self._sym_dataset["std_types"]), ) inv_pmat = np.linalg.inv(pmat) inv_pmat_int = np.rint(inv_pmat).astype(int) assert (np.abs(inv_pmat - inv_pmat_int) < 1e-5).all() # transpose in reciprocal space self._grid_matrix = np.array( (inv_pmat_int * self._mesh_numbers).T, dtype="int_", order="C" ) # From input lattice to the primitive lattice in real space self._transformation_matrix = np.array( np.dot(np.linalg.inv(tmat), pmat), dtype="double", order="C" ) def _set_grid_matrix_by_input_cell(self, input_cell, length): """Grid generating matrix based on input cell.""" pointgroup = get_pointgroup(self._sym_dataset["rotations"]) # tmat: From input lattice to point group preserving lattice tmat = pointgroup[2] lattice = np.dot(input_cell.cell.T, tmat).T num_cells = np.prod(length2mesh(length, lattice)) self._mesh_numbers = estimate_supercell_matrix_from_pointgroup( pointgroup[1], lattice, num_cells ) # transpose in reciprocal space self._grid_matrix = np.array( np.multiply(tmat, self._mesh_numbers).T, dtype="int_", order="C" ) self._transformation_matrix = np.eye(3, dtype="double", order="C") def _generate_grid_points(self): d = np.diagonal(self._snf.D) if self._x_fastest: # x runs fastest. z, y, x = np.meshgrid(range(d[2]), range(d[1]), range(d[0]), indexing="ij") else: # z runs fastest. x, y, z = np.meshgrid(range(d[0]), range(d[1]), range(d[2]), indexing="ij") self._grid_address = np.array( np.c_[x.ravel(), y.ravel(), z.ravel()], dtype="int_", order="C" ) def _generate_q_points(self): D_inv = np.linalg.inv(self._snf.D) qpoints = np.dot(self._grid_address, np.dot(self._snf.Q, D_inv).T) qpoints -= np.rint(qpoints) self._qpoints = qpoints def get_reciprocal_operations( rotations, transformation_matrix, D, Q, is_time_reversal=True ): """Generate reciprocal rotation matrices. Collect unique real space rotation matrices and transpose them. When is_time_reversal=True, inversion is added if it is not in the list of the rotation matrices. Parameters ---------- rotations : ndarray Rotation matrices in real space. x' = Rx. shape=(rotations, 3, 3), dtype='int_' transformation_matrxi : array_like Transformation matrix of basis vectors in real space. Using this rotation matrices are transformed. D : array_like D of smith normal form 3x3. shape=(3, 3) Q : array_like Q of smith normal form 3x3. shape=(3, 3) is_time_reversal : bool When True, inversion operation is added. Returns ------- rotations_for_Q : ndarray Rotation matrices in reciprocal space. Grid points are sent by the symmetrically equivalent grid points as follows: g' = (R_Q g) % diagonal(D) shape=(rotations, 3, 3), dtype='int_', order='C' """ unique_rots = [] tmat_inv = np.linalg.inv(transformation_matrix) for r in collect_unique_rotations(rotations): _r = similarity_transformation(tmat_inv, r) _r_int = np.rint(_r).astype(int) assert (np.abs(_r - _r_int) < 1e-5).all() unique_rots.append(_r_int) ptg_ops, rec_ops = get_pointgroup_operations( unique_rots, is_time_reversal=is_time_reversal ) Q_inv = np.linalg.inv(Q) rec_ops_Q = [] for r in rec_ops: _r = similarity_transformation(Q_inv, r) _r = similarity_transformation(D, _r) _r_int = np.rint(_r).astype(int) assert (np.abs(_r - _r_int) < 1e-5).all() assert abs(determinant(_r_int)) == 1 rec_ops_Q.append(_r_int) return np.array(rec_ops_Q, dtype="int_", order="C") phonopy-2.13.1/phonopy/structure/snf.py000066400000000000000000000254111420207747400202000ustar00rootroot00000000000000"""Calculation of Smith normal form of 3x3 matrix.""" # Copyright (C) 2020 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np # # Smith normal form for 3x3 integer matrix # This code is maintained at https://github.com/atztogo/snf3x3. # class SNF3x3: """Smith normal form for 3x3 matrix. Input 3x3 interger matrix A is transformed to 3x3 diagonal interger matrix (D) by two 3x3 interger matrices P and Q, which is written as D = PAQ with abs(det(A)) = det(D), det(P) = 1, det(Q) = sgn(det(A)). The algorithm is implemented following https://en.wikipedia.org/wiki/Smith_normal_form, but the diagonal elements don't follow the rule of it. Usage ----- snf = SNF3x3(int_mat) snf.run() Attributes ---------- D, P, Q : ndarray These 3x3 interger matrices explained above. shape=(3, 3), dtype='intc' """ def __init__(self, A): """Init method. Parameters ---------- A : array_like 3x3 interger matrix. shape=(3, 3) """ self._A_orig = np.array(A, dtype="int_", order="C") self._A = np.array(A, dtype="int_", order="C") self._Ps = [] self._Qs = [] self._L = [] self._P = None self._Q = None self._D = None self._attempt = 0 def run(self): """Calculate SNF.""" for i in self: pass A = np.dot(self._P, np.dot(self._A_orig, self._Q)) assert (A == self._A).all() def __iter__(self): """Define iterator over calculation steps.""" return self def __next__(self): """Calculate an algorithm step.""" self._attempt += 1 if self._first(): if self._second(): self._finalize() raise StopIteration return self._attempt @property def A(self): """Return A of D = PAQ.""" return self._A @property def D(self): """Return D of D = PAQ.""" return self._D @property def P(self): """Return P of D = PAQ.""" return self._P @property def Q(self): """Return Q of D = PAQ.""" return self._Q def _first(self): self._first_one_loop() A = self._A if A[1, 0] == 0 and A[2, 0] == 0: return True elif A[1, 0] % A[0, 0] == 0 and A[2, 0] % A[0, 0] == 0: self._first_finalize() self._Ps += self._L self._L = [] return True else: return False def _first_one_loop(self): self._first_column() self._Ps += self._L self._L = [] self._A[:] = self._A.T self._first_column() self._Qs += self._L self._L = [] self._A[:] = self._A.T def _first_column(self): i = self._search_first_pivot() if i > 0: self._swap_rows(0, i) if i < 0: raise RuntimeError("Determinant is 0.") if self._A[1, 0] != 0: self._zero_first_column(1) if self._A[2, 0] != 0: self._zero_first_column(2) def _zero_first_column(self, j): A = self._A r, s, t = xgcd([A[0, 0], A[j, 0]]) self._set_zero(0, j, A[0, 0], A[j, 0], r, s, t) def _search_first_pivot(self): for i in range(3): # column index if self._A[i, 0] != 0: return i return -1 def _first_finalize(self): """Set zeros along the first colomn except for A[0, 0]. This is possible only when A[1,0] and A[2,0] are dividable by A[0,0]. """ A = self._A L = np.eye(3, dtype="int_") L[1, 0] = -A[1, 0] // A[0, 0] L[2, 0] = -A[2, 0] // A[0, 0] self._L.append(L.copy()) self._A[:] = np.dot(L, self._A) def _second(self): """Find Smith normal form for Right-low 2x2 matrix.""" self._second_one_loop() A = self._A if A[2, 1] == 0: return True elif A[2, 1] % A[1, 1] == 0: self._second_finalize() self._Ps += self._L self._L = [] return True else: return False def _second_one_loop(self): self._second_column() self._Ps += self._L self._L = [] self._A[:] = self._A.T self._second_column() self._Qs += self._L self._L = [] self._A[:] = self._A.T def _second_column(self): """Right-low 2x2 matrix. Assume elements in first row and column are all zero except for A[0,0]. """ if self._A[1, 1] == 0 and self._A[2, 1] != 0: self._swap_rows(1, 2) if self._A[2, 1] != 0: self._zero_second_column() def _zero_second_column(self): A = self._A r, s, t = xgcd([A[1, 1], A[2, 1]]) self._set_zero(1, 2, A[1, 1], A[2, 1], r, s, t) def _second_finalize(self): """Set zero at A[2, 1]. This is possible only when A[2,1] is dividable by A[1,1]. """ A = self._A L = np.eye(3, dtype="int_") L[2, 1] = -A[2, 1] // A[1, 1] self._L.append(L.copy()) self._A[:] = np.dot(L, self._A) def _finalize(self): for i in range(3): if self._A[i, i] < 0: self._flip_sign_row(i) self._Ps += self._L self._L = [] self._finalize_sort() self._finalize_disturb(0, 1) self._first() self._finalize_sort() self._finalize_disturb(1, 2) self._second() self._set_PQ() def _finalize_sort(self): if self._A[0, 0] > self._A[1, 1]: self._swap_diag_elems(0, 1) if self._A[1, 1] > self._A[2, 2]: self._swap_diag_elems(1, 2) if self._A[0, 0] > self._A[1, 1]: self._swap_diag_elems(0, 1) def _finalize_disturb(self, i, j): if self._A[j, j] % self._A[i, i] != 0: self._A[:] = self._A.T self._disturb_rows(i, j) self._Qs += self._L self._L = [] self._A[:] = self._A.T def _disturb_rows(self, i, j): L = np.eye(3, dtype="int_") L[i, i] = 1 L[i, j] = 1 L[j, i] = 0 L[j, j] = 1 self._L.append(L.copy()) self._A[:] = np.dot(L, self._A) def _swap_diag_elems(self, i, j): self._swap_rows(i, j) self._Ps += self._L self._L = [] self._A[:] = self._A.T self._swap_rows(i, j) self._Qs += self._L self._L = [] self._A[:] = self._A.T def _swap_rows(self, i, j): """Swap i and j rows. As the side effect, determinant flips. """ L = np.eye(3, dtype="int_") L[i, i] = 0 L[j, j] = 0 L[i, j] = 1 L[j, i] = 1 self._L.append(L.copy()) self._A[:] = np.dot(L, self._A) def _flip_sign_row(self, i): """Multiply -1 for all elements in row.""" L = np.eye(3, dtype="int_") L[i, i] = -1 self._L.append(L.copy()) self._A[:] = np.dot(L, self._A) def _set_zero(self, i, j, a, b, r, s, t): """Let A[i, j] be zero based on Bezout's identity. [ii ij] [ji jj] is a (k,k) minor of original 3x3 matrix. """ L = np.eye(3, dtype="int_") L[i, i] = s L[i, j] = t L[j, i] = -b // r L[j, j] = a // r self._L.append(L.copy()) self._A[:] = np.dot(L, self._A) def _set_PQ(self): P = np.eye(3, dtype="int_") for _P in self._Ps: P = np.dot(_P, P) Q = np.eye(3, dtype="int_") for _Q in self._Qs: Q = np.dot(Q, _Q.T) if self._det(P) < 0: P *= -1 Q *= -1 self._P = P self._Q = Q self._D = self._A.copy() def _det(self, m): return ( m[0, 0] * (m[1, 1] * m[2, 2] - m[1, 2] * m[2, 1]) + m[0, 1] * (m[1, 2] * m[2, 0] - m[1, 0] * m[2, 2]) + m[0, 2] * (m[1, 0] * m[2, 1] - m[1, 1] * m[2, 0]) ) def xgcd(vals): """Calculate extended greatest commond divisor.""" _xgcd = Xgcd(vals) return _xgcd.run() class Xgcd: """Class to implement extended Euclidean algorithm.""" def __init__(self, vals): """Init method.""" self._vals = np.array(vals, dtype="intc") def run(self): """Calculate extended GCD.""" r0, r1 = self._vals s0 = 1 s1 = 0 t0 = 0 t1 = 1 for i in range(1000): r0, r1, s0, s1, t0, t1 = self._step(r0, r1, s0, s1, t0, t1) if r1 == 0: break assert r0 == self._vals[0] * s0 + self._vals[1] * t0 self._rst = np.array([r0, s0, t0], dtype="intc") return self._rst def _step(self, r0, r1, s0, s1, t0, t1): q, m = divmod(r0, r1) if m < 0: if r1 > 0: m += r1 q -= 1 if r1 < 0: m -= r1 q += 1 r2 = m s2 = s0 - q * s1 t2 = t0 - q * t1 return r1, r2, s1, s2, t1, t2 def __str__(self): """Show GCD relation.""" v = self._vals r, s, t = self._rst return "%d = %d * (%d) + %d * (%d)" % (r, v[0], s, v[1], t) phonopy-2.13.1/phonopy/structure/symmetry.py000066400000000000000000000543101420207747400213030ustar00rootroot00000000000000"""Crystal symmetry routines.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings import numpy as np import spglib from phonopy.harmonic.force_constants import similarity_transformation from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import ( compute_all_sg_permutations, get_primitive, get_supercell, ) class Symmetry: """Class to find and store crystal symmetry information.""" def __init__(self, cell: PhonopyAtoms, symprec=1e-5, is_symmetry=True): """Init method.""" self._cell = cell self._symprec = symprec self._symmetry_operations = None self._international_table = None self._dataset = None self._wyckoff_letters = None self._map_atoms = None self._atomic_permutations = None self._pointgroup_operations = None self._pointgroup = None self._independent_atoms = None self._map_operations = None magmom = cell.magnetic_moments if isinstance(magmom, np.ndarray): if (magmom < symprec).all(): magmom = None if not is_symmetry: self._set_nosym() elif magmom is None: self._set_symmetry_dataset() else: self._set_symmetry_operations_with_magmoms() ( self._pointgroup_operations, self._reciprocal_operations, ) = get_pointgroup_operations(self._symmetry_operations["rotations"]) ptg_symbol = spglib.get_pointgroup(self._pointgroup_operations)[0] self._pointgroup = ptg_symbol.strip() self._set_atomic_permutations() self._set_independent_atoms() self._map_operations = self._get_map_operations_from_permutations() @property def symmetry_operations(self): """Return symmetry operations. Returns ------- dict 'rotations': ndarray Matrix parts. shape(num_operations, 3, 3), dtype='intc', 'translations': ndarray Vector parts. shape(num_operations, 3), dtype='double', """ return self._symmetry_operations def get_symmetry_operations(self): """Return symmetry operations.""" warnings.warn( "Symmetry.get_symmetry_operations() is deprecated." "Use symmetry_operations attribute.", DeprecationWarning, ) return self.symmetry_operations def get_symmetry_operation(self, operation_number): """Return one symmetry operation.""" operation = self._symmetry_operations return { "rotations": operation["rotations"][operation_number], "translations": operation["translations"][operation_number], } @property def pointgroup_operations(self): """Return crystallographic point group operations.""" return self._pointgroup_operations def get_pointgroup_operations(self): """Return crystallographic point group operations.""" warnings.warn( "Symmetry.get_pointgroup_operations() is deprecated." "Use pointgroup_operations attribute.", DeprecationWarning, ) return self.pointgroup_operations @property def pointgroup_symbol(self): """Return symbol of crystallographic point group.""" return self._pointgroup def get_pointgroup(self): """Return symbol of crystallographic point group.""" warnings.warn( "Symmetry.get_pointgroup() is deprecated." "Use pointgroup_symbol attribute.", DeprecationWarning, ) return self._pointgroup def get_international_table(self): """Return international symbol of space group.""" return self._international_table def get_Wyckoff_letters(self): """Return Wycloff letters.""" return self._wyckoff_letters @property def dataset(self): """Return spglib dataset. This is raw data of symmetry. """ return self._dataset def get_dataset(self): """Return spglib dataset.""" warnings.warn( "Symmetry.get_dataset() is deprecated." "Use dataset attribute.", DeprecationWarning, ) return self.dataset def get_independent_atoms(self): """Return symmetrically unique atoms.""" return self._independent_atoms def get_map_atoms(self): """Return equivalent_atoms of spglib dataset. Returns ------- spglib_dataset["equivalent_atoms"] e.g., [0, 0, 0, 0, 4, 4, 4, 4] """ return self._map_atoms def get_map_operations(self): """Return symmetry operation indices that map to respective equivalent atoms. Returns ------- operations : ndarray Indices of symmetry operations that sent atoms to respective equivalent atoms. For each atom, only one of those symmetry operations is stored. When all symmetry mapping information is needed, ``atomic_permulations`` is used. shape=(atoms,), dtype='intc' """ return self._map_operations def get_site_symmetry(self, atom_number): """Return matrix parts of site symmetry operations.""" positions = self._cell.scaled_positions lattice = self._cell.cell rotations = self._symmetry_operations["rotations"] translations = self._symmetry_operations["translations"] return self._get_site_symmetry( atom_number, lattice, positions, rotations, translations, self._symprec ) @property def tolerance(self): """Return symmetry tolerance.""" return self._symprec def get_symmetry_tolerance(self): """Return symmetry tolerance.""" warnings.warn( "Symmetry.get_symmetry_tolerance() is deprecated." "Use tolerance attribute instead.", DeprecationWarning, ) return self.tolerance @property def reciprocal_operations(self): """Return reciprocal space point group operations. Definition of operation: q' = Rq This is transpose of that shown in ITA (q' = qR). """ return self._reciprocal_operations def get_reciprocal_operations(self): """Return reciprocal space point group operations.""" warnings.warn( "Symmetry.get_reciprocal_operations() is deprecated." "Use reciprocal_operations attribute instead.", DeprecationWarning, ) return self.reciprocal_operations @property def atomic_permutations(self): """Return atomic index permutations by space group operations. shape=(operations, positions) See compute_all_sg_permutations. """ return self._atomic_permutations def get_atomic_permutations(self): """Return atomic index permutations by space group operations.""" warnings.warn( "Symmetry.get_atomic_permutations() is deprecated." "Use atomic_permutations attribute instead.", DeprecationWarning, ) return self.atomic_permutations def _set_atomic_permutations(self): positions = self._cell.scaled_positions lattice = np.array(self._cell.cell.T, dtype="double", order="C") rotations = self._symmetry_operations["rotations"] translations = self._symmetry_operations["translations"] self._atomic_permutations = compute_all_sg_permutations( positions, # scaled positions rotations, # scaled translations, # scaled lattice, # column vectors self._symprec, ) def _get_site_symmetry( self, atom_number, lattice, positions, rotations, translations, symprec ): pos = positions[atom_number] site_symmetries = [] for r, t in zip(rotations, translations): rot_pos = np.dot(pos, r.T) + t diff = pos - rot_pos diff -= np.rint(diff) diff = np.dot(diff, lattice) if np.linalg.norm(diff) < symprec: site_symmetries.append(r) return np.array(site_symmetries, dtype="intc") def _set_symmetry_dataset(self): self._dataset = spglib.get_symmetry_dataset(self._cell.totuple(), self._symprec) self._symmetry_operations = { "rotations": self._dataset["rotations"], "translations": self._dataset["translations"], } self._international_table = "%s (%d)" % ( self._dataset["international"], self._dataset["number"], ) self._wyckoff_letters = self._dataset["wyckoffs"] self._map_atoms = self._dataset["equivalent_atoms"] def _set_symmetry_operations_with_magmoms(self): self._symmetry_operations = spglib.get_symmetry( self._cell.totuple(), symprec=self._symprec ) self._map_atoms = self._symmetry_operations["equivalent_atoms"] def _set_independent_atoms(self): indep_atoms = [] for i, atom_map in enumerate(self._map_atoms): if i == atom_map: indep_atoms.append(i) self._independent_atoms = np.array(indep_atoms, dtype="intc") def _set_map_operations(self): warnings.warn( "Symmetry._set_map_operations is deprecated." "This was replaced by " "_get_map_operations_from_permutations.", DeprecationWarning, ) ops = self._symmetry_operations pos = self._cell.scaled_positions lattice = self._cell.cell map_operations = np.zeros(len(pos), dtype="intc") for i, eq_atom in enumerate(self._map_atoms): for j, (r, t) in enumerate(zip(ops["rotations"], ops["translations"])): diff = np.dot(pos[i], r.T) + t - pos[eq_atom] diff -= np.rint(diff) dist = np.linalg.norm(np.dot(diff, lattice)) if dist < self._symprec: map_operations[i] = j break self._map_operations = map_operations def _get_map_operations_from_permutations(self): perm = self._atomic_permutations map_operations = np.zeros(perm.shape[1], dtype="intc") for i, eq_atom in enumerate(self._map_atoms): match = np.where(perm[:, i] == eq_atom)[0] assert len(match) != 0 map_operations[i] = match[0] return map_operations def _set_nosym(self): translations = [] rotations = [] if "get_supercell_to_unitcell_map" in dir(self._cell): s2u_map = self._cell.s2u_map positions = self._cell.scaled_positions for i, j in enumerate(s2u_map): if j == 0: ipos0 = i break for i, p in zip(s2u_map, positions): if i == 0: trans = p - positions[ipos0] trans -= np.floor(trans) translations.append(trans) rotations.append(np.eye(3, dtype="intc")) self._map_atoms = s2u_map else: rotations.append(np.eye(3, dtype="intc")) translations.append(np.zeros(3, dtype="double")) self._map_atoms = range(len(self._cell)) self._symmetry_operations = { "rotations": np.array(rotations, dtype="intc"), "translations": np.array(translations, dtype="double"), } self._international_table = "P1 (1)" self._wyckoff_letters = ["a"] * len(self._cell) def get_pointgroup_operations(rotations, is_time_reversal=True): """Return direct and reciprocal point group operations.""" ptg_ops = collect_unique_rotations(rotations) reciprocal_rotations = [rot.T for rot in ptg_ops] if is_time_reversal: exist_r_inv = False for rot in ptg_ops: if (rot == -np.eye(3, dtype="intc")).all(): exist_r_inv = True break if not exist_r_inv: reciprocal_rotations += [-rot.T for rot in ptg_ops] return ( np.array(ptg_ops, dtype="intc"), np.array(reciprocal_rotations, dtype="intc"), ) def collect_unique_rotations(rotations): """Collect unique rotations in input rotation matrices.""" ptg_ops = [] for rot in rotations: is_same = False for tmp_rot in ptg_ops: if (tmp_rot == rot).all(): is_same = True break if not is_same: ptg_ops.append(rot) return ptg_ops def get_lattice_vector_equivalence(point_symmetry): """Return (b==c, c==a, a==b).""" # primitive_vectors: column vectors equivalence = [False, False, False] for r in point_symmetry: if (np.abs(r[:, 0]) == [0, 1, 0]).all(): equivalence[2] = True if (np.abs(r[:, 0]) == [0, 0, 1]).all(): equivalence[1] = True if (np.abs(r[:, 1]) == [1, 0, 0]).all(): equivalence[2] = True if (np.abs(r[:, 1]) == [0, 0, 1]).all(): equivalence[0] = True if (np.abs(r[:, 2]) == [1, 0, 0]).all(): equivalence[1] = True if (np.abs(r[:, 2]) == [0, 1, 0]).all(): equivalence[0] = True return equivalence def elaborate_borns_and_epsilon( ucell, borns, epsilon, primitive_matrix=None, supercell_matrix=None, is_symmetry=True, symmetrize_tensors=False, symprec=1e-5, ): """Symmetrize Born effective charges and dielectric constants. Born effective charges of symmetrically independent atoms for primitive cell are extracted. Parameters ---------- ucell : PhonopyAtoms Unit cell structure borns : array_like Born effective charges of ucell epsilon : array_like Dielectric constant tensor Returns ------- ndarray Born effective charges of symmetrically independent atoms in primitive cell Dielectric constant ndarray Atomic index mapping table from supercell to primitive cell of independent atoms Raises ------ AssertionError Inconsistency of number of atoms or Born effective charges. Warning ------- Broken symmetry of Born effective charges """ assert len(borns) == len(ucell), "num_atom %d != len(borns) %d" % ( len(ucell), len(borns), ) if symmetrize_tensors: borns_, epsilon_ = symmetrize_borns_and_epsilon( borns, epsilon, ucell, symprec=symprec, is_symmetry=is_symmetry ) else: borns_ = borns epsilon_ = epsilon indeps_in_supercell, indeps_in_unitcell = _extract_independent_atoms( ucell, primitive_matrix=primitive_matrix, supercell_matrix=supercell_matrix, is_symmetry=is_symmetry, symprec=symprec, ) return borns_[indeps_in_unitcell].copy(), epsilon_, indeps_in_supercell def symmetrize_borns_and_epsilon( borns, epsilon, ucell, primitive_matrix=None, primitive=None, supercell_matrix=None, symprec=1e-5, is_symmetry=True, ): """Symmetrize Born effective charges and dielectric tensor. Parameters ---------- borns: array_like Born effective charges. shape=(unitcell_atoms, 3, 3) dtype='double' epsilon: array_like Dielectric constant shape=(3, 3) dtype='double' ucell: PhonopyAtoms Unit cell primitive_matrix: array_like, optional Primitive matrix. This is used to select Born effective charges in primitive cell. If None (default), Born effective charges in unit cell are returned. shape=(3, 3) dtype='double' primitive : PhonopyAtoms This is an alternative of giving primitive_matrix (Mp). Mp is given as Mp = (a_u, b_u, c_u)^-1 * (a_p, b_p, c_p). In addition, the order of atoms is alined to those of atoms in this primitive cell for Born effective charges. No rigid rotation of crystal structure is assumed. supercell_matrix: array_like, optional Supercell matrix. This is used to select Born effective charges in **primitive cell**. Supercell matrix is needed because primitive cell is created first creating supercell from unit cell, then the primitive cell is created from the supercell. If None (defautl), 1x1x1 supercell is created. shape=(3, 3) dtype='int' symprec: float, optional Symmetry tolerance. Default is 1e-5 is_symmetry: bool, optinal By setting False, symmetrization can be switched off. Default is True. """ lattice = ucell.cell u_sym = Symmetry(ucell, is_symmetry=is_symmetry, symprec=symprec) rotations = u_sym.symmetry_operations["rotations"] translations = u_sym.symmetry_operations["translations"] ptg_ops = u_sym.pointgroup_operations epsilon_ = _symmetrize_2nd_rank_tensor(epsilon, ptg_ops, lattice) borns_ = _take_average_of_borns(borns, rotations, translations, ucell, symprec) if (abs(borns - borns_) > 0.1).any(): lines = [ "Symmetry of Born effective charge is largely broken. " "The difference is:", "%s" % (borns - borns_), ] import warnings warnings.warn("\n".join(lines)) if primitive_matrix is None and primitive is None: return borns_, epsilon_ else: if primitive is not None: pmat = np.dot(np.linalg.inv(ucell.cell.T), primitive.cell.T) else: pmat = primitive_matrix scell, pcell = _get_supercell_and_primitive( ucell, primitive_matrix=pmat, supercell_matrix=supercell_matrix, symprec=symprec, ) idx = [scell.u2u_map[i] for i in scell.s2u_map[pcell.p2s_map]] borns_in_prim = borns_[idx].copy() if primitive is None: return borns_in_prim, epsilon_ else: idx2 = _get_mapping_between_cells(pcell, primitive) return borns_in_prim[idx2].copy(), epsilon_ def _take_average_of_borns(borns, rotations, translations, cell, symprec): lattice = cell.cell positions = cell.scaled_positions borns_ = np.zeros_like(borns) for i in range(len(borns)): for r, t in zip(rotations, translations): diff = np.dot(positions, r.T) + t - positions[i] diff -= np.rint(diff) dist = np.sqrt(np.sum(np.dot(diff, lattice) ** 2, axis=1)) j = np.nonzero(dist < symprec)[0][0] r_cart = similarity_transformation(lattice.T, r) borns_[i] += similarity_transformation(r_cart, borns[j]) borns_[i] /= len(rotations) sum_born = borns_.sum(axis=0) / len(borns_) borns_ -= sum_born return borns_ def _get_mapping_between_cells(cell_from, cell_to, symprec=1e-5): indices = [] lattice = cell_from.cell pos_from = cell_from.scaled_positions for i, p_to in enumerate(cell_to.scaled_positions): diff = pos_from - p_to diff -= np.rint(diff) dist = np.sqrt(np.sum(np.dot(diff, lattice) ** 2, axis=1)) ids = np.nonzero(dist < symprec)[0] if len(ids) == 1: indices.append(ids[0]) else: msg = "Index matching didn't go well." raise RuntimeError(msg) return indices def _symmetrize_2nd_rank_tensor(tensor, symmetry_operations, lattice): sym_cart = [similarity_transformation(lattice.T, r) for r in symmetry_operations] sum_tensor = np.zeros_like(tensor) for sym in sym_cart: sum_tensor += similarity_transformation(sym, tensor) return sum_tensor / len(symmetry_operations) def _extract_independent_atoms( ucell, primitive_matrix=None, supercell_matrix=None, is_symmetry=True, symprec=1e-5 ): scell, pcell = _get_supercell_and_primitive( ucell, primitive_matrix=primitive_matrix, supercell_matrix=supercell_matrix, symprec=symprec, ) p_sym = Symmetry(pcell, is_symmetry=is_symmetry, symprec=symprec) s_indep_atoms = pcell.p2s_map[p_sym.get_independent_atoms()] u_indep_atoms = [scell.u2u_map[x] for x in s_indep_atoms] return s_indep_atoms, u_indep_atoms def _get_supercell_and_primitive( ucell, primitive_matrix=None, supercell_matrix=None, symprec=1e-5 ): if primitive_matrix is None: pmat = np.eye(3) else: pmat = primitive_matrix if supercell_matrix is None: smat = np.eye(3, dtype="intc") else: smat = supercell_matrix inv_smat = np.linalg.inv(smat) scell = get_supercell(ucell, smat, symprec=symprec) pcell = get_primitive(scell, np.dot(inv_smat, pmat), symprec=symprec) return scell, pcell phonopy-2.13.1/phonopy/structure/tetrahedron_method.py000066400000000000000000000467341420207747400233040ustar00rootroot00000000000000"""Core routine of linear tetrahedon method on regular grid.""" # Copyright (C) 2013 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import numpy as np try: import phonopy._phonopy as phonoc except ImportError: import sys print("Phonopy C-extension has to be built properly.") sys.exit(1) parallelepiped_vertices = np.array( [ [0, 0, 0], [1, 0, 0], [0, 1, 0], [1, 1, 0], [0, 0, 1], [1, 0, 1], [0, 1, 1], [1, 1, 1], ], dtype="int_", order="C", ) def get_tetrahedra_relative_grid_address(microzone_lattice): """Return relative (differences of) grid addresses from the central. Parameter --------- microzone_lattice : ndarray or list of list column vectors of parallel piped microzone lattice, i.e., microzone_lattice = np.linalg.inv(cell.get_cell()) / mesh """ relative_grid_address = np.zeros((24, 4, 3), dtype="int_", order="C") phonoc.tetrahedra_relative_grid_address( relative_grid_address, np.array(microzone_lattice, dtype="double", order="C") ) return relative_grid_address def get_all_tetrahedra_relative_grid_address(): """Return relative grid addresses dataset. This exists only for the test. """ relative_grid_address = np.zeros((4, 24, 4, 3), dtype="int_") phonoc.all_tetrahedra_relative_grid_address(relative_grid_address) return relative_grid_address def get_tetrahedra_integration_weight(omegas, tetrahedra_omegas, function="I"): """Return integration weights. Parameters ---------- omegas : float or list of float values Energy(s) at which the integration weight(s) are computed. tetrahedra_omegas : ndarray of list of list Energies at vertices of 24 tetrahedra shape=(24, 4) dytpe='double' function : str, 'I' or 'J' 'J' is for intetration and 'I' is for its derivative. """ if isinstance(omegas, float): return phonoc.tetrahedra_integration_weight( omegas, np.array(tetrahedra_omegas, dtype="double", order="C"), function ) else: integration_weights = np.zeros(len(omegas), dtype="double") phonoc.tetrahedra_integration_weight_at_omegas( integration_weights, np.array(omegas, dtype="double"), np.array(tetrahedra_omegas, dtype="double", order="C"), function, ) return integration_weights class TetrahedronMethod: """Class to perform linear tetrahedron method on regular grid locally.""" def __init__(self, primitive_vectors=None, mesh=None, lang="C"): """Init method. Parameters ---------- primitive_vectors : ndarray a, b, c in column vectors. shape=(3, 3) mesh : array_like Mesh numbers. """ if mesh is None: mesh = [1, 1, 1] if primitive_vectors is None: self._primitive_vectors = None else: self._primitive_vectors = ( np.array(primitive_vectors, dtype="double", order="C") / mesh ) self._lang = lang self._vertices = None self._relative_grid_addresses = None self._central_indices = None self._tetrahedra_omegas = None self._sort_indices = None self._omegas = None self._set_relative_grid_addresses() self._integration_weight = None def run(self, omegas, value="I"): """Perform tetrahedron method. Parameters ---------- value : str of "I" or "J" "I": Imaginary part (delta function). "J": Integral function of imaginary part. """ if self._lang == "C": self._run_c(omegas, value=value) else: self._run_py(omegas, value=value) def get_tetrahedra(self): """Return relative grid addresses at vertices of tetrahedra.""" return self._relative_grid_addresses def get_unique_tetrahedra_vertices(self): """Return unique grid indices in neighboring tetrahedra.""" unique_vertices = [] for adrs in self._relative_grid_addresses.reshape(-1, 3): found = False for uadrs in unique_vertices: if (uadrs == adrs).all(): found = True break if not found: unique_vertices.append(adrs) return np.array(unique_vertices, dtype="int_", order="C") def set_tetrahedra_omegas(self, tetrahedra_omegas): """Set values on vertices of tetrahedra. tetrahedra_omegas: (24, 4) omegas at self._relative_grid_addresses """ self._tetrahedra_omegas = tetrahedra_omegas def get_integration_weight(self): """Return integration weights.""" return self._integration_weight def _run_c(self, omegas, value="I"): self._integration_weight = get_tetrahedra_integration_weight( omegas, self._tetrahedra_omegas, function=value ) def _run_py(self, omegas, value="I"): if isinstance(omegas, float) or isinstance(omegas, int): iw = self._get_integration_weight_py(omegas, value=value) else: iw = np.zeros(len(omegas), dtype="double") for i, omega in enumerate(omegas): iw[i] = self._get_integration_weight_py(omega, value=value) self._integration_weight = iw def _get_integration_weight_py(self, omega, value="I"): if value == "I": IJ = self._I gn = self._g else: IJ = self._J gn = self._n self._sort_indices = np.argsort(self._tetrahedra_omegas, axis=1) sum_value = 0.0 self._omega = omega for omegas, indices, ci in zip( self._tetrahedra_omegas, self._sort_indices, self._central_indices ): self._vertices_omegas = omegas[indices] # i_where = np.where(omega < self._vertices_omegas)[0] # if len(i_where): # i = i_where[0] # else: # i = 4 v = self._vertices_omegas if omega < v[0]: sum_value += IJ(0, np.where(indices == ci)[0][0]) * gn(0) elif v[0] < omega and omega < v[1]: sum_value += IJ(1, np.where(indices == ci)[0][0]) * gn(1) elif v[1] < omega and omega < v[2]: sum_value += IJ(2, np.where(indices == ci)[0][0]) * gn(2) elif v[2] < omega and omega < v[3]: sum_value += IJ(3, np.where(indices == ci)[0][0]) * gn(3) elif v[3] < omega: sum_value += IJ(4, np.where(indices == ci)[0][0]) * gn(4) return sum_value / 6 def _create_tetrahedra(self): # # 6-------7 # /| /| # / | / | # 4-------5 | # | 2----|--3 # | / | / # |/ |/ # 0-------1 # # i: vec neighbours # 0: O 1, 2, 4 # 1: a 0, 3, 5 # 2: b 0, 3, 6 # 3: a + b 1, 2, 7 # 4: c 0, 5, 6 # 5: c + a 1, 4, 7 # 6: c + b 2, 4, 7 # 7: c + a + b 3, 5, 6 a, b, c = self._primitive_vectors.T diag_vecs = np.array( [a + b + c, -a + b + c, a - b + c, a + b - c] # 0-7 # 1-6 # 2-5 ) # 3-4 shortest_index = np.argmin(np.sum(diag_vecs ** 2, axis=1)) # vertices = [np.zeros(3), a, b, a + b, c, c + a, c + b, c + a + b] if shortest_index == 0: pairs = ((1, 3), (1, 5), (2, 3), (2, 6), (4, 5), (4, 6)) tetras = np.sort([[0, 7] + list(x) for x in pairs]) elif shortest_index == 1: pairs = ((0, 2), (0, 4), (2, 3), (3, 7), (4, 5), (5, 7)) tetras = np.sort([[1, 6] + list(x) for x in pairs]) elif shortest_index == 2: pairs = ((0, 1), (0, 4), (1, 3), (3, 7), (4, 6), (6, 7)) tetras = np.sort([[2, 5] + list(x) for x in pairs]) elif shortest_index == 3: pairs = ((0, 1), (0, 2), (1, 5), (2, 6), (5, 7), (6, 7)) tetras = np.sort([[3, 4] + list(x) for x in pairs]) else: assert False self._vertices = tetras def _set_relative_grid_addresses(self): if self._lang == "C": rga = get_tetrahedra_relative_grid_address(self._primitive_vectors) self._relative_grid_addresses = rga else: self._create_tetrahedra() relative_grid_addresses = np.zeros((24, 4, 3), dtype="int_") central_indices = np.zeros(24, dtype="int_") pos = 0 for i in range(8): ppd_shifted = parallelepiped_vertices - parallelepiped_vertices[i] for tetra in self._vertices: if i in tetra: central_indices[pos] = np.where(tetra == i)[0][0] relative_grid_addresses[pos, :, :] = ppd_shifted[tetra] pos += 1 self._relative_grid_addresses = relative_grid_addresses self._central_indices = central_indices def _f(self, n, m): return (self._omega - self._vertices_omegas[m]) / ( self._vertices_omegas[n] - self._vertices_omegas[m] ) def _J(self, i, ci): if i == 0: return self._J_0() elif i == 1: if ci == 0: return self._J_10() elif ci == 1: return self._J_11() elif ci == 2: return self._J_12() elif ci == 3: return self._J_13() else: assert False elif i == 2: if ci == 0: return self._J_20() elif ci == 1: return self._J_21() elif ci == 2: return self._J_22() elif ci == 3: return self._J_23() else: assert False elif i == 3: if ci == 0: return self._J_30() elif ci == 1: return self._J_31() elif ci == 2: return self._J_32() elif ci == 3: return self._J_33() else: assert False elif i == 4: return self._J_4() else: assert False def _I(self, i, ci): if i == 0: return self._I_0() elif i == 1: if ci == 0: return self._I_10() elif ci == 1: return self._I_11() elif ci == 2: return self._I_12() elif ci == 3: return self._I_13() else: assert False elif i == 2: if ci == 0: return self._I_20() elif ci == 1: return self._I_21() elif ci == 2: return self._I_22() elif ci == 3: return self._I_23() else: assert False elif i == 3: if ci == 0: return self._I_30() elif ci == 1: return self._I_31() elif ci == 2: return self._I_32() elif ci == 3: return self._I_33() else: assert False elif i == 4: return self._I_4() else: assert False def _n(self, i): if i == 0: return self._n_0() elif i == 1: return self._n_1() elif i == 2: return self._n_2() elif i == 3: return self._n_3() elif i == 4: return self._n_4() else: assert False def _g(self, i): if i == 0: return self._g_0() elif i == 1: return self._g_1() elif i == 2: return self._g_2() elif i == 3: return self._g_3() elif i == 4: return self._g_4() else: assert False def _n_0(self): """n0. omega < omega1 """ return 0.0 def _n_1(self): """n1. omega1 < omega < omega2 """ return self._f(1, 0) * self._f(2, 0) * self._f(3, 0) def _n_2(self): """n2. omega2 < omega < omega3 """ return ( self._f(3, 1) * self._f(2, 1) + self._f(3, 0) * self._f(1, 3) * self._f(2, 1) + self._f(3, 0) * self._f(2, 0) * self._f(1, 2) ) def _n_3(self): """n3. omega2 < omega < omega3 """ return 1.0 - self._f(0, 3) * self._f(1, 3) * self._f(2, 3) def _n_4(self): """n4. omega4 < omega """ return 1.0 def _g_0(self): """g0. omega < omega1 """ return 0.0 def _g_1(self): """g1. omega1 < omega < omega2 """ # return 3 * self._n_1() / (self._omega - self._vertices_omegas[0]) return ( 3 * self._f(1, 0) * self._f(2, 0) / (self._vertices_omegas[3] - self._vertices_omegas[0]) ) def _g_2(self): """g2. omega2 < omega < omega3 """ return ( 3 / (self._vertices_omegas[3] - self._vertices_omegas[0]) * (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) ) def _g_3(self): """g3. omega3 < omega < omega4 """ # return 3 * (1.0 - self._n_3()) / (self._vertices_omegas[3] - self._omega) return ( 3 * self._f(1, 3) * self._f(2, 3) / (self._vertices_omegas[3] - self._vertices_omegas[0]) ) def _g_4(self): """g4. omega4 < omega """ return 0.0 def _J_0(self): return 0.0 def _J_10(self): return (1.0 + self._f(0, 1) + self._f(0, 2) + self._f(0, 3)) / 4 def _J_11(self): return self._f(1, 0) / 4 def _J_12(self): return self._f(2, 0) / 4 def _J_13(self): return self._f(3, 0) / 4 def _J_20(self): return ( ( self._f(3, 1) * self._f(2, 1) + self._f(3, 0) * self._f(1, 3) * self._f(2, 1) * (1.0 + self._f(0, 3)) + self._f(3, 0) * self._f(2, 0) * self._f(1, 2) * (1.0 + self._f(0, 3) + self._f(0, 2)) ) / 4 / self._n_2() ) def _J_21(self): return ( ( self._f(3, 1) * self._f(2, 1) * (1.0 + self._f(1, 3) + self._f(1, 2)) + self._f(3, 0) * self._f(1, 3) * self._f(2, 1) * (self._f(1, 3) + self._f(1, 2)) + self._f(3, 0) * self._f(2, 0) * self._f(1, 2) * self._f(1, 2) ) / 4 / self._n_2() ) def _J_22(self): return ( ( self._f(3, 1) * self._f(2, 1) * self._f(2, 1) + self._f(3, 0) * self._f(1, 3) * self._f(2, 1) * self._f(2, 1) + self._f(3, 0) * self._f(2, 0) * self._f(1, 2) * (self._f(2, 1) + self._f(2, 0)) ) / 4 / self._n_2() ) def _J_23(self): return ( ( self._f(3, 1) * self._f(2, 1) * self._f(3, 1) + self._f(3, 0) * self._f(1, 3) * self._f(2, 1) * (self._f(3, 1) + self._f(3, 0)) + self._f(3, 0) * self._f(2, 0) * self._f(1, 2) * self._f(3, 0) ) / 4 / self._n_2() ) def _J_30(self): return ( (1.0 - self._f(0, 3) ** 2 * self._f(1, 3) * self._f(2, 3)) / 4 / self._n_3() ) def _J_31(self): return ( (1.0 - self._f(0, 3) * self._f(1, 3) ** 2 * self._f(2, 3)) / 4 / self._n_3() ) def _J_32(self): return ( (1.0 - self._f(0, 3) * self._f(1, 3) * self._f(2, 3) ** 2) / 4 / self._n_3() ) def _J_33(self): return ( ( 1.0 - self._f(0, 3) * self._f(1, 3) * self._f(2, 3) * (1.0 + self._f(3, 0) + self._f(3, 1) + self._f(3, 2)) ) / 4 / self._n_3() ) def _J_4(self): return 0.25 def _I_0(self): return 0.0 def _I_10(self): return (self._f(0, 1) + self._f(0, 2) + self._f(0, 3)) / 3 def _I_11(self): return self._f(1, 0) / 3 def _I_12(self): return self._f(2, 0) / 3 def _I_13(self): return self._f(3, 0) / 3 def _I_20(self): return ( self._f(0, 3) + self._f(0, 2) * self._f(2, 0) * self._f(1, 2) / (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) ) / 3 def _I_21(self): return ( self._f(1, 2) + self._f(1, 3) ** 2 * self._f(2, 1) / (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) ) / 3 def _I_22(self): return ( self._f(2, 1) + self._f(2, 0) ** 2 * self._f(1, 2) / (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) ) / 3 def _I_23(self): return ( self._f(3, 0) + self._f(3, 1) * self._f(1, 3) * self._f(2, 1) / (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) ) / 3 def _I_30(self): return self._f(0, 3) / 3 def _I_31(self): return self._f(1, 3) / 3 def _I_32(self): return self._f(2, 3) / 3 def _I_33(self): return (self._f(3, 0) + self._f(3, 1) + self._f(3, 2)) / 3 def _I_4(self): return 0.0 phonopy-2.13.1/phonopy/unfolding/000077500000000000000000000000001420207747400167625ustar00rootroot00000000000000phonopy-2.13.1/phonopy/unfolding/__init__.py000066400000000000000000000031141420207747400210720ustar00rootroot00000000000000"""Band unfolding routines.""" # Copyright (C) 2019 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. phonopy-2.13.1/phonopy/unfolding/core.py000066400000000000000000000326771420207747400203030ustar00rootroot00000000000000"""Band unfolding calculation.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import warnings import numpy as np from phonopy import Phonopy from phonopy.harmonic.dynmat_to_fc import get_commensurate_points from phonopy.harmonic.force_constants import compact_fc_to_full_fc from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import get_supercell class Unfolding: """Calculation of a phonon unfolding method. Implementation of an unfolding method by P. B. Allen et al., Phys. Rev. B 87, 085322 (2013) T(r_i) in this implementation is defined as T(r_i) f(x) = f(x - r_i). The sign is opposite from that written in the Allen's paper. Bloch wave is defined in the same way for phase convention Psi_k(x + r) = exp(ikr) Psi_k(x). By these, sign of phase in Eq.(3) (Eq.(7) as well) is opposite. Vacancies are treated as atomic sites where no atoms exist. Interstitials are treated as atomic sites with the interstitial atoms in a specific virtual primitive cell, but the respective atomic sites in the other virtual primitive cells are set as vacancies. The unfolded band structure may be plotted as x (wave vector): qpoints y (frequency): frequencies z (intencity) : unfolding_weights Attributes ---------- unfolding_weights : ndarray Unfolding weights. shape=(qpoints in supercell, supercell atoms * 3), dtype='double', order='C' frequencies : ndarray Phonon frequencies at Gamma point of the supercell phonon. By unfolding, these are considered at the phonon frequencies at the specified qpoints but with the unfolding weights. shape=(qpoints in supercell, supercell atoms * 3), dtype='double', order='C' commensurate_points : ndarray Commensurate points corresponding to ``supercell_matrix``. shape=(N, 3), dtype='double', order='C' where N = det(supercell_matrix) """ def __init__( self, phonon, supercell_matrix, ideal_positions, atom_mapping, qpoints ): """Init method. Parameters ---------- phonon : Phonopy Phonopy object to be unfolded. supercell_matrix : array_like Matrix that represents the virtual primitive translation enforced inside the supercell. This works like an inverse primitive matrix. shape=(3, 3), dtype='intc' ideal_positions : array_like Positions of atomic sites in supercell. This corresponds to those in a set of virtual primitive cells in the supercell. shape=(3, 3), dtype='intc' atom_mapping : list Atomic index mapping from ``ideal_positions`` to supercell atoms in ``phonon``. The elements of this list are intergers for atoms and None for vacancies. qpoints : array_like q-points in reciprocal virtual-primitive-cell coordinates shape=(num_qpoints, 3), dtype='double' """ self._phonon = self._get_supercell_phonon(phonon) self._supercell_matrix = np.array(supercell_matrix, dtype="intc") self._ideal_positions = np.array(ideal_positions, dtype="double") self._qpoints_p = qpoints # in PBZ self._qpoints_s = self._get_qpoints_in_SBZ() # in SBZ self._symprec = self._phonon.symmetry.tolerance self._frequencies = None self._eigvecs = None # This may have anormal array shape. self._unfolding_weights = None self._q_count = None # As counter for iterator # Commensurate q-vectors in PBZ self._comm_points = get_commensurate_points(self._supercell_matrix) self._trans_s = None # in SC (see docstring in _set_translations) self._trans_p = None # in PC (see docstring in _set_translations) self._N = None self._set_translations() self._atom_mapping = None self._index_map_inv = None self._set_index_map(atom_mapping) def __iter__(self): """Define iterator over q-points.""" return self def run(self): """Calculate band unfolding at all q-points.""" self.prepare() for x in self: pass def __next__(self): """Calculate band unfolding at a q-point.""" if self._q_count == len(self._qpoints_s): self._eigvecs = None raise StopIteration self._solve_phonon() self._unfolding_weights[self._q_count] = self._get_unfolding_weights() self._q_count += 1 return self._unfolding_weights[self._q_count - 1] def prepare(self): """Set up calculation.""" self._q_count = 0 self._unfolding_weights = np.zeros( (len(self._qpoints_s), len(self._phonon.supercell) * 3), dtype="double" ) self._frequencies = np.zeros_like(self._unfolding_weights) @property def commensurate_points(self): """Return commensurate points. See details in Attributes. """ return self._comm_points def get_commensurate_points(self): """Return commensurate points.""" warnings.warn( "Unfolding.get_commensurate_points() is deprecated. " "Use commensurate_points attribute instaed.", DeprecationWarning, ) return self.commensurate_points @property def unfolding_weights(self): """Return unfolding weights. See details in Attributes. """ return self._unfolding_weights def get_unfolding_weights(self): """Return unfolding weights.""" warnings.warn( "Unfolding.get_unfolding_weights() is deprecated. " "Use unfolding_weights attribute instaed.", DeprecationWarning, ) return self.unfolding_weights @property def frequencies(self): """Return phonon frequencies. See details in Attributes. """ return self._frequencies def get_frequencies(self): """Return phonon frequencies.""" warnings.warn( "Unfolding.get_frequencies() is deprecated. " "Use frequencies attribute instaed.", DeprecationWarning, ) return self.frequencies def _get_qpoints_in_SBZ(self): qpoints = np.dot(self._qpoints_p, self._supercell_matrix) qpoints -= np.rint(qpoints) return qpoints def _set_translations(self): """Set primitive translations in supercell. _trans_s Translations with respect to supercell basis vectors _trans_p Translations with respect to primitive cell basis vectors _N Number of the translations = det(supercel_matrix) """ pcell = PhonopyAtoms( numbers=[1], scaled_positions=[[0, 0, 0]], cell=np.diag([1, 1, 1]) ) smat = self._supercell_matrix self._trans_s = get_supercell(pcell, smat).scaled_positions self._trans_p = np.dot(self._trans_s, self._supercell_matrix.T) self._N = len(self._trans_s) def _set_index_map(self, atom_mapping): """Set atomic site index mapping. T(r_i) in Eq.