debian/0000775000000000000000000000000012253675574007210 5ustar debian/rules0000775000000000000000000000407612250640720010255 0ustar #!/usr/bin/make -f # -*- makefile -*- #export DH_VERBOSE=1 include /usr/share/mpi-default-dev/debian_defaults DEB_BUILD_ARCH=$(shell dpkg-architecture -qDEB_BUILD_ARCH) ifeq (,$(filter mpich,$(ARCH_DEFAULT_MPI_IMPL))) export SCALAPACK_LIBS:=-lscalapack-$(ARCH_DEFAULT_MPI_IMPL) -lblacs-$(ARCH_DEFAULT_MPI_IMPL) -lblacsF77init-$(ARCH_DEFAULT_MPI_IMPL) else export SCALAPACK_LIBS:=-lscalapack-mpich2 -lblacs-mpich2 -lblacsF77init-mpich2 endif export SCALAPACK_LIB:=/usr/lib ifeq ($(DEB_BUILD_ARCH), i386) export FFTW_FORCE_ALIGN=-D_FFTW_FORCE_UNALIGNED else export FFTW_FORCE_ALIGN= endif export OMPI_MCA_orte_rsh_agent=/bin/false %: dh $@ --with autotools_dev --parallel override_dh_auto_clean: dh_auto_clean (cd TDDFPT/Examples; $(MAKE) clean) find PW/examples -name "results" | xargs rm -rf find PW/examples/tests -name "*.out" | xargs rm -rf rm -rf CPV/tmp rm -f install/make_wannier90.sys rm -f install/make_lapack.inc rm -f install/make_blas.inc rm -f include/fft_defs.h # work-around for shipped binary in upstream tarball rm -f CPV/src/wfdd.x override_dh_auto_build: $(MAKE) all ifeq (,$(filter nocheck,$(DEB_BUILD_OPTIONS))) override_dh_auto_test: # Copy in some required pseudo-potentials which are shipped in other # parts of the source tree (cd pseudo; for i in \ TDDFPT/Examples/pseudo/C.pz-rrkjus.UPF \ TDDFPT/Examples/pseudo/H.pz-vbc.UPF \ TDDFPT/Examples/pseudo/O.pbe-rrkjus.UPF \ TDDFPT/Examples/pseudo/O.pz-rrkjus.UPF \ TDDFPT/Examples/pseudo/Si.pbe-rrkj.UPF \ atomic/examples/pseudo-LDA-0.5/Si.pz-vbc.UPF \ ; do ln -sf ../$$i .; done) -(cd PW/tests; sh ./check-pw.x.j) -(cd CPV/tests; sh ./check-cp.x.j) -(cd TDDFPT/Examples; $(MAKE) small_test) # Remove symliked pseudo-potentials again find pseudo -type l | xargs rm -f endif override_dh_installchangelogs: dh_installchangelogs Doc/release-notes binary-indep: dh $@ --before dh_auto_build --with autotools_dev --parallel (cd pseudo; ../PW/src/generate_vdW_kernel_table.x) (cd Doc; $(MAKE)) dh $@ --after dh_auto_test --with autotools_dev --parallel binary: binary-arch binary-indep debian/watch0000664000000000000000000000017212111654745010227 0ustar version=3 http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18 .*/espresso-([\d.]+)\.tar\.gz debian/quantum-espresso.doc-base0000664000000000000000000000147012244431732014126 0ustar Document: quantum-espresso Title: User's Guide for QUANTUM ESPRESSO Author: DEMOCRITOS National Simulation Center of IOM-CNR Abstract: This guide gives a general overview of the contents and of the installation of QUANTUM ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization). . The QUANTUM ESPRESSO distribution contains the core packages PWscf (Plane-Wave Self-Consistent Field) and CP (Car-Parrinello) for the calculation of electronic-structure properties within Density-Functional Theory (DFT), using a Plane-Wave (PW) basis set and pseudopotentials. It also includes other packages for more specialized calculations. Section: Science/Chemistry Format: HTML Index: /usr/share/doc/quantum-espresso/html/index.html Files: /usr/share/doc/quantum-espresso/html/*.html debian/changelog0000664000000000000000000001242212253675570011057 0ustar espresso (5.0.2-5build1) trusty; urgency=medium * No-change rebuild for libopenmpi1.3 -> libopenmpi1.6 transition. -- Logan Rosen Mon, 16 Dec 2013 17:15:13 -0500 espresso (5.0.2-5) unstable; urgency=low * debian/patches/fftw_i386_unaligned.patch: New patch, add the FFTW_UNALIGNED flag to the FFTW3 plan type if _FFTW_FORCE_UNALIGNED is defined and allows for its definition in MANUAL_DFLAGS in make.sys via the $(FFTW_FORCE_ALIGN) environment variable. * debian/rules (DEB_BUILD_ARCH): New variable. * debian/rules: Export FFTW_FORCE_ALIGN to -D_FFTW_FORCE_UNALIGNED on i386 to force aligned FFTW3 plans, fixing segfaults in the test suite (Closes: #731564). -- Michael Banck Sat, 07 Dec 2013 16:43:00 +0100 espresso (5.0.2-4) unstable; urgency=low [ Debichem Team ] * debian/rules: Explicitly set scalapack/blacs libraries for mpich arches. * debian/control: Add versioned Replaces of quantum-espresso to quantum-espresso-data (Closes: #731423). -- Michael Banck Fri, 06 Dec 2013 10:01:54 +0100 espresso (5.0.2-3) unstable; urgency=low * debian/patches/testsuite_skip_vdw_tests.patch: New patch, skips the PW's vdw1 and vdw2 tests as they require a long generation of the vdW_kernel_table data file. * debian/patches/testsuite_echo_cp_subtests.patch: New patch, echoes the name of CP's subtests provoking some logfile output in order to avoid timeouts. * debian/quantum-espresso.install: Moved documentation to ... * debian/quantum-espresso-data.install: ... here. * debian/rules (binary-indep): New rule, generate the vdW_kernel_table data file in place of build-indep and skip testsuite (Closes: #730701). * debian/rules (binary): New rule. * debian/rules (override_dh_auto_build): Moved building of documentation to ... * debian/rules (binary-indep): ... here. * debian/rules (OMPI_MCA_orte_rsh_agent): Moved exporting of environment variable from override_dh_auto_test to top of file as it is required for binary-indep as well. -- Michael Banck Mon, 02 Dec 2013 17:47:08 +0100 espresso (5.0.2-2) unstable; urgency=low * debian/rules (override_dh_auto_test): Update OMPI_MCA environment variable to orte_rsh_agent as the original plm_rsh_agent variable is deprecated. -- Michael Banck Thu, 28 Nov 2013 11:13:57 +0100 espresso (5.0.2-1) unstable; urgency=low * New upstream release. [ Michael Banck ] * debian/rules (override_dh_auto_test, override_dh_auto_clean): Run tests in CPV and TDDFPT directories as well and clean up after them. * debian/patches/testsuite_pseudopotentials.patch: Added pseudopotentials required for CPV tests. * debian/patches/subversion_fixes.diff: New patch, contains bug fixes from subversion trunk until revision 9682. [ Andreas Tille ] * debian/upstream: Reference [ Daniel Leidert ] * debian/control (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical. (Standards-Version): Bumped to 3.9.4. (Build-Depends): Added autotools-dev, libfftw3-dev and libblacs-mpi-dev. (Section): Fixed binary-control-field-duplicates-source. * debian/quantum-espresso.doc-base: Added. * debian/rules: Added autotools_dev addon and enable parallel builds. Set SCALAPACK_LIBS and SCALAPACK_LIB for MPI implementation. Install release notes. * debian/patches/subversion_fixes.patch: Updated. - Got the patch to espresso 5.0.3. * debian/patches/testsuite_pseudopotentials.patch: Updated. - Added more testfiles. - Don't remove the files provided by the patch. -- Debichem Team Tue, 06 Aug 2013 10:23:11 +0200 espresso (5.0-1) unstable; urgency=low [ Michael Banck ] * New upstream release (Closes: #673834). * debian/rules (override_dh_auto_clean, override_dh_auto_test): Updated for new directory structure. * debian/quantum-espresso.install: Likewise. * debian/quantum-espresso-data.install: Likewise. * debian/rules (override_dh_auto_clean): work-around for shipped binary in upstream tarball. * debian/patches/testsuite_ignore_errors.patch: New patch, continue test suite on errors. * debian/patches/testsuite_pseudopotentials.patch: New patch, includes the missing pseudo-potentials to run the testsuite. * debian/rules (override_dh_auto_test): Symlink in some pseudo-potentials shipped in other parts of the source tree, and remove the links again after the test run. * debian/rules (override_dh_auto_test): No longer run the examples, the test suite is exhaustive enough. [ Daniel Leidert ] * debian/watch: Added. -- Michael Banck Sun, 03 Jun 2012 19:46:34 +0200 espresso (4.3.2-2) unstable; urgency=low * debian/control (Description): Mention that Quantum ESPRESSO was formerly known as PWscf. * debian/rules (OMPI_MCA_plm_rsh_agent): New variable, makes the suite run successfully in a chroot. * debian/rules (override_dh_auto_test): Only run testsuite if DEB_BUILD_OPTIONS does not contain `nocheck', as per policy. -- Michael Banck Sat, 24 Mar 2012 11:29:51 +0100 espresso (4.3.2-1) unstable; urgency=low * Initial upload (Closes: #589942). -- Michael Banck Sun, 11 Sep 2011 18:06:35 +0200 debian/upstream0000664000000000000000000000150312111654745010760 0ustar Reference: Author: P. Giannozzi and S. Baroni and N. Bonini and M. Calandra and R. Car and C. Cavazzoni and D. Ceresoli and G. L. Chiarotti and M. Cococcioni and I. Dabo and A. Dal Corso and S. Fabris and G. Fratesi and S. de Gironcoli and R. Gebauer and U. Gerstmann and C. Gougoussis and A. Kokalj and M. Lazzeri and L. Martin-Samos and N. Marzari and F. Mauri and R. Mazzarello and S. Paolini and A. Pasquarello and L. Paulatto and C. Sbraccia and S. Scandolo and G. Sclauzero and A. P. Seitsonen and A. Smogunov and P. Umari and R. M. Wentzcovitch Title: "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials" Journal: J. Phys. Condens. Matter Year: 2009 Volume: 21 Pages: 395502 DOI: 10.1088/0953-8984/21/39/395502 URL: http://iopscience.iop.org/0953-8984/21/39/395502 debian/compat0000664000000000000000000000000212111654745010374 0ustar 7 debian/copyright0000664000000000000000000001340012111654745011127 0ustar This work was packaged for Debian by: Michael Banck on Sun, 12 Jun 2011 23:29:45 +0200 It was downloaded from: http://qe-forge.org/frs/?group_id=10 Upstream Authors: Paolo Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Guido L. Chiarotti, Matteo Cococcioni, Ismaila Dabo, Andrea Dal Corso, Stefano Fabris, Guido Fratesi, Stefano de Gironcoli, Ralph Gebauer, Uwe Gerstmann, Christos Gougoussis, Anton Kokalj, Michele Lazzeri, Layla Martin-Samos, Nicola Marzari, Francesco Mauri, Riccardo Mazzarello, Stefano Paolini, Alfredo Pasquarello, Lorenzo Paulatto, Carlo Sbraccia, Sandro Scandolo, Gabriele Sclauzero, Ari P. Seitsonen, Alexander Smogunov, Paolo Umari, Renata M. Wentzcovitch Copyright: *: Copyright (C) 2001-2007 PWSCF group *: Copyright (C) 2001-2009 Quantum ESPRESSO group (PWSCF is the old name of Quantum ESPRESSO) PW/bp_*: Copyright (C) 2004 Vanderbilt group PW/generate_vdW_kernel_table.f90: Copyright (C) 2009 Brian Kolb, Timo Thonhauser PW/h_epsi_her_*: Copyright (C) 2005 Paolo Umari PW/wannier_*: Copyright (C) 2008 Dmitry Korotin CPV/cp_autopilot.f90: Copyright (C) 2005 Targacept, Inc. CPV/{atoms_type.f90,berry_phase.f90,cg.f90,cp_emass.f90,cpr_mod.f90,dforceb.f90, efield.f90,eigs0.f90,ensemble_dft.f90,entropy.f90,fromscra.f90,inner_loop_cold. f90,ions_nose.f90,ions_positions.f90,ksstates.f90,mainvar.f90,metaxc.f90, nl_base.f90,polarization.f90,potentials.f90,pres_ai_mod.f90,print_out.f90, problem_size.f90,qmatrixd.f90,qqberry.f90,read_pseudo.f90,runcp.f90,spline.f90, stress.f90,wave_types.f90}: Copyright (C) 2002-2005 FPMD-CPV groups atomic/{dir_outward.f90,dirsol.f90}: Copyright (C) 2002 Vanderbilt group clib/eval_infix.c: Copyright (C) 2008 www.guidealgoritmi.it clib/{fft_stick.c,indici.c,konst.h,memstat.c,qsort.c}: Copyright (C) 2002 FPMD group clib/fftw.*: Copyright (C) 1997 Massachusetts Institute of Technology clib/konst.h: Copyright (C) 1997 Massachusetts Institute of Technology clib/md5.h: Copyright (C) 1999, 2002 Aladdin Enterprises flib/{avrec.f90,transto.f90,distools.f90,more_functionals.f90}: Copyright (C) 2001-2002 FPMD group flib/deviatoric.f90: Copyright (C) 2010 Davide Ceresoli flib/iglocal.f90: Copyright (C) 2001-2004 Carlo Cavazzoni flib/flush_unit.f90: Copyright (C) 2005 PWSCF-FPMD-CPV groups flib/sph_dbes.f90: Copyright (C) 2001-2004 PWSCF-FPMD-CP90 group Modules/autopilot.f90: Copyright (C) 2005 Targacept, Inc. Modules/{descriptors.f90,fft_types.f90,printout_base.f90,timestep.f90,sic.f90, wave_base.f90,wavefunctions.f90}: Copyright (C) 2002 FPMD group Modules/{kernel_table.f90,xc_vdW_DF.f90}: Copyright (C) 2009 Brian Kolb, Timo Thonhauser Modules/mm_dispersion.f90: Copyright (C) 2009 D. Forrer, M. Pavone Modules/parallel_include.f90: Copyright (C) 2003-2004 Carlo Cavazzoni Modules/wannier_new.f90: Copyright (C) 2006-2008 Dmitry Korotin NEB/path_interpolation.sh: Copyright (C) 2004 Carlo Sbraccia NEB/path_merge.sh: Copyright (C) 2007 Guido Fratesi PlotPhon/*: Copyright (C) 2006-2007 Eyvaz Isaev PP/cft.f90: Copyright (C) CERN PP/cube.f90: Copyright (C) 2004 Axel Kohlmeyer PP/plot_whole_cell.f90: Copyright (C) 2004 Tone Kokalj PP/qexml_example.f90: Copyright (C) 2010 A. Ferretti PP/qexml.f90: Copyright (C) 2006 WanT Group PP/sumpdos.f90: Copyright (C) 2005 Andrea Ferretti PP/wannier_*0: Copyright (C) 2006-2008 Dmitry Korotin PP/wfdd.f90: Copyright (C) 2005 MANU, Yudong Wu, Nicola Marzari, Roberto Car PP/xsf.f90: Copyright (C) 2003 Tone Kokalj PWCOND/*: Copyright (C) 2003 A. Smogunov pwtools/{bands_FS.f90,kvecs_FS.f}: Copyright (C) 2005 Eyvaz Isaev pwtools/md_analyzer.sh: Copyright (C) 2004 Guido Fratesi pwtools/{pwi2xsf.sh,pwo2xsf.sh}: Copyright (C) 2004 Anton Kokalj pwtools/qeout2axsf.sh: Copyright (C) 2006 Carlo Sbraccia QHA/*: Copyright (C) 2005-2008 Eyvaz Isaev TDDFPT/*: Copyright (C) 2009 Osman Baris Malcioglu TDDFPT/src/lr_charg_resp.f90: Copyright (C) 2003 Tone Kokalj upftools/{casino2upf.f90;upf2casino.f90}: Copyright (C) 2008,2011 Simon Binnie License: GPLv2 This package is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License version 2 as published by the Free Software Foundation. This package is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see On Debian systems, the complete text of the GNU General Public License version 2 can be found in "/usr/share/common-licenses/GPL-2". The external iotk library as found in extlibs/archive/iotk-1.2.beta.tar.gz is getting extracted to S3DE during the build. S3DE/*: Copyright (C) 2004-2006 Giovanni Bussi License: LGPLv2 This package is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License version 2 as published by the Free Software Foundation This package is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see . On Debian systems, the complete text of the GNU Lesser General Public License can be found in "/usr/share/common-licenses/LGPL-2". The Debian packaging is: Copyright (C) 2011 Michael Banck and is licensed under the GPL version 2, see above. debian/source/0000775000000000000000000000000012247135644010500 5ustar debian/source/format0000664000000000000000000000001412111654736011704 0ustar 3.0 (quilt) debian/quantum-espresso-data.install0000664000000000000000000000020212247054503015016 0ustar PW/examples/ /usr/share/doc/quantum-espresso pseudo /usr/share/espresso Doc/user_guide/* /usr/share/doc/quantum-espresso/html debian/quantum-espresso.install0000664000000000000000000000257612247054473014135 0ustar PHonon/PH/dynmat.x /usr/bin PP/src/pw2wannier90.x /usr/bin PHonon/PH/matdyn.x /usr/bin PHonon/PH/fqha.x /usr/bin PP/src/plotproj.x /usr/bin PW/tools/ev.x /usr/bin PWCOND/src/pwcond.x /usr/bin PP/src/plotband.x /usr/bin PW/tools/bands_FS.x /usr/bin PW/tools/pwi2xsf.x /usr/bin PP/src/dos.x /usr/bin PHonon/PH/q2r.x /usr/bin #GWW/head/head.x /usr/bin CPV/src/cppp.x /usr/bin NEB/src/path_interpolation.x /usr/bin S3DE/iotk/src/iotk.x /usr/bin PP/src/bands.x /usr/bin PP/src/projwfc.x /usr/bin NEB/src/neb.x /usr/bin PW/tools/kvecs_FS.x /usr/bin PW/tools/dist.x /usr/bin CPV/src/cp.x /usr/bin PW/tools/band_plot.x /usr/bin CPV/src/wfdd.x /usr/bin PP/src/plotrho.x /usr/bin PHonon/PH/lambda.x /usr/bin PP/src/wannier_plot.x /usr/bin PP/src/initial_state.x /usr/bin PP/src/sumpdos.x /usr/bin PW/src/generate_vdW_kernel_table.x /usr/bin #GWW/pw4gww/pw4gww.x /usr/bin PP/src/pw2gw.x /usr/bin TDDFPT/tools/turbo_spectrum.x /usr/bin PP/src/average.x /usr/bin PP/src/plan_avg.x /usr/bin TDDFPT/src/turbo_lanczos.x /usr/bin PW/tools/kpoints.x /usr/bin PHonon/Gamma/phcg.x /usr/bin PHonon/D3/d3.x /usr/bin PHonon/PH/ph.x /usr/bin PW/src/pw.x /usr/bin PP/src/epsilon.x /usr/bin #GWW/gww/gww.x /usr/bin #VdW/vdw.x /usr/bin S3DE/iotk/src/iotk_print_kinds.x /usr/bin #GWW/gww/gww_fit.x /usr/bin atomic/src/ld1.x /usr/bin PP/src/wannier_ham.x /usr/bin PP/src/pmw.x /usr/bin PP/src/pw_export.x /usr/bin PP/src/pp.x /usr/bin debian/control0000664000000000000000000000532212250311154010567 0ustar Source: espresso Section: science Priority: optional Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: autotools-dev (>> 20100122.1~), debhelper (>= 7.0.50~), gfortran, latex2html, libblacs-mpi-dev, libblas-dev, libfftw3-dev, liblapack-dev, libscalapack-mpi-dev, mpi-default-dev, tcl, tcllib, xsltproc Standards-Version: 3.9.4 Homepage: http://www.quantum-espresso.org/ Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/espresso/ Vcs-Svn: svn://anonscm.debian.org/debichem/unstable/espresso/ Package: quantum-espresso Architecture: any Depends: ${misc:Depends}, ${shlibs:Depends} Recommends: quantum-espresso-data Description: Electronic-Structure and Ab-Initio Molecular Dynamics Suite Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW). . Features include: * Ground-state single-point and band structure calculations using plane-wave self-consistent total energies, forces and stresses * Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves) * Various exchange-correlation functionals, from LDA to generalized-gradient corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and hybrid functionals (PBE0, B3LYP, HSE) * Car-Parrinello and Born-Oppenheimer Molecular Dynamics * Structural Optimization including transition states and minimum energy paths * Spin-orbit coupling and noncollinear magnetism * Response properties including phonon frequencies and eigenvectors, effective charges and dielectric tensors, Infrared and Raman cross-sections, EPR and NMR chemical shifts * Spectroscopic properties like K- and L1-edge X-ray Absorption Spectra (XAS) and electronic excitations Package: quantum-espresso-data Architecture: all Depends: ${misc:Depends}, ${shlibs:Depends} Replaces: quantum-espresso (<< 5.0.2-1) Description: Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Documentation) Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW). . This package contains a limited set of pseudo-potentials and example files. debian/patches/0000775000000000000000000000000012250664325010624 5ustar debian/patches/subversion_fixes.patch0000664000000000000000000004425512244431732015251 0ustar Author: Paolo Giannozzi Origin: http://qe-forge.org/gf/download/frsrelease/128/435/espresso-5.0.2-5.0.3.diff Description: Diff to release 5.0.3. Patches for v.5.0.2 - CORRECTED on May 6- 2013 * You need an unmodified 5.0.2 version of Quantum ESPRESSO, that includes PHonon as well * Go into the root directory (e.g. "espresso-5.0.2/") * Download the patch (e.g. as "espresso-5.0.2-5.0.3.diff") * patch the distribution: patch -p1 < espresso-5.0.2-5.0.3.diff * See file Doc/release-notes for fixed bugs --- a/CPV/src/pseudopot_sub.f90 +++ b/CPV/src/pseudopot_sub.f90 @@ -1418,7 +1418,9 @@ do l = lmin, lmax do ir = 1, upf(is)%kkbeta IF( upf(is)%q_with_l ) THEN - qrl(ir,ijv,l)=upf(is)%qfuncl(ir,ijv,l) + ! BEWARE: index l in upf%qfuncl(l) runs from 0 to lmax, + ! not from 1 to lmax+1 + qrl(ir,ijv,l)=upf(is)%qfuncl(ir,ijv,l-1) ELSE if ( rgrid(is)%r(ir) >= upf(is)%rinner(l) ) then qrl(ir,ijv,l)=upf(is)%qfunc(ir,ijv) --- a/Doc/release-notes +++ b/Doc/release-notes @@ -1,3 +1,24 @@ +Fixed in this patched version: + + * PW, PP, PHonon: files for DFT+U produced by previous versions + could no longer be read + * PHonon: restart with convt = .true. was not working for PAW + * PHonon: in matdyn.x, displacement patterns were no longer correct + if eigenvectors of the dynamical matrix were also written to file + * PHonon: compatibility with files produced by previous releases + was broken if pool were used + * PHonon: the recently introduced symmetry Sq=-q+G has still some problem: + currently disabled + * PHonon: effective charges eu + PAW were not accurate with pools; + effective charges eu + US PP + spin-orbit nonmagnetic were not + working in parallel. + * Bug fix for NC pseudos with GIPAW info, for upf version 2 only: + Pseudo local potential was incorrectly written and read. + * divide_class: wrong check for T_h + * PP: incorrect check in bands.f90 (v.5.0.2 only) + * CP wasn't working properly with USPP having distinct Q functions + for each value of l, due to the never ending l/l+1 problem + New in 5.0.2 version: * DFT+U with on-site occupations from pseudopotential projectors; --- a/Modules/read_upf_v2.f90 +++ b/Modules/read_upf_v2.f90 @@ -626,7 +626,7 @@ ! ! Read valence all-electron and pseudo orbitals and their labels - !EMINE + ! IF (upf%paw_as_gipaw) THEN !READ PAW DATA INSTEAD OF GIPAW upf%gipaw_wfs_nchannels = upf%nbeta @@ -646,8 +646,8 @@ ENDDO ALLOCATE ( upf%gipaw_vlocal_ae(upf%mesh) ) ALLOCATE ( upf%gipaw_vlocal_ps(upf%mesh) ) - upf%gipaw_vlocal_ae(:)= upf%vloc(:) - upf%gipaw_vlocal_ps(:)= upf%paw%ae_vloc(:) + upf%gipaw_vlocal_ae(:)= upf%paw%ae_vloc(:) + upf%gipaw_vlocal_ps(:)= upf%vloc(:) DO nb = 1,upf%gipaw_wfs_nchannels upf%gipaw_wfs_rcut(nb)=upf%rcut(nb) upf%gipaw_wfs_rcutus(nb)=upf%rcutus(nb) @@ -705,7 +705,7 @@ ALLOCATE ( upf%gipaw_vlocal_ps(upf%mesh) ) CALL iotk_scan_begin(u, 'PP_GIPAW_VLOCAL') CALL iotk_scan_dat(u, 'PP_GIPAW_VLOCAL_AE',upf%gipaw_vlocal_ae(:)) - CALL iotk_scan_dat(u, 'PP_GIPAW_VLOCAL_PS',upf%gipaw_vlocal_ae(:)) + CALL iotk_scan_dat(u, 'PP_GIPAW_VLOCAL_PS',upf%gipaw_vlocal_ps(:)) CALL iotk_scan_end(u, 'PP_GIPAW_VLOCAL') ENDIF --- a/Modules/write_upf_v2.f90 +++ b/Modules/write_upf_v2.f90 @@ -637,7 +637,7 @@ CALL iotk_write_dat(u, 'PP_GIPAW_VLOCAL_AE', & upf%gipaw_vlocal_ae(:), columns=4) CALL iotk_write_dat(u, 'PP_GIPAW_VLOCAL_PS', & - upf%gipaw_vlocal_ae(:), columns=4) + upf%gipaw_vlocal_ps(:), columns=4) CALL iotk_write_end(u, 'PP_GIPAW_VLOCAL') ! CALL iotk_write_end(u, 'PP_GIPAW') --- a/PP/src/bands.f90 +++ b/PP/src/bands.f90 @@ -101,21 +101,19 @@ IF ( npool > 1 .and..not.(lsym.or.no_overlap)) CALL errore('bands', & 'pools not implemented',npool) - - IF (gamma_only) CALL errore('bands','gamma_only case not implemented',1) ! ! Now allocate space for pwscf variables, read and check them. ! CALL read_file() - + ! + IF (gamma_only) CALL errore('bands','gamma_only case not implemented',1) IF (nproc_pool /= nproc_pool_file .and. .not. twfcollect) & CALL errore('bands',& 'pw.x run with a different number of procs/pools. Use wf_collect=.true.',1) - IF (two_fermi_energies.or.i_cons /= 0) & CALL errore('bands',& 'The bands code with constrained magnetization has not been tested',1) - + ! CALL openfil_pp() ! IF (lsym) no_overlap=.true. --- a/PW/src/divide_class.f90 +++ b/PW/src/divide_class.f90 @@ -720,7 +720,7 @@ ! ! T_h ! - IF (nclass /= 4) CALL errore('divide_class','Wrong classes for T_h',1) + IF (nclass /= 8) CALL errore('divide_class','Wrong classes for T_h',1) DO iclass=2,nclass ts=tipo_sym(smat(1,1,elem(1,iclass))) IF (ts==3) THEN --- a/PW/src/make.depend +++ b/PW/src/make.depend @@ -837,6 +837,7 @@ makov_payne.o : ../../Modules/constants.o makov_payne.o : ../../Modules/control_flags.o makov_payne.o : ../../Modules/fft_base.o +makov_payne.o : ../../Modules/fft_interfaces.o makov_payne.o : ../../Modules/io_files.o makov_payne.o : ../../Modules/io_global.o makov_payne.o : ../../Modules/ions_base.o --- a/PW/src/pw_restart.f90 +++ b/PW/src/pw_restart.f90 @@ -30,7 +30,7 @@ USE io_files, ONLY : tmp_dir, prefix, iunpun, xmlpun, delete_if_present, & qexml_version, qexml_version_init, pseudo_dir USE io_global, ONLY : ionode, ionode_id - USE mp_global, ONLY : my_pool_id, intra_image_comm, intra_pool_comm, & + USE mp_global, ONLY : my_pool_id, intra_pool_comm, & my_bgrp_id, intra_image_comm, intra_bgrp_comm, mpime USE mp, ONLY : mp_bcast, mp_sum, mp_max USE parser, ONLY : version_compare @@ -978,7 +978,9 @@ ! ! ... look for an empty unit ! - CALL iotk_free_unit( iunout, ierr ) + IF (ionode) CALL iotk_free_unit( iunout, ierr ) + + CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'pw_readfile', & 'no free units to read wavefunctions', ierr ) @@ -1423,7 +1425,7 @@ IF ( .NOT. found2) nproc_pot_file=1 ! compatibility CALL iotk_scan_dat( iunpun, "NUMBER_OF_PROCESSORS_PER_BAND_GROUP", & nproc_bgrp_file, FOUND=found2 ) - IF ( .NOT. found2) nproc_bgrp_file=1 ! compatibility + IF ( .NOT. found2) nproc_bgrp_file=nproc_pool_file ! compatibility CALL iotk_scan_dat( iunpun, & "NUMBER_OF_PROCESSORS_PER_DIAGONALIZATION", & nproc_ortho_file, FOUND=found2 ) @@ -2303,24 +2305,23 @@ IF ( lda_plus_u ) THEN ! CALL iotk_scan_dat( iunpun, "NUMBER_OF_SPECIES", nsp_ ) - ! - CALL iotk_scan_dat( iunpun, "LDA_PLUS_U_KIND", lda_plus_u_kind ) - ! - CALL iotk_scan_dat( iunpun, "U_PROJECTION_TYPE", U_projection ) - ! CALL iotk_scan_dat( iunpun, "HUBBARD_LMAX", Hubbard_lmax ) - ! CALL iotk_scan_dat( iunpun, "HUBBARD_L", Hubbard_l(1:nsp_) ) - ! CALL iotk_scan_dat( iunpun, "HUBBARD_U", Hubbard_U(1:nsp_) ) - ! + CALL iotk_scan_dat( iunpun, "HUBBARD_ALPHA", Hubbard_alpha(1:nsp_) ) + CALL iotk_scan_dat( iunpun, "U_PROJECTION_TYPE", U_projection, & + FOUND = found ) + IF ( .NOT. found ) U_projection='atomic' ! compatibility + ! + CALL iotk_scan_dat( iunpun, "LDA_PLUS_U_KIND", lda_plus_u_kind, & + FOUND = found ) + IF ( .NOT. found ) THEN + lda_plus_u_kind = 0 ! compatibility + ELSE CALL iotk_scan_dat( iunpun, "HUBBARD_J", Hubbard_J(1:3,1:nsp_) ) - ! CALL iotk_scan_dat( iunpun, "HUBBARD_J0", Hubbard_J0(1:nsp_) ) - ! - CALL iotk_scan_dat( iunpun, "HUBBARD_ALPHA", Hubbard_alpha(1:nsp_) ) - ! CALL iotk_scan_dat( iunpun, "HUBBARD_BETA", Hubbard_beta(1:nsp_) ) + END IF ! END IF --- a/Modules/xml_io_base.f90 +++ b/Modules/xml_io_base.f90 @@ -1255,24 +1255,15 @@ ' variables for LDA+U not present', 1 ) ! CALL iotk_write_dat( iunpun, "NUMBER_OF_SPECIES", nsp ) - ! - CALL iotk_write_dat( iunpun, "LDA_PLUS_U_KIND", lda_plus_u_kind ) - ! - CALL iotk_write_dat( iunpun, "U_PROJECTION_TYPE", trim(U_projection) ) - ! CALL iotk_write_dat( iunpun, "HUBBARD_LMAX", Hubbard_lmax ) - ! - CALL iotk_write_dat( iunpun, "HUBBARD_L", & - Hubbard_l(1:nsp) ) - ! + CALL iotk_write_dat( iunpun, "HUBBARD_L", Hubbard_l(1:nsp) ) CALL iotk_write_dat( iunpun, "HUBBARD_U", Hubbard_U(1:nsp) ) + CALL iotk_write_dat( iunpun, "HUBBARD_ALPHA", Hubbard_alpha(1:nsp) ) + CALL iotk_write_dat( iunpun, "U_PROJECTION_TYPE", trim(U_projection) ) ! + CALL iotk_write_dat( iunpun, "LDA_PLUS_U_KIND", lda_plus_u_kind ) CALL iotk_write_dat( iunpun, "HUBBARD_J", Hubbard_J(1:3,1:nsp), COLUMNS = 3 ) - ! CALL iotk_write_dat( iunpun, "HUBBARD_J0", Hubbard_J0(1:nsp) ) - ! - CALL iotk_write_dat( iunpun, "HUBBARD_ALPHA", Hubbard_alpha(1:nsp) ) - ! CALL iotk_write_dat( iunpun, "HUBBARD_BETA", Hubbard_beta(1:nsp) ) ! END IF --- a/Modules/version.f90 +++ b/Modules/version.f90 @@ -13,6 +13,6 @@ SAVE ! CHARACTER (LEN=6) :: version_number = '5.0.2' - CHARACTER (LEN=12) :: svn_revision = '9392' + CHARACTER (LEN=12) :: svn_revision = '9656' ! END MODULE global_version --- a/PHonon/Gamma/make.depend +++ b/PHonon/Gamma/make.depend @@ -12,11 +12,13 @@ a_h.o : ../../PW/src/scf_mod.o a_h.o : cgcom.o cg_readin.o : ../../Modules/control_flags.o +cg_readin.o : ../../Modules/fft_base.o cg_readin.o : ../../Modules/io_files.o cg_readin.o : ../../Modules/io_global.o cg_readin.o : ../../Modules/ions_base.o cg_readin.o : ../../Modules/kind.o cg_readin.o : ../../Modules/mp.o +cg_readin.o : ../../Modules/mp_global.o cg_readin.o : ../../Modules/noncol.o cg_readin.o : ../../Modules/uspp.o cg_readin.o : ../../PW/src/pwcom.o --- a/PHonon/PH/addnlcc_zstar_eu_us.f90 +++ b/PHonon/PH/addnlcc_zstar_eu_us.f90 @@ -14,10 +14,9 @@ USE funct, only : dft_is_gradient USE scf, only : rho, rho_core USE cell_base, ONLY : omega, alat - USE lsda_mod, ONLY : nspin USE gvect, ONLY : ngm, nl, g USE fft_base, ONLY : dfftp - USE noncollin_module, ONLY : nspin_lsda, nspin_gga + USE noncollin_module, ONLY : nspin_lsda, nspin_gga, nspin_mag USE efield_mod, ONLY : zstareu0 USE qpoint, ONLY : xq USE nlcc_ph, ONLY : nlcc_any @@ -30,7 +29,7 @@ IMPLICIT NONE - COMPLEX(DP) :: drhoscf (dfftp%nnr,nspin,3) + COMPLEX(DP) :: drhoscf (dfftp%nnr,nspin_mag,3) INTEGER :: nrtot, ipert, jpert, is, is1, irr, ir, mode, mode1 @@ -39,7 +38,7 @@ REAL(DP) :: fac COMPLEX(DP), DIMENSION(dfftp%nnr) :: drhoc - COMPLEX(DP), DIMENSION(dfftp%nnr,nspin) :: dvaux + COMPLEX(DP), DIMENSION(dfftp%nnr,nspin_mag) :: dvaux IF (.NOT.nlcc_any) RETURN @@ -64,8 +63,8 @@ rho%of_r(:,is) = rho%of_r(:,is) + fac * rho_core END DO - DO is = 1, nspin - DO is1 = 1, nspin + DO is = 1, nspin_mag + DO is1 = 1, nspin_mag DO ir = 1, dfftp%nnr dvaux (ir, is) = dvaux (ir, is) + & dmuxc (ir, is, is1) * & @@ -81,7 +80,7 @@ IF ( dft_is_gradient() ) & CALL dgradcorr (rho%of_r, grho, & dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, drhoscf (1,1,ipert),& - dfftp%nnr, nspin, nspin_gga, nl, ngm, g, alat, dvaux) + dfftp%nnr, nspin_mag, nspin_gga, nl, ngm, g, alat, dvaux) DO is = 1, nspin_lsda rho%of_r(:,is) = rho%of_r(:,is) - fac * rho_core --- a/PHonon/PH/make.depend +++ b/PHonon/PH/make.depend @@ -74,7 +74,6 @@ addnlcc_zstar_eu_us.o : ../../Modules/mp_global.o addnlcc_zstar_eu_us.o : ../../Modules/noncol.o addnlcc_zstar_eu_us.o : ../../Modules/recvec.o -addnlcc_zstar_eu_us.o : ../../PW/src/pwcom.o addnlcc_zstar_eu_us.o : ../../PW/src/scf_mod.o addnlcc_zstar_eu_us.o : phcom.o addusdbec.o : ../../Modules/becmod.o @@ -225,7 +224,6 @@ close_phq.o : ../../Modules/control_flags.o close_phq.o : ../../Modules/io_files.o close_phq.o : ../../Modules/io_global.o -close_phq.o : ../../Modules/mp_global.o close_phq.o : ../../Modules/paw_variables.o close_phq.o : ../../Modules/uspp.o close_phq.o : elph.o @@ -1159,6 +1157,12 @@ rigid.o : ../../Modules/kind.o rotate_and_add_dyn.o : ../../Modules/constants.o rotate_and_add_dyn.o : ../../Modules/kind.o +rotate_dvscf_star.o : ../../Modules/cell_base.o +rotate_dvscf_star.o : ../../Modules/ions_base.o +rotate_dvscf_star.o : ../../Modules/kind.o +rotate_dvscf_star.o : ../../PW/src/symm_base.o +rotate_dvscf_star.o : dfile_star.o +rotate_dvscf_star.o : phcom.o run_pwscf.o : ../../Modules/control_flags.o run_pwscf.o : ../../Modules/io_files.o run_pwscf.o : ../../PW/src/pwcom.o @@ -1343,6 +1347,8 @@ solve_linter.o : write_rec.o star_q.o : ../../Modules/io_global.o star_q.o : ../../Modules/kind.o +stop_ph.o : ../../Modules/environment.o +stop_ph.o : ../../Modules/image_io_routines.o stop_ph.o : ../../Modules/kind.o stop_ph.o : ../../Modules/mp_global.o summarize.o : ../../Modules/cell_base.o --- a/PHonon/PH/phq_readin.f90 +++ b/PHonon/PH/phq_readin.f90 @@ -55,7 +55,7 @@ nimage, my_image_id, & nproc_image_file, nproc_image, npool, & get_ntask_groups, ntask_groups_file, & - nproc_bgrp_file + nbgrp USE paw_variables, ONLY : okpaw USE ramanm, ONLY : eth_rps, eth_ns, lraman, elop, dek USE freq_ph, ONLY : fpol, fiu, nfs, nfsmax @@ -482,7 +482,7 @@ IF (get_ntask_groups() > 1) & CALL errore('phq_readin','task_groups not available in phonon',1) - IF (nproc_bgrp_file /= nproc_pool_file) & + IF (nbgrp > 1) & CALL errore('phq_readin','band parallelization not available in phonon',1) IF (elph.and.nimage>1) CALL errore('phq_readin',& --- a/PHonon/PH/sgam_ph.f90 +++ b/PHonon/PH/sgam_ph.f90 @@ -161,7 +161,8 @@ sym(irot) = sym(irot) .and. (abs(raq(ipol)-aq(ipol)) < 1.0d-5) enddo endif - if (.not.minus_q) then +! if (.not.minus_q) then + if (sym(irot).and..not.minus_q) then raq = - raq minus_q = eqvect (raq, aq, zero, accep) endif --- a/PHonon/PH/solve_linter.f90 +++ b/PHonon/PH/solve_linter.f90 @@ -159,8 +159,12 @@ ! restart from Phonon calculation IF (okpaw) THEN CALL read_rec(dr2, iter0, npe, dvscfin, dvscfins, drhoscfh, dbecsum) - CALL setmixout(npe*dfftp%nnr*nspin_mag,(nhm*(nhm+1)*nat*nspin_mag*npe)/2, & - mixin, dvscfin, dbecsum, ndim, -1 ) + IF (convt) THEN + CALL PAW_dpotential(dbecsum,rho%bec,int3_paw,npe) + ELSE + CALL setmixout(npe*dfftp%nnr*nspin_mag,& + (nhm*(nhm+1)*nat*nspin_mag*npe)/2,mixin,dvscfin,dbecsum,ndim,-1) + ENDIF ELSE CALL read_rec(dr2, iter0, npe, dvscfin, dvscfins, drhoscfh) ENDIF --- a/PHonon/PH/write_eigenvectors.f90 +++ b/PHonon/PH/write_eigenvectors.f90 @@ -1,4 +1,10 @@ ! +! Copyright (C) 2012 Quantum ESPRESSO group +! This file is distributed under the terms of the +! GNU General Public License. See the file `License' +! in the root directory of the present distribution, +! or http://www.gnu.org/copyleft/gpl.txt . +! !----------------------------------------------------------------------- subroutine write_eigenvectors (nat,ntyp,amass,ityp,q,w2,z,iout) !----------------------------------------------------------------------- @@ -16,6 +22,7 @@ ! local integer nat3, na, nta, ipol, i, j real(DP):: freq(3*nat) + complex(DP) :: z_(3*nat,3*nat) ! nat3=3*nat ! @@ -29,7 +36,7 @@ do na = 1,nat nta = ityp(na) do ipol = 1,3 - z((na-1)*3+ipol,i) = z((na-1)*3+ipol,i)* sqrt(amu_ry*amass(nta)) + z_((na-1)*3+ipol,i) = z((na-1)*3+ipol,i)* sqrt(amu_ry*amass(nta)) end do end do end do @@ -40,7 +47,7 @@ if (w2(i) < 0.0) freq(i) = -freq(i) write (iout,9010) i, freq(i)*ry_to_thz, freq(i)*ry_to_cmm1 do na = 1,nat - write (iout,9020) (z((na-1)*3+ipol,i),ipol=1,3) + write (iout,9020) (z_((na-1)*3+ipol,i),ipol=1,3) end do ! end do --- a/PHonon/PH/zstar_eu_us.f90 +++ b/PHonon/PH/zstar_eu_us.f90 @@ -38,7 +38,7 @@ USE nlcc_ph, ONLY : nlcc_any USE units_ph, ONLY : lrdwf, iucom, lrcom, lrebar, iuebar, lrdrhous, & iudrhous, iudwf, lrwfc, iuwfc - USE mp_global, ONLY : nproc_pool + USE mp_global, ONLY : nproc_pool, npool ! implicit none @@ -66,8 +66,8 @@ #endif ! auxiliary space for - allocate (dvscf( dfftp%nnr , nspin, 3)) - allocate (dbecsum( nhm*(nhm+1)/2, nat, nspin, 3)) + allocate (dvscf( dfftp%nnr , nspin_mag, 3)) + allocate (dbecsum( nhm*(nhm+1)/2, nat, nspin_mag, 3)) if (noncolin) allocate (dbecsum_nc( nhm, nhm, nat, nspin, 3)) allocate (aux1( dffts%nnr)) allocate (pdsp(nbnd,nbnd)) @@ -118,7 +118,7 @@ #endif if (doublegrid) then - do is = 1, nspin + do is = 1, nspin_mag do ipol = 1, 3 call cinterpolate(dvscf(1,is,ipol),dvscf(1,is,ipol), 1) end do @@ -165,7 +165,7 @@ ! potenial ! imode0 = 0 - allocate(drhoscfh(dfftp%nnr,nspin)) + allocate(drhoscfh(dfftp%nnr,nspin_mag)) do irr = 1, nirr npe = npert(irr) do imode = 1, npe @@ -267,7 +267,7 @@ fact=1.0_DP #ifdef __MPI - fact=1.0_DP/nproc_pool + fact=1.0_DP/nproc_pool/npool #endif IF (okpaw) THEN imode0 = 0 debian/patches/testsuite_ignore_errors.patch0000664000000000000000000000112712244431732016633 