(3) is given as permutation of atom indices. _index_set : ndarray For each translation (shift), atomic indices of the positions (_ideal_positions - shift) are searched and stored. The indices are used to select eigenvectors, by which T(r_i)|KJ> is represented. shape=(num_trans, num_sites), dtype='intc' """ lattice = self._phonon.supercell.cell natom = len(self._ideal_positions) index_map_inv = np.zeros((self._N, natom), dtype="intc") for i, shift in enumerate(self._trans_s): for j, p in enumerate(self._ideal_positions - shift): # minus r_i diff = self._ideal_positions - p diff -= np.rint(diff) dist = np.sqrt((np.dot(diff, lattice) ** 2).sum(axis=1)) # k is index in _ideal_positions. k = np.where(dist < self._symprec)[0][0] index_map_inv[i, j] = k self._index_map_inv = index_map_inv self._atom_mapping = np.zeros(len(atom_mapping), dtype="int") for i, idx in enumerate(atom_mapping): if idx is None: self._atom_mapping[i] = -1 else: self._atom_mapping[i] = idx def _solve_phonon(self): self._phonon.run_qpoints(self._qpoints_s[self._q_count], with_eigenvectors=True) qpt = self._phonon.get_qpoints_dict() self._frequencies[self._q_count] = qpt["frequencies"][0] eigvecs = qpt["eigenvectors"][0] if -1 in self._atom_mapping: shape = list(eigvecs.shape) shape[0] += 3 self._eigvecs = np.zeros(tuple(shape), dtype=eigvecs.dtype) self._eigvecs[:-3, :] = eigvecs else: self._eigvecs = eigvecs def _get_unfolding_weights(self): """Calculate Eq. (7). k = K + G + g K -> _qpoints_s[_q_index] (in SBZ) k -> _qpoints_p[_q_index] (in PBZ) G -> _comm_points (in PBZ) g -> a reciprocal lattice point in PBZ (unused explicitly) j -> Primitive translations in supercell (_trans_p) J -> Band indices of supercell phonon modes (axis=1 or eigvecs) The phase factor corresponding to K is not included in eigvecs with our choice of dynamical matrix. """ eigvecs = self._eigvecs dtype = "c%d" % (np.dtype("double").itemsize * 2) q_p = self._qpoints_p[self._q_count] # k q_s = self._qpoints_s[self._q_count] # K diff = q_p - np.dot(q_s, np.linalg.inv(self._supercell_matrix)) # Search G points corresponding to k = G + K for G in self._comm_points: d = diff - G d -= np.rint(d) if (np.abs(d) < 1e-5).all(): break e = np.zeros((len(self._atom_mapping) * 3, eigvecs.shape[1]), dtype=dtype) phases = np.exp(2j * np.pi * np.dot(self._trans_p, G)) for phase, indices in zip(phases, self._atom_mapping[self._index_map_inv]): eig_indices = (np.c_[indices * 3, indices * 3 + 1, indices * 3 + 2]).ravel() e += eigvecs[eig_indices, :] * phase e /= self._N weights = (e.conj() * e).sum(axis=0) # indices = self._atom_mapping # eig_indices_r = ( # np.c_[indices * 3, indices * 3 + 1, indices * 3 + 2]).ravel() # for phase, indices in zip( # phases, self._atom_mapping[self._index_map_inv]): # eig_indices_l = ( # np.c_[indices * 3, indices * 3 + 1, indices * 3 + 2]).ravel() # e += eigvecs[eig_indices_l, :] * eigvecs[eig_indices_r, :].conj() * phase # e /= self._N # weights = e.sum(axis=0) if (weights.imag > 1e-5).any(): print("Phonopy warning: Encountered imaginary values.") return weights.real def _get_supercell_phonon(self, ph_in): """Return Phonopy instance of supercell as the primitive.""" ph = Phonopy(ph_in.supercell, supercell_matrix=[1, 1, 1], primitive_matrix="P") fc_shape = ph_in.force_constants.shape if fc_shape[0] == fc_shape[1]: # assume full fc ph.force_constants = ph_in.force_constants.copy() else: ph.force_constants = compact_fc_to_full_fc(ph_in, ph_in.force_constants) if ph_in.nac_params: p2p = ph_in.primitive.p2p_map s2p = ph_in.primitive.s2p_map s2pp = [p2p[i] for i in s2p] born_in = ph_in.nac_params["born"] born = [born_in[i] for i in s2pp] nac_params = { "born": np.array(born, dtype="double", order="C"), "factor": ph_in.nac_params["factor"], "dielectric": ph_in.nac_params["dielectric"].copy(), } ph.nac_params = nac_params return ph phonopy-2.13.1/phonopy/units.py000066400000000000000000000072201420207747400165120ustar00rootroot00000000000000"""Collection of physical units.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. from math import pi, sqrt kb_J = 1.3806504e-23 # [J/K] PlanckConstant = 4.13566733e-15 # [eV s] Hbar = PlanckConstant / (2 * pi) # [eV s] Avogadro = 6.02214179e23 SpeedOfLight = 299792458 # [m/s] AMU = 1.6605402e-27 # [kg] Newton = 1.0 # [kg m / s^2] Joule = 1.0 # [kg m^2 / s^2] EV = 1.60217733e-19 # [J] Angstrom = 1.0e-10 # [m] THz = 1.0e12 # [/s] Mu0 = 4.0e-7 * pi # [Hartree/m] Epsilon0 = 1.0 / Mu0 / SpeedOfLight ** 2 # [C^2 / N m^2] Me = 9.10938215e-31 Bohr = 4e10 * pi * Epsilon0 * Hbar ** 2 / Me # Bohr radius [A] 0.5291772 Hartree = Me * EV / 16 / pi ** 2 / Epsilon0 ** 2 / Hbar ** 2 # Hartree [eV] 27.211398 Rydberg = Hartree / 2 # Rydberg [eV] 13.6056991 THzToEv = PlanckConstant * 1e12 # [eV] Kb = kb_J / EV # [eV/K] 8.6173383e-05 THzToCm = 1.0e12 / (SpeedOfLight * 100) # [cm^-1] 33.356410 CmToEv = THzToEv / THzToCm # [eV] 1.2398419e-4 VaspToEv = sqrt(EV / AMU) / Angstrom / (2 * pi) * PlanckConstant # [eV] 6.46541380e-2 VaspToTHz = sqrt(EV / AMU) / Angstrom / (2 * pi) / 1e12 # [THz] 15.633302 VaspToCm = VaspToTHz * THzToCm # [cm^-1] 521.47083 EvTokJmol = EV / 1000 * Avogadro # [kJ/mol] 96.4853910 Wien2kToTHz = ( sqrt(Rydberg / 1000 * EV / AMU) / (Bohr * 1e-10) / (2 * pi) / 1e12 ) # [THz] 3.44595837 AbinitToTHz = sqrt(EV / (AMU * Bohr)) / Angstrom / (2 * pi) / 1e12 # [THz] 21.49068 PwscfToTHz = ( sqrt(Rydberg * EV / AMU) / (Bohr * 1e-10) / (2 * pi) / 1e12 ) # [THz] 108.97077 ElkToTHz = ( sqrt(Hartree * EV / AMU) / (Bohr * 1e-10) / (2 * pi) / 1e12 ) # [THz] 154.10794 SiestaToTHz = sqrt(EV / (AMU * Bohr)) / Angstrom / (2 * pi) / 1e12 # [THz] 21.49068 CP2KToTHz = ( sqrt(Hartree * EV / (AMU * Bohr)) / Angstrom / (2 * pi) / 1e12 ) # CP2K uses a.u. for forces but Angstrom for distances CrystalToTHz = VaspToTHz CastepToTHz = VaspToTHz DftbpToTHz = ( sqrt(Hartree * EV / AMU) / (Bohr * 1e-10) / (2 * pi) / 1e12 ) # [THz] 154.10794344 dftbpToBohr = 0.188972598857892e01 TurbomoleToTHz = ElkToTHz # Turbomole uses atomic units (Hartree/Bohr) EVAngstromToGPa = EV * 1e21 FleurToTHz = ElkToTHz # Fleur uses atomic units (Hartree/Bohr) phonopy-2.13.1/phonopy/version.py000066400000000000000000000031501420207747400170330ustar00rootroot00000000000000"""Phonopy version number only.""" # Copyright (C) 2013 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. __version__ = "2.13.1" phonopy-2.13.1/pyproject.toml000066400000000000000000000002721420207747400162160ustar00rootroot00000000000000[build-system] requires = ["setuptools", "wheel", "numpy"] [tool.flake8] max-line-length = 88 extend-ignore = "E203,W503" [tool.black] line-length = 88 [tool.isort] profile = "black" phonopy-2.13.1/requirements.txt000066400000000000000000000000671420207747400165700ustar00rootroot00000000000000numpy >= 1.15.0 PyYAML matplotlib >= 2.2.2 h5py spglib phonopy-2.13.1/scripts/000077500000000000000000000000001420207747400147705ustar00rootroot00000000000000phonopy-2.13.1/scripts/phonopy000077500000000000000000000034441420207747400164170ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. from phonopy.cui.phonopy_script import main if __name__ == "__main__": argparse_control = { "fc_symmetry": False, "is_nac": False, "load_phonopy_yaml": False, } main(**argparse_control) phonopy-2.13.1/scripts/phonopy-bandplot000077500000000000000000000527371420207747400202310ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import os import sys import h5py import numpy as np from phonopy.phonon.band_structure import BandPlot try: import yaml except ImportError: print("You need to install python-yaml.") sys.exit(1) try: from yaml import CLoader as Loader except ImportError: from yaml import Loader def _get_label_for_latex(label): return label.replace("_", r"\_") def _get_max_frequency(frequencies): return max([np.max(fq) for fq in frequencies]) def _find_wrong_path_connections(all_path_connections): for i, path_connections in enumerate(all_path_connections): if path_connections != all_path_connections[0]: return i return 0 def _arrange_band_data(distances, frequencies, qpoints, segment_nqpoints, label_pairs): i = 0 freq_list = [] dist_list = [] qpt_list = [] for nq in segment_nqpoints: freq_list.append(frequencies[i : (i + nq)]) dist_list.append(distances[i : (i + nq)]) qpt_list.append(qpoints[i : (i + nq)]) i += nq if not label_pairs: labels = None path_connections = [] if len(qpt_list) > 1: for i, qpts in enumerate(qpt_list[1:]): if (np.abs(qpt_list[i][-1] - qpts[0]) < 1e-5).all(): path_connections.append(True) else: path_connections.append(False) path_connections += [ False, ] else: labels = [] path_connections = [] if len(label_pairs) > 1: for i, pair in enumerate(label_pairs[1:]): labels.append(label_pairs[i][0]) if label_pairs[i][1] != pair[0]: labels.append(label_pairs[i][1]) path_connections.append(False) else: path_connections.append(True) if label_pairs[-2][1] != label_pairs[-1][1]: labels += label_pairs[-1] else: labels.append(label_pairs[-1][1]) else: labels += label_pairs[0] path_connections += [ False, ] return labels, path_connections, freq_list, dist_list def _savefig(plt, file, fonttype=42, family="serif"): plt.rcParams["pdf.fonttype"] = fonttype plt.rcParams["font.family"] = family plt.savefig(file) def _plot_dos(d, f, dmax): pdos = [] for f1, f2, d1, d2 in zip(f[:-1], f[1:], d[:-1], d[1:]): pdos += _cut_dos([f1, d1], [f2, d2], dmax) return np.transpose(pdos) def _cut_dos(p1, p2, dmax): """Cut DOS at dmax ** Cutting by fmin and fmax should be implemented someday. ** Args: p1: (f1, d1) p2: (f2, d2) When d1 < dmax and d2 < dmax p1: (f1, d1) p2: (f2, d2) When d1 < dmax and d2 > dmax p1: (f1, d1) pi: (fi, dmax), f1 < fi < f2 p2: (f2, dmax) Whend1 > dmax and d2 < dmax, p1: (f1, dmax) pi: (fi, dmax), f1 < fi < f2 p2: (f2, d2) When d2 > dmax and d1 > dmax p1: (f1, dmax) p2: (f2, dmax) """ def _get_fi(p1, p2, dmax): df = p2[0] - p1[0] dd = p2[1] - p1[1] fi = (dmax - p1[1]) / dd * df + p1[0] return fi if p1[1] < dmax and p2[1] < dmax: return [p1, p2] elif p1[1] < dmax and p2[1] > dmax: fi = _get_fi(p1, p2, dmax) return [p1, [fi, dmax], [p2[0], dmax]] elif p1[1] > dmax and p2[1] < dmax: fi = _get_fi(p1, p2, dmax) return [[p1[0], dmax], [fi, dmax], p2] else: return [[p1[0], dmax], [p1[0], dmax]] def _read_band_yaml(filename): _, ext = os.path.splitext(filename) if ext == ".xz" or ext == ".lzma": try: import lzma except ImportError: raise ( "Reading a lzma compressed file is not supported " "by this python version." ) with lzma.open(filename) as f: data = yaml.load(f, Loader=Loader) elif ext == ".gz": import gzip with gzip.open(filename) as f: data = yaml.load(f, Loader=Loader) else: with open(filename, "r") as f: data = yaml.load(f, Loader=Loader) frequencies = [] distances = [] qpoints = [] labels = [] for j, v in enumerate(data["phonon"]): if "label" in v: labels.append(v["label"]) else: labels.append(None) frequencies.append([f["frequency"] for f in v["band"]]) qpoints.append(v["q-position"]) distances.append(v["distance"]) if "labels" in data: labels = data["labels"] elif all(x is None for x in labels): labels = [] return ( np.array(distances), np.array(frequencies), np.array(qpoints), data["segment_nqpoint"], labels, ) def _read_band_hdf5(filename): data = h5py.File(filename, "r") f2 = data["frequency"][:] d1 = data["distance"][:] # lbl = data['label'][:] labels_path = [] for x in data["label"][:]: labels_path.append([y.decode("utf-8") for y in x]) frequencies = f2.reshape((f2.shape[0] * f2.shape[1], f2.shape[2])) distances = [] for x in d1: for y in x: distances.append(y) qpoints = [i for j in data["path"][:] for i in j] seg_pt = data["segment_nqpoint"][:] # nqpt = data['nqpoint'][0] return ( np.array(distances), np.array(frequencies), np.array(qpoints), seg_pt, labels_path, ) def _read_dos_dat(filename, pdos_indices=None, dos_factor=None): dos = [] frequencies = [] for line in open(filename): if line.strip()[0] == "#": continue ary = [float(x) for x in line.split()] frequencies.append(ary.pop(0)) dos.append(ary) dos = np.array(dos) frequencies = np.array(frequencies) if pdos_indices: pi = [] for nums in pdos_indices.split(","): pi.append([int(x) - 1 for x in nums.split()]) dos_sum = [] for indices in pi: dos_sum.append(dos[:, indices].sum(axis=1)) dos_sum.append(dos.sum(axis=1)) dos = np.transpose(dos_sum) if dos_factor: dos *= dos_factor return frequencies, dos def get_options(): # Parse options import argparse parser = argparse.ArgumentParser(description="Phonopy bandplot command-line-tool") parser.set_defaults( hdf5=None, band_labels=None, dos=None, dos_max=None, dos_min=None, dos_factor=None, factor=1.0, f_max=None, f_min=None, is_gnuplot=False, is_legacy_plot=False, is_points=False, is_vertical_line=False, output_filename=None, pdos_indices=None, xlabel=None, ylabel=None, show_legend=False, title=None, ) parser.add_argument( "--hdf5", dest="is_hdf5", action="store_true", help="Read HDF5 format" ) parser.add_argument( "--dmax", dest="dos_max", type=float, help="Maximum DOS plotted (legacy plot only)", ) parser.add_argument( "--dmin", dest="dos_min", type=float, help="Minimum DOS plotted (legacy plot only)", ) parser.add_argument( "--dos", dest="dos", help="Read dos.dat type file and plot with band structure" ) parser.add_argument( "--dos-factor", dest="dos_factor", type=float, help="Factor to be multiplied with DOS (legacy plot only)", ) parser.add_argument( "--factor", dest="factor", type=float, help="Conversion factor to favorite frequency unit", ) parser.add_argument( "--fmax", dest="f_max", type=float, help="Maximum frequency plotted" ) parser.add_argument( "--fmin", dest="f_min", type=float, help="Minimum frequency plotted" ) parser.add_argument( "--gnuplot", dest="is_gnuplot", action="store_true", help="Output in gnuplot data style", ) parser.add_argument( "-i", "--indices", dest="pdos_indices", help="Indices like 1 2, 3 4 5 6... (legacy plot only)", ) parser.add_argument( "--legend", dest="show_legend", action="store_true", help="Show legend" ) parser.add_argument( "--legacy", dest="is_legacy_plot", action="store_true", help="Plot in legacy style", ) parser.add_argument( "--line", "-l", dest="is_vertical_line", action="store_true", help="Vertical line is drawn at between paths (legacy plot only)", ) parser.add_argument( "-o", "--output", dest="output_filename", action="store", help="Output filename of PDF plot", ) parser.add_argument( "--xlabel", dest="xlabel", help="Specify x-label (legacy plot only)" ) parser.add_argument( "--ylabel", dest="ylabel", help="Specify y-label (legacy plot only)" ) parser.add_argument( "--points", dest="points", help="Draw points (o, '*', v, ^, x, p, d etc) (legacy plot only)", ) parser.add_argument( "-t", "--title", dest="title", help="Title of plot (legacy plot only)" ) parser.add_argument( "filenames", nargs="*", help=( "Filenames of phonon band structure result: band.yaml " "or band.hdf5(with --hdf5)" ), ) args = parser.parse_args() return args def _old_plot(args): import matplotlib.pyplot as plt if args.dos: import matplotlib.gridspec as gridspec plt.figure(figsize=(10, 6)) gs = gridspec.GridSpec(1, 2, width_ratios=[3, 1]) ax1 = plt.subplot(gs[0, 0]) ax1.xaxis.set_ticks_position("both") ax1.yaxis.set_ticks_position("both") ax1.xaxis.set_tick_params(which="both", direction="in") ax1.yaxis.set_tick_params(which="both", direction="in") else: fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") colors = [ "r-", "b-", "g-", "c-", "m-", "y-", "k-", "r--", "b--", "g--", "c--", "m--", "y--", "k--", ] if args.points is None: marker = None else: marker = args.points if args.is_hdf5: if len(args.filenames) == 0: filenames = [ "band.hdf5", ] else: filenames = args.filenames else: if len(args.filenames) == 0: filenames = ["band.yaml"] else: filenames = args.filenames if args.dos: dos_frequencies, dos = _read_dos_dat( args.dos, pdos_indices=args.pdos_indices, dos_factor=args.dos_factor ) curves = [] for i, filename in enumerate(filenames): if args.is_hdf5: ( distances, frequencies, qpoints, segment_nqpoint, labels, ) = _read_band_hdf5(filename) else: ( distances, frequencies, qpoints, segment_nqpoint, labels, ) = _read_band_yaml(filename) end_points = [ 0, ] for nq in segment_nqpoint: end_points.append(nq + end_points[-1]) end_points[-1] -= 1 segment_positions = distances[end_points] if not labels: labels_at_ends = None elif type(labels[0]) is list: labels_at_ends = [ labels[0][0], ] for j, pair in enumerate(labels[1:]): if labels[j][1] != pair[0]: labels_at_ends.append("|".join([labels[j][1], pair[0]])) else: labels_at_ends.append(pair[0]) labels_at_ends.append(labels[-1][1]) else: labels_at_ends = [labels[n] for n in end_points] if args.is_vertical_line and len(filenames) == 1: for v in segment_positions[1:-1]: plt.axvline(x=v, linewidth=0.5, color="b") q = 0 for j, nq in enumerate(segment_nqpoint): if j == 0: curves.append( plt.plot( distances[q : (q + nq)], frequencies[q : (q + nq)] * args.factor, color=colors[i][0], linestyle=colors[i][1:], marker=marker, label=filename, )[0] ) else: plt.plot( distances[q : (q + nq)], frequencies[q : (q + nq)] * args.factor, color=colors[i][0], marker=marker, linestyle=colors[i][1:], ) q += nq if args.xlabel is None: plt.xlabel("Wave vector") else: plt.xlabel(args.xlabel) if args.ylabel is None: plt.ylabel("Frequency") else: plt.ylabel(args.ylabel) plt.xlim(distances[0], distances[-1]) if args.f_max is not None: plt.ylim(top=args.f_max) if args.f_min is not None: plt.ylim(bottom=args.f_min) plt.axhline(y=0, linestyle=":", linewidth=0.5, color="b") if len(filenames) == 1: xticks = segment_positions if args.band_labels: band_labels = [x for x in args.band_labels.split()] if len(band_labels) == len(xticks): plt.xticks(xticks, band_labels) else: print("Numbers of labels and band segments don't match.") sys.exit(1) elif labels_at_ends: plt.xticks(xticks, labels_at_ends) else: plt.xticks(xticks, [""] * len(xticks)) else: plt.xticks([]) if args.title is not None: plt.title(args.title) if args.show_legend: plt.legend(handles=curves) if args.dos: arg_fmax = len(dos_frequencies) if args.f_max is not None: for i, f in enumerate(dos_frequencies): if f > args.f_max: arg_fmax = i break arg_fmin = 0 if args.f_min is not None: for i, f in enumerate(dos_frequencies): if f > args.f_min: if i > 0: arg_fmin = i - 1 break ax2 = plt.subplot(gs[0, 1], sharey=ax1) ax2.xaxis.set_ticks_position("both") ax2.yaxis.set_ticks_position("both") ax2.xaxis.set_tick_params(which="both", direction="in") ax2.yaxis.set_tick_params(which="both", direction="in") plt.subplots_adjust(wspace=0.03) plt.setp(ax2.get_yticklabels(), visible=False) for pdos in dos.T: if args.dos_max: _pdos = _plot_dos( pdos[arg_fmin:arg_fmax], dos_frequencies[arg_fmin:arg_fmax], args.dos_max, ) plt.plot(_pdos[1], _pdos[0]) else: plt.plot(pdos[arg_fmin:arg_fmax], dos_frequencies[arg_fmin:arg_fmax]) plt.xlabel("DOS") ax2.set_xlim((0, None)) if args.f_max is not None: plt.ylim(top=args.f_max) if args.f_min is not None: plt.ylim(bottom=args.f_min) if args.dos_max is not None: plt.xlim(right=args.dos_max) if args.dos_min is not None: plt.xlim(left=args.dos_min) if args.output_filename is not None: _savefig(plt, args.output_filename) else: plt.show() def _plot(args): import matplotlib.pyplot as plt from mpl_toolkits.axes_grid1 import ImageGrid if args.is_hdf5: if len(args.filenames) == 0: filenames = [ "band.hdf5", ] else: filenames = args.filenames bands_data = [_read_band_hdf5(fname) for fname in filenames] else: if len(args.filenames) == 0: filenames = [ "band.yaml", ] else: filenames = args.filenames bands_data = [_read_band_yaml(fname) for fname in filenames] plots_data = [_arrange_band_data(*band_data) for band_data in bands_data] # Check consistency of input band structures all_path_connections = [data[1] for data in plots_data] wrong_file_i = _find_wrong_path_connections(all_path_connections) if wrong_file_i > 0: raise RuntimeError( "Band path of %s is inconsistent with %s." % (filenames[wrong_file_i], filenames[0]) ) # Decoration of figure max_frequencies = [_get_max_frequency(data[2]) for data in plots_data] plot_data = plots_data[np.argmax(max_frequencies)] _, path_connections, _, _ = plot_data n = len([x for x in path_connections if not x]) fig = plt.figure() axs = ImageGrid( fig, 111, # similar to subplot(111) nrows_ncols=(1, n), axes_pad=0.11, label_mode="L", ) for ax in axs: if args.f_min: ax.set_ylim(ymin=args.f_min) if args.f_max: ax.set_ylim(ymax=args.f_max) band_plot = BandPlot(axs) band_plot.set_xscale_from_data(plot_data[2], plot_data[3]) band_plot.xscale = band_plot.xscale * args.factor band_plot.decorate(*plot_data) # Plot band structures fmts = [ "r-", "b-", "g-", "c-", "m-", "y-", "k-", "r--", "b--", "g--", "c--", "m--", "y--", "k--", ] for (l, p, f, d), fmt, label in zip(plots_data, fmts, filenames): _f = [f_seg * args.factor for f_seg in f] if args.show_legend: band_plot.plot(d, _f, p, fmt=fmt, label=_get_label_for_latex(label)) else: band_plot.plot(d, _f, p, fmt=fmt) if args.output_filename is not None: _savefig(plt, args.output_filename) else: plt.show() def _write_gnuplot_data(args): if args.is_hdf5: if len(args.filenames) == 0: filenames = [ "band.hdf5", ] else: filenames = args.filenames bands_data = [_read_band_hdf5(fname) for fname in filenames] else: if len(args.filenames) == 0: filenames = [ "band.yaml", ] else: filenames = args.filenames bands_data = [_read_band_yaml(fname) for fname in filenames] if args.is_gnuplot: distances = bands_data[0][0] frequencies = bands_data[0][1] segment_nqpoint = bands_data[0][3] end_points = [ 0, ] for nq in segment_nqpoint: end_points.append(nq + end_points[-1]) end_points[-1] -= 1 segment_positions = distances[end_points] print("# End points of segments: ") print("# " + "%10.8f " * len(segment_positions) % tuple(segment_positions)) for j, freqs in enumerate(frequencies.T): q = 0 for nq in segment_nqpoint: for d, f in zip( distances[q : (q + nq)], freqs[q : (q + nq)] * args.factor ): print("%f %f" % (d, f)) q += nq print("") print("") def main(args): if args.is_gnuplot: _write_gnuplot_data(args) sys.exit(1) if args.output_filename: import matplotlib matplotlib.use("Agg") if args.is_legacy_plot: _old_plot(args) else: _plot(args) if __name__ == "__main__": main(get_options()) phonopy-2.13.1/scripts/phonopy-calc-convert000077500000000000000000000077371420207747400210060ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2020 # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import os from phonopy.interface.calculator import calculator_info, convert_crystal_structure def get_options(): # Parse options import argparse parser = argparse.ArgumentParser(description="Phonopy bandplot command-line-tool") parser.add_argument( "-i", dest="filename_in", metavar="FILE_IN", default=None, help="Input crystal structure filename", ) parser.add_argument( "-o", dest="filename_out", metavar="FILE_OUT", default=None, help="Output crystal structure filename", ) parser.add_argument( "--calcin", dest="calculator_in", metavar="CALC_IN", default=None, help="Input calculator format", ) parser.add_argument( "--calcout", dest="calculator_out", metavar="CALC_OUT", default=None, help="Output calculator format", ) return parser.parse_args() def main(opts): args = ( opts.filename_in, opts.calculator_in, opts.filename_out, opts.calculator_out, ) try: _is_file_None(args[0], "input") _infile_exist(args[0]) _is_file_None(args[2], "output") _outfile_exist(args[2]) _is_calc_None(args[1], "input") _calc_check(args[1]) _is_calc_None(args[3], "output") _calc_check(args[3]) except (RuntimeError, FileNotFoundError) as err: print("ERROR: %s" % err) convert_crystal_structure(*args) def _calc_check(calc_str): if calc_str.lower() not in calculator_info: msg = 'Calculator name of "%s" is not supported.' % calc_str raise RuntimeError(msg) def _is_calc_None(calculator, input_or_output): if calculator is None: msg = "Specify %s calculator format." % input_or_output raise RuntimeError(msg) def _is_file_None(filename, input_or_output): if filename is None: msg = "Specify %s filename." % input_or_output raise RuntimeError(msg) def _infile_exist(filename): if not os.path.isfile(filename): msg = 'No such file of "%s"' % filename raise FileNotFoundError(msg) def _outfile_exist(filename): if os.path.isfile(filename): msg = ( '"%s" exists in the current directory. ' "Use different filename." % filename ) raise RuntimeError(msg) if __name__ == "__main__": main(get_options()) phonopy-2.13.1/scripts/phonopy-crystal-born000077500000000000000000000131721420207747400210330ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2018 Antti Karttunen (antti.j.karttunen@iki.fi) # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys def get_options(): # Parse options import argparse parser = argparse.ArgumentParser( description="Phonopy crystal-born command-line-tool" ) parser.add_argument( "filename", nargs="*", help="Filename: CRYSTAL output file (default: crystal.o)" ) args = parser.parse_args() return args def read_crystal_epsilon(epscol, epslines): # XX, XY, XZ, YY, YZ, ZZ are given (6 rows). YX = XY, ZX = XZ, ZY = YZ # Format for CRYSTAL17 (epscol == 4): # 0.000 XX 57.1760 0.0000 3.2117 0.0000 2.2117 # Format for CRYSTAL14 (epscol == 3): # XX 57.1760 0.0000 3.2117 2.2117 eps = [] # Will have 9 elements 0..8 eps.append(float(epslines[0].split()[epscol])) # XX (0) eps.append(float(epslines[1].split()[epscol])) # XY (1) eps.append(float(epslines[2].split()[epscol])) # XZ (2) eps.append(eps[1]) # YX = XY (3) eps.append(float(epslines[3].split()[epscol])) # YY (4) eps.append(float(epslines[4].split()[epscol])) # YZ (5) eps.append(eps[2]) # ZX = XZ (6) eps.append(eps[5]) # ZY = YZ (7) eps.append(float(epslines[5].split()[epscol])) # ZZ (8) return eps def main(args): if args.filename: crystal_filename = args.filename[0] else: crystal_filename = "crystal.o" # Read in the output file try: with open(crystal_filename, "r") as crystal_file: lines = crystal_file.readlines() except OSError: print( "CRYSTAL output file {} cannot be opened for reading".format( crystal_filename ) ) sys.exit(1) # Recommended CRYSTAL calculation type: # Gamma-point FREQCALC with INTCPHF and INTENS # The file will include both dielectric tensor and effective Born charges epsilon = [] zeff = [] ll = 0 while ll < len(lines): line = lines[ll] # Parse the information about atoms if "PRIMITIVE CELL - CENTRING CODE" in line: ll += 4 # ATOMS IN THE ASYMMETRIC UNIT 2 - ATOMS IN THE UNIT CELL: 6 N_asym_atoms = int(lines[ll].split()[5]) N_atoms = int(lines[ll].split()[12]) ll += 3 # Check for each atom if it belongs to the asymmetric unit # 1 T 22 TI 4.721218104494E-21 3.307446203077E-21 1.413771901417E-21 is_asym = [] for atom in range(0, N_atoms): atomdata = lines[ll].split() is_asym.append(atomdata[1]) ll += 1 # Parse dielectric tensor from INTCPHF elif "FR.(eV) COMP. ALPHA(Re,Im) EPSILON(Re,Im)" in line: # CRYSTAL17 epsilon = read_crystal_epsilon(4, lines[ll + 1 : ll + 7]) ll += 7 elif "COMPONENT ALPHA(REAL, IMAGINARY) EPSILON CHI(1)" in line: epsilon = read_crystal_epsilon(3, lines[ll + 1 : ll + 7]) ll += 7 # Parse Born charges elif "ATOMIC BORN CHARGE TENSOR" in line: ll += 6 for atom in range(0, N_atoms): if is_asym[atom] == "T": zeffatom = [] for i in range(0, 3): # 1 8.3860E-01 3.4861E-01 3.4861E-01 zeffatom += [float(x) for x in lines[ll].split()[1:4]] ll += 1 zeff.append(zeffatom) ll += 4 else: ll += 7 ll += 1 # while l < len(lines) # Output BORN if epsilon and zeff are available if len(epsilon) == 9 and len(zeff) == N_asym_atoms: # Conversion factor bornlines = "default\n" # Dielectric tensor bornlines += ("%6.4f " * 9 + "\n") % tuple(epsilon) # Effective charges for atom in range(0, N_asym_atoms): bornlines += ("%6.4f " * 9 + "\n") % tuple(zeff[atom]) print(bornlines, end="") if __name__ == "__main__": main(get_options()) phonopy-2.13.1/scripts/phonopy-gruneisen000077500000000000000000000316561420207747400204220ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2012 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import numpy as np import phonopy from phonopy import PhonopyGruneisen from phonopy.interface.calculator import ( get_default_cell_filename, get_default_physical_units, get_interface_mode, ) def fracval(frac): if frac.find("/") == -1: return float(frac) else: x = frac.split("/") return float(x[0]) / float(x[1]) def get_options(): import argparse from phonopy.interface.calculator import ( add_arguments_of_calculators, calculator_info, ) parser = argparse.ArgumentParser(description="Phonopy gruneisen command-line-tool") add_arguments_of_calculators(parser, calculator_info) parser.set_defaults( band_paths=None, band_points=51, cell_filename=None, color_scheme=None, cutoff_frequency=None, cutoff_wave_vector=1e-4, factor=None, is_gamma_center=False, is_hdf5=False, is_nac=False, is_mesh_symmetry=True, marker="o", markersize=None, masses=None, plot_graph=False, primitive_axes=None, reads_force_constants=False, sampling_mesh=None, save_graph=False, delta_strain=None, supercell_dimension=None, symprec=1e-5, title=None, tmax=2004, tmin=0, tstep=2, volumes_filename=None, ) parser.add_argument( "--band", dest="band_paths", help="Band paths in reduced coordinates" ) parser.add_argument( "--band_points", dest="band_points", type=int, help="Number of sampling points in a segment of band path", ) parser.add_argument( "-c", "--cell", dest="cell_filename", help="Read unit cell", metavar="FILE" ) parser.add_argument("--color", dest="color_scheme", help="Color scheme") parser.add_argument( "--cutoff", dest="cutoff_frequency", type=float, help="Plot above this cutoff frequency for mesh sampling mode.", ) parser.add_argument( "--dim", dest="supercell_dimension", help="Same behavior as DIM tag" ) parser.add_argument( "--factor", dest="factor", type=float, help="Conversion factor to favorite frequency unit", ) parser.add_argument( "--hdf5", dest="is_hdf5", action="store_true", help="Use hdf5 to read force constants and store results", ) parser.add_argument( "--gc", "--gamma_center", dest="is_gamma_center", action="store_true", help="Set mesh as Gamma center", ) parser.add_argument("--marker", dest="marker", help="Marker for plot (matplotlib)") parser.add_argument( "--markersize", dest="markersize", type=float, help="Markersize for plot in points (matplotlib)", ) parser.add_argument("--mass", dest="masses", help="Same as MASS tag") parser.add_argument("--mp", "--mesh", dest="sampling_mesh", help="Sampling mesh") parser.add_argument( "--nac", dest="is_nac", action="store_true", help="Non-analytical term correction", ) parser.add_argument( "--nomeshsym", dest="is_mesh_symmetry", action="store_false", help="Symmetry is not imposed for mesh sampling.", ) parser.add_argument( "-o", "--output", dest="output_filename", help="Output filename of PDF plot" ) parser.add_argument( "-p", "--plot", dest="plot_graph", action="store_true", help="Plot data" ) parser.add_argument( "--pa", "--primitive-axis", "--primitive-axes", dest="primitive_axes", help="Same as PRIMITIVE_AXES tags", ) parser.add_argument( "--q_cutoff", dest="cutoff_wave_vector", type=float, help="Acoustic modes inside cutoff wave vector is treated.", ) parser.add_argument( "--readfc", dest="reads_force_constants", action="store_true", help="Read FORCE_CONSTANTS", ) parser.add_argument( "-s", "--save", dest="save_graph", action="store_true", help="Save plot data in pdf", ) parser.add_argument( "--delta-strain", dest="delta_strain", type=float, help="Delta strain instead of using delta-V/V", ) parser.add_argument("-t", "--title", dest="title", help="Title of plot") parser.add_argument( "--tmax", dest="tmax", type=float, help="Maximum calculated temperature" ) parser.add_argument( "--tmin", dest="tmin", type=float, help="Minimum calculated temperature" ) parser.add_argument( "--tolerance", dest="symprec", type=float, help="Symmetry tolerance to search" ) parser.add_argument( "--tstep", dest="tstep", type=float, help="Calculated temperature step" ) parser.add_argument( "--vf", "--volumes_filename", dest="volumes_filename", help="Filename of volume is contained.", ) parser.add_argument( "dirnames", nargs="*", help=("Directory names of phonons with three different volumes " "(0, +, -)"), ) args = parser.parse_args() return args def main(args): if len(args.dirnames) != 3: sys.stderr.write( "Three directory names (original, plus, minus) " "have to be spefied.\n" ) sys.exit(1) primitive_matrix = None if args.primitive_axes: if args.primitive_axes == "auto": primitive_matrix = "auto" else: vals = [fracval(x) for x in args.primitive_axes.split()] primitive_matrix = np.array(vals).reshape(3, 3) if args.supercell_dimension: supercell_matrix = [int(x) for x in args.supercell_dimension.split()] if len(supercell_matrix) == 9: supercell_matrix = np.array(supercell_matrix).reshape(3, 3) elif len(supercell_matrix) == 3: supercell_matrix = np.diag(supercell_matrix) else: print("Number of elements of --dim option has to be 3 or 9.") sys.exit(1) if np.linalg.det(supercell_matrix) < 1: print("Determinant of supercell matrix has to be positive.") sys.exit(1) else: print("--dim option has to be specified.") sys.exit(1) # # Phonopy gruneisen interface mode # interface_mode = get_interface_mode(vars(args)) physical_units = get_default_physical_units(interface_mode) if args.factor is not None: physical_units["factor"] = args.factor if args.cell_filename: cell_filename = args.cell_filename else: cell_filename = get_default_cell_filename(interface_mode) phonons = [] for i in range(3): directory = args.dirnames[i] unitcell_filename = "%s/%s" % (directory, cell_filename) print('Unit cell was read from "%s".' % unitcell_filename) if args.is_nac: born_filename = "%s/BORN" % directory print('NAC parameters were read from "%s".' % born_filename) else: born_filename = None if args.reads_force_constants: if args.is_hdf5: fc_filename = "%s/force_constants.hdf5" % directory else: fc_filename = "%s/FORCE_CONSTANTS" % directory print('Force constants were read from "%s".' % fc_filename) phonon = phonopy.load( supercell_matrix=supercell_matrix, primitive_matrix=primitive_matrix, calculator=interface_mode, unitcell_filename=unitcell_filename, born_filename=born_filename, force_constants_filename=fc_filename, factor=physical_units["factor"], symprec=args.symprec, ) phonons.append(phonon) else: force_filename = "%s/FORCE_SETS" % directory print('Force sets were read from "%s".' % force_filename) phonon = phonopy.load( supercell_matrix=supercell_matrix, primitive_matrix=primitive_matrix, calculator=interface_mode, unitcell_filename=unitcell_filename, born_filename=born_filename, force_sets_filename=force_filename, factor=physical_units["factor"], symprec=args.symprec, ) phonons.append(phonon) print("") if args.masses: masses = [float(v) for v in args.masses.split()] for ph in phonons: ph.set_masses(masses) gruneisen = PhonopyGruneisen( phonons[0], # equilibrium phonons[1], # plus phonons[2], # minus delta_strain=args.delta_strain, ) if args.plot_graph: if args.save_graph: import matplotlib as mpl mpl.use("Agg") if args.band_paths: from phonopy.phonon.band_structure import get_band_qpoints band_paths = [] for path_str in args.band_paths.split(","): paths = np.array([fracval(x) for x in path_str.split()]) if len(paths) % 3 != 0 or len(paths) < 6: print("Band path is incorrectly set.") sys.exit(1) band_paths.append(paths.reshape(-1, 3)) bands = get_band_qpoints(band_paths, npoints=args.band_points) gruneisen.set_band_structure(bands) gruneisen.write_yaml_band_structure() if args.plot_graph: plt = gruneisen.plot_band_structure( epsilon=args.cutoff_wave_vector, color_scheme=args.color_scheme ) if args.title is not None: plt.suptitle(args.title) elif args.sampling_mesh: mesh_numbers = np.array([int(x) for x in args.sampling_mesh.split()]) gruneisen.set_mesh( mesh_numbers, is_gamma_center=args.is_gamma_center, is_mesh_symmetry=args.is_mesh_symmetry, ) if args.is_hdf5: gruneisen.write_hdf5_mesh() else: gruneisen.write_yaml_mesh() if args.plot_graph: plt = gruneisen.plot_mesh( cutoff_frequency=args.cutoff_frequency, color_scheme=args.color_scheme, marker=args.marker, markersize=args.markersize, ) if args.title is not None: plt.suptitle(args.title) if args.volumes_filename is not None: volumes = [] with open(args.volumes_filename) as f: for line in f: if line.strip()[0] == "#": continue volumes.append(float(line.split()[0])) if volumes: gruneisen.set_thermal_properties( volumes, t_step=args.tstep, t_max=args.tmax, t_min=args.tmin, cutoff_frequency=args.cutoff_frequency, ) gruneisen.write_yaml_thermal_properties() else: pass if args.plot_graph: if args.save_graph: if args.output_filename: plt.savefig(args.output_filename) else: plt.savefig("gruneisen.pdf") else: plt.show() if __name__ == "__main__": main(get_options()) phonopy-2.13.1/scripts/phonopy-gruneisenplot000077500000000000000000000213731420207747400213140ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2012 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import numpy as np try: import yaml except ImportError: print("You need to install python-yaml.") sys.exit(1) try: from yaml import CLoader as Loader except ImportError: from yaml import Loader def print_band(data): distance = 0 text = "#%-9s %-10s %-10s " % (" q_a", " q_b", " q_c") text += "%-12s " % " Distance" text += "%-12s %-12s ..." % (" Gruneisen", " Frequency") lines = [ text, ] for path in data["path"]: for q in path["phonon"]: text = "%10.7f %10.7f %10.7f " % (tuple(q["q-position"])) text += "%12.7f " % (q["distance"] + distance) for band in q["band"]: text += "%12.7f %12.7f " % (band["gruneisen"], band["frequency"]) lines.append(text) distance += path["phonon"][-1]["distance"] print("\n".join(lines)) def print_mesh(data): text = "#%-9s %-10s %-10s " % (" q_a", " q_b", " q_c") text += "%-12s " % "Multiplicity" text += "%-12s %-12s ..." % (" Gruneisen", " Frequency") lines = [ text, ] for qpt in data["phonon"]: text = "%10.7f %10.7f %10.7f " % (tuple(qpt["q-position"])) text += "%12d " % qpt["multiplicity"] for band in qpt["band"]: text += "%12.7f %12.7f " % (band["gruneisen"], band["frequency"]) lines.append(text) print("\n".join(lines)) def plot_band(data, is_fg, g_max, g_min): import matplotlib.pyplot as plt d = [] g = [] f = [] distance = 0.0 for path in data["path"]: for q in path["phonon"]: d.append(q["distance"] + distance) g.append([band["gruneisen"] for band in q["band"]]) f.append([band["frequency"] for band in q["band"]]) distance += path["phonon"][-1]["distance"] if is_fg: fig, (ax1, ax2, ax3) = plt.subplots(3, 1) ax1.plot(d, g, "-") ax2.plot(d, np.array(g) * np.array(f), "-") ax3.plot(d, f, "-") else: fig, (ax1, ax2) = plt.subplots(2, 1) ax1.plot(d, g, "-") ax2.plot(d, f, "-") if g_max is not None: ax1.set_ylim(ymax=g_max) if g_min is not None: ax1.set_ylim(ymin=g_min) return plt def plot_yaml_mesh(data, is_fg, cutoff_frequency=None): x = [] y = [] for qpt in data["phonon"]: x.append([band["frequency"] for band in qpt["band"]]) y.append([band["gruneisen"] for band in qpt["band"]]) return plot_mesh(x, y, is_fg, cutoff_frequency=cutoff_frequency) def plot_hdf5_mesh(data, is_fg, cutoff_frequency=None): x = data["frequency"] y = data["gruneisen"][:] return plot_mesh(x, y, is_fg, cutoff_frequency=cutoff_frequency) def plot_mesh(x, y, is_fg, cutoff_frequency=None): import matplotlib.pyplot as plt for (g, freqs) in zip(np.transpose(y), np.transpose(x)): if cutoff_frequency: g = np.extract(freqs > cutoff_frequency, g) freqs = np.extract(freqs > cutoff_frequency, freqs) if is_fg: plt.plot(freqs, np.array(freqs) * np.array(g), "o") else: plt.plot(freqs, g, "o") return plt def get_options(): # Parse options import argparse parser = argparse.ArgumentParser( description="Phonopy gruneisenplot command-line-tool" ) parser.set_defaults( f_max=None, f_min=None, g_max=None, g_min=None, is_hdf5=False, is_fg=False, is_gnuplot=False, cutoff_frequency=None, output_filename=None, save_graph=None, title=None, ) parser.add_argument( "--gnuplot", dest="is_gnuplot", action="store_true", help="Output in gnuplot data style", ) parser.add_argument( "-o", "--output", dest="output_filename", help="Output filename of PDF plot" ) parser.add_argument( "-s", "--save", dest="save_graph", action="store_true", help="Save plot data in pdf", ) parser.add_argument( "--fg", dest="is_fg", action="store_true", help="Plot omega x gamma" ) parser.add_argument("-t", "--title", dest="title", help="Title of plot") parser.add_argument( "--cutoff", dest="cutoff_frequency", type=float, help="Plot above this cutoff frequency for mesh sampling mode.", ) parser.add_argument( "--fmax", dest="f_max", type=float, help="Maximum frequency plotted" ) parser.add_argument( "--fmin", dest="f_min", type=float, help="Minimum frequency plotted" ) parser.add_argument( "--gmax", dest="g_max", type=float, help="Maximum Gruneisen params plotted" ) parser.add_argument( "--gmin", dest="g_min", type=float, help="Minimum Gruneisen params plotted" ) parser.add_argument( "--hdf5", dest="is_hdf5", action="store_true", help="Use hdf5 to read results" ) parser.add_argument( "filename", nargs="*", help="Filename of phonopy-gruneisen result (gruneisen.yaml)", ) args = parser.parse_args() return args def main(args): if args.is_hdf5: try: import h5py except ImportError: print("You need to install python-h5py.") sys.exit(1) if len(args.filename) == 0: filename = "gruneisen.hdf5" else: filename = args.filename[0] with h5py.File(filename, "r") as f: data = {key: f[key][:] for key in list(f)} else: if len(args.filename) == 0: filename = "gruneisen.yaml" else: filename = args.filename[0] with open(filename) as f: data = yaml.load(f.read(), Loader=Loader) if args.save_graph: import matplotlib as mpl mpl.use("Agg") if args.output_filename: pdffile = args.output_filename else: pdffile = "gruneisenplot.pdf" if "path" in data: if args.is_gnuplot: print_band(data) else: plt = plot_band(data, args.is_fg, args.g_max, args.g_min) if args.title is not None: plt.subtitle(args.title) if args.save_graph: plt.savefig(pdffile) else: plt.show() if "mesh" in data: if args.is_hdf5: plt = plot_hdf5_mesh( data, args.is_fg, cutoff_frequency=args.cutoff_frequency ) else: if args.is_gnuplot: print_mesh(data) else: plt = plot_yaml_mesh( data, args.is_fg, cutoff_frequency=args.cutoff_frequency ) if args.title is not None: plt.subtitle(args.title) if args.f_max is not None: plt.xlim(xmax=args.f_max) if args.f_min is not None: plt.xlim(xmin=args.f_min) if args.g_max is not None: plt.ylim(ymax=args.g_max) if args.g_min is not None: plt.ylim(ymin=args.g_min) if args.save_graph: plt.savefig(pdffile) else: plt.show() if __name__ == "__main__": main(get_options()) phonopy-2.13.1/scripts/phonopy-load000077500000000000000000000034771420207747400173420ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2010 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. from phonopy.cui.phonopy_script import main if __name__ == "__main__": argparse_control = { "fc_symmetry": True, "is_nac": True, "include_born": True, "load_phonopy_yaml": True, } main(**argparse_control) phonopy-2.13.1/scripts/phonopy-pdosplot000077500000000000000000000155351420207747400202650ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. # PDOS plot (pdosplot) # # Usage: # pdosplot -i "1 2, 4 5" -o "pdos.pdf" # # The axis resolved PDOS is summed up with the successive # indices separated by ",". In this example, indices 1 and # 2, 3 and 4 are summed respectively, and then they are # ploted respectively. # # The indices are defined like: # 1 2 3 : X Y Z of the 1st atom, # 4 5 6 : X Y Z of the 2nd atom, # ... import matplotlib.pyplot as plt import numpy as np def get_options(): # Parse options import argparse parser = argparse.ArgumentParser(description="Phonopy pdosplot command-line-tool") parser.set_defaults( output_filename=None, factor=1.0, legend_labels=None, xlabel=None, ylabel=None, show_legend=False, pdos_indices=None, ymax=None, ymin=None, title=None, f_max=None, f_min=None, ) parser.add_argument( "--factor", dest="factor", type=float, help="Factor is multiplied with DOS." ) parser.add_argument( "-l", "--legend", dest="show_legend", action="store_true", help="Show legend" ) parser.add_argument( "--legend_labels", dest="legend_labels", help="Set legend labels" ) parser.add_argument("--xlabel", dest="xlabel", help="Set x label") parser.add_argument("--ylabel", dest="ylabel", help="Set y label") parser.add_argument( "-i", "--indices", dest="pdos_indices", help="Indices like 1 2, 3 4 5 6..." ) parser.add_argument( "-o", "--output", dest="output_filename", help="Output filename" ) parser.add_argument("-t", "--title", dest="title", help="Title of plot") parser.add_argument( "--ymax", dest="ymax", type=float, help="Maximum value of y axis" ) parser.add_argument( "--ymin", dest="ymin", type=float, help="Minimum value of y axis" ) parser.add_argument( "--fmax", dest="f_max", type=float, help="Maximum frequency plotted" ) parser.add_argument( "--fmin", dest="f_min", type=float, help="Minimum frequency plotted" ) parser.add_argument( "filename", nargs="*", help="Filename of phonon DOS result (partial_dos.dat)" ) args = parser.parse_args() return args def main(args): # Read data file frequencies = [] dos = [] filename = "partial_dos.dat" if len(args.filename) > 0: filename = args.filename[0] for line in open(filename): if line.strip().split()[0] == "#" or line.strip().split() == "": continue tmp_array = [float(x) for x in line.split()] frequencies.append(tmp_array.pop(0)) dos.append(tmp_array) frequencies = np.array(frequencies) dos = np.array(dos).transpose() # Extract indices indices = [] if args.pdos_indices is None: indices.append(range(1, dos.shape[0] + 1)) else: for v in args.pdos_indices.split(","): indices.append([int(x) for x in v.split()]) # Set plot range in frequency axis if args.f_max is None: max_freq = max(frequencies) else: max_freq = args.f_max if args.f_min is None: min_freq = min(frequencies) else: min_freq = args.f_min min_i = 0 max_i = len(frequencies) for i, f in enumerate(frequencies): if f > max_freq + (frequencies[1] - frequencies[0]) / 10: max_i = i + 1 break for i, f in enumerate(frequencies): if f > min_freq - (frequencies[1] - frequencies[0]) / 10: min_i = i break # Plot fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") plots = [] for nums in indices: pdos = np.zeros(frequencies.shape[0], dtype="double") for v in nums: pdos += dos[v - 1] (curve,) = plt.plot(frequencies[min_i:max_i], pdos[min_i:max_i] * args.factor) plots.append(curve) # plt.grid(True) ax.set_ylim((0, None)) plt.xlim(min_freq, max_freq) if (args.ymin is not None) and (args.ymax is not None): plt.ylim(args.ymin, args.ymax) elif (args.ymin is not None) and (args.ymax is not None): plt.ylim(ymax=args.ymax) elif (args.ymin is not None) and (args.ymax is None): plt.ylim(ymin=args.ymin) if args.xlabel is None: plt.xlabel("Frequency") else: plt.xlabel(args.xlabel) if args.ylabel is None: plt.ylabel("Partial density of states") else: plt.ylabel(args.ylabel) if args.show_legend: if args.legend_labels is not None: if len(args.legend_labels.split()) == len(plots): labels = args.legend_labels.split() else: print("Number of labels is not same as number of plots.") labels = indices else: labels = indices plt.legend(plots, labels, loc="upper left") if args.title is not None: plt.title(args.title) if args.output_filename is not None: plt.rcParams["pdf.fonttype"] = 42 plt.rcParams["font.family"] = "serif" plt.savefig(args.output_filename) else: plt.show() if __name__ == "__main__": main(get_options()) phonopy-2.13.1/scripts/phonopy-propplot000077500000000000000000000161401420207747400202710ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. # Thermal properties plot (propplot) # # Usage: # propplot import sys import numpy as np try: import yaml except ImportError: print("You need to install python-yaml.") sys.exit(1) try: from yaml import CLoader as Loader except ImportError: from yaml import Loader def get_options(): # Parse options import argparse parser = argparse.ArgumentParser(description="Phonopy propplot command-line-tool") parser.set_defaults( output_filename=None, factor=1.0, is_heat_capacity=False, is_entropy=False, is_free_energy=False, is_diff=False, is_gnuplot=False, ymax=None, ymin=None, tmax=None, tmin=None, ) parser.add_argument( "--factor", dest="factor", type=float, help="Conversion factor of energy unit to internal electronic energy", ) parser.add_argument( "--ymax", dest="ymax", type=float, help="Maximum value of y axis" ) parser.add_argument( "--ymin", dest="ymin", type=float, help="Minimum value of y axis" ) parser.add_argument( "--tmax", dest="tmax", type=float, help="Maximum value of temperature" ) parser.add_argument( "--tmin", dest="tmin", type=float, help="Minimum value of temperature" ) parser.add_argument( "--cv", "--heat_capacity", dest="is_heat_capacity", action="store_true", help="Plot heat capacity", ) parser.add_argument( "-s", "--entropy", dest="is_entropy", action="store_true", help="Plot entropy" ) parser.add_argument( "--fe", "--free_energy", dest="is_free_energy", action="store_true", help="Plot free energy", ) parser.add_argument( "-o", "--output", dest="output_filename", help="Output filename" ) parser.add_argument( "-d", "--diff", dest="is_diff", action="store_true", help="Calculate difference" ) parser.add_argument( "--gnuplot", dest="is_gnuplot", action="store_true", help="Damp thermal properties in gnuplot data style", ) parser.add_argument( "filename", nargs="*", help=( "Filename of phonon thermal properties result " "(thermal_properties.yaml)" ), ) args = parser.parse_args() return args def main(args): if args.is_gnuplot: print( "# temperature[K] Free energy [kJ/mol] Entropy [J/K/mol] " "Heat capacity [J/K/mol] Energy [kJ/mol]" ) else: import matplotlib.pyplot as plt if ( (not args.is_heat_capacity) and (not args.is_entropy) and (not args.is_free_energy) ): print("Set --cv, --entropy or --fe") sys.exit(0) if len(args.filename) == 0: filenames = ["thermal_properties.yaml"] else: filenames = args.filename if args.is_heat_capacity: prop_target = "heat_capacity" elif args.is_entropy: prop_target = "entropy" elif args.is_free_energy: prop_target = "free_energy" thermal_properties_0 = yaml.load(open(filenames[0]).read(), Loader=Loader)[ "thermal_properties" ] temperatures = [v["temperature"] for v in thermal_properties_0] tmin_index = 0 tmax_index = len(temperatures) if args.tmin is not None: for i, t in enumerate(temperatures): if t > args.tmin - (temperatures[1] - temperatures[0]) * 0.1: tmin_index = i break if args.tmax is not None: for i, t in enumerate(temperatures): if t > args.tmax + (temperatures[1] - temperatures[0]) * 0.1: tmax_index = i break if args.is_diff: props_0 = [v[prop_target] for v in thermal_properties_0] props_0 = np.array(props_0) * args.factor for filename in filenames: thermal_properties = yaml.load(open(filename).read(), Loader=Loader)[ "thermal_properties" ] if args.is_gnuplot: props = [] for name in ("temperature", "free_energy", "entropy", "heat_capacity"): props.append([v[name] for v in thermal_properties]) for t, f, e, h in zip( props[0][tmin_index:tmax_index], props[1][tmin_index:tmax_index], props[2][tmin_index:tmax_index], props[3][tmin_index:tmax_index], ): print(("%14.7f " * 5) % (t, f, e, h, f + e * t / 1000)) print("") print("") else: temperatures = [v["temperature"] for v in thermal_properties] props = [v[prop_target] for v in thermal_properties] props = np.array(props) * args.factor if args.is_diff: props -= props_0 plt.plot(temperatures[tmin_index:tmax_index], props[tmin_index:tmax_index]) if not args.is_gnuplot: if (args.ymin is not None) and (args.ymax is not None): plt.ylim(args.ymin, args.ymax) elif (args.ymin is None) and (args.ymax is not None): plt.ylim(ymax=args.ymax) elif (args.ymin is not None) and (args.ymax is None): plt.ylim(ymin=args.ymin) if args.output_filename is not None: plt.rcParams["pdf.fonttype"] = 42 plt.rcParams["font.family"] = "serif" plt.savefig(args.output_filename) else: plt.show() if __name__ == "__main__": main(get_options()) phonopy-2.13.1/scripts/phonopy-qha000077500000000000000000000233561420207747400171720ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import numpy as np from phonopy import PhonopyQHA from phonopy.file_IO import read_efe, read_thermal_properties_yaml, read_v_e from phonopy.units import EVAngstromToGPa def get_options(): import argparse parser = argparse.ArgumentParser(description="Phonopy-QHA command-line-tool") parser.set_defaults( pressure=0.0, is_graph_plot=False, is_graph_save=False, is_bulk_modulus_only=False, efe_file=None, eos="vinet", thin_number=10, tmax=1000.0, ) parser.add_argument( "-b", dest="is_bulk_modulus_only", action="store_true", help="Just show Bulk modulus from v-e data", ) parser.add_argument( "--eos", dest="eos", help="Choise of EOS among vinet, birch_murnaghan, and murnaghan", ) parser.add_argument( "--exclude_imaginary", dest="exclude_imaginary", action="store_true", help="Exclude volumes that show imaginary modes", ) parser.add_argument( "-p", "--plot", dest="is_graph_plot", action="store_true", help="Plot data" ) parser.add_argument( "--pressure", dest="pressure", type=float, help="Pressure in GPa" ) parser.add_argument( "--efe", "--electronic-free-energy", dest="efe_file", nargs=1, help="Read electronic free energies at temperatures and volumes", ) parser.add_argument( "-s", "--save", dest="is_graph_save", action="store_true", help="Save plot data in pdf", ) parser.add_argument( "--sparse", dest="thin_number", type=int, help=( "Thin out the F-V plots of temperature. The value is " "used as deviser of number of temperature points." ), ) parser.add_argument( "--tmax", dest="tmax", type=float, help="Maximum calculated temperature" ) parser.add_argument( "filenames", nargs="*", help="Filenames of e-v.dat and thermal_properties.yaml's", ) args = parser.parse_args() return args def main(args): if args.is_graph_save: import matplotlib matplotlib.use("Agg") matplotlib.rc("pdf", fonttype=42) # Choose EOS if args.eos == "birch_murnaghan": print("# Third-order Birch-Murnaghan EOS") elif args.eos == "murnaghan": print("# Murnaghan EOS") else: print("# Vinet EOS") # Show bulk modulus of v-e data if args.is_bulk_modulus_only: if args.efe_file: print("--efe optin can't be used with -b option") sys.exit(1) volumes, electronic_energies = read_v_e(args.filenames[0]) electronic_energies += volumes * args.pressure / EVAngstromToGPa bulk_modulus = PhonopyQHA( volumes, electronic_energies=electronic_energies, eos=args.eos ) parameters = bulk_modulus.get_bulk_modulus_parameters() print("Volume: %f" % parameters[3]) print("Energy: %f" % parameters[0]) print("Bulk modulus: %f" % (parameters[1] * EVAngstromToGPa)) print("Parameters: %f %f %f %f" % tuple(parameters)) if args.is_graph_plot: bulk_modulus.plot_bulk_modulus().show() # These lines commented out are to print E-V points on the curve fitted. # def eos(v): # params = bulk_modulus._bulk_modulus.get_parameters() # _eos = bulk_modulus._bulk_modulus.get_eos() # return _eos(v, *params) # print("E-V values") # for v in volumes: # print(v, eos(v)) sys.exit(0) ######################## # Read data from files # ######################## volumes, electronic_energies = read_v_e(args.filenames[0]) electronic_energies += volumes * args.pressure / EVAngstromToGPa # Check number of files in e-v.dat case if len(volumes) != len(args.filenames[1:]): print( "The number of thermal_properites.yaml files (%d) " "is inconsisten with" % len(args.filenames[1:]) ) print("the number of e-v data (%d)." % len(volumes)) sys.exit(1) if args.efe_file: _temperatures, electronic_energies = read_efe(args.efe_file[0]) if len(volumes) != electronic_energies.shape[1]: print( "%s and %s are inconsistent for the volume points." % (args.filenames[0], args.efe_file[0]) ) sys.exit(1) ( temperatures, cv, entropy, fe_phonon, num_modes, num_integrated_modes, ) = read_thermal_properties_yaml(args.filenames[1:]) if args.efe_file: if ( len(temperatures) >= len(_temperatures) and ( np.abs(temperatures[: len(_temperatures)] - _temperatures) > 1e-5 ).any() ) or ( len(temperatures) < len(_temperatures) and (np.abs(temperatures - _temperatures[: len(temperatures)]) > 1e-5).any() ): print( "Inconsistency is found in temperatures in %s and " "thermal_properties.yaml files." % args.filenames[0] ) sys.exit(1) ######################################################## # Treatment of thermal properties with imaginary modes # ######################################################## if args.exclude_imaginary and num_modes: indices = [] num_imag_modes = np.array(num_modes) - np.array(num_integrated_modes) for i, nim in enumerate(num_imag_modes): if nim < 4: indices.append(i) else: indices = range(len(volumes)) if args.efe_file: electronic_energies = electronic_energies[:, indices] else: electronic_energies = electronic_energies[indices] ########################## # Analyzing and plotting # ########################## phonopy_qha = PhonopyQHA( volumes=volumes[indices], electronic_energies=electronic_energies, eos=args.eos, temperatures=temperatures, free_energy=fe_phonon[:, indices], cv=cv[:, indices], entropy=entropy[:, indices], t_max=args.tmax, verbose=True, ) if num_modes: num_imag_modes = np.array(num_modes) - np.array(num_integrated_modes) for filename, nim in zip( args.filenames[1 : (len(volumes) + 1)], num_imag_modes ): if nim > 3: if args.exclude_imaginary: print("# %s has been excluded." % filename) else: print("# Warning: %s has imaginary modes." % filename) if args.is_graph_plot and not args.is_graph_save: # Plot on display # - Volume vs Helmholtz free energy # - Volume vs Temperature # - Thermal expansion coefficient phonopy_qha.plot_qha(thin_number=args.thin_number).show() if args.is_graph_save: # Volume vs Helmholts free energy phonopy_qha.plot_pdf_helmholtz_volume(thin_number=args.thin_number) # Volume vs Temperature phonopy_qha.plot_pdf_volume_temperature() # Thermal expansion coefficient phonopy_qha.plot_pdf_thermal_expansion() # G vs Temperature phonopy_qha.plot_pdf_gibbs_temperature() # Bulk modulus vs Temperature phonopy_qha.plot_pdf_bulk_modulus_temperature() # C_P vs Temperature phonopy_qha.plot_pdf_heat_capacity_P_numerical() # C_P vs Temperature (poly fit) phonopy_qha.plot_pdf_heat_capacity_P_polyfit() # Gruneisen parameter vs Temperature phonopy_qha.plot_pdf_gruneisen_temperature() phonopy_qha.write_helmholtz_volume() phonopy_qha.write_helmholtz_volume_fitted(thin_number=args.thin_number) phonopy_qha.write_volume_temperature() phonopy_qha.write_thermal_expansion() phonopy_qha.write_gibbs_temperature() phonopy_qha.write_bulk_modulus_temperature() phonopy_qha.write_heat_capacity_P_numerical() phonopy_qha.write_heat_capacity_P_polyfit() phonopy_qha.write_gruneisen_temperature() if __name__ == "__main__": main(get_options()) phonopy-2.13.1/scripts/phonopy-tdplot000077500000000000000000000162311420207747400177210ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2011 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. # Thermal displacement plot (tdplot) # # Usage: # tdplot -i "1 2, 4 5" -o "td.pdf" # # The axis resolved thermal displacements are averaged by root mean # square with the successive indices separated by ",". In this # example, values at a temperature with the indices 1 and 2, 3 and 4 # are averaged by root mean square respectively as follwos: # sqrt( ( x_1 ** 2 + x_2 ** 2 + x_3 ** 2 + x_4 ** 2 ) / 4 ), # and then they are ploted as a function of temperature. # # The definition is that indices correspond to those as follows: # 1 2 3 : X Y Z of the 1st atom, # 4 5 6 : X Y Z of the 2nd atom, # ... import sys import matplotlib.pyplot as plt import numpy as np try: import yaml except ImportError: print("You need to install python-yaml.") sys.exit(1) try: from yaml import CLoader as Loader except ImportError: from yaml import Loader def get_options(): # Parse options import argparse parser = argparse.ArgumentParser(description="Phonopy tdplot command-line-tool") parser.set_defaults( output_filename=None, factor=1.0, td_indices=None, show_legend=False, is_distance=False, is_gnuplot=False, ymax=None, ymin=None, tmax=None, tmin=None, ) parser.add_argument( "-i", "--indices", dest="td_indices", help="Indices like 1 2, 3 4 5 6..." ) parser.add_argument( "--factor", dest="factor", type=float, help="Conversion factor of energy unit to internal electronic energy", ) parser.add_argument( "--ymax", dest="ymax", type=float, help="Maximum value of y axis" ) parser.add_argument( "--ymin", dest="ymin", type=float, help="Minimum value of y axis" ) parser.add_argument( "--tmax", dest="tmax", type=float, help="Maximum value of temperature" ) parser.add_argument( "--tmin", dest="tmin", type=float, help="Minimum value of temperature" ) parser.add_argument( "-o", "--output", dest="output_filename", help="Output filename" ) parser.add_argument( "-l", "--legend", dest="show_legend", action="store_true", help="Show legend" ) parser.add_argument( "--distance", dest="is_distance", action="store_true", help="Plot thermal distance", ) parser.add_argument( "filename", nargs="*", help=( "Filename of phonon thermal displacement result " "(thermal_displacements.yaml)" ), ) args = parser.parse_args() return args def main(args): if not args.is_distance: if len(args.filename) == 0: filename = "thermal_displacements.yaml" else: filename = args.filename[0] yamldata = yaml.load(open(filename).read(), Loader=Loader) td = yamldata["thermal_displacements"] temperatures = [v["temperature"] for v in td] displacements = [v["displacements"] for v in td] displacements = np.array(displacements).reshape(len(temperatures), -1) else: if len(args.filename) == 0: filename = "thermal_distances.yaml" else: filename = args.filename[0] yamldata = yaml.load(open(filename).read(), Loader=Loader) td = yamldata["thermal_distances"] temperatures = [v["temperature"] for v in td] distances = [v["distance"] for v in td] for t, dists in zip(temperatures, distances): print(("%14.7f" * (len(dists) + 1)) % ((t,) + tuple(dists))) print("") print("") print("") sys.exit(0) # Set temperature range tmin_index = 0 tmax_index = len(temperatures) if args.tmin is not None: for i, t in enumerate(temperatures): if t > args.tmin - (temperatures[1] - temperatures[0]) * 0.1: tmin_index = i break if args.tmax is not None: for i, t in enumerate(temperatures): if t > args.tmax + (temperatures[1] - temperatures[0]) * 0.1: tmax_index = i break # Extract indices set_of_indices = [] if args.td_indices is None: set_of_indices.append(range(1, displacements.shape[1] + 1)) else: for v in args.td_indices.split(","): set_of_indices.append([int(x) for x in v.split()]) # Plot fig, ax = plt.subplots() ax.xaxis.set_ticks_position("both") ax.yaxis.set_ticks_position("both") ax.xaxis.set_tick_params(which="both", direction="in") ax.yaxis.set_tick_params(which="both", direction="in") plots = [] for indices in set_of_indices: d = np.zeros(len(temperatures), dtype="double") for i in indices: d += displacements[:, i - 1] (curve,) = plt.plot( temperatures[tmin_index:tmax_index], d[tmin_index:tmax_index] / len(indices) ) plots.append(curve) ax.set_xlim((0, temperatures[tmax_index - 1])) # Set y range if (args.ymin is not None) and (args.ymax is not None): plt.ylim(args.ymin, args.ymax) elif (args.ymin is None) and (args.ymax is not None): plt.ylim(ymax=args.ymax) elif (args.ymin is not None) and (args.ymax is None): plt.ylim(ymin=args.ymin) if args.show_legend: plt.legend(plots, set_of_indices, loc="upper left") # Set output device and show if args.output_filename is not None: plt.rcParams["pdf.fonttype"] = 42 plt.rcParams["font.family"] = "serif" plt.savefig(args.output_filename) else: plt.show() if __name__ == "__main__": main(get_options()) phonopy-2.13.1/scripts/phonopy-vasp-born000077500000000000000000000135071420207747400203250ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2012 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import sys import warnings import numpy as np from phonopy.interface.vasp import get_born_OUTCAR, get_born_vasprunxml def fracval(frac): if frac.find("/") == -1: return float(frac) else: x = frac.split("/") return float(x[0]) / float(x[1]) def get_options(): # Parse options import argparse parser = argparse.ArgumentParser(description="Phonopy vasp-born command-line-tool") parser.set_defaults( num_atoms=None, primitive_axes=None, supercell_matrix=None, symmetrize_tensors=True, read_outcar=False, symprec=1e-5, ) parser.add_argument( "--dim", dest="supercell_matrix", help="Same behavior as DIM tag" ) parser.add_argument( "--pa", "--primitive-axis", "--primitive-axes", dest="primitive_axes", help="Same as PRIMITIVE_AXES tags", ) parser.add_argument( "--nost", "--no-symmetrize-tensors", dest="symmetrize_tensors", action="store_false", help="Prevent from symmetrizing tensors", ) parser.add_argument( "--tolerance", dest="symprec", type=float, help="Symmetry tolerance to search" ) parser.add_argument( "--outcar", dest="read_outcar", action="store_true", help=( "Read OUTCAR instead of vasprun.xml. " "POSCAR is necessary in this case." ), ) parser.add_argument( "filenames", nargs="*", help="Filenames: vasprun.xml or OUTCAR and POSCAR" ) args = parser.parse_args() return args def main(args): if args.filenames: outcar_filename = args.filenames[0] else: if args.read_outcar: outcar_filename = "OUTCAR" else: outcar_filename = "vasprun.xml" if len(args.filenames) > 1: poscar_filename = args.filenames[1] else: poscar_filename = "POSCAR" if args.primitive_axes: vals = [fracval(x) for x in args.primitive_axes.split()] if len(vals) == 9: primitive_axes = np.array(vals).reshape(3, 3) else: print("Primitive axes are incorrectly set.") sys.exit(1) else: primitive_axes = np.eye(3) if args.supercell_matrix: vals = [int(x) for x in args.supercell_matrix.split()] if len(vals) == 9: supercell_matrix = np.reshape(np.array(vals, dtype="intc"), (3, 3)) elif len(vals) == 3: supercell_matrix = np.diag(np.array(vals, dtype="intc")) else: print("Supercell matrix is incorrectly set.") sys.exit(1) else: supercell_matrix = np.eye(3, dtype="intc") with warnings.catch_warnings(): # To catch warnings as error, set warnings.simplefilter("error") warnings.simplefilter("always") try: if args.read_outcar: borns, epsilon, atom_indices = get_born_OUTCAR( poscar_filename=poscar_filename, outcar_filename=outcar_filename, primitive_matrix=primitive_axes, supercell_matrix=supercell_matrix, symmetrize_tensors=args.symmetrize_tensors, symprec=args.symprec, ) else: borns, epsilon, atom_indices = get_born_vasprunxml( filename=outcar_filename, primitive_matrix=primitive_axes, supercell_matrix=supercell_matrix, symmetrize_tensors=args.symmetrize_tensors, symprec=args.symprec, ) except UserWarning: text = "# Symmetry broken" lines = [text] print("\n".join(lines)) sys.exit(0) try: text = "# epsilon and Z* of atoms " text += " ".join(["%d" % n for n in atom_indices + 1]) lines = [text] lines.append(("%13.8f " * 9) % tuple(epsilon.flatten())) for z in borns: lines.append(("%13.8f " * 9) % tuple(z.flatten())) except Exception: sys.exit(1) else: print("\n".join(lines)) sys.exit(0) sys.exit(1) if __name__ == "__main__": main(get_options()) phonopy-2.13.1/scripts/phonopy-vasp-efe000077500000000000000000000115471420207747400201260ustar00rootroot00000000000000#!/usr/bin/env python # Copyright (C) 2018 Atsushi Togo # All rights reserved. # # This file is part of phonopy. # # Redistribution and use in source and binary forms, with or without # modification, are permitted provided that the following conditions # are met: # # * Redistributions of source code must retain the above copyright # notice, this list of conditions and the following disclaimer. # # * Redistributions in binary form must reproduce the above copyright # notice, this list of conditions and the following disclaimer in # the documentation and/or other materials provided with the # distribution. # # * Neither the name of the phonopy project nor the names of its # contributors may be used to endorse or promote products derived # from this software without specific prior written permission. # # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. import io import os import sys import numpy as np from phonopy.interface.vasp import VasprunxmlExpat from phonopy.qha.electron import get_free_energy_at_T """Calculate electronic free energy from vasprun.xml at temperatures Here the free energy is approximately given by: energy(sigma->0) - energy(T=0) + energy(T) - entropy(T) * T """ def get_options(): # Parse options import argparse parser = argparse.ArgumentParser(description="Phonopy vasp-born command-line-tool") parser.set_defaults(tmax=1000.0, tmin=0.0, tstep=10.0) parser.add_argument( "--tmax", dest="tmax", type=float, help="Maximum calculated temperature" ) parser.add_argument( "--tmin", dest="tmin", type=float, help="Minimum calculated temperature" ) parser.add_argument( "--tstep", dest="tstep", type=float, help="Calculated temperature step" ) parser.add_argument( "filenames", nargs="*", help="Filenames: vasprun.xml's of all volumes in correct order", ) args = parser.parse_args() return args def read_vasprunxml(filename): if not os.path.exists(filename): print("File %s not found." % filename) sys.exit(1) with io.open(filename, "rb") as f: vxml = VasprunxmlExpat(f) if not vxml.parse(): print("Warning: Probably xml structure of %s is broken." % filename) return vxml print("Opening %s failed." % filename) sys.exit(1) def get_free_energy_lines(temperatures, free_energies): lines = [] n_vol = free_energies.shape[1] for t, fe in zip(temperatures, free_energies): lines.append(("%10.4f " + " %15.8f" * n_vol) % ((t,) + tuple(fe))) return lines def get_fe_ev_lines(args): volumes = [] energy_sigma0 = [] free_energies = [] temperatures = None for filename in args.filenames: vxml = read_vasprunxml(filename) weights = vxml.k_weights eigenvalues = vxml.eigenvalues[:, :, :, 0] n_electrons = vxml.NELECT energy = vxml.energies[-1, 1] temps, fe = get_free_energy_at_T( args.tmin, args.tmax, args.tstep, eigenvalues, weights, n_electrons ) volumes.append(vxml.volume[-1]) energy_sigma0.append(energy) free_energies.append(energy - fe[0] + fe) if temperatures is None: temperatures = temps else: assert (np.abs(temperatures - temps) < 1e-5).all() lines_fe = [] lines_fe.append(("# volume: " + " %15.8f" * len(volumes)) % tuple(volumes)) lines_fe.append("# T(K) Free energies") lines_fe += get_free_energy_lines(temperatures, np.transpose(free_energies)) lines_ev = ["# cell volume energy of cell other than phonon"] lines_ev += ["%20.8f %20.8f" % (v, e) for v, e in zip(volumes, energy_sigma0)] return lines_fe, lines_ev def main(args): lines_fe, lines_ev = get_fe_ev_lines(args) with open("fe-v.dat", "w") as w: w.write("\n".join(lines_fe)) w.write("\n") print('* Electronic free energies are written in "fe-v.dat".') with open("e-v.dat", "w") as w: w.write("\n".join(lines_ev)) w.write("\n") print('* energy (sigma->0) and volumes are written in "e-v.dat".') if __name__ == "__main__": main(get_options()) phonopy-2.13.1/setup.py000066400000000000000000000110211420207747400150060ustar00rootroot00000000000000"""Setup script of phonopy.""" import os import sysconfig import numpy with_openmp = False try: from setuptools import Extension, setup use_setuptools = True print("setuptools is used.") except ImportError: from distutils.core import Extension, setup use_setuptools = False print("distutils is used.") include_dirs_numpy = [numpy.get_include()] cc = None if "CC" in os.environ: if "clang" in os.environ["CC"]: cc = "clang" if "gcc" in os.environ["CC"]: cc = "gcc" # Workaround Python issue 21121 config_var = sysconfig.get_config_var("CFLAGS") if config_var is not None and "-Werror=declaration-after-statement" in config_var: os.environ["CFLAGS"] = config_var.replace("-Werror=declaration-after-statement", "") ###################### # _phonopy extension # ###################### include_dirs_phonopy = [ "c", ] + include_dirs_numpy sources_phonopy = [ "c/_phonopy.c", "c/phonopy.c", "c/dynmat.c", "c/derivative_dynmat.c", "c/rgrid.c", "c/tetrahedron_method.c", ] if with_openmp: extra_compile_args_phonopy = [ "-fopenmp", ] if cc == "gcc": extra_link_args_phonopy = [ "-lgomp", ] elif cc == "clang": extra_link_args_phonopy = ["-lomp"] else: extra_link_args_phonopy = [ "-lgomp", ] else: extra_compile_args_phonopy = [] extra_link_args_phonopy = [] extension_phonopy = Extension( "phonopy._phonopy", extra_compile_args=extra_compile_args_phonopy, extra_link_args=extra_link_args_phonopy, include_dirs=include_dirs_phonopy, sources=sources_phonopy, ) ext_modules_phonopy = [ extension_phonopy, ] packages_phonopy = [ "phonopy", "phonopy.cui", "phonopy.gruneisen", "phonopy.harmonic", "phonopy.interface", "phonopy.phonon", "phonopy.qha", "phonopy.spectrum", "phonopy.structure", "phonopy.unfolding", ] scripts_phonopy = [ "scripts/phonopy", "scripts/phonopy-load", "scripts/phonopy-qha", "scripts/phonopy-bandplot", "scripts/phonopy-vasp-born", "scripts/phonopy-vasp-efe", "scripts/phonopy-crystal-born", "scripts/phonopy-calc-convert", "scripts/phonopy-propplot", "scripts/phonopy-tdplot", "scripts/phonopy-gruneisen", "scripts/phonopy-gruneisenplot", "scripts/phonopy-pdosplot", ] if __name__ == "__main__": version_nums = [] with open("phonopy/version.py") as f: for line in f: if "__version__" in line: for i, num in enumerate(line.split()[2].strip('"').split(".")): version_nums.append(int(num)) break # # To deploy to pypi/conda by travis-CI if os.path.isfile("__nanoversion__.txt"): nanoversion = 0 with open("__nanoversion__.txt") as nv: try: for line in nv: nanoversion = int(line.strip()) break except ValueError: pass if nanoversion != 0: version_nums.append(nanoversion) if len(version_nums) < 3: print("Failed to get version number in setup.py.") raise version = ".".join(["%s" % n for n in version_nums[:3]]) if len(version_nums) > 3: version += "-%d" % version_nums[3] print(version) if use_setuptools: setup( name="phonopy", version=version, description="This is the phonopy module.", author="Atsushi Togo", author_email="atz.togo@gmail.com", url="https://phonopy.github.io/phonopy/", packages=packages_phonopy, python_requires=">=3.7", install_requires=[ "numpy>=1.15.0", "PyYAML", "matplotlib>=2.2.2", "h5py", "spglib", ], extras_require={"cp2k": ["cp2k-input-tools"]}, provides=["phonopy"], scripts=scripts_phonopy, ext_modules=ext_modules_phonopy, ) else: setup( name="phonopy", version=version, description="This is the phonopy module.", author="Atsushi Togo", author_email="atz.togo@gmail.com", url="https://phonopy.github.io/phonopy/", packages=packages_phonopy, requires=["numpy", "PyYAML", "matplotlib", "h5py", "spglib"], provides=["phonopy"], scripts=scripts_phonopy, ext_modules=ext_modules_phonopy, ) phonopy-2.13.1/test/000077500000000000000000000000001420207747400142605ustar00rootroot00000000000000phonopy-2.13.1/test/BORN_NaCl000066400000000000000000000002051420207747400156350ustar00rootroot0000000000000014.400 2.43533967 0 0 0 2.43533967 0 0 0 2.43533967 1.086875 0 0 0 1.086875 0 0 0 1.086875 -1.086875 0 0 0 -1.086875 0 0 0 -1.086875 phonopy-2.13.1/test/BORN_SnO2000066400000000000000000000006301420207747400156030ustar00rootroot00000000000000# epsilon and Z* of atoms 1 5 4.86254650 0.00000000 0.00000000 0.00000000 4.86254650 0.00000000 0.00000000 0.00000000 4.88556982 -2.04586183 0.74685500 0.00000000 0.74685500 -2.04586183 0.00000000 0.00000000 0.00000000 -2.24229768 4.09172366 -0.47201182 0.00000000 -0.47201182 4.09172366 0.00000000 0.00000000 0.00000000 4.48459536 phonopy-2.13.1/test/BORN_TiO2000066400000000000000000000006301420207747400155770ustar00rootroot00000000000000# epsilon and Z* of atoms 1 9 7.10729047 0.00000000 0.00000000 0.00000000 7.10729047 0.00000000 0.00000000 0.00000000 6.41993410 -5.54435990 0.00000000 0.00000000 0.00000000 -1.11960146 -0.00000000 0.00000000 0.00000000 -2.89515567 6.66396136 0.00000000 0.00000000 0.00000000 6.66396136 -0.00000000 0.00000000 0.00000000 5.79031133 phonopy-2.13.1/test/FORCE_SETS_NaCl000066400000000000000000000142121420207747400165740ustar00rootroot0000000000000064 2 1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0180619400 0.0000000000 0.0000000000 0.0030240400 0.0000000000 0.0000000000 -0.0000434000 0.0000000000 0.0000000000 0.0001066900 0.0000000000 0.0000000000 -0.0000434000 0.0000000000 0.0000000000 0.0001066900 0.0000000000 0.0000000000 -0.0001589900 0.0000000000 0.0000000000 0.0001344200 0.0000000000 0.0000000000 -0.0005716800 -0.0000021200 -0.0000021200 0.0003817600 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0.0000000000 0.0000000000 0.0014451700 -0.0011741000 0.0000000000 0.0028528700 0.0034308300 0.0034066700 0.0148538900 0.0000000000 0.0011689400 0.0028535400 -0.0034308300 0.0034066700 0.0148538900 -0.0584914800 0.0000000000 0.0240625100 0.0000000000 0.0000000000 0.0042604600 0.0584914800 0.0000000000 0.0240625100 0.0002707500 -0.0071660100 -0.0023050200 0.0000000000 -0.0016747600 -0.0000891700 -0.0002707500 -0.0071660100 -0.0023050200 0.0002707500 0.0071660100 -0.0023050200 0.0000000000 0.0016747600 -0.0000891700 -0.0002707500 0.0071660100 -0.0023050200 phonopy-2.13.1/test/POSCAR_NaCl000066400000000000000000000013361420207747400160720ustar00rootroot00000000000000Na Cl 1.00000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 4 4 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 phonopy-2.13.1/test/conftest.py000066400000000000000000000260151420207747400164630ustar00rootroot00000000000000"""Pytest configuration.""" import os from typing import Tuple import numpy as np import pytest import phonopy from phonopy import Phonopy from phonopy.structure.atoms import PhonopyAtoms current_dir = os.path.dirname(os.path.abspath(__file__)) @pytest.fixture(scope="session") def ph_si() -> Phonopy: """Return Phonopy class instance of Si-prim 2x2x2.""" yaml_filename = os.path.join(current_dir, "phonopy_params_Si.yaml") return phonopy.load( yaml_filename, is_compact_fc=False, log_level=1, produce_fc=True, ) @pytest.fixture(scope="session") def ph_nacl() -> Phonopy: """Return Phonopy class instance of NaCl 2x2x2.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl") born_filename = os.path.join(current_dir, "BORN_NaCl") return phonopy.load( yaml_filename, force_sets_filename=force_sets_filename, born_filename=born_filename, is_compact_fc=False, log_level=1, produce_fc=True, ) @pytest.fixture(scope="session") def ph_nacl_nofcsym() -> Phonopy: """Return Phonopy class instance of NaCl 2x2x2 without symmetrizing fc2.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl") born_filename = os.path.join(current_dir, "BORN_NaCl") return phonopy.load( yaml_filename, force_sets_filename=force_sets_filename, born_filename=born_filename, symmetrize_fc=False, log_level=1, produce_fc=True, ) @pytest.fixture(scope="session") def ph_nacl_compact_fcsym() -> Phonopy: """Return Phonopy class instance of NaCl 2x2x2 with compact fc2.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl") born_filename = os.path.join(current_dir, "BORN_NaCl") return phonopy.load( yaml_filename, force_sets_filename=force_sets_filename, born_filename=born_filename, is_compact_fc=True, log_level=1, produce_fc=True, ) @pytest.fixture(scope="session") def ph_nacl_nonac() -> Phonopy: """Return Phonopy class instance of NaCl 2x2x2 without NAC.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl") return phonopy.load( yaml_filename, force_sets_filename=force_sets_filename, is_nac=False, is_compact_fc=False, log_level=1, produce_fc=True, ) @pytest.fixture(scope="session") def ph_nacl_nonac_compact_fc() -> Phonopy: """Return Phonopy class instance of NaCl 2x2x2 without NAC with compact fc2.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl") return phonopy.load( yaml_filename, force_sets_filename=force_sets_filename, is_nac=False, is_compact_fc=True, log_level=1, produce_fc=True, ) @pytest.fixture(scope="session") def ph_nacl_nonac_dense_svecs() -> Phonopy: """Return Phonopy class instance of NaCl 2x2x2 without NAC with dense svecs.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl") return phonopy.load( yaml_filename, force_sets_filename=force_sets_filename, is_nac=False, is_compact_fc=True, store_dense_svecs=True, log_level=1, produce_fc=True, ) @pytest.fixture(scope="session") def ph_sno2() -> Phonopy: """Return Phonopy class instance of rutile SnO2 2x2x3.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_SnO2.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_SnO2") born_filename = os.path.join(current_dir, "BORN_SnO2") return phonopy.load( yaml_filename, force_sets_filename=force_sets_filename, born_filename=born_filename, is_compact_fc=False, log_level=1, produce_fc=True, ) @pytest.fixture(scope="session") def ph_tio2() -> Phonopy: """Return Phonopy class instance of anataze TiO2 3x3x1.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_TiO2.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_TiO2") born_filename = os.path.join(current_dir, "BORN_TiO2") return phonopy.load( yaml_filename, force_sets_filename=force_sets_filename, born_filename=born_filename, is_compact_fc=False, log_level=1, produce_fc=True, ) @pytest.fixture(scope="session") def ph_zr3n4() -> Phonopy: """Return Phonopy class instance of anataze Zr3N4 1x1x1.""" yaml_filename = os.path.join(current_dir, "phonopy_params_Zr3N4.yaml") return phonopy.load( yaml_filename, is_compact_fc=False, log_level=1, produce_fc=True ) @pytest.fixture(scope="session") def ph_tipn3() -> Phonopy: """Return Phonopy class instance of anataze TiPN3 4x2x1.""" yaml_filename = os.path.join(current_dir, "phonopy_params_TiPN3.yaml.xz") return phonopy.load( yaml_filename, is_compact_fc=False, log_level=1, produce_fc=True ) @pytest.fixture(scope="session") def ph_nacl_gruneisen() -> Tuple[Phonopy, Phonopy, Phonopy]: """Return Phonopy class instances of NaCl 2x2x2 at three volumes.""" ph0 = phonopy.load( os.path.join(current_dir, "phonopy_params_NaCl-1.00.yaml.xz"), log_level=1, produce_fc=True, ) ph_minus = phonopy.load( os.path.join(current_dir, "phonopy_params_NaCl-0.995.yaml.xz"), log_level=1, produce_fc=True, ) ph_plus = phonopy.load( os.path.join(current_dir, "phonopy_params_NaCl-1.005.yaml.xz"), log_level=1, produce_fc=True, ) return ph0, ph_minus, ph_plus @pytest.fixture(scope="session") def convcell_sio2() -> PhonopyAtoms: """Return PhonopyAtoms class instance of rutile SiO2.""" symbols = ["Si"] * 2 + ["O"] * 4 lattice = [[4.65, 0, 0], [0, 4.75, 0], [0, 0, 3.25]] points = [ [0.0, 0.0, 0.0], [0.5, 0.5, 0.5], [0.3, 0.3, 0.0], [0.7, 0.7, 0.0], [0.2, 0.8, 0.5], [0.8, 0.2, 0.5], ] return PhonopyAtoms(cell=lattice, scaled_positions=points, symbols=symbols) @pytest.fixture(scope="session") def primcell_si() -> PhonopyAtoms: """Return PhonopyAtoms class instance of primitive cell of Si.""" symbols = ["Si"] * 2 lattice = [[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]] points = [[0.75, 0.75, 0.75], [0.5, 0.5, 0.5]] return PhonopyAtoms(cell=lattice, scaled_positions=points, symbols=symbols) @pytest.fixture(scope="session") def convcell_nacl() -> PhonopyAtoms: """Return PhonopyAtoms instance of conventional unit cell of NaCl.""" symbols = ["Na"] * 4 + ["Cl"] * 4 a = 5.6903014761756712 lattice = [[a, 0, 0], [0, a, 0], [0, 0, a]] points = [ [0.0, 0.0, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0], [0.5, 0.5, 0.5], [0.5, 0.0, 0.0], [0.0, 0.5, 0.0], [0.0, 0.0, 0.5], ] return PhonopyAtoms(cell=lattice, scaled_positions=points, symbols=symbols) @pytest.fixture(scope="session") def primcell_nacl() -> PhonopyAtoms: """Return PhonopyAtoms class instance of primitive cell of NaCl.""" symbols = ["Na", "Cl"] x = 5.6903014761756712 / 2 lattice = [[0, x, x], [x, 0, x], [x, x, 0]] points = [[0, 0, 0], [0.5, 0.5, 0.5]] return PhonopyAtoms(cell=lattice, scaled_positions=points, symbols=symbols) @pytest.fixture(scope="session") def convcell_cr() -> PhonopyAtoms: """Return PhonopyAtoms class instance of primitive cell of Cr.""" symbols = ["Cr"] * 2 a = 2.812696943681890 lattice = [[a, 0, 0], [0, a, 0], [0, 0, a]] points = [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]] return PhonopyAtoms(cell=lattice, scaled_positions=points, symbols=symbols) @pytest.fixture(scope="session") def helper_methods(): """Return methods to compare cells.""" class HelperMethods: @classmethod def compare_cells_with_order( cls, cell: PhonopyAtoms, cell_ref: PhonopyAtoms, symprec=1e-5 ): """Compare two cells with the same orders of positions.""" np.testing.assert_allclose(cell.cell, cell_ref.cell, atol=symprec) cls.compare_positions_with_order( cell.scaled_positions, cell_ref.scaled_positions, cell.cell ) np.testing.assert_array_equal(cell.numbers, cell_ref.numbers) np.testing.assert_allclose(cell.masses, cell_ref.masses, atol=symprec) if cell.magnetic_moments is None: assert cell_ref.magnetic_moments is None else: np.testing.assert_allclose( cell.magnetic_moments, cell_ref.magnetic_moments, atol=symprec ) @classmethod def compare_positions_with_order(cls, pos, pos_ref, lattice, symprec=1e-5): """Compare two lists of positions and orders. lattice : Basis vectors in row vectors. """ diff = pos - pos_ref diff -= np.rint(diff) dist = (np.dot(diff, lattice) ** 2).sum(axis=1) assert (dist < symprec).all() @classmethod def compare_cells( cls, cell: PhonopyAtoms, cell_ref: PhonopyAtoms, symprec=1e-5 ): """Compare two cells where position orders can be different.""" np.testing.assert_allclose(cell.cell, cell_ref.cell, atol=symprec) indices = cls.compare_positions_in_arbitrary_order( cell.scaled_positions, cell_ref.scaled_positions, cell.cell ) np.testing.assert_array_equal(cell.numbers, cell_ref.numbers[indices]) np.testing.assert_allclose( cell.masses, cell_ref.masses[indices], atol=symprec ) if cell.magnetic_moments is None: assert cell_ref.magnetic_moments is None else: np.testing.assert_allclose( cell.magnetic_moments, cell_ref.magnetic_moments[indices], atol=symprec, ) @classmethod def compare_positions_in_arbitrary_order( cls, pos_in, pos_ref, lattice, symprec=1e-5 ): """Compare two sets of positions irrespective of orders. lattice : Basis vectors in row vectors. """ indices = [] for pos in pos_in: diff = pos_ref - pos diff -= np.rint(diff) dist = (np.dot(diff, lattice) ** 2).sum(axis=1) matches = np.where(dist < symprec)[0] assert len(matches) == 1 indices.append(matches[0]) return indices return HelperMethods phonopy-2.13.1/test/gruneisen/000077500000000000000000000000001420207747400162575ustar00rootroot00000000000000phonopy-2.13.1/test/gruneisen/test_gruneisen.py000066400000000000000000000116231420207747400216720ustar00rootroot00000000000000"""Tests for mode Grueneisen parameter calculations.""" import numpy as np from phonopy.api_gruneisen import PhonopyGruneisen from phonopy.phonon.band_structure import get_band_qpoints g_mesh = """0.12500 0.12500 0.12500 1.04385 1.04385 1.68241 4.56751 4.56751 7.32195 2.38570 2.38570 1.07782 2.71789 2.71789 1.14708 0.37500 0.12500 0.12500 2.29266 2.63503 3.82479 4.06171 4.68276 6.60720 0.75436 2.92943 1.47937 2.55250 2.77701 1.20036 -0.37500 0.12500 0.12500 3.07344 3.48896 3.91785 4.14173 4.98868 6.08005 1.89395 1.99378 2.33219 2.73322 1.49340 1.29484 -0.12500 0.12500 0.12500 1.69982 1.88158 3.16537 4.49215 4.65310 6.74445 0.95084 1.42584 2.02329 2.68580 2.77269 1.14648 0.37500 0.37500 0.12500 2.28442 2.55009 4.45582 4.52108 4.75914 5.67818 0.56672 0.74916 2.10550 2.58308 2.80330 1.29811 0.62500 0.37500 0.12500 3.10169 3.72884 3.84990 4.62905 5.05864 5.16538 0.75942 0.78216 1.15448 2.30108 2.49176 2.49031 -0.12500 0.37500 0.12500 2.82346 3.32426 3.91327 4.62218 4.76938 5.82155 0.76246 1.98425 2.02484 2.04431 2.69811 1.34916 -0.37500 -0.37500 0.12500 2.59000 2.90443 4.17309 4.82480 5.01936 5.18587 0.46441 0.51933 0.41135 2.79428 2.46040 2.73791 0.37500 0.37500 0.37500 2.81962 2.81962 4.10816 4.10816 4.50450 6.61282 2.41042 2.41042 2.62666 2.62666 1.22028 1.22182 0.62500 0.37500 0.37500 3.24912 3.44175 4.14300 4.54509 4.95687 5.44715 1.63622 0.53249 2.81233 1.63424 2.32545 1.68339 """ g_mesh_weights = [2, 6, 6, 6, 6, 12, 12, 6, 2, 6] band_distances = [ 0.00000, 0.01524, 0.03048, 0.04573, 0.06097, 0.07621, 0.09145, 0.10670, 0.12194, 0.13718, ] band_qpoints = [ [0.05, 0.05, 0.05], [0.1, 0.1, 0.1], [0.15, 0.15, 0.15], [0.2, 0.2, 0.2], [0.25, 0.25, 0.25], [0.3, 0.3, 0.3], [0.35, 0.35, 0.35], [0.4, 0.4, 0.4], [0.45, 0.45, 0.45], [0.5, 0.5, 0.5], ] band_freqs = [ [0.42308, 0.42308, 0.68031, 4.64043, 4.64043, 7.42914], [0.83972, 0.83972, 1.35220, 4.59739, 4.59739, 7.36643], [1.24443, 1.24443, 2.00744, 4.53339, 4.53339, 7.27021], [1.63317, 1.63317, 2.63788, 4.45593, 4.45593, 7.14938], [2.00294, 2.00294, 3.23475, 4.36962, 4.36962, 7.01118], [2.35072, 2.35072, 3.78773, 4.27444, 4.27444, 6.85963], [2.67175, 2.67175, 4.28363, 4.16713, 4.16713, 6.69691], [2.95657, 2.95657, 4.70278, 4.04627, 4.04627, 6.52914], [3.18151, 3.18151, 5.00801, 3.92482, 3.92482, 