0ustar Author: Michael Banck Description: Ignore if a test fails to not FTBFS. --- a/PW/tests/check-pw.x.j +++ b/PW/tests/check-pw.x.j @@ -250,7 +250,7 @@ $ECHO "FAILED with error condition!" $ECHO "Input: $name.in, Output: $name.out, Reference: $name.ref" $ECHO "Aborting" - exit 1 + #exit 1 fi # cd $TESTDIR @@ -284,7 +284,7 @@ $ECHO "FAILED with error condition!" $ECHO "Input: $name.in$n, Output: $name.out$n, Reference: $name.ref$n" $ECHO "Aborting" - exit 1 + #exit 1 fi # cd $TESTDIR debian/patches/series0000664000000000000000000000031212250635216012032 0ustar pseudopotential_dir.patch testsuite_ignore_errors.patch testsuite_pseudopotentials.patch subversion_fixes.patch testsuite_skip_vdw_tests.patch testsuite_echo_cp_subtests.patch fftw_i386_unaligned.patch debian/patches/fftw_i386_unaligned.patch0000664000000000000000000001512612250664325015417 0ustar Index: espresso-5.0.2/install/make.sys.in =================================================================== --- espresso-5.0.2.orig/install/make.sys.in 2013-12-07 19:27:44.680073289 +0100 +++ espresso-5.0.2/install/make.sys.in 2013-12-07 19:28:25.532284892 +0100 @@ -31,7 +31,7 @@ # With the exception of IBM xlf, FDFLAGS = $(DFLAGS) # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas -MANUAL_DFLAGS = +MANUAL_DFLAGS = $(FFTW_FORCE_ALIGN) DFLAGS = @dflags@ $(MANUAL_DFLAGS) FDFLAGS = @fdflags@ Index: espresso-5.0.2/Modules/fft_scalar.f90 =================================================================== --- espresso-5.0.2.orig/Modules/fft_scalar.f90 2013-12-07 19:28:08.076194433 +0100 +++ espresso-5.0.2/Modules/fft_scalar.f90 2013-12-07 19:28:25.532284892 +0100 @@ -57,11 +57,20 @@ #elif defined __FFTW3 - ! Only FFTW_ESTIMATE is actually used - -#define FFTW_MEASURE 0 +#define FFTW_MEASURE 0 +#define FFTW_UNALIGNED 2 #define FFTW_ESTIMATE 64 +#if defined _FFTW_FORCE_UNALIGNED + +#define FFTW_PLAN_TYPE FFTW_UNALIGNED + FFTW_ESTIMATE + +#else + +#define FFTW_PLAN_TYPE FFTW_ESTIMATE + +#endif + #endif #if defined __FFTW @@ -218,10 +227,10 @@ IF( bw_planz( icurrent) /= 0 ) CALL dfftw_destroy_plan( bw_planz( icurrent) ) idir = -1 CALL dfftw_plan_many_dft( fw_planz( icurrent), 1, nz, nsl, c, & - (/SIZE(c)/), 1, ldz, cout, (/SIZE(cout)/), 1, ldz, idir, FFTW_ESTIMATE) + (/SIZE(c)/), 1, ldz, cout, (/SIZE(cout)/), 1, ldz, idir, FFTW_PLAN_TYPE) idir = 1 CALL dfftw_plan_many_dft( bw_planz( icurrent), 1, nz, nsl, c, & - (/SIZE(c)/), 1, ldz, cout, (/SIZE(cout)/), 1, ldz, idir, FFTW_ESTIMATE) + (/SIZE(c)/), 1, ldz, cout, (/SIZE(cout)/), 1, ldz, idir, FFTW_PLAN_TYPE) #elif defined __ESSL || defined __LINUX_ESSL @@ -540,33 +549,33 @@ idir = -1 CALL dfftw_plan_many_dft( fw_plan(2,icurrent), 1, ny, 1, r(1:), & (/ldx*ldy/), ldx, 1, r(1:), (/ldx*ldy/), ldx, 1, idir, & - FFTW_ESTIMATE) + FFTW_PLAN_TYPE) idir = 1 CALL dfftw_plan_many_dft( bw_plan(2,icurrent), 1, ny, 1, r(1:), & (/ldx*ldy/), ldx, 1, r(1:), (/ldx*ldy/), ldx, 1, idir, & - FFTW_ESTIMATE) + FFTW_PLAN_TYPE) IF( fw_plan(1,icurrent) /= 0 ) CALL dfftw_destroy_plan( fw_plan(1,icurrent) ) IF( bw_plan(1,icurrent) /= 0 ) CALL dfftw_destroy_plan( bw_plan(1,icurrent) ) idir = -1 CALL dfftw_plan_many_dft( fw_plan(1,icurrent), 1, nx, ny, r(1:), & (/ldx*ldy/), 1, ldx, r(1:), (/ldx*ldy/), 1, ldx, idir, & - FFTW_ESTIMATE) + FFTW_PLAN_TYPE) idir = 1 CALL dfftw_plan_many_dft( bw_plan(1,icurrent), 1, nx, ny, r(1:), & (/ldx*ldy/), 1, ldx, r(1:), (/ldx*ldy/), 1, ldx, idir, & - FFTW_ESTIMATE) + FFTW_PLAN_TYPE) ELSE IF( fw_plan( 1, icurrent) /= 0 ) CALL dfftw_destroy_plan( fw_plan( 1, icurrent) ) IF( bw_plan( 1, icurrent) /= 0 ) CALL dfftw_destroy_plan( bw_plan( 1, icurrent) ) idir = -1 CALL dfftw_plan_many_dft( fw_plan( 1, icurrent), 2, (/nx, ny/), nzl,& r(1:), (/nx, ny/), 1, nx*ny, r(1:), (/nx, ny/), 1, nx*ny, idir,& - FFTW_ESTIMATE) + FFTW_PLAN_TYPE) idir = 1 CALL dfftw_plan_many_dft( bw_plan( 1, icurrent), 2, (/nx, ny/), nzl,& r(1:), (/nx, ny/), 1, nx*ny, r(1:), (/nx, ny/), 1, nx*ny, idir,& - FFTW_ESTIMATE) + FFTW_PLAN_TYPE) END IF #elif defined __ESSL || defined __LINUX_ESSL @@ -1149,10 +1158,10 @@ IF( bw_plan(icurrent) /= 0 ) CALL dfftw_destroy_plan( bw_plan(icurrent) ) idir = -1 CALL dfftw_plan_dft_3d ( fw_plan(icurrent), nx, ny, nz, f(1:), & - f(1:), idir, FFTW_ESTIMATE) + f(1:), idir, FFTW_PLAN_TYPE) idir = 1 CALL dfftw_plan_dft_3d ( bw_plan(icurrent), nx, ny, nz, f(1:), & - f(1:), idir, FFTW_ESTIMATE) + f(1:), idir, FFTW_PLAN_TYPE) #elif defined __ESSL || defined __LINUX_ESSL @@ -1425,27 +1434,27 @@ idir = -1 CALL dfftw_plan_many_dft( fw_plan( 1, icurrent), & 1, nx, 1, f(1:), (/ldx, ldy, ldz/), 1, ldx, & - f(1:), (/ldx, ldy, ldz/), 1, ldx, idir, FFTW_ESTIMATE) + f(1:), (/ldx, ldy, ldz/), 1, ldx, idir, FFTW_PLAN_TYPE) idir = 1 CALL dfftw_plan_many_dft( bw_plan( 1, icurrent), & 1, nx, 1, f(1:), (/ldx, ldy, ldz/), 1, ldx, & - f(1:), (/ldx, ldy, ldz/), 1, ldx, idir, FFTW_ESTIMATE) + f(1:), (/ldx, ldy, ldz/), 1, ldx, idir, FFTW_PLAN_TYPE) idir = -1 CALL dfftw_plan_many_dft( fw_plan( 2, icurrent), & 1, ny, nx, f(1:), (/ldx, ldy, ldz/), ldx, 1, & - f(1:), (/ldx, ldy, ldz/), ldx, 1, idir, FFTW_ESTIMATE) + f(1:), (/ldx, ldy, ldz/), ldx, 1, idir, FFTW_PLAN_TYPE) idir = 1 CALL dfftw_plan_many_dft( bw_plan( 2, icurrent), & 1, ny, nx, f(1:), (/ldx, ldy, ldz/), ldx, 1, & - f(1:), (/ldx, ldy, ldz/), ldx, 1, idir, FFTW_ESTIMATE) + f(1:), (/ldx, ldy, ldz/), ldx, 1, idir, FFTW_PLAN_TYPE) idir = -1 CALL dfftw_plan_many_dft( fw_plan( 3, icurrent), & 1, nz, nx*ny, f(1:), (/ldx, ldy, ldz/), ldx*ldy, 1, & - f(1:), (/ldx, ldy, ldz/), ldx*ldy, 1, idir, FFTW_ESTIMATE) + f(1:), (/ldx, ldy, ldz/), ldx*ldy, 1, idir, FFTW_PLAN_TYPE) idir = 1 CALL dfftw_plan_many_dft( bw_plan( 3, icurrent), & 1, nz, nx*ny, f(1:), (/ldx, ldy, ldz/), ldx*ldy, 1, & - f(1:), (/ldx, ldy, ldz/), ldx*ldy, 1, idir, FFTW_ESTIMATE) + f(1:), (/ldx, ldy, ldz/), ldx*ldy, 1, idir, FFTW_PLAN_TYPE) #elif defined __ESSL || defined __LINUX_ESSL ! @@ -1735,13 +1744,13 @@ call dfftw_destroy_plan(bw_planz(icurrent)) call dfftw_plan_many_dft( bw_planz(icurrent), 1, nz, ldx*ldy, & f(1:), (/SIZE(f)/), ldx*ldy, 1, f(1:), (/SIZE(f)/), ldx*ldy, 1, & - 1, FFTW_ESTIMATE ) + 1, FFTW_PLAN_TYPE ) if ( bw_planxy(icurrent) /= 0 ) & call dfftw_destroy_plan(bw_planxy(icurrent)) call dfftw_plan_many_dft( bw_planxy(icurrent), 2, (/nx, ny/), nplanes,& f(nstart:), (/ldx, ldy/), 1, ldx*ldy, f(nstart:), (/ldx, ldy/), & - 1, ldx*ldy, 1, FFTW_ESTIMATE ) + 1, ldx*ldy, 1, FFTW_PLAN_TYPE ) #elif defined __ESSL || defined __LINUX_ESSL debian/patches/testsuite_skip_vdw_tests.patch0000664000000000000000000000057712246747271017046 0ustar --- ./PW/tests/check-pw.x.j.orig 2013-12-01 23:39:29.261885782 +0100 +++ ./PW/tests/check-pw.x.j 2013-12-01 23:45:08.051628994 +0100 @@ -238,7 +238,9 @@ do name=`basename $file .in` get_pp $name - get_kernel $name + if test "$name" = "vdw1" || test "$name" = "vdw2" ; then + continue + fi $ECHO "Checking $name...