6.38074], [3.27963, 3.27963, 5.12773, 3.86212, 3.86212, 6.31436], ] band_gammas = [ [2.36459, 2.36459, 1.05823, 2.68689, 2.68689, 1.11547], [2.37765, 2.37765, 1.06969, 2.70671, 2.70671, 1.13436], [2.39379, 2.39379, 1.08730, 2.72775, 2.72775, 1.16105], [2.40734, 2.40734, 1.10963, 2.73745, 2.73745, 1.18954], [2.41461, 2.41461, 1.13585, 2.72714, 2.72714, 1.21346], [2.41536, 2.41536, 1.16600, 2.69593, 2.69593, 1.22738], [2.41229, 2.41229, 1.20083, 2.65080, 2.65080, 1.22756], [2.40875, 2.40875, 1.24105, 2.60380, 2.60380, 1.21218], [2.40561, 2.40561, 1.28357, 2.56938, 2.56938, 1.18435], [2.40258, 2.40258, 1.30649, 2.55861, 2.55861, 1.16628], ] def test_gruneisen_mesh(ph_nacl_gruneisen): """Test of mode Grueneisen parameter calculation on sampling mesh.""" ph0, ph_minus, ph_plus = ph_nacl_gruneisen phg = PhonopyGruneisen(ph0, ph_minus, ph_plus) phg.set_mesh([4, 4, 4]) # qpoints, weights, freqs, eigvecs, gamma = phg.get_mesh() weights = [] g_mesh_vals = np.reshape(np.asarray(g_mesh.split(), dtype="double"), (-1, 15)) for i, (qpt, w, freqs, _, gammas) in enumerate(zip(*phg.get_mesh())): weights.append(w) # print(" ".join(["%.5f" % v for v in qpt])) # print(" ".join(["%.5f" % v for v in freqs])) # print(" ".join(["%.5f" % v for v in gammas])) np.testing.assert_allclose(np.r_[qpt, freqs, gammas], g_mesh_vals[i], atol=1e-5) np.testing.assert_array_equal(weights, g_mesh_weights) def test_gruneisen_band(ph_nacl_gruneisen): """Test of mode Grueneisen parameter calculation along band paths.""" paths = get_band_qpoints([[[0.05, 0.05, 0.05], [0.5, 0.5, 0.5]]], npoints=10) ph0, ph_minus, ph_plus = ph_nacl_gruneisen phg = PhonopyGruneisen(ph0, ph_minus, ph_plus) phg.set_band_structure(paths) qpoints, distances, freqs, _, gammas = phg.get_band_structure() # print(", ".join(["%.5f" % v for v in distances[0]])) np.testing.assert_allclose(distances[0], band_distances, atol=1e-5) np.testing.assert_allclose(qpoints[0], band_qpoints, atol=1e-5) # for line in freqs[0].reshape(-1, 6): # print(", ".join(["%.5f" % v for v in line])) for freqs_q, band_freqs_q in zip(freqs[0], band_freqs): np.testing.assert_allclose(np.sort(freqs_q), np.sort(band_freqs_q), atol=1e-5) # for line in gammas[0].reshape(-1, 6): # print(", ".join(["%.5f" % v for v in line])) for gammas_q, band_gammas_q in zip(gammas[0], band_gammas): np.testing.assert_allclose(np.sort(gammas_q), np.sort(band_gammas_q), atol=1e-5) phonopy-2.13.1/test/harmonic/000077500000000000000000000000001420207747400160605ustar00rootroot00000000000000phonopy-2.13.1/test/harmonic/test_derivative_dynmat.py000066400000000000000000000041371420207747400232140ustar00rootroot00000000000000"""Tests for routines in derivative_dynmat.py.""" import numpy as np from phonopy import Phonopy from phonopy.harmonic.derivative_dynmat import DerivativeOfDynamicalMatrix ddm_ph_nacl = [ -0.2568036, 0.6947168, 0.0337825, 0.0342511, 0.0337825, 0.0342511, 0.6947168, 0.0561427, 0.0342511, 0.1430624, 0.0342511, 0.1430624, 2.0750808, -1.5152406, 2.0750808, -1.5152406, -1.5152406, 1.3859454, -1.5152406, 1.3859454, 2.0750808, -1.5152406, 2.0750808, -1.5152406, -1.5152406, 1.3859454, -1.5152406, 1.3859454, ] ddm_ph_nacl_nonac = [ 0.8832905, -0.2233653, 0.0337825, 0.0342511, 0.0337825, 0.0342511, -0.2233653, 0.7954454, 0.0342511, 0.1430624, 0.0342511, 0.1430624, 0.3493735, -0.1255825, 0.3493735, -0.1255825, -0.1255825, 0.2668973, -0.1255825, 0.2668973, 0.3493735, -0.1255825, 0.3493735, -0.1255825, -0.1255825, 0.2668973, -0.1255825, 0.2668973, ] def test_ddm_nac(ph_nacl: Phonopy): """Test by NaCl.""" _assert(ph_nacl, ddm_ph_nacl) def test_ddm_nac_compact(ph_nacl_compact_fcsym: Phonopy): """Test by NaCl with compact fc.""" _assert(ph_nacl_compact_fcsym, ddm_ph_nacl) def test_ddm_nonac(ph_nacl_nonac: Phonopy): """Test by NaCl without NAC.""" _assert(ph_nacl_nonac, ddm_ph_nacl_nonac) def test_ddm_nonac_compact(ph_nacl_nonac_compact_fc: Phonopy): """Test by NaCl without NAC and with compact fc.""" _assert(ph_nacl_nonac_compact_fc, ddm_ph_nacl_nonac) def _assert(ph: Phonopy, ref_vals, show=False): dynmat = ph.dynamical_matrix ddynmat = DerivativeOfDynamicalMatrix(dynmat) ddynmat.run([0, 0.1, 0.1]) ddm = ddynmat.d_dynamical_matrix condition = np.abs(ddm) > 1e-8 vals = np.extract(condition, ddm).real if show: _show(vals) np.testing.assert_allclose(vals, ref_vals, rtol=0, atol=1e-7) def _show(vals): for i, v in enumerate(vals): print("%.7f, " % v, end="") if (i + 1) % 5 == 0: print("") phonopy-2.13.1/test/harmonic/test_displacements.py000066400000000000000000000111251420207747400223240ustar00rootroot00000000000000"""Tests for displacements.""" from copy import deepcopy import numpy as np from phonopy import Phonopy def test_nacl(ph_nacl: Phonopy): """Test displacements of NaCl 2x2x2.""" dataset = deepcopy(ph_nacl.dataset) disp_ref = [[0, 0.01, 0.0, 0.0], [32, 0.01, 0.0, 0.0]] np.testing.assert_allclose(ph_nacl.displacements, disp_ref, atol=1e-8) ph_nacl.generate_displacements() np.testing.assert_allclose(ph_nacl.displacements, disp_ref, atol=1e-8) ph_nacl.dataset = dataset def test_si(ph_si: Phonopy): """Test displacements of Si.""" dataset = deepcopy(ph_si.dataset) disp_ref = [[0, 0.0, 0.0070710678118655, 0.0070710678118655]] np.testing.assert_allclose(ph_si.displacements, disp_ref, atol=1e-8) ph_si.generate_displacements() np.testing.assert_allclose(ph_si.displacements, disp_ref, atol=1e-8) ph_si.dataset = dataset def test_sno2(ph_sno2: Phonopy): """Test displacements of SnO2.""" dataset = deepcopy(ph_sno2.dataset) disp_ref = [ [0, 0.01, 0.0, 0.0], [0, -0.01, 0.0, 0.0], [0, 0.0, 0.0, 0.01], [48, 0.01, 0.0, 0.0], [48, 0.0, 0.0, 0.01], ] np.testing.assert_allclose(ph_sno2.displacements, disp_ref, atol=1e-8) ph_sno2.generate_displacements() disp_gen = [ [0, 0.007032660602415084, 0.0, 0.007109267532681459], [0, -0.007032660602415084, 0.0, -0.007109267532681459], [48, 0.007032660602415084, 0.0, 0.007109267532681459], ] np.testing.assert_allclose(ph_sno2.displacements, disp_gen, atol=1e-8) ph_sno2.dataset = dataset def test_tio2(ph_tio2: Phonopy): """Test displacements of TiO2.""" dataset = deepcopy(ph_tio2.dataset) disp_ref = [ [0, 0.01, 0.0, 0.0], [0, 0.0, 0.01, 0.0], [0, 0.0, 0.0, 0.01], [0, 0.0, 0.0, -0.01], [72, 0.01, 0.0, 0.0], [72, 0.0, 0.0, 0.01], ] np.testing.assert_allclose(ph_tio2.displacements, disp_ref, atol=1e-8) ph_tio2.generate_displacements() disp_gen = [ [0, 0.0060687317141537135, 0.0060687317141537135, 0.0051323474905008], [0, -0.0060687317141537135, -0.0060687317141537135, -0.0051323474905008], [72, 0.007635558297727332, 0.0, 0.006457418174627326], [72, -0.007635558297727332, 0.0, -0.006457418174627326], ] np.testing.assert_allclose(ph_tio2.displacements, disp_gen, atol=1e-8) ph_tio2.dataset = dataset def test_zr3n4(ph_zr3n4: Phonopy): """Test displacements of Zr3N4.""" dataset = deepcopy(ph_zr3n4.dataset) disp_ref = [ [0, 0.01, 0.0, 0.0], [0, -0.01, 0.0, 0.0], [16, 0.01, 0.0, 0.0], [16, 0.0, 0.01, 0.0], ] np.testing.assert_allclose(ph_zr3n4.displacements, disp_ref, atol=1e-8) ph_zr3n4.generate_displacements() disp_gen = [ [0, 0.01, 0.0, 0.0], [0, -0.01, 0.0, 0.0], [16, 0.007071067811865475, 0.007071067811865475, 0.0], [16, -0.007071067811865475, -0.007071067811865475, 0.0], ] np.testing.assert_allclose(ph_zr3n4.displacements, disp_gen, atol=1e-8) ph_zr3n4.dataset = dataset def test_tipn3(ph_tipn3: Phonopy): """Test displacements of Zr3N4.""" dataset = deepcopy(ph_tipn3.dataset) disp_ref = [ [0, 0.01, 0.0, 0.0], [0, 0.0, 0.01, 0.0], [0, 0.0, 0.0, 0.01], [0, 0.0, 0.0, -0.01], [16, 0.01, 0.0, 0.0], [16, 0.0, 0.01, 0.0], [16, 0.0, 0.0, 0.01], [16, 0.0, 0.0, -0.01], [32, 0.01, 0.0, 0.0], [32, 0.0, 0.01, 0.0], [32, 0.0, -0.01, 0.0], [32, 0.0, 0.0, 0.01], [32, 0.0, 0.0, -0.01], [40, 0.01, 0.0, 0.0], [40, 0.0, 0.01, 0.0], [40, 0.0, 0.0, 0.01], [40, 0.0, 0.0, -0.01], ] np.testing.assert_allclose(ph_tipn3.displacements, disp_ref, atol=1e-8) ph_tipn3.generate_displacements() disp_gen = [ [0, 0.006370194270018462, 0.006021020526083804, 0.00481330829956917], [0, -0.006370194270018462, -0.006021020526083804, -0.00481330829956917], [16, 0.006370194270018462, 0.006021020526083804, 0.00481330829956917], [16, -0.006370194270018462, -0.006021020526083804, -0.00481330829956917], [32, 0.007267439570389398, 0.0068690845162028965, 0.0], [32, -0.007267439570389398, -0.0068690845162028965, 0.0], [32, 0.0, 0.0, 0.01], [32, 0.0, 0.0, -0.01], [40, 0.006370194270018462, 0.006021020526083804, 0.00481330829956917], [40, -0.006370194270018462, -0.006021020526083804, -0.00481330829956917], ] np.testing.assert_allclose(ph_tipn3.displacements, disp_gen, atol=1e-8) ph_tipn3.dataset = dataset phonopy-2.13.1/test/harmonic/test_dynamical_matrix.py000066400000000000000000000174201420207747400230220ustar00rootroot00000000000000"""Tests for dynamical matrix classes.""" import numpy as np import pytest dynmat_ref_000 = [ 0.052897, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -0.042597, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.052897, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -0.042597, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.052897, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -0.042597, 0.000000, -0.042597, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.034302, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -0.042597, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.034302, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -0.042597, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.034302, 0.000000, ] dynmat_ref_252525 = [ 0.075295, 0.000000, 0.016777, 0.000000, 0.016777, 0.000000, -0.040182, 0.000000, -0.004226, 0.000000, -0.004226, 0.000000, 0.016777, 0.000000, 0.075295, 0.000000, 0.016777, 0.000000, -0.004226, 0.000000, -0.040182, 0.000000, -0.004226, 0.000000, 0.016777, 0.000000, 0.016777, 0.000000, 0.075295, 0.000000, -0.004226, 0.000000, -0.004226, 0.000000, -0.040182, 0.000000, -0.040182, 0.000000, -0.004226, 0.000000, -0.004226, 0.000000, 0.055704, 0.000000, 0.011621, 0.000000, 0.011621, 0.000000, -0.004226, 0.000000, -0.040182, 0.000000, -0.004226, 0.000000, 0.011621, 0.000000, 0.055704, 0.000000, 0.011621, 0.000000, -0.004226, 0.000000, -0.004226, 0.000000, -0.040182, 0.000000, 0.011621, 0.000000, 0.011621, 0.000000, 0.055704, 0.000000, ] dynmat_gonze_lee_ref_252525 = [ 0.081339, 0.000000, 0.029509, 0.000000, 0.029509, 0.000000, -0.045098, 0.000000, -0.015204, 0.000000, -0.015204, 0.000000, 0.029509, 0.000000, 0.081339, 0.000000, 0.029509, 0.000000, -0.015204, 0.000000, -0.045098, 0.000000, -0.015204, 0.000000, 0.029509, 0.000000, 0.029509, 0.000000, 0.081339, 0.000000, -0.015204, 0.000000, -0.015204, 0.000000, -0.045098, 0.000000, -0.045098, 0.000000, -0.015204, 0.000000, -0.015204, 0.000000, 0.059623, 0.000000, 0.019878, 0.000000, 0.019878, 0.000000, -0.015204, 0.000000, -0.045098, 0.000000, -0.015204, 0.000000, 0.019878, 0.000000, 0.059623, 0.000000, 0.019878, 0.000000, -0.015204, 0.000000, -0.015204, 0.000000, -0.045098, 0.000000, 0.019878, 0.000000, 0.019878, 0.000000, 0.059623, 0.000000, ] dynmat_wang_ref_252525 = [ 0.081339, -0.000000, 0.022821, 0.000000, 0.022821, 0.000000, -0.045098, -0.000000, -0.009142, -0.000000, -0.009142, 0.000000, 0.022821, 0.000000, 0.081339, 0.000000, 0.022821, 0.000000, -0.009142, 0.000000, -0.045098, 0.000000, -0.009142, 0.000000, 0.022821, 0.000000, 0.022821, 0.000000, 0.081339, 0.000000, -0.009142, 0.000000, -0.009142, 0.000000, -0.045098, 0.000000, -0.045098, 0.000000, -0.009142, 0.000000, -0.009142, 0.000000, 0.059623, 0.000000, 0.015541, 0.000000, 0.015541, 0.000000, -0.009142, 0.000000, -0.045098, 0.000000, -0.009142, 0.000000, 0.015541, 0.000000, 0.059623, 0.000000, 0.015541, 0.000000, -0.009142, 0.000000, -0.009142, 0.000000, -0.045098, 0.000000, 0.015541, 0.000000, 0.015541, -0.000000, 0.059623, 0.000000, ] dynmat_ref_555 = [ 0.091690, 0.000000, 0.033857, 0.000000, 0.033857, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.033857, 0.000000, 0.091690, 0.000000, 0.033857, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.033857, 0.000000, 0.033857, 0.000000, 0.091690, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.064909, 0.000000, 0.021086, 0.000000, 0.021086, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.021086, 0.000000, 0.064909, 0.000000, 0.021086, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.021086, 0.000000, 0.021086, 0.000000, 0.064909, 0.000000, ] @pytest.mark.parametrize( "is_compact_fc,lang", [(True, "C"), (False, "C"), (True, "Py"), (False, "Py")] ) def test_dynmat(ph_nacl_nonac, ph_nacl_nonac_compact_fc, is_compact_fc, lang): """Test dynamical matrix of NaCl in C and python implementations. 1. Without NAC. 2. Without NAC with comapact fc2. """ if is_compact_fc: ph = ph_nacl_nonac_compact_fc else: ph = ph_nacl_nonac dynmat = ph.dynamical_matrix _test_dynmat(dynmat, lang=lang) _test_dynmat_252525(dynmat, dynmat_ref_252525, lang=lang) @pytest.mark.parametrize("lang", ["C", "Py"]) def test_dynmat_dense_svecs(ph_nacl_nonac_dense_svecs, lang): """Test with dense svecs.""" ph = ph_nacl_nonac_dense_svecs dynmat = ph.dynamical_matrix _test_dynmat(dynmat, lang=lang) _test_dynmat_252525(dynmat, dynmat_ref_252525, lang=lang) def test_dynmat_gonze_lee(ph_nacl): """Test with NAC by Gonze and Lee.""" dynmat = ph_nacl.dynamical_matrix _test_dynmat_252525(dynmat, dynmat_gonze_lee_ref_252525) def test_dynmat_wang(ph_nacl): """Test with NAC by Wang et al.""" nac_params = ph_nacl.nac_params nac_params["method"] = "wang" ph_nacl.nac_params = nac_params dynmat = ph_nacl.dynamical_matrix _test_dynmat_252525(dynmat, dynmat_wang_ref_252525) # Reset nac_params['method'] nac_params.pop("method") ph_nacl.nac_params = nac_params def _test_dynmat(dynmat, lang=None): dtype_complex = "c%d" % (np.dtype("double").itemsize * 2) if lang: dynmat.run([0, 0, 0], lang=lang) else: dynmat.run([0, 0, 0]) dynmat_ref = ( np.array(dynmat_ref_000, dtype="double").view(dtype=dtype_complex).reshape(6, 6) ) np.testing.assert_allclose(dynmat.dynamical_matrix, dynmat_ref, atol=1e-5) if lang: dynmat.run([0.5, 0.5, 0.5], lang=lang) else: dynmat.run([0.5, 0.5, 0.5]) dynmat_ref = ( np.array(dynmat_ref_555, dtype="double").view(dtype=dtype_complex).reshape(6, 6) ) np.testing.assert_allclose(dynmat.dynamical_matrix, dynmat_ref, atol=1e-5) def _test_dynmat_252525(dynmat, dynmat_ref, lang=None): dtype_complex = "c%d" % (np.dtype("double").itemsize * 2) if lang: dynmat.run([0.25, 0.25, 0.25], lang=lang) else: dynmat.run([0.25, 0.25, 0.25]) # for row in dynmat.dynamical_matrix: # print("".join(["%f, %f, " % (c.real, c.imag) for c in row])) dynmat_ref = ( np.array(dynmat_ref, dtype="double").view(dtype=dtype_complex).reshape(6, 6) ) np.testing.assert_allclose(dynmat.dynamical_matrix, dynmat_ref, atol=1e-5) phonopy-2.13.1/test/harmonic/test_dynmat_to_fc.py000066400000000000000000000116121420207747400221400ustar00rootroot00000000000000"""Tests for dynmat_to_fc, inverse phonon transformation.""" import os from io import StringIO import numpy as np import pytest from phonopy import Phonopy from phonopy.harmonic.dynmat_to_fc import ( DynmatToForceConstants, get_commensurate_points, get_commensurate_points_in_integers, ph2fc, ) from phonopy.units import VaspToTHz data_dir = os.path.dirname(os.path.abspath(__file__)) comm_points_str = """1 0.00 0.00 0.00 2 0.00 0.25 0.25 3 0.00 0.50 0.50 4 0.00 0.75 0.75 5 0.25 0.00 0.25 6 0.25 0.25 0.50 7 0.25 0.50 0.75 8 0.25 0.75 0.00 9 0.50 0.00 0.50 10 0.50 0.25 0.75 11 0.50 0.50 0.00 12 0.50 0.75 0.25 13 0.75 0.00 0.75 14 0.75 0.25 0.00 15 0.75 0.50 0.25 16 0.75 0.75 0.50 17 0.25 0.25 0.00 18 0.25 0.50 0.25 19 0.25 0.75 0.50 20 0.25 0.00 0.75 21 0.50 0.25 0.25 22 0.50 0.50 0.50 23 0.50 0.75 0.75 24 0.50 0.00 0.00 25 0.75 0.25 0.50 26 0.75 0.50 0.75 27 0.75 0.75 0.00 28 0.75 0.00 0.25 29 0.00 0.25 0.75 30 0.00 0.50 0.00 31 0.00 0.75 0.25 32 0.00 0.00 0.50""" def test_get_commensurate_points(): """Test for getting commensurate points.""" comm_points, _ = _get_commensurate_points() _compare(comm_points) def test_get_commensurate_points_in_integers(): """Test for getting commensurate points represented by integers.""" comm_points_ref, smat = _get_commensurate_points() comm_points = get_commensurate_points_in_integers(smat) comm_points = comm_points / np.linalg.det(smat) all_indices = [] for cpt in comm_points: diff = comm_points_ref - cpt diff -= np.rint(diff) dist2 = (diff ** 2).sum(axis=1) indices = np.where(dist2 < 1e-5)[0] assert len(indices) == 1 all_indices.append(indices[0]) all_indices.sort() np.testing.assert_array_equal(all_indices, np.arange(len(comm_points))) def _get_commensurate_points(): smat = np.dot([[-1, 1, 1], [1, -1, 1], [1, 1, -1]], np.diag([2, 2, 2])) return get_commensurate_points(smat), smat def _compare(comm_points): comm_points_ref = np.loadtxt(StringIO(comm_points_str), dtype="double") diff = comm_points_ref[:, 1:] - comm_points np.testing.assert_allclose(diff, np.rint(diff), atol=1e-3) def _write(comm_points, filename="comm_points.dat"): with open(os.path.join(data_dir, filename), "w") as w: lines = [] for i, p in enumerate(comm_points): lines.append("%d %5.2f %5.2f %5.2f" % ((i + 1,) + tuple(p))) w.write("\n".join(lines)) def test_ph2fc(ph_nacl, ph_nacl_nonac): """Test transformation of phonon to force constants. Here effectively the interpolation in reciprocal space is performed. """ for ph in (ph_nacl_nonac, ph_nacl): fc333 = ph2fc(ph, np.diag([3, 3, 3])) _phonons_allclose(ph, fc333) def _phonons_allclose(ph, fc333): ph333 = Phonopy( ph.unitcell, supercell_matrix=[3, 3, 3], primitive_matrix=ph.primitive_matrix ) ph333.force_constants = fc333 ph333.nac_params = ph.nac_params comm_points = _get_comm_points(ph) ph.run_qpoints(comm_points) ph333.run_qpoints(comm_points) np.testing.assert_allclose( ph.get_qpoints_dict()["frequencies"], ph333.get_qpoints_dict()["frequencies"], atol=1e-5, ) def _get_comm_points(ph): smat = np.dot(np.linalg.inv(ph.primitive.primitive_matrix), ph.supercell_matrix) smat = np.rint(smat).astype(int) comm_points = get_commensurate_points(smat) return comm_points def test_with_eigenvalues(ph_nacl, ph_nacl_nonac): """Test transformation from eigensolutions to dynamical matrix.""" for ph in (ph_nacl_nonac, ph_nacl): d2f = DynmatToForceConstants(ph.primitive, ph.supercell) ph.run_qpoints( d2f.commensurate_points, with_eigenvectors=True, with_dynamical_matrices=True, ) ph_dict = ph.get_qpoints_dict() eigenvalues = (ph_dict["frequencies"] / VaspToTHz) ** 2 * np.sign( ph_dict["frequencies"] ) d2f.create_dynamical_matrices( eigenvalues=eigenvalues, eigenvectors=ph_dict["eigenvectors"] ) d2f.run() np.testing.assert_allclose(ph.force_constants, d2f.force_constants, atol=1e-5) @pytest.mark.parametrize( "is_nac,lang", [(False, "C"), (True, "C"), (False, "Py"), (True, "Py")] ) def test_with_dynamical_matrices(ph_nacl, ph_nacl_nonac, is_nac, lang): """Test transformation from dynamical matrix to force constants.""" if is_nac: ph = ph_nacl else: ph = ph_nacl_nonac d2f = DynmatToForceConstants(ph.primitive, ph.supercell) ph.run_qpoints(d2f.commensurate_points, with_dynamical_matrices=True) ph_dict = ph.get_qpoints_dict() d2f.dynamical_matrices = ph_dict["dynamical_matrices"] d2f.run(lang=lang) np.testing.assert_allclose(ph.force_constants, d2f.force_constants, atol=1e-5) phonopy-2.13.1/test/harmonic/test_force_constants.py000066400000000000000000000060731420207747400226710ustar00rootroot00000000000000"""Tests for routines in force_constants.py.""" import numpy as np import pytest from phonopy import Phonopy from phonopy.harmonic.force_constants import cutoff_force_constants from phonopy.structure.cells import get_primitive fc_1_10_ref = [ -0.037549, 0.000000, 0.000000, 0.000000, 0.002415, -0.001746, 0.000000, -0.001746, 0.002415, ] fc_1_10_nofcsym_ref = [ -0.005051, 0.000000, 0.000000, 0.000000, 0.094457, 0.000000, 0.000000, 0.000000, -0.020424, ] fc_1_10_compact_fcsym_ref = [ -0.004481, 0.000000, 0.000000, 0.000000, 0.095230, 0.000000, 0.000000, 0.000000, -0.019893, ] def test_fc(ph_nacl: Phonopy): """Test of force constants calculation with fcsym by NaCl.""" fc_1_10 = ph_nacl.force_constants[1, 10] # print("".join(["%f, " % v for v in fc_1_10.ravel()])) np.testing.assert_allclose(fc_1_10.ravel(), fc_1_10_ref, atol=1e-5) def test_fc_nofcsym(ph_nacl_nofcsym: Phonopy): """Test of force constants calculation without fcsym by NaCl.""" fc_1_10 = ph_nacl_nofcsym.force_constants[1, 10] # print("".join(["%f, " % v for v in fc_1_10.ravel()])) np.testing.assert_allclose(fc_1_10.ravel(), fc_1_10_nofcsym_ref, atol=1e-5) def test_fc_compact_fcsym(ph_nacl_compact_fcsym: Phonopy): """Test of force constants calculation in compact format with fcsym by NaCl.""" fc_1_10 = ph_nacl_compact_fcsym.force_constants[1, 10] # print("".join(["%f, " % v for v in fc_1_10.ravel()])) np.testing.assert_allclose(fc_1_10.ravel(), fc_1_10_compact_fcsym_ref, atol=1e-5) @pytest.mark.parametrize("is_compact", [False, True]) def test_fc_cutoff_radius(ph_nacl: Phonopy, ph_nacl_compact_fcsym: Phonopy, is_compact): """Test of cutoff radius of force constants calculation by NaCl.""" if is_compact: ph = ph_nacl_compact_fcsym else: ph = ph_nacl # Need restore fc because fc are overwritten. fc_orig = ph.force_constants.copy() ph.set_force_constants_zero_with_radius(4.0) changed = np.abs(fc_orig - ph.force_constants) > 1e-8 ph.force_constants = fc_orig if is_compact: assert np.sum(changed) == 534 else: assert np.sum(changed) == 17088 @pytest.mark.parametrize( "is_compact,store_dense_svecs", [(False, False), (False, True), (True, False), (True, True)], ) def test_fc_cutoff_radius_svecs( ph_nacl: Phonopy, ph_nacl_compact_fcsym: Phonopy, is_compact, store_dense_svecs ): """Test of cutoff radius with dense-svecs format by NaCl.""" if is_compact: ph = ph_nacl_compact_fcsym else: ph = ph_nacl fc = ph.force_constants.copy() primitive_matrix = np.dot(np.linalg.inv(ph.supercell_matrix), ph.primitive_matrix) primitive = get_primitive( ph.supercell, primitive_matrix, store_dense_svecs=store_dense_svecs ) cutoff_force_constants(fc, ph.supercell, primitive, 4.0) changed = np.abs(ph.force_constants - fc) > 1e-8 if is_compact: assert np.sum(changed) == 534 else: assert np.sum(changed) == 17088 phonopy-2.13.1/test/interface/000077500000000000000000000000001420207747400162205ustar00rootroot00000000000000phonopy-2.13.1/test/interface/BaGa2-wien2k.yaml000066400000000000000000000011171420207747400211550ustar00rootroot00000000000000lattice: - [ 7.299832051547488, -4.214559999999998, 0.000000000000001 ] # a - [ 0.000000000000000, 8.429119999999999, 0.000000000000001 ] # b - [ 0.000000000000000, 0.000000000000000, 9.701070000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ga # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 69.723000 phonopy-2.13.1/test/interface/BaGa2.struct000066400000000000000000000044461420207747400203520ustar00rootroot00000000000000blebleble P LATTICE,NONEQUIV.ATOMS: 2 191_P6/mmm MODE OF CALC=RELA unit=bohr 8.429120 8.429120 9.701070 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ba0+ NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.50000000 Ga0+ NPT= 781 R0=0.00005000 RMT= 2.2800 Z: 31.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 24 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 1 -1 0 0 0.00000000 -1 1 0 0.00000000 0 0 1 0.00000000 2 -1 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 3 -1 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 4 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 5 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 6 -1 1 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 7 -1 1 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 8 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 9 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 10 0 1 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 11 0 1 0 0.00000000 -1 1 0 0.00000000 0 0 1 0.00000000 12 0-1 0 0.00000000 1-1 0 0.00000000 0 0-1 0.00000000 13 0-1 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 14 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 15 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 16 1-1 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 17 1-1 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 18 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 19 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 20 1-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 21 1-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 22 1 0 0 0.00000000 1-1 0 0.00000000 0 0-1 0.00000000 23 1 0 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 24 phonopy-2.13.1/test/interface/NaCl-abinit-pwscf.yaml000066400000000000000000000022031420207747400223020ustar00rootroot00000000000000lattice: - [ 10.753111427221601, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.753111427221601, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.753111427221601 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 phonopy-2.13.1/test/interface/NaCl-abinit.in000066400000000000000000000013301420207747400206260ustar00rootroot00000000000000paral_kgb 1 npband 16 npfft 1 ecut 750 eV pawecutdg 2000 eV ngkpt 4 4 4 occopt 7 tsmear 0.01 tolvrs 1.0d-10 acell 3*5.6903014761756712 Angstrom rprim 1 0 0 0 1 0 0 0 1 ntypat 2 znucl 11 17 natom 8 typat 1 1 1 1 2 2 2 2 xred 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 chkprim 0 phonopy-2.13.1/test/interface/NaCl-castep.cell000066400000000000000000001750701420207747400211650ustar00rootroot00000000000000# CELL file written 00:41:34 (GMT+3.0) 25th June 2020 from run opt %BLOCK lattice_cart ANG 5.55590303034721 -0.230202827763682E-54 0.230202827763682E-54 -0.230202827763682E-54 5.55590303034721 0.230202827763682E-54 0.230202827763682E-54 0.230202827763682E-54 5.55590303034721 %ENDBLOCK lattice_cart %BLOCK cell_constraints 1 1 1 0 0 0 %ENDBLOCK cell_constraints %BLOCK positions_frac Na 0.000000000000000 0.000000000000000 0.000000000000000 Na 0.000000000000000 0.500000000000000 0.500000000000000 Na 0.500000000000000 0.000000000000000 0.500000000000000 Na 0.500000000000000 0.500000000000000 0.000000000000000 Cl 0.500000000000000 0.500000000000000 0.500000000000000 Cl 0.500000000000000 0.000000000000000 0.000000000000000 Cl 0.000000000000000 0.500000000000000 0.000000000000000 Cl 0.000000000000000 0.000000000000000 0.500000000000000 %ENDBLOCK positions_frac FIX_ALL_IONS : true FIX_COM : true %BLOCK species_pot Na ../Na.upf Cl ../Cl.upf %ENDBLOCK species_pot SYMMETRY_TOL : 0.001000 %BLOCK symmetry_ops # Symm. op. 1 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 2 I -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 3 4 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 4 -4 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 5 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 6 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 7 4 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 8 -4 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 9 2 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 10 m -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 11 2 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 12 m 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 13 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 14 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 15 2 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 16 m 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 17 3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 18 -3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 19 2 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 20 m 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 21 3 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 22 -3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 23 4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 24 -4 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 25 3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 26 -3 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 27 2 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 28 m 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 29 3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 30 -3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 31 4 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 32 -4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 33 3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 34 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 35 4 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 36 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 37 3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 38 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 39 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 40 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 41 3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 42 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 43 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 44 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 45 3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 46 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 47 4 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 48 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 # Symm. op. 49 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 50 I -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 51 4_1 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 52 -4 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 53 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 54 a 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 55 4_1 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 56 -4 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 57 2_1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 58 b -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 59 2_1 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 60 m 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 61 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 62 n 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 63 2_1 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 64 m 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 65 3_1 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 66 -3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 67 2_1 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 68 m 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 69 3_1 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 70 -3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 71 4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 72 -4 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 73 3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 74 -3 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 75 2 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 76 n 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 77 3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 78 -3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 79 4 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 80 -4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 81 3_1 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 82 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 83 4_1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 84 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 85 3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 86 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 87 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 88 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 89 3_1 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 90 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 91 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 92 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 93 3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 94 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 95 4_1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 96 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 0.000000000000000 # Symm. op. 97 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 98 I -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 99 4 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 100 -4 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 101 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 102 n 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 103 4 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 104 -4 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 105 2_1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 106 c -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 107 2_1 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 108 m 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 109 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 110 a 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 111 2 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 112 n 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 113 3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 114 -3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 115 2_1 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 116 m 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 117 3_1 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 118 -3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 119 4_1 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 120 -4 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 121 3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 122 -3 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 123 2_1 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 124 m 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 125 3_1 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 126 -3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 127 4_1 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 128 -4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 129 3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 130 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 131 4_1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 132 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 133 3_1 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 134 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 135 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 136 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 137 3_1 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 138 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 139 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 140 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 141 3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 142 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 143 4_1 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 144 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.500000000000000 # Symm. op. 145 E 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 146 I -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 147 4_1 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 148 -4 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 149 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 150 c 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 151 4_1 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 152 -4 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 153 2 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 154 n -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 155 2_1 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 156 m 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 157 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 158 b 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 159 2_1 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 160 m 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 161 3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 162 -3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 163 2_1 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 164 m 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 165 3_1 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 166 -3 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 167 4_1 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 168 -4 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 169 3_1 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 170 -3 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 171 2_1 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 172 m 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 173 3 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 174 -3 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 175 4_1 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 176 -4 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 177 3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 178 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 179 4 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 180 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 181 3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 182 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 183 2 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 184 n 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 185 3_1 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 186 -3 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 187 2_1 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 188 m 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 189 3_1 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 190 -3 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 191 4 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 # Symm. op. 192 -4 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.500000000000000 %ENDBLOCK symmetry_ops kpoint_mp_grid : 6 6 6 kpoint_mp_offset : 0.500000000000000 0.500000000000000 0.500000000000000 phonopy-2.13.1/test/interface/NaCl-castep.yaml000066400000000000000000000022001420207747400211700ustar00rootroot00000000000000lattice: - [ 5.555903030347210, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.555903030347210, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.555903030347210 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 phonopy-2.13.1/test/interface/NaCl-pwscf.in000066400000000000000000000021351420207747400205060ustar00rootroot00000000000000 &control calculation = 'scf' tprnfor = .true. tstress = .true. pseudo_dir = '/home/togo/espresso/pseudo/' / &system ibrav = 0 nat = 8 ntyp = 2 occupations = 'smearing' smearing = 'gaussian' degauss = 0.01 ecutwfc = 50.0 / &electrons diagonalization = 'david' conv_thr = 1.0d-9 / ATOMIC_SPECIES Na 22.98976928 Na.pbe-spn-kjpaw_psl.0.2.UPF Cl 35.453 Cl.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal Na 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na 0.0000000000000000 0.5000000000000000 0.5000000000000000 Na 0.5000000000000000 0.0000000000000000 0.5000000000000000 Na 0.5000000000000000 0.5000000000000000 0.0000000000000000 Cl 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl 0.5000000000000000 0.0000000000000000 0.0000000000000000 Cl 0.0000000000000000 0.5000000000000000 0.0000000000000000 Cl 0.0000000000000000 0.0000000000000000 0.5000000000000000 CELL_PARAMETERS angstrom 5.6903014761756712 0 0 0 5.6903014761756712 0 0 0 5.6903014761756712 K_POINTS automatic 4 4 4 1 1 1 phonopy-2.13.1/test/interface/NaCl-vasp.yaml000066400000000000000000000022031420207747400206650ustar00rootroot00000000000000lattice: - [ 5.690301476175671, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.690301476175671, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.690301476175671 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 phonopy-2.13.1/test/interface/Si-CP2K.inp000066400000000000000000000007471420207747400200100ustar00rootroot00000000000000&FORCE_EVAL &SUBSYS &CELL ABC [angstrom] 5.4661639157319968 5.4661639157319968 5.4661639157319968 PERIODIC XYZ &END CELL &COORD SCALED Si 0.875 0.875 0.875 Si 0.875 0.375 0.375 Si 0.375 0.875 0.375 Si 0.375 0.375 0.875 Si 0.125 0.125 0.125 Si 0.125 0.625 0.625 Si 0.625 0.125 0.625 Si 0.625 0.625 0.125 &END COORD &END SUBSYS &END FORCE_EVAL phonopy-2.13.1/test/interface/Si-CP2K.yaml000066400000000000000000000022031420207747400201510ustar00rootroot00000000000000lattice: - [ 5.466163915731997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.466163915731997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.466163915731997 ] # c points: - symbol: Si # 1 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 28.085500 phonopy-2.13.1/test/interface/Si-CRYSTAL.o000066400000000000000000001326271420207747400201050ustar00rootroot00000000000000Date: 2018-06-10 13:26:51 Running on: compute-0-0 Temporary directory: /chemtemp/CRY_7230 Executable: /share/apps/chem/crystal/c17/bin/v1_0_2/Pcrystal Output: /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.o Input data crystal.d12 si_cF8_alpha at PBE0/SVP level of theory CRYSTAL 0 0 0 227 5.44897370 1 14 .125 .125 .125 FREQCALC NUMDERIV 2 ENDFREQ END 14 7 0 0 5 2.0 1.0 6903.7118686 0.13373962995E-02 1038.4346419 0.99966546241E-02 235.87581480 0.44910165101E-01 66.069385169 0.11463638540 20.247945761 0.10280063858 0 0 3 2.0 1.0 34.353481730 0.70837285010E-01 3.6370788192 -0.43028836252 1.4002048599 -0.41382774969 0 0 1 2.0 1.0 0.25943211957 1.0000000000 0 1 1 0.0 1.0 0.12000000000 1.0 1.0 0 2 5 6.0 1.0 179.83907373 0.61916656462E-02 41.907258846 0.43399431982E-01 12.955294367 0.15632019351 4.4383267393 0.29419996982 1.5462247904 0.23536823814 0 2 1 2.0 1.0 0.40981363585 1.0000000000 0 3 1 0.0 1.0 0.35000000000 1.0000000000 99 0 END DFT PBE0 END SHRINK 8 8 TOLINTEG 8 8 8 8 16 MAXCYCLE 60 FMIXING 80 EXCHSIZE 30000000 BIPOSIZE 30000000 TOLDEE 9 ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local PROCESS 0 OF 12 WORKING PROCESS 2 OF 12 WORKING PROCESS 3 OF 12 WORKING PROCESS 4 OF 12 WORKING PROCESS 6 OF 12 WORKING PROCESS 7 OF 12 WORKING PROCESS 8 OF 12 WORKING PROCESS 9 OF 12 WORKING PROCESS 10 OF 12 WORKING PROCESS 11 OF 12 WORKING PROCESS 1 OF 12 WORKING PROCESS 5 OF 12 WORKING ******************************************************************************* * * * CRYSTAL17 * * public : 1.0.1 - Feb 1st, 2017 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(2,6), I.J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * * M. RE'RAT(14), S. CASASSA(1,11) * * * * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * * * * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * * M.T. RUGGIERO(18) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * * (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) OXFORD E-RESEARCH CENTRE - OXFORD (UK) * * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * *(18) CAMBRIDGE UNIVERSITY - CAMBRIDGE (UK) * * * ******************************************************************************* EEEEEEEEEE STARTING DATE 10 06 2018 TIME 13:26:52.3 si_cF8_alpha at PBE0/SVP level of theory CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) CRYSTAL FAMILY : CUBIC CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL SPACE GROUP (CENTROSYMMETRIC) : F D 3 M LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA 5.44897 5.44897 5.44897 90.00000 90.00000 90.00000 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 1 INPUT COORDINATES ATOM AT. N. COORDINATES 1 14 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 ******************************************************************************* << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 3.85301 3.85301 3.85301 60.00000 60.00000 60.00000 40.446798 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 14 SI 1.25000000000E-01 1.25000000000E-01 1.25000000000E-01 2 1 2 14 SI -1.25000000000E-01 -1.25000000000E-01 -1.25000000000E-01 NUMBER OF SYMMETRY OPERATORS : 48 ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP FRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQ FREQUENCY CALCULATION INFORMATION **** INPFREQ **** NUMERICAL DERIVATIVE OF GRADIENT OPTION 2 INFORMATION **** INPFREQ **** NEW DEFAULT - IMPOSING ECKART CONDITIONS TO THE HESSIAN GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 77.05620 BOHR GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME= 40.446798 - DENSITY 2.297 g/cm^3 A B C ALPHA BETA GAMMA 3.85300625 3.85300625 3.85300625 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 2 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 2 F 14 SI -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL -1.0000 1.0000 1.0000 1.0000 -1.0000 1.0000 1.0000 1.0000 -1.0000 ******************************************************************************* CRYSTALLOGRAPHIC CELL (VOLUME= 161.78719119) A B C ALPHA BETA GAMMA 5.44897370 5.44897370 5.44897370 90.000000 90.000000 90.000000 COORDINATES IN THE CRYSTALLOGRAPHIC CELL ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 2 F 14 SI -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 48 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME V INV ROTATION MATRICES TRANSLATORS 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2 2 0.00 1.00 0.00 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50 3 3 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.50 0.00 0.00 4 4 0.00 0.00 1.00 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.50 0.00 5 6 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 6 5 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 7 8 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.50 8 7 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.50 0.00 9 10 -1.00 -1.00 -1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.50 0.00 0.00 10 9 0.00 0.00 1.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50 11 12 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.50 0.00 12 11 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.50 0.00 0.00 13 13 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 14 14 -1.00 0.00 0.00 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50 15 16 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.50 0.00 16 15 1.00 1.00 1.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.50 0.00 0.00 17 17 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 18 18 0.00 0.00 -1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 19 21 0.00 0.00 -1.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50 20 22 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.50 0.00 0.00 21 19 0.00 -1.00 0.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.50 0.00 22 20 0.00 -1.00 0.00 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.50 23 23 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.50 0.00 0.00 24 24 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 0.50 0.00 25 25 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 26 26 0.00 -1.00 0.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50 27 27 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.50 0.00 0.00 28 28 0.00 0.00 -1.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.50 0.00 29 30 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 30 29 0.00 -1.00 0.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00 31 32 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.50 32 31 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.50 0.00 33 34 1.00 1.00 1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.50 0.00 0.00 34 33 0.00 0.00 -1.00 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50 35 36 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 0.50 0.00 36 35 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.50 0.00 0.00 37 37 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 38 38 1.00 0.00 0.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50 39 40 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.50 0.00 40 39 -1.00 -1.00 -1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.50 0.00 0.00 41 41 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 42 42 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 43 45 0.00 0.00 1.00 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50 44 46 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.50 0.00 0.00 45 43 0.00 1.00 0.00 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.50 0.00 46 44 0.00 1.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.50 47 47 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.50 0.00 0.00 48 48 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.50 0.00 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.000000000000E+00 0.272448685000E+01 0.272448685000E+01 0.272448685000E+01 0.000000000000E+00 0.272448685000E+01 0.272448685000E+01 0.272448685000E+01 0.000000000000E+00 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 14 SI 6.811217125000E-01 6.811217125000E-01 6.811217125000E-01 2 14 SI -6.811217125000E-01 -6.811217125000E-01 -6.811217125000E-01 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 SI 1.287 1.287 1.287 1 S 6.904E+03 1.337E-03 0.000E+00 0.000E+00 1.038E+03 9.997E-03 0.000E+00 0.000E+00 2.359E+02 4.491E-02 0.000E+00 0.000E+00 6.607E+01 1.146E-01 0.000E+00 0.000E+00 2.025E+01 1.028E-01 0.000E+00 0.000E+00 2 S 3.435E+01 7.084E-02 0.000E+00 0.000E+00 3.637E+00-4.303E-01 0.000E+00 0.000E+00 1.400E+00-4.138E-01 0.000E+00 0.000E+00 3 S 2.594E-01 1.000E+00 0.000E+00 0.000E+00 4- 7 SP 1.200E-01 1.000E+00 1.000E+00 0.000E+00 8- 10 P 1.798E+02 0.000E+00 6.192E-03 0.000E+00 4.191E+01 0.000E+00 4.340E-02 0.000E+00 1.296E+01 0.000E+00 1.563E-01 0.000E+00 4.438E+00 0.000E+00 2.942E-01 0.000E+00 1.546E+00 0.000E+00 2.354E-01 0.000E+00 11- 13 P 4.098E-01 0.000E+00 1.000E+00 0.000E+00 14- 18 D 3.500E-01 0.000E+00 0.000E+00 1.000E+00 2 SI -1.287 -1.287 -1.287 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb ******************************************************************************* NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID NEW DEFAULT: DIIS ACCELERATOR ACTIVE USE KEYWORD NODIIS TO TURN IT OFF ******************************************************************************* INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 60 INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 30000000 INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 30000000 INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 9 WARNING **** READM2 **** PROBABLE LOSS IN FREQCALC ACCURACY; SCF TOL LT 10 ******************************************************************************* N. OF ATOMS PER CELL 2 COULOMB OVERLAP TOL (T1) 10** -8 NUMBER OF SHELLS 14 COULOMB PENETRATION TOL (T2) 10** -8 NUMBER OF AO 36 EXCHANGE OVERLAP TOL (T3) 10** -8 N. OF ELECTRONS PER CELL 28 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -8 CORE ELECTRONS PER CELL 20 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -16 N. OF SYMMETRY OPERATORS 48 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : RESTRICTED CLOSED SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(PERDEW-BURKE-ERNZERHOF)[PERDEW-BURKE-ERNZERHOF] HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 25.0000 CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 ******************************************************************************* MAX NUMBER OF SCF CYCLES 60 CONVERGENCE ON DELTAP 10**-19 WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**- 9 SHRINK. FACT.(MONKH.) 8 8 8 NUMBER OF K POINTS IN THE IBZ 29 SHRINKING FACTOR(GILAT NET) 8 NUMBER OF K POINTS(GILAT NET) 29 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 8) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 2 0 0) 4-C( 3 0 0) 5-R( 4 0 0) 6-C( 1 1 0) 7-C( 2 1 0) 8-C( 3 1 0) 9-C( 4 1 0) 10-C( 5 1 0) 11-C( 6 1 0) 12-C( 7 1 0) 13-C( 2 2 0) 14-C( 3 2 0) 15-C( 4 2 0) 16-C( 5 2 0) 17-C( 6 2 0) 18-C( 3 3 0) 19-C( 4 3 0) 20-C( 5 3 0) 21-R( 4 4 0) 22-C( 3 2 1) 23-C( 4 2 1) 24-C( 5 2 1) 25-C( 4 3 1) 26-C( 5 3 1) 27-C( 6 3 1) 28-C( 5 4 1) 29-C( 6 4 2) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 5.1485340 5.1485340 -0.6101917 0.6101917 0.6101917 5.1485340 0.0000000 5.1485340 0.6101917 -0.6101917 0.6101917 5.1485340 5.1485340 0.0000000 0.6101917 0.6101917 -0.6101917 DISK SPACE FOR EIGENVECTORS (FTN 10) 71280 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.07 TCPU 0.02 MATRIX SIZE: P(G) 91012, F(G) 15214, P(G) IRR 2553, F(G) IRR 1112 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 369 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.07 TCPU 0.02 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 SI 4 2.3595 4.4588 2 SI 0 0 0 2 SI 1 0 0 2 SI 0 1 0 2 SI 0 0 1 1 SI 12 3.8530 7.2811 1 SI -1 0 0 1 SI 1 0 0 1 SI -1 0 1 1 SI 1 0-1 1 SI -1 1 0 1 SI 1-1 0 1 SI 0-1 0 1 SI 0 1 0 1 SI 0-1 1 1 SI 0 1-1 1 SI 0 0-1 1 SI 0 0 1 1 SI 12 4.5181 8.5379 2 SI 1 0-1 2 SI -1 0 1 2 SI 1-1 0 2 SI -1 1 0 2 SI 0 1-1 2 SI 0-1 1 2 SI 1 1-1 2 SI 1-1 1 2 SI -1 1 1 2 SI 1 1 0 2 SI 1 0 1 2 SI 0 1 1 1 SI 6 5.4490 10.2971 1 SI -1-1 1 1 SI 1 1-1 1 SI -1 1-1 1 SI 1-1 1 1 SI -1 1 1 1 SI 1-1-1 1 SI 12 5.9379 11.2210 2 SI -1 0 0 2 SI 0-1 0 2 SI 0 0-1 2 SI 2 0-1 2 SI 2-1 0 2 SI -1 0 2 2 SI -1 2 0 2 SI 0 2-1 2 SI 0-1 2 2 SI 2 0 0 2 SI 0 2 0 2 SI 0 0 2 1 SI 24 6.6736 12.6113 1 SI -2 0 1 1 SI 2 0-1 1 SI -2 1 0 1 SI 2-1 0 1 SI -2 1 1 1 SI 2-1-1 1 SI -1-1 0 1 SI 1 1 0 1 SI -1-1 2 1 SI 1 1-2 1 SI -1 0-1 1 SI 1 0 1 1 SI -1 0 2 1 SI 1 0-2 1 SI -1 2-1 1 SI 1-2 1 1 SI -1 2 0 1 SI 1-2 0 1 SI 0-2 1 1 SI 0 2-1 1 SI 0-1-1 1 SI 0 1 1 1 SI 0-1 2 1 SI 0 1-2 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.07 TCPU 0.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.07 TCPU 0.02 ******************************************************************************* * * * * * FFFFF RRRR EEEE QQQ U U EEEE N N CCC Y Y * * F R R E Q Q U U E NN N C Y Y * * FFF RRRR EEEE Q Q U U EEEE N N N C Y * * F R R E Q QQ U U E N NN C Y * * F R R EEEE QQ Q UUU EEEE N N CCC Y * * * * * * CALCULATION OF PHONON FREQUENCIES AT THE GAMMA POINT. * * * * SYMMETRY IS EXPLOITED TO BUILD THE TOTAL HESSIAN MATRIX. * * (F. PASCALE PHD THESIS TURIN-PARIS 2002) * * * ******************************************************************************* * INTENSITIES COMPUTED VIA THE BERRY PHASE APPROACH * * * * REFERENCES TO BE QUOTED WHEN USING THIS MODULE: * * * * F. Pascale, C.M. Zicovich-Wilson, F. Lopez, B. Civalleri * * R. Orlando, R. Dovesi * * The calculation of the vibration frequencies of crystalline * * compounds and its implementation in the CRYSTAL code * * J. Comput. Chem. 25 (2004) 888-897 * * * * C.M. Zicovich-Wilson, F. Pascale, C. Roetti, V.R. Saunders, * * R. Orlando, R. Dovesi * * The calculation of the vibration frequencies of alpha-quartz: * * the effect of hamiltonian and basis set * * J. Comput. Chem. 25 (2004) 1873-1881 * ******************************************************************************* ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION 1 SI 27.9769 2 SI 27.9769 INFORMATION CONCERNING THE SCF+GRADIENT CALCULATIONS REQUIRED FOR GENERATING FREQUENCIES. IN PRINCIPLE 3N+1 SCF + GRADIENT CALCULATIONS ARE REQUIRED; FOR EACH OF THEM THE REMAINING POINT SYMMETRY IS INDICATED. POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B STARTING FROM THE GRADIENT GENERATED BY DISPLACEMENT A. N LABEL SYMBOL DISPLACEMENT SYM. 1 EQUILIBRIUM GEOMETRY 48 2 1 SI DX 4 3 1 SI DY GENERATED FROM LINE X WITH OP 6 4 1 SI DZ GENERATED FROM LINE X WITH OP 5 USE OF RESIDUAL SYMMETRY AFTER DISPLACEMENT NUMERICAL GRADIENT COMPUTED WITH A DOUBLE DISPLACEMENT (+-DX) FOR EACH CARTESIAN COORDINATE WITH RESPECT TO THE EQUILIBRIUM CONFIGURATION DX= 0.003 ANGSTROM NUMBER OF IRREDUCIBLE ATOMS 1 NUMBER OF SCF+GRADIENT CALCULATIONS 3 ATOM SYMOP ORDER 1 24 4 ATOM : IRREDUCIBLE ATOM SYMOP : NUMBER OF SYMMETRY OPERATORS THAT DOESN'T MOVE THE IRREDUCIBLE ATOM ORDER : MAXIMUM ORDER AMONG THE OPERATORS OF THE IRREDUCIBLE ATOM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 77.05620 BOHR CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.08 TCPU 0.03 MATRIX SIZE: P(G) 91012, F(G) 15214, P(G) IRR 2553, F(G) IRR 1112 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 369 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.08 TCPU 0.03 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.08 TCPU 0.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.09 TCPU 0.03 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 385812 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 14 SI 14.0000 0.0000 1.17000000 SIZE OF GRID= 1595 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 0.15 TCPU 0.10 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 0.17 TCPU 0.12 ******************************************************************************* si_cF8_alpha at PBE0/SVP level of theory CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 0.17 TCPU 0.12 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 14.0 SYMMETRY SPECIES S P N. ELECTRONS 14.0 NUMBER OF PRIMITIVE GTOS 10 7 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 3 1 OPEN SHELL OCCUPATION 0 2 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 14.0 10 -2.887459938E+02 2.885905441E+02 -2.000538651E+00 2.7E-06 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 0.18 TCPU 0.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 0.36 TCPU 0.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.15 TCPU 1.10 NUMERICALLY INTEGRATED DENSITY 28.0002590475 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.23 TCPU 1.18 CYC 0 ETOT(AU) -5.791480118495E+02 DETOT -5.79E+02 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.23 TCPU 1.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.24 TCPU 1.18 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.9279680E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.5737708E-01 AU INDIRECT ENERGY BAND GAP: 0.9638 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -8.0027608E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.24 TCPU 1.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.24 TCPU 1.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1.43 TCPU 1.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2.23 TCPU 2.18 NUMERICALLY INTEGRATED DENSITY 28.0001957658 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2.33 TCPU 2.27 CYC 1 ETOT(AU) -5.786456574766E+02 DETOT 5.02E-01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2.33 TCPU 2.27 DIIS TEST: 0.93490E-04 AT SCF CYCLE 1 - MIX 80 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2.33 TCPU 2.27 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.9053647E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.4887700E-01 AU INDIRECT ENERGY BAND GAP: 1.1336 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -7.1811871E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2.34 TCPU 2.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2.34 TCPU 2.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2.53 TCPU 2.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3.33 TCPU 3.27 NUMERICALLY INTEGRATED DENSITY 28.0001955202 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3.43 TCPU 3.37 CYC 2 ETOT(AU) -5.786460905548E+02 DETOT -4.33E-04 tst 3.10E-05 PX 7.90E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 3.43 TCPU 3.37 DIIS TEST: 0.60383E-04 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.43 TCPU 3.37 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8366128E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1432542E-01 AU INDIRECT ENERGY BAND GAP: 1.8867 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8553564E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.43 TCPU 3.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3.44 TCPU 3.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3.62 TCPU 3.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 4.43 TCPU 4.36 NUMERICALLY INTEGRATED DENSITY 28.0001941077 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 4.52 TCPU 4.46 CYC 3 ETOT(AU) -5.786469171251E+02 DETOT -8.27E-04 tst 5.90E-04 PX 3.17E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 4.52 TCPU 4.46 DIIS TEST: 0.10094E-07 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4.53 TCPU 4.46 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8378596E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1439941E-01 AU INDIRECT ENERGY BAND GAP: 1.8881 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8623831E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4.53 TCPU 4.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4.53 TCPU 4.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 4.72 TCPU 4.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5.52 TCPU 5.43 NUMERICALLY INTEGRATED DENSITY 28.0001941317 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5.62 TCPU 5.53 CYC 4 ETOT(AU) -5.786469172666E+02 DETOT -1.41E-07 tst 2.78E-08 PX 4.88E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 5.62 TCPU 5.53 DIIS TEST: 0.35069E-09 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5.62 TCPU 5.53 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8384125E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1444242E-01 AU INDIRECT ENERGY BAND GAP: 1.8884 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8672450E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5.63 TCPU 5.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5.63 TCPU 5.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 5.82 TCPU 5.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6.62 TCPU 6.53 NUMERICALLY INTEGRATED DENSITY 28.0001941209 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6.72 TCPU 6.62 CYC 5 ETOT(AU) -5.786469173109E+02 DETOT -4.44E-08 tst 1.24E-10 PX 9.88E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6.72 TCPU 6.62 DIIS TEST: 0.19909E-10 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6.72 TCPU 6.62 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8383914E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1444297E-01 AU INDIRECT ENERGY BAND GAP: 1.8884 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8672435E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6.72 TCPU 6.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6.73 TCPU 6.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6.91 TCPU 6.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7.72 TCPU 7.62 NUMERICALLY INTEGRATED DENSITY 28.0001941231 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7.81 TCPU 7.72 CYC 6 ETOT(AU) -5.786469173051E+02 DETOT 5.82E-09 tst 5.76E-12 PX 1.36E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 7.81 TCPU 7.72 DIIS TEST: 0.68231E-14 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 7.82 TCPU 7.72 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8383922E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1444316E-01 AU INDIRECT ENERGY BAND GAP: 1.8884 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8672624E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 7.82 TCPU 7.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7.82 TCPU 7.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 8.01 TCPU 7.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8.81 TCPU 8.72 NUMERICALLY INTEGRATED DENSITY 28.0001941232 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 8.91 TCPU 8.81 CYC 7 ETOT(AU) -5.786469173049E+02 DETOT 2.10E-10 tst 1.59E-14 PX 1.62E-07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 8.91 TCPU 8.81 DIIS TEST: 0.55865E-17 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 8.91 TCPU 8.82 INSULATING STATE TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8383924E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1444319E-01 AU INDIRECT ENERGY BAND GAP: 1.8884 eV BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8672657E-02 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 8.92 TCPU 8.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 8.92 TCPU 8.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 9.11 TCPU 9.01 ::: PSEUDO TOTAL ENERGY -5.4717336457104E+02 ::: VIRIAL COEFFICIENT 1.0262250722935E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 9.91 TCPU 9.81 NUMERICALLY INTEGRATED DENSITY 28.0001941232 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 10.01 TCPU 9.91 CYC 8 ETOT(AU) -5.786469173049E+02 DETOT -1.18E-11 tst 7.30E-17 PX 1.62E-07 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -5.7864691730492E+02 CYCLES 8 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR TOTAL ENERGY(DFT)(AU)( 8) -5.7864691730492E+02 DE-1.2E-11 tester 7.3E-17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 10.01 TCPU 9.91 ******************************************************************************* * FORCE CALCULATION * ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 10.34 TCPU 10.24 INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 1543248 INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 162800 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 11.22 TCPU 11.12 CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL) ATOM X Y Z 1 14 -1.236452659204E-16 3.763759340668E-16 -7.034370068435E-16 2 14 1.120804427472E-16 -3.740629694322E-16 7.126888653821E-16 RESULTANT FORCE -1.156482317318E-17 2.312964634636E-18 9.251858538543E-18 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA TELAPSE 15.72 TCPU 15.63 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH FORCE CONSTANT MATRIX - NUMERICAL ESTIMATE HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MAX ABS(DGRAD): MAXIMUM ABSOLUTE GRADIENT DIFFERENCE WITH RESPECT TO THE CENTRAL POINT DE: ENERGY DIFFERENCE WITH RESPECT TO THE CENTRAL POINT (DE IS EXPECTED TO BE POSITIVE FOR ALL DISPLACEMENTS) ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM CENTRAL POINT -5.786469173049E+02 8 0.0000E+00 48 1 SI DX 8.6653E-04 -5.786469148907E+02 5 2.4142E-06 4 1 SI DX 8.6653E-04 -5.786469148907E+02 5 2.4142E-06 4 1 SI DY GENERATED FROM A PREVIOUS LINE 1 SI DZ GENERATED FROM A PREVIOUS LINE GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 105 RMAX 77.05620 BOHR CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 109.33 TCPU 109.12 MATRIX SIZE: P(G) 91012, F(G) 15214, P(G) IRR 2553, F(G) IRR 1112 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 369 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 109.33 TCPU 109.12 THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 109.33 TCPU 109.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 109.33 TCPU 109.12 +++ SYMMETRY ADAPTION OF VIBRATIONAL MODES +++ SYMMETRY INFORMATION: K-LITTLE GROUP: CLASS TABLE, CHARACTER TABLE. IRREP-(DIMENSION, NO. IRREDUCIBLE SETS) [WARNINGS: (1) ONLY ACTIVE IRREPS ARE GENERATED AND LISTED. (2) ONLY RELEVANT CLASSES ARE CONSIDERED IN THE CHARACTER TABLE (3) SYMBOLS MAY NOT FULLY COINCIDE WITH THOSE FROM TEXT BOOKS.] (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING OF THE IRREPS (SEE MANUAL)) CLASS | GROUP OPERATORS (SEE SYMMOPS KEYWORD) -------------------------------------------------------------------- C2 | 2; 3; 4; C3 | 5; 11; 7; 9; 6; 12; 10; 8; C2' | 13; 14; 17; 18; 23; 24; C4 | 15; 16; 19; 20; 21; 22; I | 25; SGH | 26; 27; 28; S6 | 29; 35; 31; 33; 30; 36; 34; 32; SGD | 37; 38; 41; 42; 47; 48; S4 | 39; 40; 43; 44; 45; 46; IRREP/CLA E C2 C3 C2' C4 I SGH S6 SGD S4 ------------------------------------------------------------------------------- MULTIP | 1 3 8 6 6 1 3 8 6 6 ------------------------------------------------------------------------------- F2g | 3.00 -1.00 0.00 1.00 -1.00 3.00 -1.00 0.00 1.00 -1.00 F1u | 3.00 -1.00 0.00 -1.00 1.00 -3.00 1.00 0.00 1.00 -1.00 F2g-(3, 1); F1u-(3, 1); HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH EIGENVALUES (EIGV) OF THE MASS WEIGHTED HESSIAN MATRIX AND HARMONIC TRANSVERSE OPTICAL (TO) FREQUENCIES. IRREP LABELS REFER TO SYMMETRY REPRESENTATION ANALYSIS; A AND I INDICATE WHETHER THE MODE IS ACTIVE OR INACTIVE, RESPECTIVELY, FOR IR AND RAMAN; INTEGRATED IR INTENSITIES IN BRACKETS. CONVERSION FACTORS FOR FREQUENCIES: 1 CM**(-1) = 0.4556335E-05 HARTREE 1 THZ = 0.3335641E+02 CM**(-1) HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MODES EIGV FREQUENCIES IRREP IR INTENS RAMAN (HARTREE**2) (CM**-1) (THZ) (KM/MOL) 1- 3 0.0000E+00 0.0000 0.0000 (F1u) A ( 0.00) I 4- 6 0.5994E-05 537.3423 16.1091 (F2g) I ( 0.00) A NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES (IN BOHR) FREQ(CM**-1) 0.00 0.00 0.00 537.34 537.34 537.34 AT. 1 SI X 0.1337 0.0000 0.0000 0.0633 0.0000 0.0000 Y 0.0000 0.1337 0.0000 0.0000 0.0633 0.0000 Z 0.0000 0.0000 0.1337 0.0000 0.0000 0.0633 AT. 2 SI X 0.1337 0.0000 0.0000 -0.0633 0.0000 0.0000 Y 0.0000 0.1337 0.0000 0.0000 -0.0633 0.0000 Z 0.0000 0.0000 0.1337 0.0000 0.0000 -0.0633 ******************************************************************************* VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP] TO MODES 773.1 [ 4;F2g] 773.1 [ 5;F2g] 773.1 [ 6;F2g] ******************************************************************************* HARMONIC VIBRATIONAL CONTRIBUTIONS TO THERMODYNAMIC FUNCTIONS AT GIVEN TEMPERATURE AND PRESSURE: (EL = ELECTRONIC ENERGY E0 = ZERO-POINT ENERGY ET = THERMAL CONTRIBUTION TO THE VIBRATIONAL ENERGY PV = PRESSURE * VOLUME TS = TEMPERATURE * ENTROPY) AU/CELL EV/CELL KJ/MOL EL : -578.646917304923 -15745.783120012358 -1519237.26728472 E0 : 0.003672467290 0.099932915441 9.64206151 ******************************************************************************* THERMODYNAMIC FUNCTIONS WITH VIBRATIONAL CONTRIBUTIONS AT (T = 298.15 K, P = 0.10132500E+00 MPA): AU/CELL EV/CELL KJ/MOL ET : 0.000593753213 0.016156846318 1.55889884 PV : 0.000000940026 0.000025579403 0.00246804 TS : 0.000813948032 0.022148651956 2.13702026 ET+PV-TS : -0.000219254793 -0.005966226235 -0.57565338 EL+E0+ET+PV-TS: -578.643464092427 -15745.689153323152 -1519228.20087658 OTHER THERMODYNAMIC FUNCTIONS: mHARTREE/(CELL*K) mEV/(CELL*K) J/(MOL*K) ENTROPY : 0.002729995075 0.074286942665 7.16760106 HEAT CAPACITY : 0.005581373470 0.151876893404 14.65389398 ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 109.34 TCPU 109.13 EEEEEEEEEE TERMINATION DATE 10 06 2018 TIME 13:28:41.6 NODE 0 CPU TIME = 109.125 NODE 1 CPU TIME = 109.276 NODE 2 CPU TIME = 109.278 NODE 3 CPU TIME = 109.299 NODE 4 CPU TIME = 109.269 NODE 5 CPU TIME = 109.292 NODE 6 CPU TIME = 109.071 NODE 7 CPU TIME = 109.261 NODE 8 CPU TIME = 109.294 NODE 9 CPU TIME = 109.302 NODE 10 CPU TIME = 109.291 NODE 11 CPU TIME = 109.287 TOTAL CPU TIME = 1311.050 ------------------------------------------------------ Pcrystal finished normally ------------------------------------------------------ SCF wavefunction fort.9 saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.w FREQCALC RESTART data FREQINFO.DAT saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.freqinfo Additional FREQCALC RESTART data fort.13 saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.f13 Temporary directory /chemtemp/CRY_7230 removed from node compute-0-0.local Date: 2018-06-10 13:28:41 phonopy-2.13.1/test/interface/Si-CRYSTAL.yaml000066400000000000000000000007351420207747400206030ustar00rootroot00000000000000lattice: - [ 0.000000000000000, 2.724486850000000, 2.724486850000000 ] # a - [ 2.724486850000000, 0.000000000000000, 2.724486850000000 ] # b - [ 2.724486850000000, 2.724486850000000, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 phonopy-2.13.1/test/interface/Si-TURBOMOLE-control000066400000000000000000000014121420207747400215400ustar00rootroot00000000000000$periodic 3 $lattice 10.357962933 0.0000000000 0.0000000000 0.0000000000 10.357962933 0.0000000000 0.0000000000 0.0000000000 10.357962933 $coord 2.58949092075 2.58949092075 2.58949092075 si -2.58949092075 -2.58949092075 2.58949092075 si -2.58949092075 2.58949092075 -2.58949092075 si 2.58949092075 -2.58949092075 -2.58949092075 si 0.00000000000 0.00000000000 0.00000000000 si 5.17898184151 5.17898184151 0.00000000000 si 5.17898184151 0.00000000000 5.17898184151 si 0.00000000000 5.17898184151 5.17898184151 si # Test comment and make sure that $coordinateupdate is skipped $coordinateupdate statistics on $title TURBOMOLE-test $end phonopy-2.13.1/test/interface/Si-TURBOMOLE.yaml000066400000000000000000000022031420207747400210220ustar00rootroot00000000000000lattice: - [ 10.357962933000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.357962933000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.357962933000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000018102015, 0.250000018102015, 0.250000018102015 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.749999981897985, 0.749999981897985, 0.250000018102015 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.749999981897985, 0.250000018102015, 0.749999981897985 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.250000018102015, 0.749999981897985, 0.749999981897985 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.500000036204995, 0.500000036204995, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.500000036204995, 0.000000000000000, 0.500000036204995 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.500000036204995, 0.500000036204995 ] mass: 28.085500 phonopy-2.13.1/test/interface/phonopy.yaml000066400000000000000000000303661420207747400206100ustar00rootroot00000000000000phonopy: version: 1.11.0 nac_unit_conversion_factor: 14.400000 configuration: dim: "2 2 2" atom_name: "Na Cl" primitive_axis: "0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0" nac: ".true." band: "0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5" supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 2 ] primitive_matrix: - [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] - [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] - [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] primitive_cell: lattice: - [ 0.000000000000000, 2.845150738087836, 2.845150738087836 ] # a - [ 2.845150738087836, 0.000000000000000, 2.845150738087836 ] # b - [ 2.845150738087836, 2.845150738087836, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.175737613233118, 0.175737613233118, 0.175737613233118 ] # a* - [ 0.175737613233118, -0.175737613233118, 0.175737613233118 ] # b* - [ 0.175737613233118, 0.175737613233118, -0.175737613233118 ] # c* unit_cell: lattice: - [ 5.690301476175671, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.690301476175671, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.690301476175671 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 supercell: lattice: - [ 11.380602952351342, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.380602952351342, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.380602952351342 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 born_effective_charge: - # 1 (Na) - [ 1.087030000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.087030000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.087030000000000 ] - # 2 (Cl) - [ -1.086720000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.086720000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.086720000000000 ] dielectric_constant: - [ 2.435339670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.435339670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.435339670000000 ] phonopy-2.13.1/test/interface/test_CP2K.py000066400000000000000000000016721420207747400203360ustar00rootroot00000000000000"""Tests for CP2K calculator interface.""" import os import numpy as np import pytest from phonopy.interface.cp2k import read_cp2k from phonopy.interface.phonopy_yaml import read_cell_yaml data_dir = os.path.dirname(os.path.abspath(__file__)) CP2K_INPUT_TOOLS_AVAILABLE = True try: import cp2k_input_tools # noqa F401 except ImportError: CP2K_INPUT_TOOLS_AVAILABLE = False @pytest.mark.skipif( not CP2K_INPUT_TOOLS_AVAILABLE, reason="not found cp2k-input-tools package" ) def test_read_cp2k(): """Test read_cp2k.""" cell, _ = read_cp2k(os.path.join(data_dir, "Si-CP2K.inp")) cell_ref = read_cell_yaml(os.path.join(data_dir, "Si-CP2K.yaml")) assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() diff_pos = cell.scaled_positions - cell_ref.scaled_positions diff_pos -= np.rint(diff_pos) assert (np.abs(diff_pos) < 1e-5).all() for s, s_r in zip(cell.symbols, cell_ref.symbols): assert s == s_r phonopy-2.13.1/test/interface/test_CRYSTAL.py000066400000000000000000000013641420207747400207560ustar00rootroot00000000000000"""Tests for CRYSTAL calculator interface.""" import os import numpy as np from phonopy.interface.crystal import read_crystal from phonopy.interface.phonopy_yaml import read_cell_yaml data_dir = os.path.dirname(os.path.abspath(__file__)) def test_read_crystal(): """Test of read_crystal.""" cell, pp_filenames = read_crystal(os.path.join(data_dir, "Si-CRYSTAL.o")) filename = os.path.join(data_dir, "Si-CRYSTAL.yaml") cell_ref = read_cell_yaml(filename) assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() diff_pos = cell.scaled_positions - cell_ref.scaled_positions diff_pos -= np.rint(diff_pos) assert (np.abs(diff_pos) < 1e-5).all() for s, s_r in zip(cell.symbols, cell_ref.symbols): assert s == s_r phonopy-2.13.1/test/interface/test_TURBOMOLE.py000066400000000000000000000013701420207747400212020ustar00rootroot00000000000000"""Tests for TURBOMOLE cauclator interface.""" import os import numpy as np from phonopy.interface.phonopy_yaml import read_cell_yaml from phonopy.interface.turbomole import read_turbomole data_dir = os.path.dirname(os.path.abspath(__file__)) def test_read_turbomole(): """Test read_turbomole.""" cell = read_turbomole(os.path.join(data_dir, "Si-TURBOMOLE-control")) filename = os.path.join(data_dir, "Si-TURBOMOLE.yaml") cell_ref = read_cell_yaml(filename) assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() diff_pos = cell.scaled_positions - cell_ref.scaled_positions diff_pos -= np.rint(diff_pos) assert (np.abs(diff_pos) < 1e-5).all() for s, s_r in zip(cell.symbols, cell_ref.symbols): assert s == s_r phonopy-2.13.1/test/interface/test_abinit.py000066400000000000000000000013501420207747400210760ustar00rootroot00000000000000"""Tests of Abinit calculator interface.""" import os import numpy as np from phonopy.interface.abinit import read_abinit from phonopy.interface.phonopy_yaml import read_cell_yaml data_dir = os.path.dirname(os.path.abspath(__file__)) def test_read_abinit(): """Test of read_abinit.""" cell = read_abinit(os.path.join(data_dir, "NaCl-abinit.in")) filename = os.path.join(data_dir, "NaCl-abinit-pwscf.yaml") cell_ref = read_cell_yaml(filename) assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() diff_pos = cell.scaled_positions - cell_ref.scaled_positions diff_pos -= np.rint(diff_pos) assert (np.abs(diff_pos) < 1e-5).all() for s, s_r in zip(cell.symbols, cell_ref.symbols): assert s == s_r phonopy-2.13.1/test/interface/test_castep.py000066400000000000000000000013471420207747400211150ustar00rootroot00000000000000"""Tests for CASTEP calculator interface.""" import os import numpy as np from phonopy.interface.castep import read_castep from phonopy.interface.phonopy_yaml import read_cell_yaml data_dir = os.path.dirname(os.path.abspath(__file__)) def test_read_castep(): """Test read CASTEP file.""" cell = read_castep(os.path.join(data_dir, "NaCl-castep.cell")) filename = os.path.join(data_dir, "NaCl-castep.yaml") cell_ref = read_cell_yaml(filename) assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() diff_pos = cell.scaled_positions - cell_ref.scaled_positions diff_pos -= np.rint(diff_pos) assert (np.abs(diff_pos) < 1e-5).all() for s, s_r in zip(cell.symbols, cell_ref.symbols): assert s == s_r phonopy-2.13.1/test/interface/test_phonopy_yaml.py000066400000000000000000000072271420207747400223570ustar00rootroot00000000000000"""Tests of PhonopyYaml.""" import os from io import StringIO import numpy as np import yaml from phonopy import Phonopy from phonopy.interface.phonopy_yaml import PhonopyYaml from phonopy.interface.vasp import read_vasp from phonopy.structure.dataset import get_displacements_and_forces data_dir = os.path.dirname(os.path.abspath(__file__)) def test_read_poscar_yaml(): """Test to parse PhonopyAtoms.__str__ output.""" filename = os.path.join(data_dir, "NaCl-vasp.yaml") cell = _get_unitcell(filename) _compare(cell) def test_read_phonopy_yaml(): """Test to parse phonopy.yaml like file.""" filename = os.path.join(data_dir, "phonopy.yaml") cell = _get_unitcell(filename) _compare(cell) def test_write_phonopy_yaml(ph_nacl_nofcsym: Phonopy, helper_methods): """Test PhonopyYaml.set_phonon_info, __str__, yaml_data, parse.""" phonon = ph_nacl_nofcsym phpy_yaml = PhonopyYaml(calculator="vasp") phpy_yaml.set_phonon_info(phonon) phpy_yaml_test = PhonopyYaml() phpy_yaml_test.yaml_data = yaml.safe_load(StringIO(str(phpy_yaml))) phpy_yaml_test.parse() helper_methods.compare_cells_with_order( phpy_yaml.primitive, phpy_yaml_test.primitive ) helper_methods.compare_cells_with_order(phpy_yaml.unitcell, phpy_yaml_test.unitcell) helper_methods.compare_cells_with_order( phpy_yaml.supercell, phpy_yaml_test.supercell ) assert phpy_yaml.version == phpy_yaml_test.version np.testing.assert_allclose( phpy_yaml.supercell_matrix, phpy_yaml_test.supercell_matrix, atol=1e-8 ) np.testing.assert_allclose( phpy_yaml.primitive_matrix, phpy_yaml_test.primitive_matrix, atol=1e-8 ) def test_write_phonopy_yaml_extra(ph_nacl_nofcsym: Phonopy): """Test PhonopyYaml.set_phonon_info, __str__, yaml_data, parse. settings parameter controls amount of yaml output. In this test, more data than the default are dumped and those are tested. """ phonon = ph_nacl_nofcsym settings = { "force_sets": True, "displacements": True, "force_constants": True, "born_effective_charge": True, "dielectric_constant": True, } phpy_yaml = PhonopyYaml(calculator="vasp", settings=settings) phpy_yaml.set_phonon_info(phonon) phpy_yaml_test = PhonopyYaml() phpy_yaml_test.yaml_data = yaml.safe_load(StringIO(str(phpy_yaml))) phpy_yaml_test.parse() np.testing.assert_allclose( phpy_yaml.force_constants, phpy_yaml_test.force_constants, atol=1e-8 ) np.testing.assert_allclose( phpy_yaml.nac_params["born"], phpy_yaml_test.nac_params["born"], atol=1e-8 ) np.testing.assert_allclose( phpy_yaml.nac_params["dielectric"], phpy_yaml_test.nac_params["dielectric"], atol=1e-8, ) np.testing.assert_allclose( phpy_yaml.nac_params["factor"], phpy_yaml_test.nac_params["factor"], atol=1e-8, ) disps, forces = get_displacements_and_forces(phpy_yaml.dataset) disps_test, forces_test = get_displacements_and_forces(phpy_yaml_test.dataset) np.testing.assert_allclose(forces, forces_test, atol=1e-8) np.testing.assert_allclose(disps, disps_test, atol=1e-8) def _compare(cell): cell_ref = read_vasp(os.path.join(data_dir, "..", "POSCAR_NaCl")) assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() diff_pos = cell.scaled_positions - cell_ref.scaled_positions diff_pos -= np.rint(diff_pos) assert (np.abs(diff_pos) < 1e-5).all() for s, s_r in zip(cell.symbols, cell_ref.symbols): assert s == s_r def _get_unitcell(filename): phpy_yaml = PhonopyYaml() phpy_yaml.read(filename) return phpy_yaml.unitcell phonopy-2.13.1/test/interface/test_pwscf.py000066400000000000000000000013521420207747400207540ustar00rootroot00000000000000"""Tests for QE calculater interface.""" import os import numpy as np from phonopy.interface.phonopy_yaml import read_cell_yaml from phonopy.interface.qe import read_pwscf data_dir = os.path.dirname(os.path.abspath(__file__)) def test_read_pwscf(): """Test of read_pwscf.""" cell, pp_filenames = read_pwscf(os.path.join(data_dir, "NaCl-pwscf.in")) filename = os.path.join(data_dir, "NaCl-abinit-pwscf.yaml") cell_ref = read_cell_yaml(filename) assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() diff_pos = cell.scaled_positions - cell_ref.scaled_positions diff_pos -= np.rint(diff_pos) assert (np.abs(diff_pos) < 1e-5).all() for s, s_r in zip(cell.symbols, cell_ref.symbols): assert s == s_r phonopy-2.13.1/test/interface/test_vasp.py000066400000000000000000000026511420207747400206060ustar00rootroot00000000000000"""Tests of VASP calculator interface.""" import os import tarfile import numpy as np from phonopy.file_IO import parse_FORCE_SETS from phonopy.interface.phonopy_yaml import read_cell_yaml from phonopy.interface.vasp import Vasprun, read_vasp data_dir = os.path.dirname(os.path.abspath(__file__)) def test_read_vasp(): """Test read_vasp.""" cell = read_vasp(os.path.join(data_dir, "..", "POSCAR_NaCl")) filename = os.path.join(data_dir, "NaCl-vasp.yaml") cell_ref = read_cell_yaml(filename) assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() diff_pos = cell.scaled_positions - cell_ref.scaled_positions diff_pos -= np.rint(diff_pos) assert (np.abs(diff_pos) < 1e-5).all() for s, s_r in zip(cell.symbols, cell_ref.symbols): assert s == s_r def test_parse_vasprun_xml(): """Test parsing vasprun.xml with expat.""" filename_vasprun = os.path.join(data_dir, "vasprun.xml.tar.bz2") _tar = tarfile.open(filename_vasprun) filename = os.path.join(data_dir, "../FORCE_SETS_NaCl") dataset = parse_FORCE_SETS(filename=filename) for i, member in enumerate(_tar.getmembers()): vr = Vasprun(_tar.extractfile(member), use_expat=True) # for force in vr.read_forces(): # print("% 15.8f % 15.8f % 15.8f" % tuple(force)) # print("") ref = dataset["first_atoms"][i]["forces"] np.testing.assert_allclose(ref, vr.read_forces(), atol=1e-8) phonopy-2.13.1/test/interface/test_wien2k.py000066400000000000000000000014371420207747400210350ustar00rootroot00000000000000"""Tests for wien2k interface.""" import os import numpy as np from phonopy.interface.phonopy_yaml import read_cell_yaml from phonopy.interface.wien2k import parse_wien2k_struct data_dir = os.path.dirname(os.path.abspath(__file__)) def test_parse_wien2k_struct(): """Test structure parsing.""" filename_BaGa2 = os.path.join(data_dir, "BaGa2.struct") cell, _, _, _ = parse_wien2k_struct(filename_BaGa2) filename = os.path.join(data_dir, "BaGa2-wien2k.yaml") cell_ref = read_cell_yaml(filename) assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() diff_pos = cell.scaled_positions - cell_ref.scaled_positions diff_pos -= np.rint(diff_pos) assert (np.abs(diff_pos) < 1e-5).all() for s, s_r in zip(cell.symbols, cell_ref.symbols): assert s == s_r phonopy-2.13.1/test/interface/vasprun.xml.tar.bz2000066400000000000000000000142461420207747400217300ustar00rootroot00000000000000BZh91AY&SYUîé?¤¢˜üÀPÿ÷¿ÿÿðÿÿßà€`(¿Ò"€(€4JS2@Àª… ©"¨À˜@ˆ $¨H42da€a4Ðh2hÉ DQ”zƒ@2da€a4Ðh2hÉ OÕRˆ4dq£&FˆA€M“&Œ™ 0TI&@S&’ié'¢zžMž†Õš›j›Ò'ê™7¨Òéþoùõõõx¶u¤/$DÛßtŸým¥Y$©*œ°Å(¥G¾J*JI¤ 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(9.552042788470166412e-02-2.839618471813998291e-01j) (-1.434634361269236935e-01+1.148294078615622882e-01j) (-6.707013776444542552e-02+1.993852062020681493e-01j) (-5.902705583682319596e-02+1.754748400973800970e-01j) (-1.487496516569795056e-02-1.276628869474782380e-01j) (-4.997304364147735906e-02+1.485591940483974305e-01j) (-6.027846453353746109e-02+1.150467064588402283e-01j) (5.829242894304376837e-02-1.732909511181813800e-01j) (3.583153238997287618e-03-1.065194990235759573e-02j) (-1.888084148116262254e-03+5.612871238183096689e-03j) (3.146591173963688148e-01+1.320268914938370897e-01j) (-9.860874875764051584e-02+2.931427660611223285e-01j) phonopy-2.13.1/test/phonon/test_band_structure.py000066400000000000000000000021211420207747400222120ustar00rootroot00000000000000"""Tests for band structure calculation.""" from phonopy.phonon.band_structure import get_band_qpoints def test_band_structure(ph_nacl): """Test band structure calculation by NaCl.""" ph_nacl.run_band_structure( _get_band_qpoints(), with_group_velocities=False, is_band_connection=False ) ph_nacl.get_band_structure_dict() def test_band_structure_gv(ph_nacl): """Test band structure calculation with group velocity by NaCl.""" ph_nacl.run_band_structure( _get_band_qpoints(), with_group_velocities=True, is_band_connection=False ) ph_nacl.get_band_structure_dict() def test_band_structure_bc(ph_nacl): """Test band structure calculation with band connection by NaCl.""" ph_nacl.run_band_structure( _get_band_qpoints(), with_group_velocities=False, is_band_connection=True ) ph_nacl.get_band_structure_dict() def _get_band_qpoints(): band_paths = [ [[0, 0, 0], [0.5, 0.5, 0.5]], [[0.5, 0.5, 0], [0, 0, 0], [0.5, 0.25, 0.75]], ] qpoints = get_band_qpoints(band_paths, npoints=11) return qpoints phonopy-2.13.1/test/phonon/test_dos.py000066400000000000000000000076271420207747400177730ustar00rootroot00000000000000"""Tests for DOS.""" import numpy as np from phonopy import Phonopy from phonopy.phonon.dos import get_pdos_indices tp_str = """0.000000 100.000000 200.000000 300.000000 400.000000 500.000000 600.000000 700.000000 800.000000 900.000000 4.856373 3.916036 -0.276031 -6.809284 -14.961974 -24.342086 -34.708562 -45.898943 -57.796507 -70.313405 0.000000 26.328820 55.258118 74.269718 88.156943 99.054231 108.009551 115.606163 122.200204 128.024541 0.000000 36.207859 45.673598 47.838871 48.634251 49.009334 49.214960 49.339592 49.420745 49.476502""" tdos_str = """-0.750122 0.000000 0.249878 0.000041 1.249878 0.010398 2.249878 1.363019 3.249878 1.837252 4.249878 0.991171 5.249878 0.342658 6.249878 0.106961 7.249878 0.032966""" tdos_thm_str = """-0.750122 0.000000 0.249878 0.004508 1.249878 0.090716 2.249878 0.549237 3.249878 1.093288 4.249878 1.349766 5.249878 0.660090 6.249878 0.461219 7.249878 0.000000""" pdos_str = """-0.750122 0.000000 0.000000 0.249878 0.000016 0.000025 1.249878 0.004469 0.005929 2.249878 0.620921 0.742098 3.249878 0.597587 1.239666 4.249878 0.501077 0.490094 5.249878 0.142162 0.200496 6.249878 0.070026 0.036935 7.249878 0.020225 0.012741""" pdos_thm_str = """-0.750122 0.000000 0.000000 0.249878 0.001820 0.002688 1.249878 0.037419 0.053297 2.249878 0.228129 0.321109 3.249878 0.403637 0.689651 4.249878 0.756532 0.593234 5.249878 0.454573 0.205518 6.249878 0.322527 0.138692 7.249878 0.000000 0.000000""" def testTotalDOS(ph_nacl_nofcsym): """Test of total DOS with smearing method.""" phonon = ph_nacl_nofcsym phonon.run_mesh([5, 5, 5]) phonon.run_total_dos(freq_pitch=1, use_tetrahedron_method=False) dos = phonon.total_dos.dos freqs = phonon.total_dos.frequency_points data_ref = np.reshape([float(x) for x in tdos_str.split()], (-1, 2)) np.testing.assert_allclose(data_ref, np.c_[freqs, dos], atol=1e-5) # for f, d in zip(freqs, dos): # print("%f %f" % (f, d)) def testTotalDOSTetrahedron(ph_nacl_nofcsym): """Test of total DOS with tetrahedron method.""" phonon = ph_nacl_nofcsym phonon.run_mesh([5, 5, 5]) phonon.run_total_dos(freq_pitch=1, use_tetrahedron_method=True) dos = phonon.total_dos.dos freqs = phonon.total_dos.frequency_points data_ref = np.reshape([float(x) for x in tdos_thm_str.split()], (-1, 2)) np.testing.assert_allclose(data_ref, np.c_[freqs, dos], atol=1e-5) # for f, d in zip(freqs, dos): # print("%f %f" % (f, d)) def testProjectedlDOS(ph_nacl_nofcsym): """Test projected DOS with smearing method.""" phonon = ph_nacl_nofcsym phonon.run_mesh([5, 5, 5], is_mesh_symmetry=False, with_eigenvectors=True) phonon.run_projected_dos(freq_pitch=1, use_tetrahedron_method=False) pdos = phonon.projected_dos.projected_dos freqs = phonon.projected_dos.frequency_points data_ref = np.reshape([float(x) for x in pdos_str.split()], (-1, 3)).T np.testing.assert_allclose(data_ref, np.vstack([freqs, pdos]), atol=1e-5) # for f, d in zip(freqs, pdos.T): # print(("%f" + " %f" * len(d)) % ((f, ) + tuple(d))) def testPartialDOSTetrahedron(ph_nacl_nofcsym): """Test projected DOS with tetrahedron method.""" phonon = ph_nacl_nofcsym phonon.run_mesh([5, 5, 5], is_mesh_symmetry=False, with_eigenvectors=True) phonon.run_projected_dos(freq_pitch=1, use_tetrahedron_method=True) pdos = phonon.projected_dos.projected_dos freqs = phonon.projected_dos.frequency_points data_ref = np.reshape([float(x) for x in pdos_thm_str.split()], (-1, 3)).T np.testing.assert_allclose(data_ref, np.vstack([freqs, pdos]), atol=1e-5) # for f, d in zip(freqs, pdos.T): # print(("%f" + " %f" * len(d)) % ((f, ) + tuple(d))) def test_get_pdos_indices(ph_tio2: Phonopy): """Test get_pdos_indices by TiO2.""" indices = get_pdos_indices(ph_tio2.primitive_symmetry) np.testing.assert_array_equal(indices[0], [0, 1, 2, 3]) np.testing.assert_array_equal(indices[1], [4, 5]) phonopy-2.13.1/test/phonon/test_group_velocity.py000066400000000000000000000032251420207747400222460ustar00rootroot00000000000000"""Tests for group velocity calculation.""" import numpy as np from phonopy import Phonopy from phonopy.phonon.group_velocity import GroupVelocity def test_gv_nacl(ph_nacl: Phonopy): """Test of GroupVelocity by NaCl. This test should pass _get_dD_FD. """ gv_ref = [ 14.90162220, 14.90162220, 14.90162220, 14.90162220, 14.90162220, 14.90162220, 24.77046520, 24.77046520, 24.77046520, -2.17239664, -2.17239664, -2.17239664, -2.17239664, -2.17239664, -2.17239664, -3.05277585, -3.05277585, -3.05277585, ] gv = GroupVelocity(ph_nacl.dynamical_matrix, symmetry=ph_nacl.primitive_symmetry) gv.run([[0.1, 0.1, 0.1]]) np.testing.assert_allclose(gv.group_velocities[0].ravel(), gv_ref, atol=1e-5) # for line in gv.group_velocities[0]: # print("".join(["%.8f, " % v for v in line])) def test_gv_si(ph_si: Phonopy): """Test of GroupVelocity by Si. This test should pass _get_dD_analytical. """ gv_ref = [ 17.06443768, 17.06443768, 17.06443768, 17.06443768, 17.06443768, 17.06443768, 46.95145125, 46.95145125, 46.95145125, -3.59278449, -3.59278449, -3.59278449, -2.39847202, -2.39847202, -2.39847202, -2.39847202, -2.39847202, -2.39847202, ] gv = GroupVelocity(ph_si.dynamical_matrix, symmetry=ph_si.primitive_symmetry) gv.run([[0.1, 0.1, 0.1]]) np.testing.assert_allclose(gv.group_velocities[0].ravel(), gv_ref, atol=1e-5) phonopy-2.13.1/test/phonon/test_irreps.py000066400000000000000000001374651420207747400205160ustar00rootroot00000000000000"""Tests for irreducible representation calculations.""" import os from io import StringIO import numpy as np from phonopy import Phonopy from phonopy.file_IO import parse_FORCE_SETS from phonopy.interface.vasp import read_vasp data_dir = os.path.dirname(os.path.abspath(__file__)) chars_P2 = """ 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0.""" chars_Pc = """ 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0.""" chars_P222_1 = """ 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0.""" chars_Amm2 = """1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0.""" chars_P4_1 = """ 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -0. 0. -2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -0. 0. -2. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -0. 0. -2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 0. 0. -2. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 2. 0. -0. 0. -2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -0. 0. -2. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -0. 0. -2. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -0. 0. -2. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0.""" chars_Pbar4 = """ 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -0. 0. -2. 0. -0. 0. 2. 0. -0. 0. -2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -0. 0. -2. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -0. 0. -2. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 0. 0. -2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 0. 0. -2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 2. 0. 0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -0. 0. -2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -0. 0. -2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 2. 0. -0. 0. -2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -0. 0. -2. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -0. 0. -2. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0.""" chars_I4_1a = """ 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 2. 0. -0. 0. -2. 0. 0. 0. -2. 0. 0. 0. 2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 0. 0. -2. 0. -0. 0. 2. 0. 0. 0. -2. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 2. 0. 0. 0. -2. 0. -0. 0. -2. 0. -0. 0. 2. 0. 0. 0. 2. 0. 0. 0. -2. 0. -0. 0. 2. 0. 0. 0. -2. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 2. 0. -0. 0. -2. 0. 0. 0. -2. 0. 0. 0. 2. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 2. 0. -0. 0. -2. 0. -0. 0. 2. 0. 0. 0. -2. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -0. 0. -2. 0. 0. 0. -2. 0. 0. 0. 2. 0. -0. 0. 2. 0. 0. 0. -2. 0. -0. 0. 2. 0. 0. 0. -2. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. -2. 0. 0. 0. 2. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 2. 0. -0. 0. -2. 0. 0. 0. 2. 0. -0. 0. -2. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0.""" chars_P4mm = """ 2. 0. 0. 0. -2. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 2. 0. 0. 0. -2. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0.""" chars_Pbar42_1m = """ 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 2. 0. -0. 0. -2. 0. 0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -0. 0. -2. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 0. 0. -2. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 2. 0. 0. 0. -2. 0. -0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 0. 0. -2. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0.""" chars_P3m1 = """ 2. 0. -1. 0. -1. 0. -0. 0. 0. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. -0. 0. 0. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 0. 0. -0. 0. 0. 0. 2. 0. -1. 0. -1. 0. -0. 0. 0. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0.""" chars_Pbar3m1 = """ 2. 0. -2. 0. -1. 0. 1. 0. -1. 0. 1. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 2. 0. 2. 0. -1. 0. -1. 0. -1. 0. -1. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 2. 0. -2. 0. -1. 0. 1. 0. -1. 0. 1. 0. 0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -2. 0. -1. 0. 1. 0. -1. 0. 1. 0. 0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 2. 0. 2. 0. -1. 0. -1. 0. -1. 0. -1. 0. -0. 0. -0. 0. -0. 0. -0. 0. 0. 0. 0. 0.""" chars_P6 = """ 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0.""" chars_Pbar6 = """ 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0.""" chars_P6_222 = """ 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 0. 0. -0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 0. 0. -0. 0. 0. 0. -0. 0. 0. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. -0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. -0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. -0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. -0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. -0. 0. 0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. 0. 0. 0. 0. -0. 0. -0. 0. -0. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. -0. 0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0.""" chars_Pbar6m2 = """ 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 2. 0. 1. 0. -1. 0. -2. 0. -1. 0. 1. 0. -0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. 0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. -0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 2. 0. -1. 0. -1. 0. 2. 0. -1. 0. -1. 0. -0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 0. 0.""" chars_P2_13 = """ 3. 0. -1. 0. -1. 0. -1. 0. -0. 0. -0. 0. -0. 0. 0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 2. 0. 2. 0. 2. 0. 2. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 3. 0. -1. 0. -1. 0. -1. 0. -0. 0. 0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 3. 0. -1. 0. -1. 0. -1. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. 3. 0. -1. 0. -1. 0. -1. 0. -0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 3. 0. -1. 0. -1. 0. -1. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 2. 0. 2. 0. 2. 0. 2. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 3. 0. -1. 0. -1. 0. -1. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 3. 0. -1. 0. -1. 0. -1. 0. -0. 0. 0. 0. -0. 0. -0. 0. -0. 0. -0. 0. 0. 0. -0. 0. 2. 0. 2. 0. 2. 0. 2. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 3. 0. -1. 0. -1. 0. -1. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. -0. 0. 0. 0. 3. 0. -1. 0. -1. 0. -1. 0. 0. 0. -0. 0. 0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 0. 0.""" chars_Pabar3 = """ 3. 0. -3. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 3. 0. -3. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 2. 0. -2. 0. 2. 0. -2. 0. 2. 0. -2. 0. 2. 0. -2. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 3. 0. -3. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. 0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 2. 0. 2. 0. 2. 0. 2. 0. 2. 0. 2. 0. 2. 0. 2. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 3. 0. 3. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -0. 0. -0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 3. 0. -3. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 0. 0. -0. 0. 0. 0. -0. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. -0. 0. -0. 0. 0. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 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0. -1. 0. 1. 0. 0. 0. 1. 0. -0. 0. -1. 0. -0. 0. 1. 0. 0. 0. -1. 0. -0. 0. -1. 0. 0. 0. 1. 0. -0. 0. 1. 0. -0. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 3. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -0. 0. 1. 0. 0. 0. -1. 0. -0. 0. 1. 0. 0. 0. -1. 0. -0. 0. -1. 0. 0. 0. 1. 0. 0. 0. 1. 0. -0. 0. -1. 0. 3. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. -0. 0. -1. 0. -0. 0. 1. 0. 0. 0. -1. 0. -0. 0. 1. 0. -0. 0. 1. 0. -0. 0. -1. 0. -0. 0. -1. 0. 0. 0. 1. 0.""" chars_Pbar43m = """ 3. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 0. 0. 1. 0. -0. 0. -1. 0. -0. 0. 1. 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. 1. 0. -0. 0. 1. 0. -0. 0. -1. 0. 3. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 0. 0. -1. 0. 0. 0. 1. 0. 0. 0. -1. 0. -0. 0. 1. 0. -0. 0. 1. 0. -0. 0. -1. 0. 0. 0. -1. 0. 0. 0. 1. 0. 3. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -0. 0. 1. 0. 0. 0. -1. 0. 0. 0. 1. 0. -0. 0. -1. 0. 0. 0. -1. 0. -0. 0. 1. 0. 0. 0. 1. 0. 0. 0. -1. 0. 2. 0. -0. 0. 2. 0. -0. 0. 2. 0. -0. 0. 2. 0. -0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 0. -0. 0. -1. 0. -0. 0. -1. 0. -0. 0. -1. 0. -0. 0. 3. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 0. 0. 1. 0. -0. 0. -1. 0. -0. 0. 1. 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. 1. 0. -0. 0. 1. 0. -0. 0. -1. 0. 3. 0. 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0. 0. 0. -1. 0. 0. 0. 1. 0. 0. 0. -1. 0. -0. 0. 1. 0. 0. 0. 1. 0. -0. 0. -1. 0. 0. 0. -1. 0. 0. 0. 1. 0. 3. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. 0. 0. 1. 0. -0. 0. -1. 0. -0. 0. 1. 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. 1. 0. -0. 0. 1. 0. -0. 0. -1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 3. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -0. 0. 1. 0. 0. 0. -1. 0. 0. 0. 1. 0. -0. 0. -1. 0. -0. 0. -1. 0. -0. 0. 1. 0. 0. 0. 1. 0. 0. 0. -1. 0.""" def test_pt03_P2(): """Test of pt03_P2.""" data = _load_data(chars_P2) phonon = _get_phonon("P2", [3, 2, 2], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt04_Pc(): """Test of pt04_Pc.""" data = _load_data(chars_Pc) phonon = _get_phonon("Pc", [2, 2, 2], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt06_P222_1(): """Test of pt06_P222_1.""" data = _load_data(chars_P222_1) phonon = _get_phonon("P222_1", [2, 2, 1], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt07_Amm2(): """Test of pt07_Amm2.""" data = _load_data(chars_Amm2) phonon = _get_phonon("Amm2", [3, 2, 2], [[1, 0, 0], [0, 0.5, -0.5], [0, 0.5, 0.5]]) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt09_P4_1(): """Test of pt09_P4_1.""" data = _load_data(chars_P4_1) phonon = _get_phonon("P4_1", [2, 2, 1], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt10_Pbar4(): """Test of pt10_Pbar4.""" data = _load_data(chars_Pbar4) phonon = _get_phonon("P-4", [1, 1, 2], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt11_I4_1a(): """Test of pt11_I4_1a.""" data = _load_data(chars_I4_1a) phonon = _get_phonon( "I4_1a", [2, 2, 1], np.array([[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) * 0.5 ) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt13_P4mm(): """Test of pt13_P4mm.""" data = _load_data(chars_P4mm) phonon = _get_phonon("P4mm", [3, 3, 2], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt14_Pbar42_1m(): """Test of pt14_Pbar42_1m.""" data = _load_data(chars_Pbar42_1m) phonon = _get_phonon("P-42_1m", [2, 2, 3], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt19_P3m1(): """Test of pt19_P3m1.""" data = _load_data(chars_P3m1) phonon = _get_phonon("P3m1", [4, 4, 2], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt20_Pbar3m1(): """Test of pt20_Pbar3m1.""" data = _load_data(chars_Pbar3m1) phonon = _get_phonon("P-3m1", [3, 3, 2], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt21_P6(): """Test of pt21_P6.""" data = _load_data(chars_P6) phonon = _get_phonon("P6", [2, 2, 1], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt22_Pbar6(): """Test of pt22_Pbar6.""" data = _load_data(chars_Pbar6) phonon = _get_phonon("P-6", [1, 1, 3], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt24_P6_222(): """Test of pt24_P6_222.""" data = _load_data(chars_P6_222) phonon = _get_phonon("P6_222", [2, 2, 2], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt26_Pbar6m2(): """Test of pt26_Pbar6m2.""" data = _load_data(chars_Pbar6m2) phonon = _get_phonon("P-6m2", [2, 2, 3], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt28_P2_13(): """Test of pt28_P2_13.""" data = _load_data(chars_P2_13) phonon = _get_phonon("P2_13", [2, 2, 2], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt29_Pabar3(): """Test of pt29_Pabar3.""" data = _load_data(chars_Pabar3) phonon = _get_phonon("Pa-3", [2, 2, 2], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt30_P4_332(): """Test of pt30_P4_332.""" data = _load_data(chars_P4_332) phonon = _get_phonon("P4_332", [1, 1, 1], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def test_pt31_Pbar43m(): """Test of pt31_Pbar43m.""" data = _load_data(chars_Pbar43m) phonon = _get_phonon("P-43m", [2, 2, 2], np.eye(3)) phonon.set_irreps([0, 0, 0]) chars = phonon.get_irreps().get_characters() np.testing.assert_allclose(chars, data, atol=1e-5) def _get_phonon(spgtype, dim, pmat): cell = read_vasp(os.path.join(data_dir, "POSCAR_%s" % spgtype)) phonon = Phonopy(cell, np.diag(dim), primitive_matrix=pmat) filename = os.path.join(data_dir, "FORCE_SETS_%s" % spgtype) force_sets = parse_FORCE_SETS(filename=filename) phonon.dataset = force_sets phonon.produce_force_constants() print(phonon.symmetry.pointgroup_symbol) return phonon def _show_chars(chars): for line in chars: line_str = str(line.view(dtype="double").round(decimals=1)) print(line_str.replace("[", "").replace("]", "")) def _load_data(data_str): data = np.loadtxt(StringIO(data_str)) data = data.view(dtype="c%d" % (data.itemsize * 2)) return data phonopy-2.13.1/test/phonon/test_mesh.py000066400000000000000000000054001420207747400201250ustar00rootroot00000000000000"""Tests for phonon calculation on sampling mesh.""" import numpy as np freqs_full_fcsym_ref = [ 0.000000, 0.000000, 0.000000, 4.616435, 4.616435, 4.616435, 2.509780, 2.509780, 4.087812, 4.143926, 4.143926, 6.697105, 2.106719, 2.106719, 4.571979, 4.798841, 4.798841, 5.116023, 3.115897, 3.487080, 4.228067, 4.459883, 5.037473, 5.066083, ] freqs_nofcsym = [ -0.037009, -0.037009, -0.037009, 4.608453, 4.608453, 4.608453, 2.509883, 2.509883, 4.088001, 4.143404, 4.143404, 6.696706, 2.107450, 2.107450, 4.572128, 4.799497, 4.799497, 5.116806, 3.115923, 3.486963, 4.227909, 4.460058, 5.037201, 5.066048, ] freqs_compact_fcsym_ref = [ 0.000000, 0.000000, 0.000000, 4.616435, 4.616435, 4.616435, 2.509780, 2.509780, 4.087812, 4.143926, 4.143926, 6.697105, 2.106719, 2.106719, 4.571979, 4.798841, 4.798841, 5.116023, 3.115897, 3.487080, 4.228067, 4.459883, 5.037473, 5.066083, ] freqs_nonac_ref = [ 0.000000, 0.000000, 0.000000, 4.616435, 4.616435, 4.616435, 2.458402, 2.458402, 4.146058, 4.395223, 4.395223, 6.236554, 2.106889, 2.106889, 4.572116, 4.798842, 4.798842, 5.508652, 2.737708, 3.491448, 4.231340, 4.583972, 5.066096, 5.087983, ] def test_Mesh_nofcsym(ph_nacl_nofcsym): """Test by NaCl without symmetrizing force constants.""" _test_IterMesh(ph_nacl_nofcsym, freqs_nofcsym) def test_Mesh_full_fcsym(ph_nacl): """Test by NaCl with symmetrizing force constants.""" _test_IterMesh(ph_nacl, freqs_full_fcsym_ref) def test_Mesh_compact_fcsym(ph_nacl_compact_fcsym): """Test by NaCl with symmetrizing force constants in compact format.""" _test_IterMesh(ph_nacl_compact_fcsym, freqs_compact_fcsym_ref) def test_Mesh_full_fcsym_nonac(ph_nacl_nonac): """Test by NaCl without NAC.""" _test_IterMesh(ph_nacl_nonac, freqs_nonac_ref) def _test_IterMesh(ph_nacl, freqs_ref): ph_nacl.init_mesh(mesh=[3, 3, 3], with_eigenvectors=True, use_iter_mesh=True) freqs = [] eigvecs = [] for i, (f, e) in enumerate(ph_nacl.mesh): freqs.append(f) eigvecs.append(e) # for freqs_q in freqs: # print("".join(["%f, " % f for f in freqs_q])) np.testing.assert_allclose(freqs_ref, np.reshape(freqs, -1), atol=1e-5) ph_nacl.run_mesh([3, 3, 3], with_eigenvectors=True) mesh_freqs = ph_nacl.mesh.frequencies mesh_eigvecs = ph_nacl.mesh.eigenvectors np.testing.assert_allclose(mesh_freqs, freqs) np.testing.assert_allclose(mesh_eigvecs, eigvecs) phonopy-2.13.1/test/phonon/test_modulation.py000066400000000000000000000031221420207747400213430ustar00rootroot00000000000000"""Tests for Modulation.""" from phonopy import Phonopy from phonopy.structure.atoms import PhonopyAtoms lattice_NaCl222 = [ [0.000000000000000, 5.690301476175671, 5.690301476175671], [5.690301476175671, 0.000000000000000, 5.690301476175671], [5.690301476175671, 5.690301476175671, 0.000000000000000], ] positions_NaCl222 = [ [0.99273744, 0.00726256, 0.00726256], [0.49273744, 0.00726256, 0.00726256], [0.00726256, 0.49273744, 0.99273744], [0.50726256, 0.49273744, 0.99273744], [0.00726256, 0.99273744, 0.49273744], [0.50726256, 0.99273744, 0.49273744], [0.99273744, 0.50726256, 0.50726256], [0.49273744, 0.50726256, 0.50726256], [0.24550088, 0.25449912, 0.25449912], [0.74550088, 0.25449912, 0.25449912], [0.25449912, 0.74550088, 0.24550088], [0.75449912, 0.74550088, 0.24550088], [0.25449912, 0.24550088, 0.74550088], [0.75449912, 0.24550088, 0.74550088], [0.24550088, 0.75449912, 0.75449912], [0.74550088, 0.75449912, 0.75449912], ] symbols_NaCl222 = ["Na"] * 8 + ["Cl"] * 8 cell_NaCl222 = PhonopyAtoms( cell=lattice_NaCl222, scaled_positions=positions_NaCl222, symbols=symbols_NaCl222 ) def test_modulation(ph_nacl: Phonopy, helper_methods): """Test to calculate modulation by NaCl.""" ph = ph_nacl ph.set_modulations([2, 2, 2], [[[0, 0.5, 0.5], 2, 2, 0]]) cells = ph.get_modulated_supercells() _show(cells) helper_methods.compare_cells_with_order(cells[0], cell_NaCl222) def _show(cells): for cell in cells: for p in cell.scaled_positions: print("[%.8f, %.8f, %.8f]," % tuple(p)) phonopy-2.13.1/test/phonon/test_moment.py000066400000000000000000000034461420207747400205000ustar00rootroot00000000000000"""Tests for PhononMoment.""" from io import StringIO import numpy as np from phonopy import Phonopy from phonopy.phonon.moment import PhononMoment result_full_range = """ 1.000000 1.000000 1.000000 4.063222 4.236805 3.889623 17.935854 19.412820 16.458756 1.000000 1.000000 1.000000 3.530039 3.621065 3.451029 12.557720 13.205191 11.995720 """ def test_moment(ph_nacl_nofcsym: Phonopy): """Test PhononMoment.""" phonon = ph_nacl_nofcsym data = np.loadtxt(StringIO(result_full_range), dtype="double") moment = phonon.run_mesh( [13, 13, 13], with_eigenvectors=True, is_mesh_symmetry=False ) num_atom = len(phonon.primitive) w = phonon.mesh.weights f = phonon.mesh.frequencies e = phonon.mesh.eigenvectors vals = np.zeros((6, num_atom + 1), dtype="double") moment = PhononMoment(f, w) for i in range(3): moment.run(order=i) vals[i, 0] = moment.moment assert np.abs(moment.moment - data[i, 0]) < 1e-5 moment = PhononMoment(f, w, eigenvectors=e) for i in range(3): moment.run(order=i) moms = moment.moment vals[i, 1:] = moms assert (np.abs(moms - data[i, 1:]) < 1e-5).all() moment = PhononMoment(f, w) moment.set_frequency_range(freq_min=3, freq_max=4) for i in range(3): moment.run(order=i) vals[i + 3, 0] = moment.moment assert np.abs(moment.moment - data[i + 3, 0]) < 1e-5 moment = PhononMoment(f, w, eigenvectors=e) moment.set_frequency_range(freq_min=3, freq_max=4) for i in range(3): moment.run(order=i) moms = moment.moment vals[i + 3, 1:] = moms assert (np.abs(moms - data[i + 3, 1:]) < 1e-5).all() # self._show(vals) def _show(vals): for v in vals: print(("%9.6f " * len(v)) % tuple(v)) phonopy-2.13.1/test/phonon/test_qpoints.py000066400000000000000000000013371420207747400206730ustar00rootroot00000000000000"""Tests for phonon calculation at specific q-points.""" import numpy as np from phonopy import Phonopy from phonopy.units import VaspToTHz def testQpoints(ph_nacl_nofcsym: Phonopy): """Test phonon calculation at specific q-points by NaCl.""" phonon = ph_nacl_nofcsym qpoints = [[0, 0, 0], [0, 0, 0.5]] phonon.run_qpoints(qpoints, with_dynamical_matrices=True) for i, q in enumerate(qpoints): dm = phonon.qpoints.dynamical_matrices[i] dm_eigs = np.linalg.eigvalsh(dm).real eigs = phonon.qpoints.eigenvalues[i] freqs = phonon.qpoints.frequencies[i] / VaspToTHz np.testing.assert_allclose(dm_eigs, eigs) np.testing.assert_allclose(freqs ** 2 * np.sign(freqs), eigs) phonopy-2.13.1/test/phonon/test_random_displacements.py000066400000000000000000000337351420207747400234000ustar00rootroot00000000000000"""Tests for generation of random displacements at finite temperatures.""" import os import numpy as np from phonopy.phonon.random_displacements import RandomDisplacements current_dir = os.path.dirname(os.path.abspath(__file__)) randn_ii_TiPN3 = [ -0.75205998, 0.27277617, 0.83138473, 0.34503635, -0.97548523, 0.78267442, -0.60242826, -0.25536472, 0.90575698, 0.20660722, 0.37338047, -0.23586957, -0.79314925, -0.05509304, -0.72695366, -0.43095519, -0.22766689, -0.30966152, 1.58896690, -1.38804088, 1.24741741, -0.91095314, 1.59402303, 0.34787412, -0.35344703, -0.30253557, 1.59663041, 0.24723264, -0.95605159, 0.93430119, 0.03101086, 0.82053802, -0.11366465, 1.89223040, -0.07915884, 0.16342100, 0.33778021, 0.71913179, 0.20305406, 1.16636417, -1.05671394, 0.64985711, 1.13683096, -0.09042930, -0.69500094, -0.17883372, 1.23122338, 0.18391431, -2.68475189, 0.47078780, -0.92502772, 0.27108019, -0.93544559, 0.48289366, 0.99005989, -0.60780100, -0.17010333, -0.21495777, -0.42092361, -0.30136512, ] randn_ij_TiPN3 = [ -0.06170102, -0.61992360, -0.15385570, 0.61595751, 1.74995758, -0.01277410, 1.57894094, 0.02803090, 0.18967601, 0.58580242, 0.94803810, -0.53533249, -0.55944620, -0.58923952, 1.00185600, 0.10782162, 0.74801460, -0.93669240, 0.56579240, -0.44337235, 0.40251768, 0.44409582, 0.27938228, 0.54620289, 0.15704113, -1.15980182, 0.60455184, 1.52619073, -1.40402257, 0.12923401, 0.15311305, 1.78486834, 0.94891279, 0.76584774, 0.31839150, 0.96939954, -1.03083869, -1.51490811, -0.79035140, -1.43092023, -1.01136020, 1.17697257, 2.19987314, 1.10584541, -0.79716970, -0.33445035, 1.66966013, -0.29773735, -0.81565641, 0.06708510, -0.21093234, 0.63910228, -0.33365209, -0.17910169, 0.84486735, 0.73227838, -0.57086059, 0.04706162, -2.15314754, -1.12680838, -0.52941257, -0.60067451, -1.57028855, 0.15149039, 2.03872260, 0.36690557, 1.42465078, 2.12936953, 1.13876513, 2.63876826, 0.77853690, -0.69479458, 0.17494312, -1.21956080, 0.24734145, -0.70420130, -1.01762657, 1.69735535, 1.02293971, 0.33068771, -1.18381693, -0.73911188, 0.88437257, -0.06829583, -0.45273303, -1.17146102, -0.66878199, 0.21220457, -0.58618574, -2.17105050, -0.48690853, 1.07327023, -1.76610782, -0.76953833, 1.42340199, -0.65425765, 1.82247852, -1.01847797, 0.21697186, -1.41241488, -0.02819111, 0.43165528, 1.56489757, -0.75862053, -0.89771539, 1.08170070, -1.40722818, 1.10563205, 0.29128808, -2.34011892, 0.03318174, 1.22442957, -0.70733216, -1.66160820, 0.46448168, -0.08978977, -0.49194569, -1.06799459, -0.42687841, -1.15033246, 0.39172712, -0.02453619, -0.71092205, -0.27827295, -0.74001233, -1.42921413, -0.66637440, 0.36445006, 0.09197221, -0.26774866, 0.19212148, -0.07196675, -0.50970485, -0.06048711, -0.43353398, 0.38235511, 0.97993911, 1.17115844, -0.25580411, 0.69102351, 0.31149217, 0.22494472, -0.31922476, 1.10494808, 0.92246173, 0.92187124, -0.03082644, 0.19061205, 0.21873457, -0.23614598, -0.57197880, -0.55070213, 1.05419500, -0.70516847, -0.73828818, -2.17953225, 0.87760855, -0.41778020, 2.17132000, -0.66981628, 0.94582619, 0.30568614, -0.00290777, -0.39489324, -0.53653039, -0.29528960, -1.98492973, -0.42386292, -0.87808285, 0.84105616, -0.51821701, 0.46532344, -1.00646306, 1.26105193, 0.35928298, 0.15480106, 0.81593661, 0.18777615, -0.17189708, 0.11404128, ] disp_ref_TiPN3 = [ 0.1618134, -0.0614143, 0.0210274, 0.0726223, 0.0325882, 0.0478187, 0.0988512, -0.0519708, -0.0759353, 0.0134498, 0.1019672, -0.0161726, -0.0349990, -0.0032618, 0.0049472, -0.0016998, 0.0877175, -0.0671919, -0.1189687, -0.0306470, 0.0901558, -0.1230101, -0.1056568, 0.0658698, 0.0167282, 0.0168195, 0.0637658, -0.0189956, 0.0396138, -0.0490587, 0.0554470, 0.0679658, 0.0418343, -0.0208550, -0.0245474, -0.0442203, 0.0377164, 0.0558982, -0.1068723, 0.0262384, -0.0866143, 0.0618299, -0.0069328, -0.0077085, 0.0423974, 0.0966033, 0.0304852, -0.0193072, 0.0454410, -0.0000874, -0.0822773, 0.0889690, -0.0092456, -0.0505241, 0.0164528, 0.0367526, 0.1032214, -0.0139953, 0.0332637, -0.0355744, -0.0285934, 0.0361651, 0.0580788, -0.0279109, 0.0788766, -0.0482856, -0.0005008, -0.0205448, 0.0894570, -0.0080147, 0.0389441, -0.0480408, -0.0545595, -0.0311157, 0.0272869, -0.0283823, 0.0497238, -0.0098941, 0.0170338, -0.0176504, 0.0233931, -0.0922070, -0.0214924, 0.0530348, -0.0810012, -0.0022118, -0.0893545, -0.0182495, -0.0738738, 0.0765532, -0.0383897, -0.0492228, -0.0508230, -0.0285300, -0.0257752, 0.0496289, -0.0181072, 0.0033779, -0.0564677, -0.0142723, -0.0523550, 0.0444132, -0.0885254, -0.0405047, -0.0240664, -0.0796836, 0.0497994, 0.1500404, 0.0702281, 0.0268927, 0.0532923, -0.0016054, -0.0102284, -0.0699401, -0.0513170, -0.0902195, -0.0688610, 0.0505787, -0.0527843, -0.0368956, 0.0320662, 0.0272937, -0.1042032, 0.0768927, 0.0596951, -0.0163141, 0.0844153, -0.0244247, -0.0549370, -0.0614501, -0.0891216, -0.0114040, -0.0077435, 0.1430504, 0.0008030, -0.0478228, 0.1327940, -0.0120928, 0.0138161, 0.0325583, 0.0726303, -0.0577982, -0.0178575, 0.0590799, -0.0167005, -0.0581823, 0.0490973, -0.1114379, -0.0711706, -0.0192567, -0.1040579, -0.0987688, -0.0074678, -0.1291350, 0.0664635, -0.0007583, 0.0136866, 0.0127900, -0.1447172, 0.0159992, 0.0742667, -0.0827642, -0.0619132, -0.0640262, -0.0518244, 0.1624519, 0.0225123, -0.0042195, 0.0598908, -0.0417625, -0.1999325, 0.0663072, 0.0085402, -0.0700757, 0.0991456, 0.0539809, 0.1545221, 0.1336583, -0.0235658, -0.2064598, -0.1142594, -0.0542608, -0.1011531, -0.1937924, -0.0129030, -0.1066291, 0.0762996, 0.0448192, 0.1575854, -0.0130099, -0.0213280, -0.1098245, -0.0442808, 0.0761112, 0.0873370, -0.1255166, -0.0327616, 0.0631406, 0.0244151, 0.0933865, -0.0103704, -0.0500082, -0.1108138, 0.0471695, -0.0640202, 0.0431027, -0.1355471, 0.0317649, -0.1556919, -0.0200289, -0.0630049, -0.0157067, -0.0346294, 0.0962192, 0.0111355, -0.0167414, -0.0262084, -0.0974471, 0.1875614, 0.0402915, 0.0088297, -0.0648625, -0.0475399, -0.0384461, 0.2446050, -0.0515721, 0.0348452, -0.0456382, 0.0253257, -0.0505731, 0.0246412, -0.0471122, -0.0212583, 0.0771720, 0.1058798, 0.0065750, 0.0318078, 0.1027323, 0.0543087, 0.0294196, ] # This is just a record of the histgram of NaCl 2x2x2 calculation. # ph_nacl, number_of_snapshots=100000, temperature=500, nbins=101 disp_bins = np.linspace(0, 1, 101) h_Na = [ 131, 884, 2439, 4680, 7670, 11344, 15492, 20375, 25447, 31250, 36869, 42855, 49056, 54910, 60854, 66522, 72224, 77071, 81986, 86454, 90295, 93479, 96001, 97900, 99001, 99978, 100033, 99898, 99001, 97994, 95998, 93555, 90986, 87959, 85552, 81545, 77635, 74093, 69226, 65031, 61404, 57073, 53036, 49600, 45360, 41963, 38282, 34505, 31644, 28668, 25958, 23186, 20969, 18672, 16734, 14703, 12958, 11162, 10009, 8643, 7596, 6604, 5821, 4872, 4199, 3644, 3089, 2707, 2200, 1932, 1553, 1292, 1101, 929, 751, 623, 543, 424, 384, 303, 244, 197, 146, 132, 92, 85, 65, 43, 50, 35, 34, 18, 23, 13, 11, 12, 5, 11, 4, 3, ] h_Cl = [ 178, 1347, 3693, 7469, 11766, 17497, 23524, 30447, 38050, 45919, 53889, 62269, 70103, 77359, 84780, 92006, 97850, 103442, 108053, 111876, 113442, 115291, 116398, 116577, 114803, 112641, 110651, 108045, 103658, 99194, 95266, 89463, 85213, 78880, 73102, 68533, 62582, 57701, 52733, 47538, 42725, 38592, 34362, 30343, 26928, 23748, 20681, 18026, 15670, 13572, 11624, 10202, 8609, 7016, 6147, 5131, 4403, 3454, 3007, 2426, 1927, 1661, 1284, 1031, 890, 702, 577, 448, 342, 264, 222, 189, 147, 105, 65, 57, 38, 42, 31, 20, 15, 18, 8, 5, 6, 2, 4, 2, 1, 0, 2, 0, 1, 0, 0, 0, 0, 0, 0, 0, ] def _test_random_displacements_NaCl(ph_nacl): """Compare histgram of NaCl 2x2x2 displacements. answer gives the highest histgram bins of two atoms. """ answer = (16, 14) argmaxs = _test_random_displacements(ph_nacl, answer, ntimes=20, d_max=0.8) assert argmaxs == answer def _test_random_displacements_SnO2(ph_sno2): """Compare histgram of SnO2 2x2x3 displacements. answer gives the highest histgram bins of two atoms. """ answer = (19, 14) argmaxs = _test_random_displacements(ph_sno2, answer, ntimes=30, d_max=0.3) assert argmaxs == answer def _test_random_displacements(ph, answer, ntimes=30, d_max=1, nbins=51): hist = np.zeros((2, nbins - 1), dtype=int) for i in range(100): ph.generate_displacements(number_of_snapshots=5000, temperature=500) h_1, h_2 = _generate_random_displacements(ph, d_max, nbins) hist[0] += h_1 hist[1] += h_2 argmaxs = (np.argmax(hist[0]), np.argmax(hist[1])) # print(hist[0]) # print(hist[1]) # print(i, argmaxs) if i >= ntimes and argmaxs == answer: break return argmaxs def _generate_random_displacements(ph, d_max, nbins): _disp_bins = np.linspace(0, d_max, nbins) natom1 = ph.supercell.symbols.count(ph.supercell.symbols[0]) d_1 = np.linalg.norm(ph.displacements[:, :natom1].reshape(-1, 3), axis=1) d_2 = np.linalg.norm(ph.displacements[:, natom1:].reshape(-1, 3), axis=1) h_1, bin_d = np.histogram(d_1, bins=_disp_bins) h_2, bin_d = np.histogram(d_2, bins=_disp_bins) # for line in h_1.reshape(-1, 10): # print("".join(["%d, " % n for n in line])) # for line in h_2.reshape(-1, 10): # print("".join(["%d, " % n for n in line])) return h_1, h_2 def test_random_displacements_all_atoms_TiPN3(ph_tipn3): """Test by fixed random numbers of np.random.normal. randn_ii and randn_ij were created by np.random.seed(seed=100) randn_ii = np.random.normal(size=(N_ii, 1, num_band)) randn_ij = np.random.normal(size=(N_ij, 2, 1, num_band)). Precalculated eigenvectors are used because those depend on eigensolvers such as openblas, mkl, blis, or netlib. Eigenvalues are expected to be equivalent over the eigensolvers. So the eigenvalues calculated on the fly are used. """ ph = ph_tipn3 rd = RandomDisplacements(ph.supercell, ph.primitive, ph.force_constants) num_band = len(ph.primitive) * 3 N = len(ph.supercell) // len(ph.primitive) # N = N_ii + N_ij * 2 # len(rd.qpoints) = N_ii + N_ij N_ij = N - len(rd.qpoints) N_ii = N - N_ij * 2 shape_ii = (N_ii, 1, num_band) shape_ij = (N_ij, 2, 1, num_band) randn_ii = np.reshape(randn_ii_TiPN3, shape_ii) randn_ij = np.reshape(randn_ij_TiPN3, shape_ij) eigvecs_ii = np.reshape( np.loadtxt(os.path.join(current_dir, "eigvecs_ii_TiPN3.txt")), (N_ii, num_band, num_band), ) eigvecs_ij = np.reshape( np.loadtxt(os.path.join(current_dir, "eigvecs_ij_TiPN3.txt"), dtype=complex), (N_ij, num_band, num_band), ) rd._eigvecs_ii = eigvecs_ii rd._eigvecs_ij = eigvecs_ij rd.run(500, randn=(randn_ii, randn_ij)) # for line in rd.u.ravel().reshape(-1, 6): # print(("%.7f, " * 6) % tuple(line)) data = np.array(disp_ref_TiPN3) np.testing.assert_allclose(data, rd.u.ravel(), atol=1e-5) rd.run_d2f() np.testing.assert_allclose( rd.force_constants, ph.force_constants, atol=1e-5, rtol=1e-5 ) rd.run_correlation_matrix(500) shape = (len(ph.supercell) * 3, len(ph.supercell) * 3) uu = np.transpose(rd.uu, axes=[0, 2, 1, 3]).reshape(shape) uu_inv = np.transpose(rd.uu_inv, axes=[0, 2, 1, 3]).reshape(shape) sqrt_masses = np.repeat(np.sqrt(ph.supercell.masses), 3) uu_bare = _mass_sand(uu, sqrt_masses) uu_inv_bare = np.linalg.pinv(uu_bare) _uu_inv = _mass_sand(uu_inv_bare, sqrt_masses) np.testing.assert_allclose(_uu_inv, uu_inv, atol=1e-5, rtol=1e-5) def _mass_sand(matrix, mass): return ((matrix * mass).T * mass).T phonopy-2.13.1/test/phonon/test_tetrahedron_mesh.py000066400000000000000000000052551420207747400225340ustar00rootroot00000000000000"""Tests for TetrahedronMesh.""" import os from io import StringIO import numpy as np from phonopy import Phonopy from phonopy.file_IO import parse_FORCE_SETS from phonopy.interface.vasp import read_vasp from phonopy.phonon.tetrahedron_mesh import TetrahedronMesh data_dir = os.path.dirname(os.path.abspath(__file__)) dos_str = """-0.672024 0.000000 0.029844 0.005522 0.731712 0.029450 1.433580 0.116998 2.135448 0.200612 2.837315 0.329781 3.539183 0.905737 4.241051 1.808068 4.942919 1.921464 5.644787 1.415087 6.346654 1.281276 7.048522 1.127877 7.750390 0.725551 8.452258 1.611979 9.154126 1.157525 9.855993 0.929781 10.557861 0.705942 11.259729 0.630369 11.961597 0.557250 12.663465 0.487940 13.365332 0.143148 14.067200 0.231518 14.769068 0.205816 15.470936 0.374575 16.172804 0.781758 16.874671 0.352501 17.576539 0.473537 18.278407 0.310505 18.980275 0.184665 19.682143 0.018812 20.384010 0.023455 21.085878 0.028958 21.787746 0.035963 22.489614 0.047177 23.191481 0.068537 23.893349 0.092864 24.595217 0.204422 25.297085 0.252177 25.998953 0.676881 26.700820 0.000000""" def test_Amm2(): """Test of DOS calculation using TetrahedronMesh for Amm2 crystal.""" data = np.loadtxt(StringIO(dos_str)) phonon = _get_phonon("Amm2", [3, 2, 2], [[1, 0, 0], [0, 0.5, -0.5], [0, 0.5, 0.5]]) mesh = [11, 11, 11] primitive = phonon.primitive phonon.run_mesh([11, 11, 11]) weights = phonon.mesh.weights frequencies = phonon.mesh.frequencies grid_address = phonon.mesh.grid_address ir_grid_points = phonon.mesh.ir_grid_points grid_mapping_table = phonon.mesh.grid_mapping_table thm = TetrahedronMesh( primitive, frequencies, mesh, np.array(grid_address, dtype="int_"), np.array(grid_mapping_table, dtype="int_"), ir_grid_points, ) thm.set(value="I", division_number=40) freq_points = thm.get_frequency_points() dos = np.zeros_like(freq_points) for i, iw in enumerate(thm): dos += np.sum(iw * weights[i], axis=1) dos_comp = np.transpose([freq_points, dos]).reshape(10, 8) np.testing.assert_allclose(dos_comp, data, atol=1e-5) def _show(freq_points, dos): data = [] for f, d in zip(freq_points, dos): data.append([f, d]) data = np.reshape(data, (10, 8)) for row in data: print(("%f " * 8) % tuple(row)) def _get_phonon(spgtype, dim, pmat): cell = read_vasp(os.path.join(data_dir, "POSCAR_%s" % spgtype)) phonon = Phonopy(cell, np.diag(dim), primitive_matrix=pmat) force_sets = parse_FORCE_SETS( filename=os.path.join(data_dir, "FORCE_SETS_%s" % spgtype) ) phonon.dataset = force_sets phonon.produce_force_constants() return phonon phonopy-2.13.1/test/phonon/test_thermal_displacement.py000066400000000000000000000113501420207747400233560ustar00rootroot00000000000000"""Tests for thermal displacement calculations.""" import numpy as np temps = [ 0.000000, 100.000000, 200.000000, 300.000000, 400.000000, 500.000000, 600.000000, 700.000000, 800.000000, 900.000000, ] td_ref = np.array( [ [0.00571624, 0.00571624, 0.00571624, 0.00403776, 0.00403776, 0.00403776], [0.00877353, 0.00877353, 0.00877353, 0.00654962, 0.00654962, 0.00654962], [0.01513305, 0.01513305, 0.01513305, 0.01151749, 0.01151749, 0.01151749], [0.02198817, 0.02198817, 0.02198817, 0.01681392, 0.01681392, 0.01681392], [0.02898107, 0.02898107, 0.02898107, 0.02220032, 0.02220032, 0.02220032], [0.03603064, 0.03603064, 0.03603064, 0.02762357, 0.02762357, 0.02762357], [0.04310888, 0.04310888, 0.04310888, 0.03306543, 0.03306543, 0.03306543], [0.05020359, 0.05020359, 0.05020359, 0.03851798, 0.03851798, 0.03851798], [0.05730864, 0.05730864, 0.05730864, 0.04397723, 0.04397723, 0.04397723], [0.06442059, 0.06442059, 0.06442059, 0.04944096, 0.04944096, 0.04944096], ] ) tdm_ref = np.array( [ [0.00334373, 0.00137025, -0.00000000], [0.00137025, 0.00334373, -0.00000000], [-0.00000000, -0.00000000, 0.00237467], [0.00334373, 0.00137025, -0.00000000], [0.00137025, 0.00334373, -0.00000000], [-0.00000000, -0.00000000, 0.00237467], [0.00334373, -0.00137025, -0.00000000], [-0.00137025, 0.00334373, -0.00000000], [-0.00000000, -0.00000000, 0.00237467], [0.00334373, -0.00137025, -0.00000000], [-0.00137025, 0.00334373, -0.00000000], [-0.00000000, -0.00000000, 0.00237467], [0.00093643, 0.00007622, -0.00000000], [0.00007622, 0.00093643, -0.00000000], [-0.00000000, -0.00000000, 0.00075837], [0.00093643, -0.00007622, -0.00000000], [-0.00007622, 0.00093643, -0.00000000], [-0.00000000, -0.00000000, 0.00075837], [0.01070050, 0.00604871, -0.00000000], [0.00604871, 0.01070050, -0.00000000], [-0.00000000, -0.00000000, 0.00584587], [0.01070050, 0.00604871, -0.00000000], [0.00604871, 0.01070050, -0.00000000], [-0.00000000, -0.00000000, 0.00584587], [0.01070050, -0.00604871, -0.00000000], [-0.00604871, 0.01070050, -0.00000000], [-0.00000000, -0.00000000, 0.00584587], [0.01070050, -0.00604871, -0.00000000], [-0.00604871, 0.01070050, -0.00000000], [-0.00000000, -0.00000000, 0.00584587], [0.00530410, 0.00071531, -0.00000000], [0.00071531, 0.00530410, -0.00000000], [-0.00000000, -0.00000000, 0.00378992], [0.00530411, -0.00071531, -0.00000000], [-0.00071531, 0.00530411, -0.00000000], [-0.00000000, -0.00000000, 0.00378992], ] ) def test_ThermalDisplacements(ph_nacl): """Test for ThermalDisplacements.""" ph_nacl.init_mesh( [5, 5, 5], with_eigenvectors=True, is_mesh_symmetry=False, use_iter_mesh=True ) # t_min, t_max, t_step ph_nacl.run_thermal_displacements(t_min=0, t_max=901, t_step=100, freq_min=1e-2) # for td_t in td.thermal_displacements: # print(", ".join(["%10.8f" % x for x in td_t])) td = ph_nacl.thermal_displacements np.testing.assert_allclose(td_ref, td.thermal_displacements, atol=1e-5) # temperatures temperatures = [0, 100, 200, 300, 400, 500, 600, 700, 800, 900] ph_nacl.run_thermal_displacements(temperatures=temperatures, freq_min=1e-2) td = ph_nacl.thermal_displacements np.testing.assert_allclose(td_ref, td.thermal_displacements, atol=1e-5) # direction ph_nacl.run_thermal_displacements( temperatures=temperatures, direction=[1, 0, 0], freq_min=1e-2 ) td = ph_nacl.thermal_displacements np.testing.assert_allclose(td_ref[:, [0, 3]], td.thermal_displacements, atol=1e-5) def test_ThermalDisplacementMatrices(ph_sno2): """Test for ThermalDisplacementMatrices.""" ph_sno2.init_mesh( [5, 5, 5], with_eigenvectors=True, is_mesh_symmetry=False, use_iter_mesh=True ) # t_min, t_max, t_step temperatures = [0, 500] ph_sno2.run_thermal_displacement_matrices( t_min=0, t_max=501, t_step=500, freq_min=1e-2 ) tdm = ph_sno2.thermal_displacement_matrices mat = tdm.thermal_displacement_matrices # for v in mat.reshape(-1, 3): # print("[%11.8f, %11.8f, %11.8f]," % tuple(v)) np.testing.assert_allclose(tdm_ref, mat.reshape(-1, 3), atol=1e-5) # temperatures temperatures = [0, 500] ph_sno2.run_thermal_displacement_matrices(temperatures=temperatures, freq_min=1e-2) tdm = ph_sno2.thermal_displacement_matrices mat = tdm.thermal_displacement_matrices np.testing.assert_allclose(tdm_ref, mat.reshape(-1, 3), atol=1e-5) phonopy-2.13.1/test/phonon/test_thermal_properties.py000066400000000000000000000033131420207747400231020ustar00rootroot00000000000000"""Tests for thermal property calculation.""" import numpy as np temps = [ 0.000000, 100.000000, 200.000000, 300.000000, 400.000000, 500.000000, 600.000000, 700.000000, 800.000000, 900.000000, ] fes = [ 4.856522, 3.916257, -0.275662, -6.808753, -14.961276, -24.341220, -34.707527, -45.897738, -57.795132, -70.311860, ] entropies = [ 0.000000, 26.327525, 55.256537, 74.268068, 88.155267, 99.052543, 108.007856, 115.604464, 122.198503, 128.022838, ] cvs = [ 0.000000, 36.207244, 45.673361, 47.838756, 48.634184, 49.009290, 49.214930, 49.339570, 49.420727, 49.476488, ] def test_thermal_properties(ph_nacl): """Test thermal property calculation with t_step and t_max parameters.""" ph_nacl.run_mesh([5, 5, 5]) ph_nacl.run_thermal_properties(t_step=100, t_max=900, cutoff_frequency=1e-5) _test_thermal_properties(ph_nacl) def test_thermal_properties_at_temperatues(ph_nacl): """Test thermal property calculation with temperatures parameter.""" ph_nacl.run_mesh([5, 5, 5]) temperatures = [0, 100, 200, 300, 400, 500, 600, 700, 800, 900] ph_nacl.run_thermal_properties(temperatures=temperatures, cutoff_frequency=1e-5) _test_thermal_properties(ph_nacl) def _test_thermal_properties(ph): tp = ph.thermal_properties # for vals in tp.thermal_properties: # print(", ".join(["%.6f" % v for v in vals])) for i in range(2): if i == 1: tp.run(lang="py") for vals_ref, vals in zip((temps, fes, entropies, cvs), tp.thermal_properties): np.testing.assert_allclose(vals_ref, vals, atol=1e-5) phonopy-2.13.1/test/phonopy_disp_NaCl.yaml000066400000000000000000000276531420207747400205710ustar00rootroot00000000000000phonopy: version: 2.7.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "POSCAR-unitcell" create_displacements: ".true." primitive_axes: "auto" dim: "2 2 2" physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2" space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3" primitive_matrix: - [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] - [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] - [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 2 ] primitive_cell: lattice: - [ 0.000000000000000, 2.845150738087836, 2.845150738087836 ] # a - [ 2.845150738087836, 0.000000000000000, 2.845150738087836 ] # b - [ 2.845150738087836, 2.845150738087836, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.175737613233118, 0.175737613233118, 0.175737613233118 ] # a* - [ 0.175737613233118, -0.175737613233118, 0.175737613233118 ] # b* - [ 0.175737613233118, 0.175737613233118, -0.175737613233118 ] # c* unit_cell: lattice: - [ 5.690301476175671, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.690301476175671, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.690301476175671 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 supercell: lattice: - [ 11.380602952351342, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.380602952351342, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.380602952351342 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 33 displacements: - atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] phonopy-2.13.1/test/phonopy_disp_SnO2.yaml000066400000000000000000000325171420207747400205300ustar00rootroot00000000000000phonopy: version: 2.8.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "POSCAR-unitcell" create_displacements: ".true." diag: ".false." dim: "2 2 3" physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2" space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n" supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 3 ] primitive_cell: lattice: - [ 4.772581250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.772581250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.216379390000000 ] # c points: - symbol: O # 1 coordinates: [ 0.193730700000000, 0.806269300000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.806269300000000, 0.193730700000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.306269300000000, 0.306269300000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.693730700000000, 0.693730700000000, 0.000000000000000 ] mass: 15.999400 - symbol: Sn # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.209530220150783, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.209530220150783, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.310908595891730 ] # c* unit_cell: lattice: - [ 4.772581250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.772581250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.216379390000000 ] # c points: - symbol: O # 1 coordinates: [ 0.193730700000000, 0.806269300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.806269300000000, 0.193730700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.306269300000000, 0.306269300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.693730700000000, 0.693730700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 6 supercell: lattice: - [ 9.545162500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.545162500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.649138170000001 ] # c points: - symbol: O # 1 coordinates: [ 0.096865350000000, 0.403134650000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.596865350000000, 0.403134650000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.096865350000000, 0.903134650000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.596865350000000, 0.903134650000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.096865350000000, 0.403134650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.596865350000000, 0.403134650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.096865350000000, 0.903134650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.596865350000000, 0.903134650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.096865350000000, 0.403134650000000, 0.833333333333333 ] mass: 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0.070948250000000, 0.070948250000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 12 coordinates: [ 0.429051750000000, 0.070948250000000, 0.929051750000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 13 coordinates: [ 0.320948250000000, 0.320948250000000, 0.320948250000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 14 coordinates: [ 0.179051750000000, 0.320948250000000, 0.679051750000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 15 coordinates: [ 0.570948250000000, 0.429051750000000, 0.929051750000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 16 coordinates: [ 0.179051750000000, 0.679051750000000, 0.820948250000000 ] mass: 14.006700 reduced_to: 8 - symbol: Zr # 17 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 18 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 19 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 20 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 20 - symbol: Zr # 21 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 22 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 22 - symbol: Zr # 23 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 24 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 25 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 26 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 20 - symbol: Zr # 27 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 28 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 22 supercell: lattice: - [ 6.705604510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.705604510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.705604510000000 ] # c points: - symbol: N # 1 coordinates: [ 0.320948250000000, 0.679051750000000, 0.179051750000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.429051750000000, 0.929051750000000, 0.570948250000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.570948250000000, 0.570948250000000, 0.570948250000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.929051750000000, 0.570948250000000, 0.429051750000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.820948250000000, 0.820948250000000, 0.820948250000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.679051750000000, 0.820948250000000, 0.179051750000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.070948250000000, 0.929051750000000, 0.429051750000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.679051750000000, 0.179051750000000, 0.320948250000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.820948250000000, 0.179051750000000, 0.679051750000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.929051750000000, 0.429051750000000, 0.070948250000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 11 coordinates: [ 0.070948250000000, 0.070948250000000, 0.070948250000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 12 coordinates: [ 0.429051750000000, 0.070948250000000, 0.929051750000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 13 coordinates: [ 0.320948250000000, 0.320948250000000, 0.320948250000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 14 coordinates: [ 0.179051750000000, 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0.0035127200000000 ] - [ -0.0071994400000000, -0.0039304500000000, 0.0006041600000000 ] - [ 0.0071994400000000, -0.0039304500000000, -0.0006041600000000 ] - [ -0.0035574300000000, 0.0175589200000000, -0.0098431400000000 ] - [ 0.0035574300000000, 0.0175589200000000, 0.0098431400000000 ] - [ 0.0097940400000000, 0.0174335900000000, -0.0035127200000000 ] - [ 0.0006335300000000, -0.0027555300000000, 0.0067481900000000 ] - [ -0.0006335300000000, -0.0027555300000000, -0.0067481900000000 ] - [ -0.0006961500000000, -0.0045512900000000, -0.0019421700000000 ] - [ -0.0002422200000000, 0.0020336700000000, 0.0003526700000000 ] - [ 0.0002422200000000, 0.0020336700000000, -0.0003526700000000 ] - [ 0.0019240000000000, -0.0046798300000000, -0.0007870200000000 ] - [ -0.0019240000000000, -0.0046798300000000, 0.0007870200000000 ] - [ 0.0006961500000000, -0.0045512900000000, 0.0019421700000000 ] - [ 0.0004515100000000, 0.0020845400000000, 0.0001236200000000 ] - [ 0.0000000000000000, -0.1602834100000000, 0.0000000000000000 ] - [ -0.0115291900000000, -0.0029070500000000, -0.0070388900000000 ] - [ 0.0114089600000000, 0.0344338600000000, 0.0262940700000000 ] - [ 0.0267970000000000, 0.0347389500000000, -0.0116818800000000 ] - [ -0.0071405400000000, -0.0026544700000000, 0.0115536900000000 ] - [ 0.0000000000000000, -0.0063534300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006846700000000, 0.0000000000000000 ] - [ -0.0114089600000000, 0.0344338600000000, -0.0262940700000000 ] - [ 0.0115291900000000, -0.0029070500000000, 0.0070388900000000 ] - [ 0.0071405400000000, -0.0026544700000000, -0.0115536900000000 ] - [ -0.0267970000000000, 0.0347389500000000, 0.0116818800000000 ] - [ 0.0000000000000000, -0.0062883100000000, 0.0000000000000000 ] phonopy-2.13.1/test/qha/000077500000000000000000000000001420207747400150315ustar00rootroot00000000000000phonopy-2.13.1/test/qha/test_QHA.py000066400000000000000000000116631420207747400170620ustar00rootroot00000000000000"""Tests for QHA calculations.""" import os import numpy as np from phonopy import PhonopyQHA current_dir = os.path.dirname(os.path.abspath(__file__)) ev_vs_v = np.array( [ [140.030000, -42.132246], [144.500000, -42.600974], [149.060000, -42.949142], [153.720000, -43.188162], [158.470000, -43.326751], [163.320000, -43.375124], [168.270000, -43.339884], [173.320000, -43.230619], [178.470000, -43.054343], [183.720000, -42.817825], [189.070000, -42.527932], ] ) temperatures = np.arange(0, 2101, 10) tprop_file = os.path.join(current_dir, "tprop.dat") cv, entropy, fe_phonon = np.loadtxt(tprop_file).reshape(3, 211, 11) thermal_expansion = np.array( [ 0.0, -0.6332219, 5.6139850, 9.6750859, 11.8141234, 13.0844083, 13.9458837, 14.5977009, 15.1336183, 15.6020829, 16.0296249, ] ) helmholtz_volume = np.array( [ -41.5839894, -41.6004724, -41.6770546, -41.8127769, -42.0001647, -42.2311973, -42.4992712, -42.7992502, -43.1271352, -43.4797635, -43.8545876, ] ) volume_temperature = np.array( [ 164.4548783, 164.4442152, 164.4847063, 164.6142652, 164.7929816, 164.9990617, 165.2226063, 165.4587889, 165.7050586, 165.9599810, 166.2227137, ] ) gibbs_temperature = np.array( [ -42.8932829, -42.9039937, -42.9721912, -43.1059496, -43.2954558, -43.5308843, -43.8047360, -44.1114190, -44.4466860, -44.8072307, -45.1904183, ] ) bulkmodulus_temperature = np.array( [ 87.4121501, 87.2126795, 86.5084539, 85.5863262, 84.5997708, 83.5933127, 82.5823028, 81.5733203, 80.5697051, 79.5733964, 78.5856509, ] ) cp_temperature = np.array( [ 0.0000000, 61.6615825, 128.3828570, 161.0031288, 176.4325115, 184.6087521, 189.4345190, 192.5460752, 194.6985008, 196.2812400, 197.5052927, ] ) cp_temperature_polyfit = np.array( [ 0.0000000, 61.7161021, 128.3966796, 160.9982814, 176.4240892, 184.6003622, 189.4249754, 192.5323933, 194.6826330, 196.2629828, 197.4862251, ] ) gruneisen_temperature = np.array( [ 0.0000000, -0.0886154, 0.3748304, 0.5106203, 0.5637079, 0.5910095, 0.6080069, 0.6201481, 0.6297201, 0.6378298, 0.6450508, ] ) def test_QHA_Si(): """Test of QHA calculation by Si.""" indices = list(range(11)) phonopy_qha = PhonopyQHA( volumes=ev_vs_v[indices, 0], electronic_energies=ev_vs_v[indices, 1], eos="vinet", temperatures=temperatures, free_energy=fe_phonon[:, indices], cv=cv[:, indices], entropy=entropy[:, indices], t_max=1000, verbose=True, ) t_indices = list(range(0, 101, 10)) # Bulk modulus without phonon np.testing.assert_almost_equal(phonopy_qha.bulk_modulus, 0.5559133052877888) # Thermal expansion np.testing.assert_allclose( [phonopy_qha.thermal_expansion[i] for i in t_indices], thermal_expansion * 1e-6, atol=1e-5, ) # Helmholtz free energies vs volumes np.testing.assert_allclose( phonopy_qha.helmholtz_volume[t_indices, 0], helmholtz_volume, atol=1e-5 ) # Volume vs temperature np.testing.assert_allclose( phonopy_qha.volume_temperature[t_indices], volume_temperature, atol=1e-5 ) # Volume vs temperature np.testing.assert_allclose( phonopy_qha.gibbs_temperature[t_indices], gibbs_temperature, atol=1e-5 ) # Bulk modulus vs temperature np.testing.assert_allclose( phonopy_qha.bulk_modulus_temperature[t_indices], bulkmodulus_temperature, atol=1e-5, ) # Cp vs temperature by numerical second derivative np.testing.assert_allclose( np.array(phonopy_qha.heat_capacity_P_numerical)[t_indices], cp_temperature, atol=0.01, ) # Cp vs temperature by polynomial fittings of Cv and S np.testing.assert_allclose( np.array(phonopy_qha.heat_capacity_P_polyfit)[t_indices], cp_temperature_polyfit, atol=1e-5, ) # Gruneisen parameters vs temperature np.testing.assert_allclose( np.array(phonopy_qha.gruneisen_temperature)[t_indices], gruneisen_temperature, atol=1e-5, ) def _print_values(values): print("%.7f," % values[0]) for line in np.reshape(values[1:], (-1, 5)): print("".join(["%.7f, " % v for v in line])) phonopy-2.13.1/test/qha/test_electron.py000066400000000000000000000247571420207747400202740ustar00rootroot00000000000000"""Tests of electronic free energy calculations.""" import numpy as np from phonopy.qha.electron import ElectronFreeEnergy, get_free_energy_at_T eigvals_Al = """ -3.1277 20.6836 20.6836 20.6836 22.1491 22.1491 22.1491 24.4979 27.5181 27.5181 30.3260 32.6840 -2.9388 18.0492 20.1052 20.1052 22.8186 23.0196 23.0196 26.3365 26.5334 26.5334 29.6719 33.6291 -2.3735 14.6746 19.3975 19.3975 22.6320 24.0932 24.0932 25.3438 25.3438 28.3204 29.5706 36.0714 -1.4364 11.4634 18.9510 18.9510 22.3995 22.8160 22.8160 26.8047 26.9530 26.9530 32.6888 39.6579 -0.1346 8.5159 18.8099 18.8099 21.4127 21.4127 22.3759 25.3790 29.2176 29.2176 35.6322 42.6390 1.5221 5.8657 18.9847 18.9847 20.2918 20.2918 22.6465 24.1761 31.5666 31.5666 38.3066 40.4901 3.4186 3.6381 19.4442 19.4442 19.5221 19.5221 23.1558 23.3545 32.9258 32.9258 38.9022 38.9022 -2.8758 18.9505 18.9505 19.2472 21.5769 24.2562 24.2562 24.8357 26.4379 27.7554 30.6552 32.9737 -2.4362 15.8850 18.0658 19.3526 21.9439 22.8664 24.6306 25.6366 27.1817 29.1447 30.0695 34.6029 -1.6233 12.6395 17.4906 19.0119 20.8203 23.7369 24.5307 25.0979 28.0860 28.5913 32.3824 37.6111 -0.4435 9.6144 17.2336 18.8057 19.2655 23.7046 24.2555 25.9221 27.3519 30.1704 35.4034 40.7533 1.0942 6.8692 17.2968 17.9784 18.9243 22.5071 24.4342 25.6721 28.8218 32.2635 38.2124 40.1962 2.9744 4.4380 17.0381 17.6817 19.3430 21.6029 24.5913 25.0359 31.2280 32.9637 39.1395 39.1931 2.3121 5.2101 16.4244 18.3885 20.0896 21.0092 23.9865 25.7133 31.0912 32.2886 38.2309 40.0713 0.5427 7.7489 16.1423 19.4079 20.7331 21.1501 23.6107 26.7041 28.5427 30.7951 37.4157 40.3394 -0.8771 10.5866 16.1970 20.5854 20.9133 22.5016 23.5127 26.1216 27.4579 29.1097 34.5738 39.2435 -1.9354 13.6715 16.6023 21.0073 22.3283 23.5478 24.1220 24.1358 26.1200 29.7584 31.5637 35.6661 -2.6244 16.6578 17.6073 21.1782 22.4320 23.4320 24.4533 24.5964 25.9025 28.4526 30.3428 33.3116 -2.1230 17.0498 17.0499 17.2117 20.3324 20.5199 27.1756 27.1756 28.4495 29.9827 32.3264 33.9139 -1.4364 14.0702 16.3562 17.6688 18.4931 20.7396 27.4875 27.7483 29.3160 31.3391 32.8856 35.8011 -0.3818 11.0239 15.9867 16.7172 17.6464 22.5592 26.2470 27.7819 29.9376 31.2676 35.9602 38.8919 1.0324 8.2083 15.3220 15.9396 17.6733 24.8225 25.0254 27.8554 28.8179 33.0868 38.8945 40.2488 2.7938 5.6834 14.2496 16.2151 18.0107 24.0438 26.3596 28.3519 28.7038 33.1391 39.4687 39.8233 3.4546 4.9101 13.5162 16.8135 18.6785 23.3514 26.0635 29.0454 30.4550 30.8867 37.2317 41.9795 1.5826 7.3154 13.1357 17.7333 19.6719 22.9643 25.6046 28.1638 29.5182 31.1078 37.0549 40.4665 0.0503 9.9872 13.1483 18.9708 20.9766 22.8626 25.2627 25.6330 28.4632 31.5926 35.8711 40.1853 -1.1254 12.5101 13.9308 20.5052 22.5348 22.6411 23.8516 24.7422 26.9138 32.1269 33.2147 36.8510 -0.8772 15.5164 15.5484 15.5484 16.2930 19.0542 29.5612 30.0381 30.0381 34.1852 34.5512 35.7550 0.0499 12.6854 14.4255 15.0677 16.3290 19.5669 28.9196 30.6637 32.0964 33.6578 36.8771 37.9212 1.3364 9.8550 12.8859 14.9107 16.4954 21.5901 27.7818 30.3954 32.8147 33.7966 39.8767 40.6293 2.9701 7.2633 11.6838 15.0766 16.7762 24.1581 26.7639 29.6695 32.6267 33.4293 39.9905 40.8154 4.8133 5.0847 10.8359 15.5660 17.3558 25.9996 26.7799 28.9706 30.9545 32.6742 37.6272 42.9814 2.9762 7.1822 10.3939 16.3788 18.2658 25.5158 27.6668 28.0986 29.4689 32.6027 36.6015 40.3587 1.3386 9.2581 10.7780 17.5157 19.4890 25.0503 25.7043 26.8065 29.2348 33.3919 35.8723 38.9980 0.8471 12.4050 14.2859 14.4763 14.4764 18.0073 31.0512 32.4353 32.4353 37.0880 38.7236 38.7236 2.0018 10.7106 11.7903 14.2095 15.3867 18.7232 30.6140 32.7541 34.0716 36.9988 40.9089 41.0450 3.4977 9.0487 9.5311 14.2659 15.7864 20.9765 29.6757 32.0834 33.8425 36.6240 40.9498 41.6014 5.2805 6.7761 8.5219 14.6456 16.3071 23.7886 28.8830 31.0008 31.3121 35.7834 39.4960 43.4559 4.7094 6.9396 8.4165 15.3505 17.1299 26.7616 28.3497 28.3536 29.6164 34.2307 38.9455 40.2089 3.0171 8.9287 13.5473 13.8336 13.8337 17.3391 32.6592 34.2449 34.2449 39.7783 41.5730 41.5730 4.3406 7.5139 11.3135 13.7809 14.9121 18.2871 32.4082 34.1511 34.3731 39.8351 41.2857 41.8528 5.5518 6.8934 8.9633 14.0512 15.5459 20.7675 31.4820 32.2752 32.8940 38.0395 42.0569 43.0097 5.0903 6.4198 13.2988 13.6195 13.6195 17.1106 33.5260 35.0595 35.0595 40.6400 41.4881 41.4881 -1.8729 14.5983 15.7752 20.0507 20.6408 21.9012 25.8147 25.8394 27.2214 31.3730 31.4693 34.5407 -0.9391 11.8364 14.8883 18.8718 20.2343 23.2004 24.4738 26.1256 28.6676 30.8113 34.3788 37.5689 0.3582 8.9565 14.6749 17.3823 20.2102 22.9433 25.3549 26.4385 29.0862 31.2195 37.2961 40.1885 2.0082 6.3313 14.8252 16.2177 20.4216 21.8312 26.2124 27.7848 28.7446 32.4783 38.1010 40.4889 3.8848 4.1277 15.1821 15.5231 20.7975 21.1450 26.4911 27.5154 30.4774 31.7924 38.7916 39.5810 -0.6292 12.9792 14.2427 16.5505 18.5385 20.6536 26.9617 29.1511 30.3991 32.8989 34.2067 37.3428 0.5420 10.4434 13.5244 14.9335 18.9938 22.1878 25.6915 29.5785 31.7926 32.4728 36.8529 40.5648 2.0672 7.7813 13.3491 13.8065 19.2194 24.1499 24.9634 29.6058 31.2837 33.0395 38.6684 40.8047 3.9268 5.3861 12.5780 13.9932 19.6732 23.4970 27.2392 29.1851 31.0195 31.7357 39.1919 40.2956 3.2758 6.1349 11.9830 14.7085 20.4249 22.8833 27.7011 28.6745 30.8156 31.5522 37.2563 41.9681 1.5213 8.5869 11.7767 15.7741 21.4613 22.5212 25.3846 28.2720 30.7702 32.4722 36.7284 39.6965 0.1119 10.8840 12.3677 17.1689 21.9260 22.6607 23.6917 27.5822 29.4141 33.2039 34.7654 40.4939 1.0919 11.8165 12.5383 13.2743 17.4048 19.6643 28.4790 32.1041 33.0081 35.2884 37.2198 41.3866 2.4868 9.4996 11.1896 12.7092 18.1054 21.4132 27.3901 32.0921 33.5785 35.2106 39.6399 40.6491 4.2143 7.0694 10.1259 12.9167 18.5671 24.0127 26.4590 30.7158 32.5356 35.0403 40.0058 41.4346 4.8799 6.2477 9.4489 13.5225 19.2527 25.5229 26.9553 28.3747 31.3499 34.7116 38.3165 41.9474 3.0354 8.0981 9.5993 14.4813 20.2300 24.7073 25.8500 29.7277 30.0591 33.8250 37.5670 39.0913 3.2574 9.1550 11.1192 12.5153 16.7204 19.0343 30.3287 33.6445 34.2078 38.5007 40.9696 41.0959 4.8135 7.9633 9.0879 12.2290 17.6533 21.0074 29.4325 31.5949 34.2321 38.4291 41.5998 42.0746 6.2450 6.7644 7.7368 12.6826 18.3452 23.8436 28.3090 29.1089 33.0561 36.9471 40.9009 41.9419 5.3209 6.6614 10.8866 12.2842 16.4922 18.8192 32.2083 32.4183 35.1006 40.3870 41.4306 41.6230 1.8240 9.7233 11.1917 13.4056 20.8674 22.5153 24.4975 31.1765 32.0183 34.4649 36.8893 39.5759 3.4518 7.6483 10.8039 12.2290 21.6687 23.1221 24.8497 30.3322 32.2200 34.5737 38.4224 40.8270 5.2762 5.5505 11.0226 11.6097 22.0715 22.5661 27.0183 28.1663 32.4880 34.4399 40.0294 40.8607 3.9768 9.0269 9.7357 10.7187 20.1990 22.0127 26.3436 31.0282 34.0386 37.6527 40.1521 40.4888 5.7516 7.1691 8.9266 10.4890 21.2577 24.1281 25.4547 28.2380 34.3710 38.0208 41.3410 42.0288 5.1648 7.4030 8.8536 11.1407 22.0811 24.0947 25.3453 27.7602 33.6054 37.1388 40.1252 40.8104 6.0139 7.3687 8.7944 10.3799 19.9725 21.8262 28.1228 29.1805 35.1953 40.0277 42.0199 42.2035 7.1712 7.1712 8.1868 9.1337 23.8810 23.8810 24.4184 26.4784 35.2568 40.0588 42.6207 42.6207""" def test_Al(): """Test of ElectronFreeEnergy by Aluminium. VASP 5.4.4 was run with following setting parameters. POSCAR ------ Fm-3m (225) / -F 4 2 3 (523) / m-3m 1.0 0.0000000000000000 2.0196332190180484 2.0196332190180484 2.0196332190180484 0.0000000000000000 2.0196332190180484 2.0196332190180484 2.0196332190180484 0.0000000000000000 Al 1 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 INCAR ----- PREC = Accurate IBRION = -1 NSW = 1 ISIF = 2 NELMIN = 5 ENCUT = 300 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = -1 SIGMA = 0.08617338256808316 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. KPOINTS ------- Automatic mesh 0 Gamma 12 12 12 0 0 0 POTCAR ------ PAW_PBE Al 04Jan2001 """ weights = np.array( [ 1, 8, 8, 8, 8, 8, 4, 6, 24, 24, 24, 24, 24, 24, 24, 24, 24, 12, 6, 24, 24, 24, 24, 24, 24, 24, 12, 6, 24, 24, 24, 24, 24, 12, 6, 24, 24, 24, 12, 6, 24, 12, 3, 24, 48, 48, 48, 24, 24, 48, 48, 48, 48, 48, 24, 24, 48, 48, 48, 24, 24, 48, 24, 12, 24, 48, 24, 24, 48, 24, 12, 6, ], dtype="int_", ) eigvals = np.reshape([float(x) for x in eigvals_Al.split()], (1, len(weights), -1)) n_electrons = 3.0 efe = ElectronFreeEnergy(eigvals, weights, n_electrons) efe.run(1000) _efermi = efe.mu # E-fermi : 7.9104 _entropy = efe.entropy # EENTRO = -0.00959209 _energy = efe.energy # EBANDS = 10.76680671 assert np.abs(_efermi - 7.9104) < 1e-4 assert np.abs(_entropy - 0.00959209) < 1e-6 assert np.abs(_energy - 10.76680671) < 1e-6 (temperaturs, free_energy) = get_free_energy_at_T( 0, 1000, 10, eigvals, weights, n_electrons ) phonopy-2.13.1/test/qha/tprop.dat000066400000000000000000002437241420207747400167030ustar00rootroot000000000000000.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1369888 0.1085605 0.0989650 0.0940233 0.0917216 0.0906832 0.0914602 0.0932956 0.0965034 0.1007955 0.1065244 2.8620267 1.8511584 1.4201968 1.1984080 1.0769572 1.0047674 0.9703591 0.9573664 0.9644691 0.9858687 1.0217908 10.5480629 7.9428998 6.4737039 5.5737529 5.0107673 4.6414805 4.4257975 4.3054666 4.2716425 4.3014289 4.3886945 20.0704803 16.6747823 14.4836975 13.0110605 12.0266974 11.3541634 10.9480725 10.7206885 10.6617792 10.7344710 10.9256412 29.0770084 25.6134615 23.2216427 21.5404625 20.3903760 19.6069207 19.1574538 18.9480734 18.9750947 19.1984579 19.6026545 36.9314051 33.7783544 31.5363681 29.9453462 28.8774681 28.1956454 27.8840081 27.8561247 28.1174163 28.6308638 29.3805624 43.7671880 41.0951661 39.2005366 37.8954453 37.0929097 36.6837002 36.6655764 36.9631437 37.5886074 38.5080230 39.7033623 49.9217090 47.8040374 46.3649328 45.4662724 45.0501301 45.0297902 45.4110701 46.1276137 47.1941189 48.5769656 50.2534271 55.7087159 54.1722887 53.2430455 52.8160541 52.8524357 53.2813169 54.1112470 55.2813621 56.8050840 58.6466217 60.7772359 61.3487419 60.3922660 59.9887840 60.0547012 60.5625749 61.4515651 62.7291338 64.3370030 66.2851303 68.5344809 71.0506181 66.9649054 66.5656526 66.6740080 67.2195475 68.1810203 69.5034618 71.1911674 73.1868299 75.4962889 78.0775052 80.8917454 72.6031702 72.7215909 73.3056943 74.2929167 75.6649528 77.3701856 79.4090772 81.7248048 84.3194684 87.1490312 90.1722673 78.2580938 78.8427554 79.8519697 81.2278295 82.9532206 84.9786028 87.3008556 89.8638656 92.6668783 95.6651218 98.8166062 83.8955627 84.8882288 86.2642820 87.9687246 89.9848745 92.2648194 94.8025775 97.5432975 100.4843815 103.5815118 106.7933459 89.4696338 90.8098009 92.4923524 94.4643882 96.7094903 99.1813837 101.8721012 104.7286694 107.7475677 110.8858910 114.1039698 94.9334671 96.5619169 98.4925520 100.6743072 103.0911641 105.6986969 108.4877945 111.4078943 114.4552902 117.5891747 120.7722174 100.2455104 102.1067656 104.2315329 106.5706063 109.1086186 111.8032538 114.6449698 117.5860051 120.6230028 123.7176849 126.8354331 105.3723358 107.4161278 109.6869035 112.1374597 114.7533435 117.4945725 120.3517287 123.2800900 126.2770014 129.3069382 132.3381477 110.2893510 112.4713057 114.8463038 117.3693119 120.0270101 122.7819040 125.6251003 128.5150196 131.4499134 134.3970786 137.3276277 114.9802985 117.2620620 119.7057772 122.2687198 124.9388585 127.6812636 130.4878330 133.3201264 136.1773955 139.0297157 141.8509641 119.4361630 121.7851608 124.2679680 126.8442611 129.5033872 132.2129883 134.9659122 137.7267744 140.4958419 143.2458536 145.9532891 123.6538729 126.0428536 128.5404281 131.1087122 133.7384642 136.3998474 139.0867364 141.7666651 144.4408783 147.0846193 149.6767762 127.6350174 130.0414907 132.5341569 135.0775621 137.6638617 140.2656475 142.8778384 145.4707155 148.0464311 150.5825511 153.0601652 131.3846897 133.7903317 136.2624111 138.7678546 141.3001665 143.8342453 146.3660297 148.8683589 151.3442048 153.7732654 156.1386247 134.9105028 137.3005760 139.7397730 142.1973212 144.6680016 147.1288789 149.5768605 151.9871478 154.3634371 156.6873684 158.9438214 138.2217853 140.5845986 142.9814457 145.3837529 147.7874901 150.1717393 152.5343083 154.8525665 157.1308378 159.3525225 161.5041090 141.3289431 143.6553659 146.0027359 148.3445618 150.6779065 152.9837171 155.2606258 157.4879820 159.6706444 161.7936017 163.8447798 144.2429671 146.5260023 148.8186872 151.0964886 153.3574638 155.5842750 157.7762988 159.9146870 162.0047461 164.0328952 165.9883406 146.9750619 149.2094760 151.4438295 153.6554203 155.8432010 157.9914051 160.1000742 162.1519965 164.1528470 166.0903300 167.9547916 149.5363733 151.7183806 153.8920179 156.0362864 158.1509400 160.2216455 162.2490339 164.2173765 166.1326452 167.9836979 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0.75147761 0.74872454 0.25226482 0.25217720 0.25195420 0.74963078 0.75101904 0.24934760 0.74867890 0.24854902 0.75104242 0.75096297 0.75114622 0.74842769 0.75090888 0.99965513 0.25023103 0.24922027 0.49692002 0.24742899 0.25230217 0.99851131 0.74749146 0.24633285 0.49950402 0.75179543 0.25130730 0.00056740 0.24849660 0.75100173 0.49994456 0.25152809 0.74859042 0.99851159 0.75112823 0.75003312 0.50101605 0.75052257 0.75021322 0.25090913 0.99878171 0.25050879 0.74947847 0.99977668 0.25087723 0.24834808 0.49918888 0.25035874 0.75302399 0.50293257 0.25069400 0.24848600 0.00006394 0.74821502 0.75119573 0.99943101 0.74967292 0.24897859 0.50244889 0.74899733 0.75066144 0.50069002 0.74669941 0.25171168 0.25081595 0.99735489 0.74901951 0.25284345 0.99839274 0.24933425 0.74919063 0.00103830 0.75009778 0.75061129 0.00100945 0.25336798 0.25045747 0.50121006 0.74646640 0.25363094 0.50112005 0.25110303 0.75002014 0.50074946 0.74932714 0.75230716 0.50132222 Direct configuration= 2 0.00154670 0.99767253 0.00110591 0.50014567 0.00178372 0.00287952 0.99979450 0.49857149 0.00153673 0.50074043 0.49697171 0.99725808 0.99727230 0.00102200 0.50106808 0.50084452 0.99944493 0.49828589 0.00057176 0.49629402 0.50147995 0.49823102 0.50233776 0.49843799 0.25019408 0.24928479 0.24813939 0.74720620 0.24674364 0.24836156 0.24944643 0.75004797 0.24897665 0.75286300 0.74751226 0.25447008 0.25428806 0.25385072 0.74922661 0.75200216 0.24871110 0.74738441 0.24716636 0.75209888 0.75189009 0.75221507 0.74692209 0.75182968 0.99930624 0.25040475 0.24846575 0.49415749 0.24495247 0.25448587 0.99723093 0.74509616 0.24280390 0.49906542 0.75350958 0.25257221 0.00113578 0.24705400 0.75195225 0.49996859 0.25303116 0.74725276 0.99716980 0.75222479 0.75008315 0.50192345 0.75103627 0.75047346 0.25170888 0.99769878 0.25098207 0.74899330 0.99962721 0.25173079 0.24674984 0.49840755 0.25069436 0.75589572 0.50544998 0.25138818 0.24702077 0.00014852 0.74650576 0.75235143 0.99897642 0.74937478 0.24795301 0.50477124 0.74803508 0.75134000 0.50129100 0.74349167 0.25340306 0.25161150 0.99493224 0.74800877 0.25564395 0.99695712 0.24869148 0.74840995 0.00198243 0.75016138 0.75120676 0.00198194 0.25659412 0.25091824 0.50227970 0.74304353 0.25716016 0.50200765 0.25210657 0.75003942 0.50139515 0.74871140 0.75458909 0.50254253 Direct configuration= 3 0.00229255 0.99652442 0.00162124 0.50023385 0.00259906 0.00424171 0.99968216 0.49787377 0.00227619 0.50112033 0.49555216 0.99590178 0.99596209 0.00151585 0.50161471 0.50123533 0.99913690 0.49750294 0.00086812 0.49448535 0.50220697 0.49735544 0.50353130 0.49768001 0.25015234 0.24892014 0.24731045 0.74584193 0.24535641 0.24763910 0.24916133 0.74998042 0.24863078 0.75406732 0.74643555 0.25656145 0.25626658 0.25563710 0.74875322 0.75291772 0.24810228 0.74614825 0.24591404 0.75318077 0.75274652 0.75312988 0.74555026 0.75277350 0.99894845 0.25046608 0.24775627 0.49199178 0.24264924 0.25643896 0.99635467 0.74292588 0.23953606 0.49873421 0.75506622 0.25375535 0.00169992 0.24572713 0.75280667 0.50014986 0.25448890 0.74605766 0.99611694 0.75326287 0.75016551 0.50263313 0.75153234 0.75082472 0.25229745 0.99687115 0.25138666 0.74858098 0.99961029 0.25253635 0.24525549 0.49767847 0.25098583 0.75847865 0.50719096 0.25208457 0.24564936 0.00027170 0.74494006 0.75342994 0.99874290 0.74913425 0.24691999 0.50684597 0.74715076 0.75205235 0.50172350 0.74046327 0.25505852 0.25236985 0.99293413 0.74694305 0.25836045 0.99584090 0.24809652 0.74768273 0.00274544 0.75015557 0.75177260 0.00287986 0.25954519 0.25138759 0.50308902 0.73983345 0.26048948 0.50245368 0.25292187 0.75005800 0.50184906 0.74820500 0.75682269 0.50356756 Direct configuration= 4 0.00300822 0.99539345 0.00209711 0.50033942 0.00332932 0.00551969 0.99956049 0.49719067 0.00298322 0.50150967 0.49423884 0.99455946 0.99471164 0.00199154 0.50217496 0.50158978 0.99879579 0.49680419 0.00117849 0.49272198 0.50291852 0.49648857 0.50475417 0.49694588 0.24995324 0.24855167 0.24659116 0.74452486 0.24422585 0.24702283 0.24886973 0.74981366 0.24846417 0.75502081 0.74556011 0.25849393 0.25805597 0.25727196 0.74818273 0.75373944 0.24753186 0.74499935 0.24484092 0.75429391 0.75349958 0.75382391 0.74437052 0.75374668 0.99858124 0.25036655 0.24710535 0.49063084 0.24058738 0.25805879 0.99602984 0.74108077 0.23663878 0.49854878 0.75639704 0.25481969 0.00224983 0.24456802 0.75352635 0.50055129 0.25588095 0.74506771 0.99546299 0.75421979 0.75029212 0.50308669 0.75200221 0.75129854 0.25258943 0.99638553 0.25169425 0.74827553 0.99975056 0.25327053 0.24391474 0.49701871 0.25121536 0.76065486 0.50789593 0.25278588 0.24441629 0.00045469 0.74357544 0.75439493 0.99881105 0.74897616 0.24587982 0.50856896 0.74637664 0.75281307 0.50193368 0.73769230 0.25666478 0.25307589 0.99151340 0.74580927 0.26095042 0.99514155 0.24757665 0.74703160 0.00325779 0.75004931 0.75229413 0.00366874 0.26210203 0.25187091 0.50355081 0.73693148 0.26352004 0.50231027 0.25347654 0.75007792 0.50204908 0.74785449 0.75898469 0.50433130 Direct configuration= 5 0.00368759 0.99428391 0.00252784 0.50046647 0.00395620 0.00669766 0.99942857 0.49652047 0.00365109 0.50190861 0.49305654 0.99323311 0.99353448 0.00244678 0.50275078 0.50189794 0.99841667 0.49620954 0.00150797 0.49100909 0.50360917 0.49563104 0.50601419 0.49623820 0.24957244 0.24818256 0.24600347 0.74327569 0.24340492 0.24653537 0.24857525 0.74953161 0.24850776 0.75568014 0.74492509 0.26022546 0.25961130 0.25872286 0.74750132 0.75444731 0.24701344 0.74395944 0.24398413 0.75543664 0.75412107 0.75424814 0.74342890 0.75475026 0.99821272 0.25006665 0.24652344 0.49018418 0.23881758 0.25925952 0.99632902 0.73964013 0.23419520 0.49853429 0.75744659 0.25573641 0.00277432 0.24362020 0.75408125 0.50121112 0.25719319 0.74433129 0.99526869 0.75507872 0.75047297 0.50325589 0.75243819 0.75191460 0.25252167 0.99628685 0.25188148 0.74810939 0.00003752 0.25390989 0.24277251 0.49643844 0.25136971 0.76233725 0.50744279 0.25349471 0.24336247 0.00072206 0.74245385 0.75521452 0.99922816 0.74892132 0.24483661 0.50985906 0.74573505 0.75363651 0.50190154 0.73524134 0.25821137 0.25371725 0.99076383 0.74460471 0.26337243 0.99490326 0.24716116 0.74647590 0.00347676 0.74981883 0.75275459 0.00432533 0.26417126 0.25237506 0.50361025 0.73441954 0.26616117 0.50150315 0.25371797 0.75010298 0.50196134 0.74769666 0.76105216 0.50480084 Direct configuration= 6 0.00432661 0.99320045 0.00291169 0.50061763 0.00446798 0.00776649 0.99928636 0.49585878 0.00427546 0.50231548 0.49202438 0.99192472 0.99244069 0.00288155 0.50334157 0.50215081 0.99799945 0.49573325 0.00186055 0.48934830 0.50427257 0.49478306 0.50731656 0.49555673 0.24901308 0.24781674 0.24556213 0.74211752 0.24293702 0.24619186 0.24828539 0.74913032 0.24877416 0.75603374 0.74453249 0.26171389 0.26090073 0.25996364 0.74671115 0.75502644 0.24656677 0.74303967 0.24337341 0.75659836 0.75458746 0.75437704 0.74275860 0.75577778 0.99786035 0.24953416 0.24601536 0.49065274 0.23738091 0.25997014 0.99723115 0.73866189 0.23227696 0.49870181 0.75817029 0.25648072 0.00326122 0.24291954 0.75445015 0.50213156 0.25841119 0.74387813 0.99553239 0.75582778 0.75071338 0.50314050 0.75283279 0.75267459 0.25205716 0.99657603 0.25193185 0.74811437 0.00042344 0.25443015 0.24187259 0.49594584 0.25143936 0.76346404 0.50587038 0.25420993 0.24252962 0.00110435 0.74160363 0.75585897 0.99999657 0.74898672 0.24380319 0.51065863 0.74524252 0.75453246 0.50164616 0.73315965 0.25968698 0.25428324 0.99070971 0.74334112 0.26558328 0.99511344 0.24688349 0.74603351 0.00338922 0.74945116 0.75313527 0.00483635 0.26568543 0.25290356 0.50324694 0.73237256 0.26832443 0.50005308 0.25360935 0.75013957 0.50158244 0.74776228 0.76299554 0.50498198 Direct configuration= 7 0.00492301 0.99214804 0.00325034 0.50079431 0.00485849 0.00872247 0.99913441 0.49519899 0.00485421 0.50272668 0.49115666 0.99063769 0.99143777 0.00329759 0.50394437 0.50234083 0.99754857 0.49538373 0.00223885 0.48773883 0.50490117 0.49394570 0.50866265 0.49489945 0.24830525 0.24745996 0.24527763 0.74107675 0.24285454 0.24599912 0.24801215 0.74861641 0.24925602 0.75609754 0.74434835 0.26291351 0.26190615 0.26097271 0.74583071 0.75546455 0.24621871 0.74224352 0.24303216 0.75775782 0.75487975 0.75420804 0.74238184 0.75681441 0.99754744 0.24874701 0.24558414 0.49193549 0.23630503 0.26013872 0.99863145 0.73817310 0.23093877 0.49904492 0.75853698 0.25703468 0.00370025 0.24249266 0.75461884 0.50327884 0.25952301 0.74371953 0.99619448 0.75645997 0.75101549 0.50275981 0.75317956 0.75356481 0.25118430 0.99721390 0.25183489 0.74832003 0.00084079 0.25480592 0.24125519 0.49554623 0.25141965 0.76400562 0.50335843 0.25492597 0.24196039 0.00163431 0.74104065 0.75630332 0.00108013 0.74918678 0.24279720 0.51094128 0.74490438 0.75550785 0.50121745 0.73148277 0.26108112 0.25476377 0.99131191 0.74204200 0.26754023 0.99571690 0.24677916 0.74572024 0.00301313 0.74894375 0.75341473 0.00520287 0.26660420 0.25345742 0.50246695 0.73085532 0.26992678 0.49806308 0.25313159 0.75019544 0.50093611 0.74807183 0.76478331 0.50491458 Direct configuration= 8 0.00547536 0.99113316 0.00354794 0.50099663 0.00512659 0.00956652 0.99897388 0.49453354 0.00538732 0.50313643 0.49046365 0.98937727 0.99053150 0.00369775 0.50455361 0.50246147 0.99707321 0.49516369 0.00264353 0.48617884 0.50548584 0.49312132 0.51004909 0.49426326 0.24749899 0.24711883 0.24515499 0.74018700 0.24317394 0.24595524 0.24777246 0.74800666 0.24992558 0.75591038 0.74431555 0.26377554 0.26262155 0.26172827 0.74489200 0.75575269 0.24600426 0.74156908 0.24297774 0.75888474 0.75498347 0.75376109 0.74231019 0.75783592 0.99730069 0.24769374 0.24522987 0.49384196 0.23560528 0.25973391 0.00035206 0.73817433 0.23022216 0.49954242 0.75852718 0.25738866 0.00408212 0.24235816 0.75458014 0.50458122 0.26051670 0.74384549 0.99714673 0.75697264 0.75137963 0.50215104 0.75347195 0.75455521 0.24991890 0.99812117 0.25158846 0.74875161 0.00120605 0.25501313 0.24095582 0.49524604 0.25131026 0.76395788 0.50020698 0.25563209 0.24169861 0.00234557 0.74076621 0.75652475 0.00240253 0.74953205 0.24184249 0.51071239 0.74471881 0.75656265 0.50069526 0.73023769 0.26238343 0.25515162 0.99247268 0.74074419 0.26920036 0.99661840 0.24688507 0.74555094 0.00239262 0.74830523 0.75356759 0.00543608 0.26691351 0.25403473 0.50130502 0.72992356 0.27089188 0.49571517 0.25228225 0.75027944 0.50007580 0.74863673 0.76637954 0.50466865 Direct configuration= 9 0.00598283 0.99016384 0.00381076 0.50122383 0.00527565 0.01030267 0.99880679 0.49385486 0.00587602 0.50353680 0.48995283 0.98815144 0.98972622 0.00408560 0.50516091 0.50250810 0.99658702 0.49507059 0.00307298 0.48466779 0.50601603 0.49231448 0.51146726 0.49364500 0.24665367 0.24680205 0.24519360 0.73949328 0.24388748 0.24604546 0.24758766 0.74732659 0.25073621 0.75552415 0.74437111 0.26424974 0.26305092 0.26220822 0.74393638 0.75588577 0.24596615 0.74101409 0.24322060 0.75994404 0.75488957 0.75307350 0.74254705 0.75881131 0.99714737 0.24637713 0.24495165 0.49611121 0.23528687 0.25874129 0.00216618 0.73864330 0.23015632 0.50015924 0.75812731 0.25753742 0.00439872 0.24252890 0.75433152 0.50593576 0.26138095 0.74422799 0.99824982 0.75736860 0.75180467 0.50136265 0.75370286 0.75560043 0.24829882 0.99918849 0.25119573 0.74943028 0.00143012 0.25502372 0.24100884 0.49505589 0.25111281 0.76333342 0.49680151 0.25631205 0.24179166 0.00326858 0.74077439 0.75650022 0.00385408 0.75003256 0.24096953 0.51000082 0.74467698 0.75769375 0.50017687 0.72944460 0.26357933 0.25544018 0.99405288 0.73950002 0.27051523 0.99769420 0.24723955 0.74553963 0.00159439 0.74755163 0.75356439 0.00555591 0.26661554 0.25463080 0.49981961 0.72962893 0.27114500 0.49326046 0.25107069 0.75040152 0.49908066 0.74945997 0.76774532 0.50433545 Direct configuration= 10 0.00644468 0.98924906 0.00404592 0.50147449 0.00531206 0.01093732 0.99863625 0.49315636 0.00632245 0.50391784 0.48962924 0.98697028 0.98902524 0.00446397 0.50575608 0.50247833 0.99610662 0.49509690 0.00352334 0.48320759 0.50648034 0.49153207 0.51290323 0.49304240 0.24583165 0.24652044 0.24538583 0.73905153 0.24495568 0.24624191 0.24748129 0.74660699 0.25162413 0.75499574 0.74446163 0.26429246 0.26320537 0.26238853 0.74300995 0.75586347 0.24615010 0.74057930 0.24376149 0.76089730 0.75459470 0.75219509 0.74308953 0.75970267 0.99710687 0.24481896 0.24474570 0.49843975 0.23533689 0.25717584 0.00382858 0.73953388 0.23075011 0.50084639 0.75733770 0.25748799 0.00464143 0.24300447 0.75387623 0.50721351 0.26210750 0.74481692 0.99935458 0.75765507 0.75229030 0.50045305 0.75386549 0.75663917 0.24638822 0.00028077 0.25066957 0.75036632 0.00143510 0.25481115 0.24143816 0.49499055 0.25083194 0.76216772 0.49357624 0.25694763 0.24228304 0.00442016 0.74104693 0.75621120 0.00530320 0.75069770 0.24021263 0.50886685 0.74476319 0.75888919 0.49977016 0.72911245 0.26465285 0.25562472 0.99588294 0.73837310 0.27143999 0.99879971 0.24787323 0.74569756 0.00070091 0.74670713 0.75337286 0.00558542 0.26573842 0.25523653 0.49809717 0.73000734 0.27062340 0.49099600 0.24952214 0.75057184 0.49805695 0.75053152 0.76883978 0.50401370 Direct configuration= 11 0.00686018 0.98839831 0.00426121 0.50174687 0.00524531 0.01147859 0.99846663 0.49243305 0.00672874 0.50426761 0.48949576 0.98584592 0.98843023 0.00483472 0.50632790 0.50237250 0.99565066 0.49523107 0.00398878 0.48180330 0.50686718 0.49078268 0.51433955 0.49245424 0.24509121 0.24628681 0.24571536 0.73892484 0.24630451 0.24650486 0.24747407 0.74588127 0.25251239 0.75438275 0.74455369 0.26387365 0.26309946 0.26224469 0.74215901 0.75569102 0.24659958 0.74027114 0.24458669 0.76170823 0.75410213 0.75118410 0.74393173 0.76046634 0.99718248 0.24306313 0.24460616 0.50051946 0.23573096 0.25507800 0.00510887 0.74078419 0.23199377 0.50154245 0.75616785 0.25725805 0.00479938 0.24377468 0.75322121 0.50827502 0.26269033 0.74554742 0.00032976 0.75784515 0.75283860 0.49948542 0.75395283 0.75759761 0.24426944 0.00125000 0.25002983 0.75155629 0.00116515 0.25434866 0.24225819 0.49506916 0.25047354 0.76050983 0.49096557 0.25752386 0.24321353 0.00580012 0.74155951 0.75564129 0.00660776 0.75153588 0.23960906 0.50739288 0.74495835 0.76012855 0.49957701 0.72924406 0.26558205 0.25570304 0.99778280 0.73743645 0.27193655 0.99978674 0.24880752 0.74603349 0.99980039 0.74579883 0.75295944 0.00554591 0.26432420 0.25584032 0.49624489 0.73108067 0.26927394 0.48922775 0.24767677 0.75080060 0.49713390 0.75182879 0.76961954 0.50379283 phonopy-2.13.1/test/spectrum/test_dynamic_structure_factor.py000066400000000000000000000163141420207747400246420ustar00rootroot00000000000000"""Tests for dynamic structure factor.""" import numpy as np from phonopy.spectrum.dynamic_structure_factor import atomic_form_factor_WK1995 # D. Waasmaier and A. Kirfel, Acta Cryst. A51, 416 (1995) # f(Q) = \sum_i a_i \exp((-b_i Q^2) + c # Q is in angstron^-1 # a1, b1, a2, b2, a3, b3, a4, b4, a5, b5, c f_params = { "Na": [ 3.148690, 2.594987, 4.073989, 6.046925, 0.767888, 0.070139, 0.995612, 14.1226457, 0.968249, 0.217037, 0.045300, ], # 1+ "Cl": [ 1.061802, 0.144727, 7.139886, 1.171795, 6.524271, 19.467656, 2.355626, 60.320301, 35.829404, 0.000436, -34.916604, ], # 1- "Si": [ 5.275329, 2.631338, 3.191038, 33.730728, 1.511514, 0.081119, 1.356849, 86.288640, 2.519114, 1.170087, 0.145073, ], # neutral "Pb": [ 32.505656, 1.047035, 20.014240, 6.670321, 14.645661, 0.105279, 5.029499, 16.525040, 1.760138, 0.105279, 4.044678, ], # 4+ "Pb0": [ 16.419567, 0.105499, 32.738592, 1.055049, 6.530247, 25.025890, 2.342742, 80.906596, 19.916475, 6.664449, 4.049824, ], "Te": [ 6.660302, 33.031656, 6.940756, 0.025750, 19.847015, 5.065547, 1.557175, 84.101613, 17.802427, 0.487660, -0.806668, ], } # neutral data_AFF = """24.667711 107.241033 56.790650 1.503984 6.511022 4.367984 11.096544 20.711955 14.740982 1.433353 6.396630 4.378300 0.278391 13.365829 6.897108 1.011313 6.702354 4.409389 1.236102 6.291708 4.204622 0.003613 7.620877 4.443622 4.883593 0.023340 3.061993 0.132558 7.394646 4.458698 0.617678 3.079363 2.596512 0.277884 7.115873 4.423664 2.402336 0.834150 0.477915 6.703289 2.558175 4.282036 3.403626 0.000000 0.000000 6.746252 2.960792 3.903300 0.843466 3.844651 4.055997 1.451136 4.058122 2.996062 7.076301 1.312907 0.041285 2.115464 5.993513 1.423553""" data_b = """419.130446 1822.138324 963.242515 13.761210 59.574804 39.950123 197.165487 368.013923 260.035228 13.428822 59.928869 40.951942 5.179328 248.664406 126.202841 9.703159 64.306530 42.148073 23.998851 122.153147 79.243864 0.035467 74.818658 43.331628 97.966965 0.468213 58.692973 1.328661 74.118529 44.206394 12.580089 62.716603 49.697403 2.831812 72.515311 44.331894 48.416674 16.811463 4.914526 68.931708 47.766185 42.920032 65.462476 0.000000 0.000000 68.889885 52.478615 38.287576 14.660547 66.825066 39.113987 13.994019 66.322994 27.156663 105.091902 19.498305 0.282731 14.487294 89.011152 9.748889""" def _get_func_AFF(f_params): """Return atomic_form_factor function.""" def func(symbol, Q): return atomic_form_factor_WK1995(Q, f_params[symbol]) return func def test_IXS_G_to_L(ph_nacl): """Test of dynamic structure factor calculation.""" _test_IXS_G_to_L(ph_nacl) def _test_IXS_G_to_L(phonon, verbose=False): mesh = [5, 5, 5] phonon.run_mesh(mesh, is_mesh_symmetry=False, with_eigenvectors=True) directions = np.array( [ [0.5, 0.5, 0.5], ] ) n_points = 11 # Gamma point is excluded, so will be len(S) = 10. G_points_cubic = ([7, 1, 1],) # Atomic form factor _run( phonon, G_points_cubic, directions, func_AFF=_get_func_AFF(f_params), n_points=n_points, ) Q, S = phonon.get_dynamic_structure_factor() data_cmp = np.reshape([float(x) for x in data_AFF.split()], (-1, 6)) if verbose: for S_at_Q in S: print(("%10.6f " * 6) % tuple(S_at_Q)) # Treatment of degeneracy for i in ([0, 1], [2], [3, 4], [5]): np.testing.assert_allclose( S[:6, i].sum(axis=1), data_cmp[:6, i].sum(axis=1), atol=1e-5 ) for i in ([0, 1], [2, 3], [4], [5]): np.testing.assert_allclose( S[6:, i].sum(axis=1), data_cmp[6:, i].sum(axis=1), atol=1e-5 ) # Scattering lengths _run( phonon, G_points_cubic, directions, scattering_lengths={"Na": 3.63, "Cl": 9.5770}, n_points=n_points, ) Q, S = phonon.get_dynamic_structure_factor() data_cmp = np.reshape([float(x) for x in data_b.split()], (-1, 6)) if verbose: for S_at_Q in S: print(("%10.6f " * 6) % tuple(S_at_Q)) # Treatment of degeneracy for i in ([0, 1], [2], [3, 4], [5]): np.testing.assert_allclose( S[:6, i].sum(axis=1), data_cmp[:6, i].sum(axis=1), atol=1e-5 ) for i in ([0, 1], [2, 3], [4], [5]): np.testing.assert_allclose( S[6:, i].sum(axis=1), data_cmp[6:, i].sum(axis=1), atol=1e-5 ) def plot_f_Q(f_params): """Plot f_Q.""" import matplotlib.pyplot as plt x = np.linspace(0.0, 6.0, 101) for elem in ("Si", "Na", "Cl", "Pb", "Pb0", "Te"): y = [atomic_form_factor_WK1995(Q, f_params[elem]) for Q in x] plt.plot(x, y, label=elem) plt.xlim(xmin=0) plt.ylim(ymin=0) plt.legend() plt.show() def show(phonon): """Show the calculation result along many directions.""" directions = np.array( [ [0.5, 0.5, 0.5], [-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5], [0.5, -0.5, -0.5], [-0.5, 0.5, -0.5], [-0.5, -0.5, 0.5], [-0.5, -0.5, -0.5], ] ) G_points_cubic = ([7, 1, 1],) _run(phonon, G_points_cubic, directions, verbose=True) def _run( phonon, G_points_cubic, directions, func_AFF=None, scattering_lengths=None, n_points=51, ): P = [[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]] G_to_L = np.array( [directions[0] * x for x in np.arange(0, n_points) / float(n_points - 1)] ) phonon.run_band_structure([G_to_L]) T = 300 for G_cubic in G_points_cubic: G_prim = np.dot(G_cubic, P) for direction in directions: direction_prim = np.dot(direction, P) G_to_L = np.array( [ direction_prim * x for x in np.arange(1, n_points) / float(n_points - 1) ] ) if func_AFF is not None: phonon.init_dynamic_structure_factor( G_to_L + G_prim, T, atomic_form_factor_func=func_AFF, freq_min=1e-3, ) elif scattering_lengths is not None: phonon.init_dynamic_structure_factor( G_to_L + G_prim, T, scattering_lengths=scattering_lengths, freq_min=1e-3, ) else: raise SyntaxError dsf = phonon.dynamic_structure_factor for i, S in enumerate(dsf): pass phonopy-2.13.1/test/spectrum/test_velocity.py000066400000000000000000000014011420207747400213650ustar00rootroot00000000000000"""Tests for velocity calculation from MD data.""" import os import numpy as np from phonopy.interface.vasp import read_XDATCAR from phonopy.spectrum.velocity import Velocity data_dir = os.path.dirname(os.path.abspath(__file__)) def test_Velocity(): """Test Velocity class.""" lattice, positions = read_XDATCAR(os.path.join(data_dir, "XDATCAR")) v = Velocity(positions=positions, lattice=lattice, timestep=2) v.run() velocity = v.get_velocities() velocity_cmp = np.loadtxt(os.path.join(data_dir, "velocities.dat")) assert (np.abs(velocity.ravel() - velocity_cmp.ravel()) < 1e-1).all() def _show(velocity): print(velocity) def _write(velocity): np.savetxt(os.path.join(data_dir, "velocities.dat"), velocity.reshape((-1, 3))) phonopy-2.13.1/test/spectrum/velocities.dat000066400000000000000000000735441420207747400207770ustar00rootroot000000000000002.648358000000000061e+02 -4.003276500000074520e+02 1.879870500000000391e+02 2.620619999999518512e+01 3.022786499999999705e+02 4.910937000000000126e+02 -3.618705000000832683e+01 -2.451017999999927213e+02 2.630521499999999833e+02 1.284814499999964426e+02 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1.713131999999928325e+02 3.405253499999999462e+02 3.223300500000015063e+02 1.158958499999945815e+02 -3.106794000000246001e+02 -3.133634999999906654e+02 -1.426298999999991963e+02 -1.363094999999984402e+01 -4.879058999999882644e+02 2.083075499999975762e+02 -6.390365999999944506e+02 3.702988499999942746e+02 -4.655637000000084527e+02 -6.100462499999900956e+02 -6.366526500000044280e+02 7.892220000001725566e+01 -3.184522499999933984e+02 4.475581500000058668e+02 2.690172000000063122e+02 -7.620015000001367866e+01 phonopy-2.13.1/test/structure/000077500000000000000000000000001420207747400163205ustar00rootroot00000000000000phonopy-2.13.1/test/structure/Si-conv.yaml000066400000000000000000000022031420207747400205170ustar00rootroot00000000000000lattice: - [ 5.459999999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.459999999999999, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 5.459999999999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 phonopy-2.13.1/test/structure/SiO2-123.yaml000066400000000000000000000103721420207747400202660ustar00rootroot00000000000000lattice: - [ 4.650000000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.500000000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.750000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.166666666666667 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.166666666666667 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.833333333333333 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.833333333333333 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.300000000000000, 0.150000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.300000000000000, 0.650000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.300000000000000, 0.150000000000000, 0.333333333333333 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.300000000000000, 0.650000000000000, 0.333333333333333 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.300000000000000, 0.150000000000000, 0.666666666666667 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.300000000000000, 0.650000000000000, 0.666666666666667 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.700000000000000, 0.350000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.700000000000000, 0.850000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.700000000000000, 0.350000000000000, 0.333333333333333 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.700000000000000, 0.850000000000000, 0.333333333333333 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.700000000000000, 0.350000000000000, 0.666666666666667 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.700000000000000, 0.850000000000000, 0.666666666666667 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.200000000000000, 0.400000000000000, 0.166666666666667 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.200000000000000, 0.900000000000000, 0.166666666666667 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.200000000000000, 0.400000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.200000000000000, 0.900000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.200000000000000, 0.400000000000000, 0.833333333333333 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.200000000000000, 0.900000000000000, 0.833333333333333 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.800000000000000, 0.100000000000000, 0.166666666666667 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.800000000000000, 0.600000000000000, 0.166666666666667 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.800000000000000, 0.100000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.800000000000000, 0.600000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.800000000000000, 0.100000000000000, 0.833333333333333 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.800000000000000, 0.600000000000000, 0.833333333333333 ] mass: 15.999400 phonopy-2.13.1/test/structure/test_atoms.py000066400000000000000000000063371420207747400210650ustar00rootroot00000000000000"""Tests for PhonopyAtoms.""" from io import StringIO import numpy as np import yaml from phonopy.structure.atoms import PhonopyAtoms symbols_SiO2 = ["Si"] * 2 + ["O"] * 4 symbols_AcO2 = ["Ac"] * 2 + ["O"] * 4 _lattice = [[4.65, 0, 0], [0, 4.75, 0], [0, 0, 3.25]] _points = [ [0.0, 0.0, 0.0], [0.5, 0.5, 0.5], [0.3, 0.3, 0.0], [0.7, 0.7, 0.0], [0.2, 0.8, 0.5], [0.8, 0.2, 0.5], ] cell_SiO2 = PhonopyAtoms(cell=_lattice, scaled_positions=_points, symbols=symbols_SiO2) cell_AcO2 = PhonopyAtoms(cell=_lattice, scaled_positions=_points, symbols=symbols_AcO2) def test_SiO2(): """Test of attributes by SiO2.""" _test_cell(cell_SiO2, _lattice, _points, symbols_SiO2) def test_SiO2_copy(helper_methods): """Test of PhonopyAtoms.copy() by SiO2.""" helper_methods.compare_cells(cell_SiO2, cell_SiO2.copy()) helper_methods.compare_cells_with_order(cell_SiO2, cell_SiO2.copy()) def test_AcO2(helper_methods): """Test of attributes by AcO2.""" _test_cell(cell_AcO2, _lattice, _points, symbols_AcO2) helper_methods.compare_cells(cell_AcO2, cell_AcO2.copy()) helper_methods.compare_cells_with_order(cell_AcO2, cell_AcO2.copy()) def test_AcO2_copy(): """Test of PhonopyAtoms.copy() by AcO2.""" def _test_cell(cell: PhonopyAtoms, lattice, points, symbols): np.testing.assert_allclose(cell.cell, lattice, atol=1e-8) for s1, s2 in zip(cell.symbols, symbols): assert s1 == s2 diff = cell.scaled_positions - points diff -= np.rint(diff) dist = np.linalg.norm(np.dot(diff, cell.cell), axis=1) np.testing.assert_allclose(dist, np.zeros(len(dist)), atol=1e-8) def test_phonopy_atoms_SiO2(): """Test of PhonopyAtoms __str__ by SiO2.""" _test_phonopy_atoms(cell_SiO2) def test_phonopy_atoms_AcO2(): """Test of PhonopyAtoms __str__ by AcO2.""" _test_phonopy_atoms(cell_AcO2) def test_Cr_magnetic_moments(convcell_cr: PhonopyAtoms): """Test by Cr with [1, -1] magnetic moments.""" convcell_cr.magnetic_moments = [1, -1] _test_phonopy_atoms(convcell_cr) convcell_cr.magnetic_moments = None def test_Cr_copy_magnetic_moments(convcell_cr: PhonopyAtoms, helper_methods): """Test by Cr with [1, -1] magnetic moments.""" convcell_cr.magnetic_moments = [1, -1] helper_methods.compare_cells(convcell_cr, convcell_cr.copy()) helper_methods.compare_cells_with_order(convcell_cr, convcell_cr.copy()) convcell_cr.magnetic_moments = None def _test_phonopy_atoms(cell: PhonopyAtoms): with StringIO(str(PhonopyAtoms(atoms=cell))) as f: data = yaml.safe_load(f) np.testing.assert_allclose(cell.cell, data["lattice"], atol=1e-8) positions = [] magmoms = [] for atom, symbol in zip(data["points"], cell.symbols): positions.append(atom["coordinates"]) if "magnetic_moment" in atom: magmoms.append(atom["magnetic_moment"]) assert atom["symbol"] == symbol diff = cell.scaled_positions - positions diff -= np.rint(diff) dist = np.linalg.norm(np.dot(diff, cell.cell), axis=1) np.testing.assert_allclose(dist, np.zeros(len(dist)), atol=1e-8) if magmoms: np.testing.assert_allclose(cell.magnetic_moments, magmoms, atol=1e-8) phonopy-2.13.1/test/structure/test_brillouin_zone.py000066400000000000000000000037001420207747400227630ustar00rootroot00000000000000"""Tests for BrillouinZone class.""" import numpy as np from spglib import get_stabilized_reciprocal_mesh, relocate_BZ_grid_address from phonopy.structure.brillouin_zone import BrillouinZone def test_FCC(): """Test BrillouinZone with FCC lattice.""" direct_lat = [[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]] is_shift = [0, 0, 0] _testBrillouinZone(direct_lat, [4, 4, 4], is_shift) _testBrillouinZone(direct_lat, [5, 5, 5], is_shift) def test_Hexagonal(): """Test BrillouinZone with Hexagonal lattice.""" direct_lat = [ [3.0751691007292523, 0, 0], [-1.5375845503646262, 2.6631745621644800, 0], [0, 0, 3.5270080068586522], ] is_shift = [0, 0, 0] _testBrillouinZone(direct_lat, [4, 4, 4], is_shift) _testBrillouinZone(direct_lat, [5, 5, 5], is_shift) def _testBrillouinZone(direct_lat, mesh, is_shift): _, grid_address = get_stabilized_reciprocal_mesh( mesh, rotations=[ np.eye(3, dtype="intc"), ], is_shift=is_shift, ) rec_lat = np.linalg.inv(direct_lat) bz_grid_address, bz_map = relocate_BZ_grid_address( grid_address, mesh, rec_lat, is_shift=is_shift ) qpoints = (grid_address + np.array(is_shift) / 2.0) / mesh bz = BrillouinZone(rec_lat) bz.run(qpoints) sv_all = bz.shortest_qpoints # including BZ boundary duplicates sv = [v[0] for v in sv_all] bz_qpoints = (bz_grid_address + np.array(is_shift) / 2.0) / mesh d2_this = (np.dot(sv, rec_lat.T) ** 2).sum(axis=1) d2_spglib = (np.dot(bz_qpoints[: np.prod(mesh)], rec_lat.T) ** 2).sum(axis=1) diff = d2_this - d2_spglib diff -= np.rint(diff) # Following both of two tests are necessary. # Check equivalence of vectors by lattice translation np.testing.assert_allclose(diff, 0, atol=1e-8) # Check being in same (hopefull first) Brillouin zone by their lengths np.testing.assert_allclose(d2_this, d2_spglib, atol=1e-8) phonopy-2.13.1/test/structure/test_cells.py000066400000000000000000000231651420207747400210420ustar00rootroot00000000000000"""Tests of routines in cells.py.""" import os import numpy as np import pytest from phonopy import Phonopy from phonopy.interface.phonopy_yaml import read_cell_yaml from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import ( ShortestPairs, TrimmedCell, compute_all_sg_permutations, compute_permutation_for_rotation, get_primitive, get_supercell, sparse_to_dense_svecs, ) data_dir = os.path.dirname(os.path.abspath(__file__)) primitive_matrix_nacl = [[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]] multi_nacl_ref = [ 1, 1, 2, 1, 2, 1, 4, 1, 2, 1, 4, 1, 4, 1, 8, 1, 1, 1, 2, 1, 1, 2, 2, 2, 1, 2, 2, 2, 1, 4, 2, 4, 1, 1, 1, 2, 2, 1, 2, 2, 1, 2, 1, 4, 2, 2, 2, 4, 1, 1, 1, 2, 1, 2, 1, 4, 2, 1, 2, 2, 2, 2, 2, 4, 1, 1, 1, 2, 1, 2, 1, 4, 1, 2, 1, 4, 1, 4, 1, 8, 1, 1, 1, 2, 2, 1, 2, 2, 2, 1, 2, 2, 4, 1, 4, 2, 1, 1, 2, 1, 1, 2, 2, 2, 2, 1, 4, 1, 2, 2, 4, 2, 1, 1, 2, 1, 2, 1, 4, 1, 1, 2, 2, 2, 2, 2, 4, 2, ] svecs_nacl_ref10 = [[-0.5, 0.0, 0.0], [0.5, 0.0, 0.0]] svecs_nacl_ref30 = [ [-0.5, -0.5, 0.0], [-0.5, 0.5, 0.0], [0.5, -0.5, 0.0], [0.5, 0.5, 0.0], ] def test_compute_permutation_sno2(ph_sno2: Phonopy): """Test of compute_permutation by SnO2.""" _test_compute_permutation(ph_sno2) def test_compute_permutation_tio2(ph_tio2: Phonopy): """Test of compute_permutation by TiO2.""" _test_compute_permutation(ph_tio2) def test_compute_permutation_nacl(ph_nacl: Phonopy): """Test of compute_permutation by NaCl.""" _test_compute_permutation(ph_nacl) def _test_compute_permutation(ph: Phonopy): symmetry = ph.primitive_symmetry ppos = ph.primitive.scaled_positions plat = ph.primitive.cell.T symprec = symmetry.tolerance rots = symmetry.symmetry_operations["rotations"] trans = symmetry.symmetry_operations["translations"] perms = compute_all_sg_permutations(ppos, rots, trans, plat, symprec) for i, (r, t) in enumerate(zip(rots, trans)): ppos_rot = np.dot(ppos, r.T) + t perm = compute_permutation_for_rotation(ppos, ppos_rot, plat, symprec) np.testing.assert_array_equal(perms[i], perm) diff = ppos[perm] - ppos_rot diff -= np.rint(diff) assert ((np.dot(diff, plat) ** 2).sum(axis=1) < symprec).all() @pytest.mark.parametrize("nosnf", [True, False]) def test_get_supercell_convcell_sio2( convcell_sio2: PhonopyAtoms, nosnf, helper_methods ): """Test of get_supercell with/without SNF by SiO2.""" _test_get_supercell_convcell_sio2(convcell_sio2, helper_methods, is_old_style=nosnf) @pytest.mark.parametrize("nosnf", [True, False]) def test_get_supercell_primcell_si(primcell_si: PhonopyAtoms, nosnf, helper_methods): """Test of get_supercell with/without SNF by Si.""" _test_get_supercell_primcell_si(primcell_si, helper_methods, is_old_style=nosnf) def test_get_supercell_nacl_snf(convcell_nacl: PhonopyAtoms, helper_methods): """Test of get_supercell using SNF by NaCl.""" cell = convcell_nacl smat = [[-1, 1, 1], [1, -1, 1], [1, 1, -1]] scell = get_supercell(cell, smat, is_old_style=True) scell_snf = get_supercell(cell, smat, is_old_style=False) helper_methods.compare_cells(scell, scell_snf) def test_get_supercell_Cr(convcell_cr: PhonopyAtoms, helper_methods): """Test of get_supercell using SNF by Cr with magnetic moments.""" convcell_cr.magnetic_moments = [1, -1] smat = [[-1, 1, 1], [1, -1, 1], [1, 1, -1]] scell = get_supercell(convcell_cr, smat, is_old_style=True) np.testing.assert_allclose( scell.magnetic_moments, [1.0, 1.0, 1.0, 1.0, -1.0, -1.0, -1.0, -1.0], atol=1e-8, ) scell_snf = get_supercell(convcell_cr, smat, is_old_style=False) helper_methods.compare_cells(scell, scell_snf) convcell_cr.magnetic_moments = None def _test_get_supercell_convcell_sio2( convcell_sio2: PhonopyAtoms, helper_methods, is_old_style=True ): smat = np.diag([1, 2, 3]) fname = "SiO2-123.yaml" scell = get_supercell(convcell_sio2, smat, is_old_style=is_old_style) cell_ref = read_cell_yaml(os.path.join(data_dir, fname)) if is_old_style is True: helper_methods.compare_cells_with_order(scell, cell_ref) else: helper_methods.compare_cells(scell, cell_ref) def _test_get_supercell_primcell_si( primcell_si: PhonopyAtoms, helper_methods, is_old_style=True ): smat = [[-1, 1, 1], [1, -1, 1], [1, 1, -1]] fname = "Si-conv.yaml" scell = get_supercell(primcell_si, smat, is_old_style=is_old_style) cell_ref = read_cell_yaml(os.path.join(data_dir, fname)) if is_old_style is True: helper_methods.compare_cells_with_order(scell, cell_ref) else: helper_methods.compare_cells(scell, cell_ref) def test_get_primitive_convcell_nacl( convcell_nacl: PhonopyAtoms, primcell_nacl: PhonopyAtoms, helper_methods ): """Test get_primitive by NaCl.""" pcell = get_primitive(convcell_nacl, primitive_matrix_nacl) helper_methods.compare_cells_with_order(pcell, primcell_nacl) def test_get_primitive_convcell_Cr(convcell_cr: PhonopyAtoms, helper_methods): """Test get_primitive by NaCl.""" convcell_cr.magnetic_moments = [1, -1] smat = [[2, 0, 0], [0, 2, 0], [0, 0, 2]] scell = get_supercell(convcell_cr, smat, is_old_style=True) pmat = np.linalg.inv(smat) pcell = get_primitive(scell, pmat) helper_methods.compare_cells(convcell_cr, pcell) convcell_cr.magnetic_moments = None @pytest.mark.parametrize("store_dense_svecs", [True, False]) def test_get_primitive_convcell_nacl_svecs( convcell_nacl: PhonopyAtoms, store_dense_svecs ): """Test shortest vectors by NaCl.""" pcell = get_primitive( convcell_nacl, primitive_matrix_nacl, store_dense_svecs=store_dense_svecs ) svecs, multi = pcell.get_smallest_vectors() if store_dense_svecs: assert svecs.shape == (54, 3) assert multi.shape == (8, 2, 2) assert np.sum(multi[:, :, 0]) == 54 assert np.sum(multi[-1:, -1, :]) == 54 else: assert svecs.shape == (8, 2, 27, 3) assert multi.shape == (8, 2) def test_TrimmedCell(convcell_nacl: PhonopyAtoms, helper_methods): """Test TrimmedCell by NaCl.""" pmat = [[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]] smat2 = np.eye(3, dtype="intc") * 2 pmat2 = np.dot(np.linalg.inv(smat2), pmat) smat3 = np.eye(3, dtype="intc") * 3 pmat3 = np.dot(np.linalg.inv(smat3), pmat) cell = convcell_nacl scell2 = get_supercell(cell, smat2) scell3 = get_supercell(cell, smat3) n = len(scell3) // 2 # swap first and last half of atomic order indices = [i + n for i in range(n)] + list(range(n)) scell3_swap = PhonopyAtoms( cell=scell3.cell, scaled_positions=scell3.scaled_positions[indices], numbers=scell3.numbers[indices], ) tcell2 = TrimmedCell(pmat2, scell2) tcell3 = TrimmedCell( pmat3, scell3_swap, positions_to_reorder=tcell2.scaled_positions ) helper_methods.compare_cells_with_order(tcell2, tcell3) def test_ShortestPairs_sparse_nacl(ph_nacl: Phonopy, helper_methods): """Test ShortestPairs (parse) by NaCl.""" scell = ph_nacl.supercell pcell = ph_nacl.primitive pos = scell.scaled_positions spairs = ShortestPairs(scell.cell, pos, pos[pcell.p2s_map]) svecs = spairs.shortest_vectors multi = spairs.multiplicities np.testing.assert_array_equal(multi.ravel(), multi_nacl_ref) pos_from_svecs = svecs[:, 0, 0, :] + pos[0] np.testing.assert_allclose(svecs_nacl_ref10, svecs[1, 0, :2], atol=1e-8) np.testing.assert_allclose(svecs_nacl_ref30, svecs[3, 0, :4], atol=1e-8) helper_methods.compare_positions_with_order(pos_from_svecs, pos, scell.cell) def test_ShortestPairs_dense_nacl(ph_nacl: Phonopy, helper_methods): """Test ShortestPairs (dense) by NaCl.""" scell = ph_nacl.supercell pcell = ph_nacl.primitive pos = scell.scaled_positions spairs = ShortestPairs(scell.cell, pos, pos[pcell.p2s_map], store_dense_svecs=True) svecs = spairs.shortest_vectors multi = spairs.multiplicities assert multi[-1, -1, :].sum() == multi[:, :, 0].sum() np.testing.assert_array_equal(multi[:, :, 0].ravel(), multi_nacl_ref) np.testing.assert_allclose( svecs_nacl_ref10, svecs[multi[1, 0, 1] : multi[1, 0, :].sum()], atol=1e-8 ) np.testing.assert_allclose( svecs_nacl_ref30, svecs[multi[3, 0, 1] : multi[3, 0, :].sum()], atol=1e-8 ) pos_from_svecs = svecs[multi[:, 0, 1], :] + pos[0] helper_methods.compare_positions_with_order(pos_from_svecs, pos, scell.cell) def test_sparse_to_dense_nacl(ph_nacl: Phonopy): """Test for sparse_to_dense_svecs.""" scell = ph_nacl.supercell pcell = ph_nacl.primitive pos = scell.scaled_positions spairs = ShortestPairs(scell.cell, pos, pos[pcell.p2s_map], store_dense_svecs=False) svecs = spairs.shortest_vectors multi = spairs.multiplicities spairs = ShortestPairs(scell.cell, pos, pos[pcell.p2s_map], store_dense_svecs=True) dsvecs = spairs.shortest_vectors dmulti = spairs.multiplicities _dsvecs, _dmulti = sparse_to_dense_svecs(svecs, multi) np.testing.assert_array_equal(dmulti, _dmulti) np.testing.assert_allclose(dsvecs, _dsvecs, rtol=0, atol=1e-8) phonopy-2.13.1/test/structure/test_grid_points.py000066400000000000000000000402251420207747400222550ustar00rootroot00000000000000"""Tests for routines in grid_points.py.""" import os import numpy as np import pytest from phonopy import Phonopy from phonopy.interface.phonopy_yaml import read_cell_yaml from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.grid_points import GeneralizedRegularGridPoints, GridPoints current_dir = os.path.dirname(os.path.abspath(__file__)) ga234 = [ [0, 0, 0], [1, 0, 0], [0, 1, 0], [1, 1, 0], [0, -1, 0], [-1, -1, 0], [0, 0, 1], [1, 0, 1], [0, 1, 1], [1, 1, 1], [0, -1, 1], [1, 2, 1], [0, 0, 2], [1, 0, 2], [0, 1, 2], [1, 1, 2], [0, -1, -2], [-1, -1, -2], [0, 0, -1], [-1, 0, -1], [0, 1, -1], [-1, -2, -1], [0, -1, -1], [-1, -1, -1], ] def test_GridPoints(): """Test of GridPoints.""" gp = GridPoints([2, 3, 4], [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) assert gp.ir_grid_points.dtype == np.dtype("int_") assert gp.weights.dtype == np.dtype("int_") assert gp.grid_mapping_table.dtype == np.dtype("int_") assert gp.grid_address.dtype == np.dtype("intc") assert gp.mesh_numbers.dtype == np.dtype("intc") assert gp.reciprocal_lattice.dtype == np.dtype("double") assert gp.qpoints.dtype == np.dtype("double") np.testing.assert_array_equal(gp.grid_address, ga234) def test_GridPoints_NaCl_with_rotations(ph_nacl: Phonopy): """Test of GridPoints with rotations from NaCl.""" rec_lat = np.linalg.inv(ph_nacl.primitive.cell) rotations = ph_nacl.primitive_symmetry.pointgroup_operations gp = GridPoints([4, 4, 4], rec_lat, rotations=rotations) np.testing.assert_array_equal(gp.ir_grid_points, [0, 1, 2, 5, 6, 7, 10, 27]) np.testing.assert_array_equal(gp.weights, [1, 8, 4, 6, 24, 12, 3, 6]) np.testing.assert_array_equal( gp.grid_mapping_table, [ 0, 1, 2, 1, 1, 5, 6, 7, 2, 6, 10, 6, 1, 7, 6, 5, 1, 5, 6, 7, 5, 1, 7, 6, 6, 7, 6, 27, 7, 6, 27, 6, 2, 6, 10, 6, 6, 7, 6, 27, 10, 6, 2, 6, 6, 27, 6, 7, 1, 7, 6, 5, 7, 6, 27, 6, 6, 27, 6, 7, 5, 6, 7, 1, ], ) np.testing.assert_allclose( gp.qpoints, [ [0.0, 0.0, 0.0], [0.25, 0.0, 0.0], [0.5, 0.0, 0.0], [0.25, 0.25, 0.0], [0.5, 0.25, 0.0], [-0.25, 0.25, 0.0], [0.5, 0.5, 0.0], [-0.25, 0.5, 0.25], ], atol=1e-8, ) @pytest.mark.parametrize("fit_in_BZ", [True, False]) def test_GridPoints_NaCl_with_rotations_fit_BZ(ph_nacl: Phonopy, fit_in_BZ): """Test of GridPoints with rotations from NaCl and fit_in_BZ.""" rec_lat = np.linalg.inv(ph_nacl.primitive.cell) rotations = ph_nacl.primitive_symmetry.pointgroup_operations mesh = [5, 5, 5] gpts = GridPoints(mesh, rec_lat, rotations=rotations, fit_in_BZ=fit_in_BZ) if fit_in_BZ: np.testing.assert_allclose( gpts.qpoints, [ [0.0, 0.0, 0.0], [0.2, 0.0, 0.0], [0.4, 0.0, 0.0], [0.2, 0.2, 0.0], [0.4, 0.2, 0.0], [-0.4, 0.2, 0.0], [-0.2, 0.2, 0.0], [0.4, 0.4, 0.0], [-0.4, -0.6, 0.0], [0.6, 0.4, 0.2], ], atol=1e-8, ) else: np.testing.assert_allclose( gpts.qpoints, [ [0.0, 0.0, 0.0], [0.2, 0.0, 0.0], [0.4, 0.0, 0.0], [0.2, 0.2, 0.0], [0.4, 0.2, 0.0], [-0.4, 0.2, 0.0], [-0.2, 0.2, 0.0], [0.4, 0.4, 0.0], [-0.4, 0.4, 0.0], [-0.4, 0.4, 0.2], ], atol=1e-8, ) def test_GridPoints_SnO2_with_rotations(ph_sno2: Phonopy): """Test of GridPoints with rotations from SnO2.""" rec_lat = np.linalg.inv(ph_sno2.primitive.cell) rotations = ph_sno2.primitive_symmetry.pointgroup_operations gp = GridPoints([4, 4, 4], rec_lat, rotations=rotations) np.testing.assert_array_equal( gp.ir_grid_points, [0, 1, 2, 5, 6, 10, 16, 17, 18, 21, 22, 26, 32, 33, 34, 37, 38, 42], ) np.testing.assert_array_equal( gp.weights, [1, 4, 2, 4, 4, 1, 2, 8, 4, 8, 8, 2, 1, 4, 2, 4, 4, 1] ) np.testing.assert_array_equal( gp.grid_mapping_table, [ 0, 1, 2, 1, 1, 5, 6, 5, 2, 6, 10, 6, 1, 5, 6, 5, 16, 17, 18, 17, 17, 21, 22, 21, 18, 22, 26, 22, 17, 21, 22, 21, 32, 33, 34, 33, 33, 37, 38, 37, 34, 38, 42, 38, 33, 37, 38, 37, 16, 17, 18, 17, 17, 21, 22, 21, 18, 22, 26, 22, 17, 21, 22, 21, ], ) np.testing.assert_allclose( gp.qpoints, [ [0.0, 0.0, 0.0], [0.25, 0.0, 0.0], [0.5, 0.0, 0.0], [0.25, 0.25, 0.0], [0.5, 0.25, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.25], [0.25, 0.0, 0.25], [0.5, 0.0, 0.25], [0.25, 0.25, 0.25], [0.5, 0.25, 0.25], [0.5, 0.5, 0.25], [0.0, 0.0, 0.5], [0.25, 0.0, 0.5], [0.5, 0.0, 0.5], [0.25, 0.25, 0.5], [0.5, 0.25, 0.5], [0.5, 0.5, 0.5], ], atol=1e-8, ) def test_GridPoints_SnO2_with_rotations_MP(ph_sno2: Phonopy): """Test of GridPoints with non-gamma-centre mesh and rotations from SnO2.""" rec_lat = np.linalg.inv(ph_sno2.primitive.cell) rotations = ph_sno2.primitive_symmetry.pointgroup_operations gp = GridPoints([4, 4, 4], rec_lat, rotations=rotations, is_gamma_center=False) np.testing.assert_array_equal(gp.ir_grid_points, [0, 1, 5, 16, 17, 21]) np.testing.assert_array_equal(gp.weights, [8, 16, 8, 8, 16, 8]) np.testing.assert_array_equal( gp.grid_mapping_table, [ 0, 1, 1, 0, 1, 5, 5, 1, 1, 5, 5, 1, 0, 1, 1, 0, 16, 17, 17, 16, 17, 21, 21, 17, 17, 21, 21, 17, 16, 17, 17, 16, 16, 17, 17, 16, 17, 21, 21, 17, 17, 21, 21, 17, 16, 17, 17, 16, 0, 1, 1, 0, 1, 5, 5, 1, 1, 5, 5, 1, 0, 1, 1, 0, ], ) np.testing.assert_allclose( gp.qpoints, [ [0.125, 0.125, 0.125], [0.375, 0.125, 0.125], [0.375, 0.375, 0.125], [0.125, 0.125, 0.375], [0.375, 0.125, 0.375], [0.375, 0.375, 0.375], ], atol=1e-8, ) @pytest.mark.parametrize("suggest", [True, False]) def test_SNF_from_GeneralizedRegularGridPoints(ph_tio2: Phonopy, suggest): """Test for grid rotation matrix and SNF by TiO2.""" grgp = GeneralizedRegularGridPoints( ph_tio2.unitcell, 60, suggest=suggest, x_fastest=False ) if suggest: np.testing.assert_array_equal( grgp.grid_matrix, [[0, 16, 16], [16, 0, 16], [6, 6, 0]] ) np.testing.assert_array_equal(grgp.snf.P, [[0, -1, 3], [1, 0, 0], [-3, 3, -8]]) np.testing.assert_array_equal(grgp.snf.D, [[2, 0, 0], [0, 16, 0], [0, 0, 96]]) np.testing.assert_array_equal(grgp.snf.Q, [[1, 8, 17], [0, 0, -1], [0, 1, 1]]) np.testing.assert_allclose( grgp.transformation_matrix, [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]], ) assert (grgp.grid_address[253] == [0, 2, 61]).all() np.testing.assert_allclose( grgp.qpoints[253], [-0.19791667, 0.36458333, -0.23958333] ) np.testing.assert_array_equal( grgp.reciprocal_operations[1], [[9, 10, 3], [8, 9, 3], [-48, -54, -17]] ) else: np.testing.assert_array_equal( grgp.grid_matrix, [[16, 0, 0], [0, 16, 0], [0, 0, 6]] ) np.testing.assert_array_equal(grgp.snf.P, [[1, 0, -3], [0, -1, 0], [-3, 0, 8]]) np.testing.assert_array_equal(grgp.snf.D, [[2, 0, 0], [0, 16, 0], [0, 0, 48]]) np.testing.assert_array_equal( grgp.snf.Q, [[-1, 0, -9], [0, -1, 0], [-1, 0, -8]] ) np.testing.assert_allclose(grgp.transformation_matrix, np.eye(3)) assert (grgp.grid_address[253] == [0, 5, 13]).all() np.testing.assert_allclose(grgp.qpoints[253], [-0.4375, -0.3125, -0.16666667]) np.testing.assert_array_equal( grgp.reciprocal_operations[1], [[9, -1, 3], [-8, 0, -3], [-24, 3, -8]] ) @pytest.mark.parametrize("suggest", [True, False]) def test_GeneralizedRegularGridPoints_rotations_tio2(ph_tio2, suggest): """Test for GeneralizedRegularGridPoints by TiO2.""" matches = _get_matches(ph_tio2, suggest, True) if suggest: matches_ref = [ 0, 29, 58, 67, 96, 5, 34, 43, 72, 81, 10, 39, 48, 77, 86, 15, 24, 53, 62, 91, 38, 47, 76, 85, 14, 23, 52, 61, 90, 19, 28, 57, 66, 95, 4, 33, 42, 71, 80, 9, 56, 65, 94, 3, 32, 41, 70, 99, 8, 37, 46, 75, 84, 13, 22, 51, 60, 89, 18, 27, 74, 83, 12, 21, 50, 79, 88, 17, 26, 55, 64, 93, 2, 31, 40, 69, 98, 7, 36, 45, 92, 1, 30, 59, 68, 97, 6, 35, 44, 73, 82, 11, 20, 49, 78, 87, 16, 25, 54, 63, ] else: matches_ref = [ 0, 25, 40, 15, 30, 5, 20, 45, 10, 35, 2, 27, 42, 17, 32, 7, 22, 47, 12, 37, 4, 29, 44, 19, 34, 9, 24, 49, 14, 39, 6, 21, 46, 11, 36, 1, 26, 41, 16, 31, 8, 23, 48, 13, 38, 3, 28, 43, 18, 33, ] np.testing.assert_array_equal(matches, matches_ref) @pytest.mark.parametrize("suggest", [True, False]) @pytest.mark.parametrize("is_time_reversal", [True, False]) def test_GeneralizedRegularGridPoints_rotations_zr3n4( ph_zr3n4, suggest, is_time_reversal ): """Test for GeneralizedRegularGridPoints by non-centrosymmetric Zr3N4.""" matches = _get_matches(ph_zr3n4, suggest, is_time_reversal) if suggest: matches_ref = [ 0, 17, 10, 3, 14, 7, 29, 22, 33, 26, 19, 30, 52, 45, 38, 49, 42, 41, 36, 53, 46, 39, 50, 43, 11, 4, 15, 8, 1, 12, 34, 27, 20, 31, 24, 23, 18, 35, 28, 21, 32, 25, 47, 40, 51, 44, 37, 48, 16, 9, 2, 13, 6, 5, ] else: matches_ref = [ 0, 2, 1, 9, 11, 10, 18, 20, 19, 6, 8, 7, 15, 17, 16, 24, 26, 25, 3, 5, 4, 12, 14, 13, 21, 23, 22, ] np.testing.assert_array_equal(matches, matches_ref) def _get_matches(ph, suggest, is_time_reversal): grgp = GeneralizedRegularGridPoints( ph.unitcell, 20, suggest=suggest, is_time_reversal=is_time_reversal, x_fastest=False, ) rot_address = np.dot(grgp.grid_address, grgp.reciprocal_operations[1]) diag_n = np.diagonal(grgp.snf.D) rot_address %= diag_n matches = [] for adrs in rot_address: d = np.abs(grgp.grid_address - adrs).sum(axis=1) match = np.where(d == 0)[0] assert len(match) == 1 matches.append(match[0]) return matches def test_watch_GeneralizedRegularGridPoints(ph_tio2: Phonopy, helper_methods): """Test for q-points positions obtained from GeneralizedRegularGridPoints.""" grgp = GeneralizedRegularGridPoints(ph_tio2.unitcell, 10, x_fastest=False) tmat = grgp.transformation_matrix # direct basis vectors in row vectors plat = np.dot(tmat.T, ph_tio2.unitcell.cell) # reciprocal basis vectors in row vectors (10 times magnified) rec_plat = np.linalg.inv(plat).T * 10 nums = [ 1, ] * len(grgp.qpoints) cell = PhonopyAtoms(cell=rec_plat, scaled_positions=grgp.qpoints, numbers=nums) yaml_filename = os.path.join(current_dir, "tio2_qpoints.yaml") cell_ref = read_cell_yaml(yaml_filename) helper_methods.compare_cells(cell, cell_ref) phonopy-2.13.1/test/structure/test_symmetry.py000066400000000000000000000161611420207747400216270ustar00rootroot00000000000000"""Tests for symmetry tools.""" import numpy as np from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import get_supercell from phonopy.structure.symmetry import ( Symmetry, _get_mapping_between_cells, collect_unique_rotations, symmetrize_borns_and_epsilon, ) def test_get_map_operations(convcell_nacl): """Test get_map_operations().""" symprec = 1e-5 cell = convcell_nacl scell = get_supercell(cell, np.diag([2, 2, 2]), symprec=symprec) symmetry = Symmetry(scell, symprec=symprec) map_ops = symmetry.get_map_operations().copy() # start = time.time() # symmetry._set_map_operations() # end = time.time() # print(end - start) # map_ops_old = symmetry.get_map_operations().copy() # assert (map_ops == map_ops_old).all() map_atoms = symmetry.get_map_atoms() positions = scell.scaled_positions rotations = symmetry.symmetry_operations["rotations"] translations = symmetry.symmetry_operations["translations"] for i, (op_i, atom_i) in enumerate(zip(map_ops, map_atoms)): r_pos = np.dot(rotations[op_i], positions[i]) + translations[op_i] diff = positions[atom_i] - r_pos diff -= np.rint(diff) assert (diff < symprec).all() def test_magmom(convcell_cr: PhonopyAtoms): """Test symmetry search with hmagnetic moments.""" symprec = 1e-5 symmetry_nonspin = Symmetry(convcell_cr, symprec=symprec) atom_map_nonspin = symmetry_nonspin.get_map_atoms() len_sym_nonspin = len(symmetry_nonspin.symmetry_operations["rotations"]) spin = [1, -1] cell_withspin = convcell_cr.copy() cell_withspin.magnetic_moments = spin symmetry_withspin = Symmetry(cell_withspin, symprec=symprec) atom_map_withspin = symmetry_withspin.get_map_atoms() len_sym_withspin = len(symmetry_withspin.symmetry_operations["rotations"]) broken_spin = [1, -2] cell_brokenspin = convcell_cr.copy() cell_brokenspin = convcell_cr.copy() cell_brokenspin.magnetic_moments = broken_spin symmetry_brokenspin = Symmetry(cell_brokenspin, symprec=symprec) atom_map_brokenspin = symmetry_brokenspin.get_map_atoms() len_sym_brokenspin = len(symmetry_brokenspin.symmetry_operations["rotations"]) assert (atom_map_nonspin == atom_map_withspin).all() assert (atom_map_nonspin != atom_map_brokenspin).any() assert len_sym_nonspin == len_sym_withspin assert len_sym_nonspin != len_sym_brokenspin def test_symmetrize_borns_and_epsilon_nacl(ph_nacl): """Test symmetrization of Born charges and dielectric tensors by NaCl.""" nac_params = ph_nacl.nac_params borns, epsilon = symmetrize_borns_and_epsilon( nac_params["born"], nac_params["dielectric"], ph_nacl.primitive ) np.testing.assert_allclose(borns, nac_params["born"], atol=1e-8) np.testing.assert_allclose(epsilon, nac_params["dielectric"], atol=1e-8) def test_symmetrize_borns_and_epsilon_tio2(ph_tio2): """Test symmetrization of Born charges and dielectric tensors by TiO2.""" nac_params = ph_tio2.nac_params borns, epsilon = symmetrize_borns_and_epsilon( nac_params["born"], nac_params["dielectric"], ph_tio2.primitive ) # np.testing.assert_allclose(borns, nac_params['born'], atol=1e-8) np.testing.assert_allclose(epsilon, nac_params["dielectric"], atol=1e-8) def test_Symmetry_pointgroup(ph_tio2): """Test for point group symbol.""" assert ph_tio2.symmetry.pointgroup_symbol == r"4/mmm" def test_with_pmat_and_smat(ph_nacl): """Test Born charges and dielectric tensor symmetrization with pmat and smat.""" pcell = ph_nacl.primitive scell = ph_nacl.supercell idx = [scell.u2u_map[i] for i in scell.s2u_map[pcell.p2s_map]] uborns, uepsilon = _get_nac_params_in_unitcell(ph_nacl) borns, epsilon = symmetrize_borns_and_epsilon( uborns, uepsilon, ph_nacl.unitcell, primitive_matrix=ph_nacl.primitive_matrix, supercell_matrix=ph_nacl.supercell_matrix, ) np.testing.assert_allclose(borns, uborns[idx], atol=1e-8) np.testing.assert_allclose(epsilon, uepsilon, atol=1e-8) def test_with_pcell(ph_nacl): """Test Born charges and dielectric tensor symmetrization with pcell.""" pcell = ph_nacl.primitive scell = ph_nacl.supercell idx = [scell.u2u_map[i] for i in scell.s2u_map[pcell.p2s_map]] idx2 = _get_mapping_between_cells(pcell, pcell) np.testing.assert_array_equal(idx2, np.arange(len(pcell))) uborns, uepsilon = _get_nac_params_in_unitcell(ph_nacl) borns, epsilon = symmetrize_borns_and_epsilon( uborns, uepsilon, ph_nacl.unitcell, primitive=pcell ) np.testing.assert_allclose(borns, uborns[idx][idx2], atol=1e-8) np.testing.assert_allclose(epsilon, uepsilon, atol=1e-8) def test_site_symmetry(ph_sno2): """Test site symmetry operations.""" site_sym0 = ph_sno2.symmetry.get_site_symmetry(0) ref0 = [ 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, -1, 0, -1, 0, 0, 0, 0, 1, 1, 0, 0, 0, 1, 0, 0, 0, -1, 0, -1, 0, -1, 0, 0, 0, 0, -1, ] site_sym36 = ph_sno2.symmetry.get_site_symmetry(36) ref36 = [ 1, 0, 0, 0, 1, 0, 0, 0, 1, 1, 0, 0, 0, 1, 0, 0, 0, -1, 0, 1, 0, 1, 0, 0, 0, 0, 1, 0, 1, 0, 1, 0, 0, 0, 0, -1, ] np.testing.assert_array_equal(site_sym0.ravel(), ref0) np.testing.assert_array_equal(site_sym36.ravel(), ref36) def test_collect_unique_rotations(ph_nacl): """Test collect_unique_rotations function.""" rotations = ph_nacl.symmetry.symmetry_operations["rotations"] ptg = collect_unique_rotations(rotations) assert len(rotations) == 1536 assert len(ptg) == 48 assert len(ptg) == len(ph_nacl.symmetry.pointgroup_operations) def test_reciprocal_operations(ph_zr3n4): """Test reciprocal operations. Zr3N4 is a non-centrosymmetric crystal. """ ptg = ph_zr3n4.symmetry.pointgroup_operations rops = ph_zr3n4.symmetry.reciprocal_operations matches = [] for r in ptg: for i, rec_r in enumerate(rops): if (r == rec_r).all(): matches.append(i) break assert len(np.unique(matches)) == len(ptg) found_inv = False for rec_r in rops: if (rec_r == -np.eye(3, dtype=int)).all(): found_inv = True break assert found_inv def _get_nac_params_in_unitcell(ph): nac_params = ph.nac_params uepsilon = nac_params["dielectric"] pborns = nac_params["born"] s2p_map = ph.primitive.s2p_map p2p_map = ph.primitive.p2p_map s2pp_map = [p2p_map[i] for i in s2p_map] sborns = pborns[s2pp_map] uborns = np.array([sborns[i] for i in ph.supercell.u2s_map]) return uborns, uepsilon phonopy-2.13.1/test/structure/test_tetrahedron_method.py000066400000000000000000000257371420207747400236260ustar00rootroot00000000000000"""Tests for routines in tetrahedron_method.py.""" import numpy as np from phonopy.structure.tetrahedron_method import ( get_all_tetrahedra_relative_grid_address, get_tetrahedra_integration_weight, ) rel_ga_ref = [ 0, 0, 0, 1, 0, 0, 1, 1, 0, 1, 1, 1, 0, 0, 0, 1, 0, 0, 1, 0, 1, 1, 1, 1, 0, 0, 0, 0, 1, 0, 1, 1, 0, 1, 1, 1, 0, 0, 0, 0, 1, 0, 0, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 1, 1, 0, 1, 1, 1, 1, 0, 0, 0, 0, 0, 1, 0, 1, 1, 1, 1, 1, 0, 0, 0, 0, 1, 0, 0, 1, 1, -1, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 1, -1, 0, 0, 0, 0, 0, 1, 0, 0, 1, 0, 1, 0, -1, 0, 0, 0, 0, 0, 0, 1, 1, 0, 1, 0, -1, 0, 0, 0, 0, 0, 0, 1, -1, -1, 0, 0, -1, 0, 0, 0, 0, 0, 0, 1, -1, -1, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 1, 1, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 1, 1, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, -1, 0, -1, 0, 0, -1, 0, 0, 0, 0, 1, 0, -1, 0, -1, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, -1, -1, 0, 0, -1, 0, 0, 0, 1, 0, 0, 0, -1, -1, 0, -1, 0, 0, 0, 0, -1, -1, -1, 0, -1, -1, 0, 0, -1, 0, 0, 0, -1, -1, -1, 0, -1, -1, 0, -1, 0, 0, 0, 0, -1, -1, -1, -1, 0, -1, 0, 0, -1, 0, 0, 0, -1, -1, -1, -1, 0, -1, -1, 0, 0, 0, 0, 0, -1, -1, -1, -1, -1, 0, 0, -1, 0, 0, 0, 0, -1, -1, -1, -1, -1, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 1, 1, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0, 1, 1, 0, 0, 0, -1, 1, 0, -1, 1, 1, -1, 0, 0, 0, 0, 0, -1, 0, 1, -1, 1, 1, -1, 0, 0, 0, 0, 0, -1, 1, 0, 0, 1, 0, -1, 1, 1, 0, 0, 0, 0, 1, 0, -1, 1, 1, 0, 1, 1, 0, 0, 0, -1, 0, 1, 0, 0, 1, -1, 1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, 0, 1, 1, 0, 0, 0, 0, 0, 1, 0, -1, 0, 1, -1, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1, 1, -1, 0, 0, 0, 0, -1, 0, 1, 0, -1, 0, -1, 0, 0, 0, 0, 0, -1, 0, 1, 0, 0, 1, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, -1, 1, 0, -1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 1, 0, -1, 0, 0, 0, -1, 1, 0, 0, 0, -1, -1, 0, 0, 0, 0, 0, -1, 1, 0, 0, 1, 0, 0, 0, -1, 0, 0, 0, 0, -1, -1, 1, -1, -1, 0, 0, -1, 0, 0, 0, 0, -1, -1, 1, -1, -1, 0, -1, 0, 0, 0, 0, 1, -1, -1, 0, 0, -1, 1, 0, -1, 0, 0, 0, 1, 0, 0, 1, -1, -1, 1, 0, -1, 0, 0, 0, 1, -1, -1, 0, -1, 0, 1, -1, 0, 0, 0, 0, 1, 0, 0, 1, -1, -1, 1, -1, 0, 0, 0, 0, 0, -1, -1, 0, 0, -1, -1, 0, 0, 0, 0, 0, 0, -1, -1, 0, -1, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 1, 0, 1, 0, 0, 0, 0, 1, 0, 0, 0, 1, 1, 0, 1, 0, 0, 0, -1, 1, 0, 0, 0, 1, -1, 0, 0, 0, 0, 0, -1, 1, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, -1, 1, 0, -1, 0, 1, -1, 0, 0, 0, 0, 0, -1, 1, 1, -1, 1, 0, -1, 0, 0, 0, 0, 1, 0, 0, 1, -1, 1, 1, -1, 0, 0, 0, 0, 1, 0, 0, 1, -1, 1, 1, 0, 1, 0, 0, 0, 0, -1, 1, 1, -1, 1, 0, 0, 1, 0, 0, 0, 1, -1, 1, 0, 0, 1, 1, 0, 1, 0, 0, 0, 0, -1, 1, 0, -1, 0, -1, 0, 0, 0, 0, 0, 0, -1, 1, 0, 0, 1, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, -1, 0, 1, -1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 1, -1, 0, 0, 0, -1, 0, -1, 0, 0, -1, -1, 1, -1, 0, 0, 0, -1, 0, -1, -1, 1, -1, -1, 0, 0, 0, 0, 0, 0, 0, -1, -1, 1, -1, 0, 1, -1, 0, 0, 0, 0, 1, 0, -1, 1, -1, 0, 1, -1, 0, 0, 0, -1, 1, 0, -1, 1, -1, -1, 0, 0, 0, 0, 0, -1, 1, 0, 0, 1, 0, -1, 1, -1, 0, 0, 0, 0, 0, -1, 0, -1, 0, 1, -1, 0, 0, 0, 0, 1, 0, 0, 0, 0, -1, 1, -1, 0, 0, 0, 0, -1, 0, -1, 0, 0, -1, 0, -1, 0, 0, 0, 0, -1, 0, -1, 0, -1, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 1, 1, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0, 1, 1, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0, -1, 0, 1, -1, 0, 0, 0, 0, 0, 0, 1, 0, -1, 0, 1, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, -1, 1, 0, -1, 0, 0, 0, 0, 1, 0, 0, 0, -1, 1, 0, 0, 1, 0, 0, 0, -1, -1, 1, -1, -1, 0, 0, -1, 0, 0, 0, 0, -1, -1, 1, -1, -1, 0, -1, 0, 0, 0, 0, 0, -1, -1, 1, 0, -1, 1, 0, -1, 0, 0, 0, 0, -1, -1, 1, -1, 0, 1, -1, 0, 0, 0, 0, 0, -1, -1, 1, 0, -1, 1, 0, 0, 1, 0, 0, 0, -1, -1, 1, -1, 0, 1, 0, 0, 1, 0, 0, 0, 0, 0, -1, 1, 0, -1, 1, 1, -1, 0, 0, 0, 0, 0, -1, 0, 1, -1, 1, 1, -1, 0, 0, 0, 1, 0, 0, 1, 0, -1, 1, 1, -1, 0, 0, 0, 0, 1, 0, 0, 1, -1, 1, 1, -1, 0, 0, 0, 1, 0, 0, 1, 1, 0, 1, 1, -1, 0, 0, 0, 0, 1, 0, 1, 1, 0, 1, 1, -1, 0, 0, 0, 0, 0, -1, 0, 1, -1, -1, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1, -1, -1, 0, 0, 0, 0, 0, 0, 0, -1, 1, 0, -1, 0, -1, 0, 0, 0, 0, 1, 0, 0, 1, 0, -1, 0, -1, 0, 0, 0, 0, 0, 0, -1, -1, -1, 0, 0, -1, 0, 0, 0, 0, 0, 0, -1, -1, -1, 0, -1, 0, 0, ] freqs = [7.75038996, 8.45225776] tetra_freqs = [ [8.31845176, 8.69248151, 8.78939432, 8.66179133], [8.31845176, 8.69248151, 8.57211855, 8.66179133], [8.31845176, 8.3073908, 8.78939432, 8.66179133], [8.31845176, 8.3073908, 8.16360975, 8.66179133], [8.31845176, 8.15781566, 8.57211855, 8.66179133], [8.31845176, 8.15781566, 8.16360975, 8.66179133], [8.31845176, 8.3073908, 8.16360975, 7.23665561], [8.31845176, 8.15781566, 8.16360975, 7.23665561], [8.31845176, 8.69248151, 8.57211855, 8.25247917], [8.31845176, 8.15781566, 8.57211855, 8.25247917], [8.31845176, 8.15781566, 7.40609306, 8.25247917], [8.31845176, 8.15781566, 7.40609306, 7.23665561], [8.31845176, 8.69248151, 8.78939432, 8.55165578], [8.31845176, 8.3073908, 8.78939432, 8.55165578], [8.31845176, 8.3073908, 7.56474684, 8.55165578], [8.31845176, 8.3073908, 7.56474684, 7.23665561], [8.31845176, 8.69248151, 8.60076148, 8.55165578], [8.31845176, 8.69248151, 8.60076148, 8.25247917], [8.31845176, 7.72920193, 8.60076148, 8.55165578], [8.31845176, 7.72920193, 8.60076148, 8.25247917], [8.31845176, 7.72920193, 7.56474684, 8.55165578], [8.31845176, 7.72920193, 7.56474684, 7.23665561], [8.31845176, 7.72920193, 7.40609306, 8.25247917], [8.31845176, 7.72920193, 7.40609306, 7.23665561], ] iw_I_ref = [0.37259443, 1.79993056] iw_J_ref = [0.05740597, 0.76331859] def test_get_all_tetrahedra_relative_grid_address(): """Test of get_all_tetrahedra_relative_grid_address.""" rel_ga = get_all_tetrahedra_relative_grid_address() # for i, line in enumerate(rel_ga.reshape(-1, 12)): # print("%03d: " % i + "".join(["%d, " % v for v in line])) np.testing.assert_array_equal(rel_ga.ravel(), np.array(rel_ga_ref).ravel()) def test_get_tetrahedra_integration_weight(): """Test of get_tetrahedra_integration_weight.""" iw_I = get_tetrahedra_integration_weight(freqs, tetra_freqs, function="I") iw_J = get_tetrahedra_integration_weight(freqs, tetra_freqs, function="J") np.testing.assert_allclose(iw_I_ref, iw_I, atol=1e-5) np.testing.assert_allclose(iw_J_ref, iw_J, atol=1e-5) def test_get_tetrahedra_integration_weight_one_freq(): """Test of get_tetrahedra_integration_weight with float as first parameter.""" iw_I = [] iw_J = [] for i in range(2): iw_I.append( get_tetrahedra_integration_weight(freqs[i], tetra_freqs, function="I") ) iw_J.append( get_tetrahedra_integration_weight(freqs[i], tetra_freqs, function="J") ) np.testing.assert_allclose(iw_I_ref, iw_I, atol=1e-5) np.testing.assert_allclose(iw_J_ref, iw_J, atol=1e-5) phonopy-2.13.1/test/structure/tio2_qpoints.yaml000066400000000000000000000046451420207747400216470ustar00rootroot00000000000000phonopy: version: 2.8.1 physical_unit: atomic_mass: "AMU" unit_cell: lattice: - [ 0.000000000000001, 2.648206303003766, 1.043788351328262 ] # a - [ 2.648206303003766, 0.000000000000000, 1.043788351328262 ] # b - [ 2.648206303003766, 2.648206303003766, -0.000000000000000 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.166666666666667, -0.166666666666667, -0.166666666666667 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.333333333333333, -0.333333333333333, -0.333333333333333 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.500000000000000, -0.500000000000000, -0.500000000000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ -0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 1.007940 - symbol: H # 6 coordinates: [ -0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.166666666666667, -0.166666666666667, 0.166666666666667 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.333333333333333, -0.333333333333333, 0.000000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.500000000000000, -0.500000000000000, -0.166666666666667 ] mass: 1.007940 - symbol: H # 11 coordinates: [ -0.333333333333333, 0.333333333333333, -0.333333333333333 ] mass: 1.007940 - symbol: H # 12 coordinates: [ -0.166666666666667, 0.166666666666667, -0.500000000000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 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os.path.dirname(os.path.abspath(__file__)) def test_Unfolding_NaCl(ph_nacl: Phonopy): """Test to reproduce proper band structure of primitive cell. Results are written to "bin-unfolding-test.dat". This data can be plotted by % plot_band.py bin-unfolding-test.dat Increase nd to get better plot. The test is done with nd=10. """ # ph = _get_phonon(ph_nacl) ph = ph_nacl nd = 10 qpoints = ( np.array( [ [ x, ] * 3 for x in range(nd) ] ) / float(nd) - 0.5 ) unfolding_supercell_matrix = [[-2, 2, 2], [2, -2, 2], [2, 2, -2]] mapping = np.arange(len(ph.supercell), dtype=int) unfolding = Unfolding( ph, unfolding_supercell_matrix, ph.supercell.scaled_positions, mapping, qpoints ) unfolding.run() weights = _get_weights(unfolding, qpoints) # _write_weights(weights, "unfolding.dat") # filename_out = os.path.join(data_dir, "bin-unfolding-test.dat") _compare(weights, os.path.join(data_dir, "bin-unfolding.dat"), filename_out=None) def test_Unfolding_SC(ph_nacl: Phonopy): """Test to reproduce unfoled band structure. Atomic positions are considered as the lattice ponts. Results are written to "bin-unfolding_to_atoms-test.dat". This data can be plotted by % plot_band.py bin-unfolding_to_atoms-test.dat Increase nd to get better plot. The test is done with nd=10. """ # ph = _get_phonon(ph_nacl) ph = ph_nacl nd = 10 qpoints = ( np.array( [ [ x, ] * 3 for x in range(nd) ] ) / float(nd) - 0.5 ) unfolding_supercell_matrix = np.diag([4, 4, 4]) mapping = np.arange(len(ph.supercell), dtype=int) unfolding = Unfolding( ph, unfolding_supercell_matrix, ph.supercell.scaled_positions, mapping, qpoints ) unfolding.run() weights = _get_weights(unfolding, qpoints) # _write_weights(weights, "unfolding_to_atoms.dat") # filename_out = os.path.join(data_dir, "bin-unfolding_to_atoms-test.dat") _compare( weights, os.path.join(data_dir, "bin-unfolding_to_atoms.dat"), filename_out=None ) def _compare(weights, filename, filename_out=None): bin_data = _binning(weights) if filename_out: _write_bin_data(bin_data, filename_out) with open(filename) as f: bin_data_in_file = np.loadtxt(f) np.testing.assert_allclose(bin_data, bin_data_in_file, atol=1e-2) def _get_weights(unfolding, qpoints): weights = unfolding.unfolding_weights freqs = unfolding.frequencies out_vals = [] for i, q in enumerate(qpoints): for f, w in zip(freqs[i], weights[i]): out_vals.append([q[0], q[1], q[2], f, w]) return out_vals def _write_weights(weights, filename): with open(filename, "w") as w: lines = ["%10.7f %10.7f %10.7f %12.7f %10.7f" % tuple(x) for x in weights] w.write("\n".join(lines)) def _write_bin_data(bin_data, filename): with open(filename, "w") as w: lines = ["%8.5f %8.5f %8.5f" % tuple(v) for v in bin_data] w.write("\n".join(lines)) def _binning(data): x = [] y = [] w = [] for vals in data: if vals[4] > 1e-3: x.append(vals[0]) y.append(vals[3]) w.append(vals[4]) x = np.around(x, decimals=5) y = np.around(y, decimals=5) w = np.array(w) points = {} for e_x, e_y, e_z in zip(x, y, w): if (e_x, e_y) in points: points[(e_x, e_y)] += e_z else: points[(e_x, e_y)] = e_z x = [] y = [] w = [] for key in points: x.append(key[0]) y.append(key[1]) w.append(points[key]) data = np.transpose([x, y, w]) data = sorted(data, key=lambda data: data[1]) data = sorted(data, key=lambda data: data[0]) return np.array(data) def _get_phonon(ph_in): ph = Phonopy(ph_in.supercell, supercell_matrix=[1, 1, 1]) ph.force_constants = ph_in.force_constants born_elems = { s: ph_in.nac_params["born"][i] for i, s in enumerate(ph_in.primitive.symbols) } born = [born_elems[s] for s in ph_in.supercell.symbols] epsilon = ph_in.nac_params["dielectric"] factors = ph_in.nac_params["factor"] ph.nac_params = {"born": born, "factor": factors, "dielectric": epsilon} return ph