\c" ### # run the code in the scratch directory debian/patches/testsuite_pseudopotentials.patch0000664000000000000000012741577312244431731017407 0ustar Author: Paolo Giannozzi Origin: http://www.quantum-espresso.org/wp-content/uploads/upf_files/ Description: Add more testfiles. Upstream gets then during build process using wget, which is not allowed in Debian. --- /dev/null +++ b/pseudo/Al.pz-vbc.UPF @@ -0,0 +1,397 @@ + +Generated using ld1 code +Author: P. Giannozzi Generation date: 1988 +Info: Al LDA 3s2 3p1 VonBarth-Car (3s1 3p1 3d0 for l=2 local part) + 0 The Pseudo was generated with a Non-Relativistic Calculation + 0.00000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 +3P 0 1 1.00 0.00000000000 0.00000000000 0.00000000000 + + + + + 0 Version Number + Al Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction + SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 3.00000000000 Z valence + 0.00000000000 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 1 Max angular momentum component + 171 Number of points in mesh + 2 2 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 3S 0 2.00 + 3P 1 1.00 + + + + + + 1.40889529913E-03 1.49976123912E-03 1.59648752875E-03 1.69945212808E-03 + 1.80905737354E-03 1.92573155000E-03 2.04993056434E-03 2.18213972690E-03 + 2.32287564787E-03 2.47268825591E-03 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Gonze et al Generation date: 1990 +Info: As BHS modified for use as KB with l=2 as local part + 1 The Pseudo was generated with a Scalar-Relativistic Calculation + 0.00000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +4S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 +4P 0 1 3.00 0.00000000000 0.00000000000 0.00000000000 + + + + + 0 Version Number + As Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction + SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 5.00000000000 Z valence + 0.00000000000 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 1 Max angular momentum component + 525 Number of points in mesh + 2 2 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 4S 0 2.00 + 4P 1 3.00 + + + + + + 2.04180212093E-04 2.09349058771E-04 2.14648755426E-04 2.20082614540E-04 + 2.25654032452E-04 2.31366491481E-04 2.37223562098E-04 2.43228905163E-04 + 2.49386274213E-04 2.55699517802E-04 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1.65193424849E-01 1.92979702579E-01 + 2.21842779031E-01 2.51721225752E-01 2.82539015712E-01 3.14204243067E-01 + 3.46607829627E-01 3.79622231612E-01 4.13100170252E-01 4.46873406754E-01 + 4.80751592913E-01 5.14521228040E-01 5.47944762266E-01 5.80759888665E-01 + 6.12679075157E-01 6.43389391602E-01 6.72552694358E-01 6.99806239687E-01 + 7.24763798128E-01 7.47017356232E-01 7.66139490667E-01 7.81686509105E-01 + 7.93202454546E-01 8.00224071754E-01 8.02286834265E-01 7.98932127514E-01 + 7.89715675591E-01 7.74217287861E-01 7.52051983318E-01 7.22882525534E-01 + 6.86433367734E-01 6.42505963702E-01 5.90995344174E-01 5.31907792428E-01 + 4.65379366211E-01 3.91694915169E-01 3.11307125625E-01 2.24854986201E-01 + 1.33180913628E-01 3.73456034975E-02 -6.13605233385E-02 -1.61410608320E-01 + -2.61040927092E-01 -3.58258502086E-01 -4.50858719034E-01 -5.36455079540E-01 + -6.12523344304E-01 -6.76462360278E-01 -7.25673790737E-01 -7.57662720911E-01 + -7.70160655202E-01 -7.61271662436E-01 -7.29641308727E-01 -6.74646430189E-01 + -5.96601653026E-01 -4.96975759364E-01 -3.78607415855E-01 -2.45905360449E-01 + -1.05012814809E-01 3.60902990527E-02 1.67580684109E-01 2.77921216311E-01 + 3.54174535488E-01 3.82554436366E-01 3.49271950358E-01 2.41730848085E-01 + 5.01162160420E-02 -2.30605677483E-01 -5.98305401225E-01 -1.04103586162E+00 + -1.53434355770E+00 -2.03898229493E+00 -2.49976372726E+00 -2.84671673271E+00 + -3.00036118149E+00 -2.88381537214E+00 -2.44521121055E+00 -1.69775121893E+00 + -7.80420357066E-01 -9.41253111710E-02 8.27019583695E-03 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 6 Number of nonzero Dij + 1 1 -1.44171806816E+00 + 1 2 6.75909299288E+00 + 2 2 -7.47256743800E+00 + 3 3 3.37063862240E+01 + 3 4 -2.71058442752E+01 + 4 4 2.15532698148E+01 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 8.00000000000E-01 + 2 8.00000000000E-01 + 3 8.00000000000E-01 + + 1 1 0 i j (l(j)) + -6.12013833402E-01 Q_int + 0.00000000000E+00 -8.77389752088E-10 -3.56980638469E-09 -8.17033916555E-09 + -1.47758085139E-08 -2.34869035618E-08 -3.44083246107E-08 -4.76489306545E-08 + -6.33218921474E-08 -8.15448491984E-08 -1.02440075384E-07 -1.26134647373E-07 + -1.52760620573E-07 -1.82455210998E-07 -2.15360983587E-07 -2.51626047186E-07 + -2.91404256444E-07 -3.34855420843E-07 -3.82145521128E-07 -4.33446933384E-07 + -4.88938661040E-07 -5.48806575058E-07 -6.13243662615E-07 -6.82450284552E-07 + -7.56634441910E-07 -8.36012051870E-07 -9.20807233412E-07 -1.01125260305E-06 + -1.10758958097E-06 -1.21006870799E-06 -1.31894997358E-06 -1.43450315557E-06 + -1.55700817166E-06 -1.68675544339E-06 -1.82404627286E-06 -1.96919323270E-06 + -2.12252056973E-06 -2.28436462281E-06 -2.45507425535E-06 -2.63501130297E-06 + -2.82455103693E-06 -3.02408264375E-06 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+ --- /dev/null +++ b/pseudo/C.tpss-mt.UPF @@ -0,0 +1,3458 @@ + +Generated using modified version of ld1 code for metaGGA +Author: Xiaofei Wang/Carlo Sbraccia Generation date: 2005 +Info: automatically converted from PWSCF format + 0 The Pseudo was generated with a Non-Relativistic Calculation +nl pn l occ Rcut Rcut US E pseu +2S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 +2P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 + + + + + 0 Version Number + C Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction + SLA PW TPSS TPSS META Exchange-Correlation functional + 4.00000000000 Z valence + 0.00000000000 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 0 Max angular momentum component + 1983 Number of points in mesh + 2 1 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 2S 0 2.00 + 2P 1 2.00 + + + + + + 4.13125362778E-04 4.15611566106E-04 4.18112731495E-04 4.20628948988E-04 + 4.23160309168E-04 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0.00000000000E+00 0.00000000000E+00 + --- /dev/null +++ b/pseudo/Cu.pbe-kjpaw.UPF @@ -0,0 +1,18870 @@ + + + Generated using "atomic" code by A. Dal Corso (espresso distribution) + Author: "Lorenzo Paulatto" /paulatto@sissa.it/ + Generation date: 15Apr2008 + Pseudopotential type: PAW + Element: Cu + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 47. Ry + Suggested minimum cutoff for charge density: 189. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + L component and cutoff radius for Local Potential: 1 2.2000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 3D 3 2 10.00 2.000 2.100 -0.370325 + 4S 1 0 1.00 2.000 2.100 -0.338808 + 4P 2 1 0.00 2.000 2.300 -0.051247 + + + + + + + + 3.144420570877642E-005 3.183972512651801E-005 3.224021956608904E-005 3.264575160556048E-005 + 3.305638461013862E-005 3.347218274206582E-005 3.389321097064616E-005 3.431953508239694E-005 + 3.475122169132795E-005 3.518833824935016E-005 3.563095305681507E-005 3.607913527318685E-005 + 3.653295492784862E-005 3.699248293104472E-005 3.745779108496062E-005 3.792895209494201E-005 + 3.840603958085529E-005 3.888912808859077E-005 3.937829310171060E-005 3.987361105324337E-005 + 4.037515933762670E-005 4.088301632280044E-005 4.139726136245175E-005 4.191797480841430E-005 + 4.244523802322348E-005 4.297913339282930E-005 4.351974433946946E-005 4.406715533470429E-005 + 4.462145191261545E-005 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1.57541192471E+00 1.80903752740E+00 2.03170564507E+00 2.24296992445E+00 + 2.44243113117E+00 2.62973962511E+00 2.80459730931E+00 2.96675897519E+00 + 3.11603294737E+00 3.25228095014E+00 3.37541711776E+00 3.48540607138E+00 + 3.58226000966E+00 3.66603477020E+00 3.73682483784E+00 3.79475731324E+00 + 3.83998488121E+00 3.87267786441E+00 3.89301549649E+00 3.90117660740E+00 + 3.89732998111E+00 3.88162471374E+00 3.85418099176E+00 3.81508179414E+00 + 3.76436610732E+00 3.70202435129E+00 3.62799679224E+00 3.54217581200E+00 + 3.44441296341E+00 3.33453180324E+00 3.21234748750E+00 3.07769410332E+00 + 2.93046060785E+00 2.77063608871E+00 2.59836480671E+00 2.41401113216E+00 + 2.21823400889E+00 2.01206999392E+00 1.79702319640E+00 1.57515959693E+00 + 1.34920229613E+00 1.12262323163E+00 8.99725865782E-01 6.85712580443E-01 + 4.86728147776E-01 3.09882726004E-01 1.63158561644E-01 5.58357104335E-02 + -4.75606939738E-03 3.94613397744E-04 -3.14318060406E-05 2.34737256170E-06 + -1.55809273046E-07 7.77638310396E-09 -4.37545411422E-11 -1.23175840856E-10 + 9.84181154483E-11 -2.83626676061E-11 -1.62729368792E-11 + + + 4 Number of nonzero Dij + 1 1 -2.16044703699E+00 + 1 2 -2.88822367698E+00 + 2 2 -3.86275265169E+00 + 3 3 1.00699958908E-02 + + + 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + 1 1 2 i j (l(j)) + 7.95928001607E-01 Q_int + 3.10286651040E-22 3.39507673445E-22 3.71480564616E-22 4.06464479809E-22 + 4.44742980044E-22 4.86626330492E-22 5.32454015323E-22 5.82597489384E-22 + 6.37463189015E-22 6.97495826401E-22 7.63181994179E-22 8.35054109494E-22 + 9.13694729492E-22 9.99741273214E-22 1.09389118818E-21 1.19690760352E-21 + 1.30962551551E-21 1.43295855559E-21 1.56790639576E-21 1.71556285143E-21 + 1.87712474727E-21 2.05390161806E-21 2.24732632304E-21 2.45896665996E-21 + 2.69053807276E-21 2.94391755608E-21 3.22115886915E-21 3.52450918251E-21 + 3.85642729232E-21 4.21960355009E-21 4.61698166923E-21 5.05178258520E-21 + 5.52753056272E-21 6.04808176157E-21 6.61765549255E-21 7.24086841698E-21 + 7.92277196690E-21 8.66889328923E-21 9.48528004594E-21 1.03785494331E-20 + 1.13559418165E-20 1.24253794178E-20 1.35955305284E-20 1.48758797694E-20 + 1.62768049693E-20 1.78096612809E-20 1.94868732201E-20 2.13220353726E-20 + 2.33300225840E-20 2.55271105277E-20 2.79311076263E-20 3.05614993978E-20 + 3.34396063943E-20 3.65887570150E-20 4.00344765939E-20 4.38046942944E-20 + 4.79299694882E-20 5.24437394528E-20 5.73825903967E-20 6.27865540072E-20 + 6.86994319259E-20 7.51691507813E-20 8.22481506561E-20 8.99938101388E-20 + 9.84689114031E-20 1.07742149087E-19 1.17888687094E-19 1.28990767833E-19 + 1.41138378827E-19 1.54429982109E-19 1.68973312297E-19 1.84886249836E-19 + 2.02297776473E-19 2.21349020711E-19 2.42194401726E-19 2.65002880997E-19 + 2.89959331825E-19 3.17266037810E-19 3.47144332457E-19 3.79836393181E-19 + 4.15607204271E-19 4.54746704705E-19 4.97572138240E-19 5.44430624816E-19 + 5.95701974127E-19 6.51801764147E-19 7.13184709578E-19 7.80348347527E-19 + 8.53837070265E-19 9.34246537776E-19 1.02222850585E-18 1.11849610887E-18 + 1.22382964008E-18 1.33908287621E-18 1.46518999773E-18 1.60317316083E-18 + 1.75415078240E-18 1.91934660538E-18 2.10009961766E-18 2.29787490528E-18 + 2.51427552753E-18 2.75105551049E-18 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7.18745701482E+01 + 7.21309724931E+01 7.13742634731E+01 6.95695371344E+01 6.67001782627E+01 + 6.27716031071E+01 5.78169652730E+01 5.19042994941E+01 4.51333738309E+01 + 3.76376615458E+01 2.95879641103E+01 2.11959928369E+01 1.27178205709E+01 + 4.45709850331E+00 -3.23208484922E+00 -9.94284764483E+00 -1.52137919025E+01 + -1.85284004755E+01 -1.93127974811E+01 -1.69607099910E+01 -1.06088655858E+01 + -1.34408061761E+00 1.36505020767E-01 -9.85899184130E-03 4.47800303026E-03 + 2.94446894525E-03 2.98085863338E-03 2.86449849646E-03 2.76548701053E-03 + 2.66698337646E-03 2.57060215296E-03 2.47613342348E-03 + + + 9 Number of nonzero Dij + 1 1 3.48374417658E-01 + 1 2 -3.47249130018E-01 + 2 2 3.45825983415E-01 + 3 3 7.63478688865E-02 + 3 4 1.14855504178E-01 + 4 4 1.72694473444E-01 + 5 5 2.92089445119E+00 + 5 6 2.26311305361E+00 + 6 6 1.75291696453E+00 + + + 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + 1 1 0 i j (l(j)) + -2.73191389576E-02 Q_int + 2.72280817303E-10 2.80573002643E-10 2.89117722618E-10 2.97922668055E-10 + 3.06995763997E-10 3.16345176844E-10 3.25979321697E-10 3.35906869937E-10 + 3.46136757027E-10 3.56678190556E-10 3.67540658524E-10 3.78733937886E-10 + 3.90268103348E-10 4.02153536436E-10 4.14400934844E-10 4.27021322054E-10 + 4.40026057267E-10 4.53426845621E-10 4.67235748731E-10 4.81465195539E-10 + 4.96127993508E-10 5.11237340145E-10 5.26806834880E-10 5.42850491309E-10 + 5.59382749805E-10 5.76418490514E-10 5.93973046753E-10 6.12062218805E-10 + 6.30702288145E-10 6.49910032092E-10 6.69702738910E-10 6.90098223370E-10 + 7.11114842784E-10 7.32771513524E-10 7.55087728056E-10 7.78083572475E-10 + 8.01779744592E-10 8.26197572559E-10 8.51359034066E-10 8.77286776126E-10 + 9.04004135452E-10 9.31535159469E-10 9.59904627953E-10 9.89138075338E-10 + 1.01926181370E-09 1.05030295642E-09 1.08228944263E-09 1.11525006232E-09 + 1.14921448226E-09 1.18421327273E-09 1.22027793499E-09 1.25744092966E-09 + 1.29573570595E-09 1.33519673173E-09 1.37585952458E-09 1.41776068374E-09 + 1.46093792310E-09 1.50543010506E-09 1.55127727559E-09 1.59852070023E-09 + 1.64720290123E-09 1.69736769585E-09 1.74906023579E-09 1.80232704780E-09 + 1.85721607561E-09 1.91377672303E-09 1.97205989844E-09 2.03211806062E-09 + 2.09400526596E-09 2.15777721710E-09 2.22349131309E-09 2.29120670103E-09 + 2.36098432932E-09 2.43288700251E-09 2.50697943784E-09 2.58332832347E-09 + 2.66200237855E-09 2.74307241499E-09 2.82661140128E-09 2.91269452811E-09 + 3.00139927607E-09 3.09280548539E-09 3.18699542780E-09 3.28405388056E-09 + 3.38406820278E-09 3.48712841407E-09 3.59332727553E-09 3.70276037324E-09 + 3.81552620435E-09 3.93172626564E-09 4.05146514495E-09 4.17485061531E-09 + 4.30199373190E-09 4.43300893203E-09 4.56801413815E-09 4.70713086398E-09 + 4.85048432388E-09 4.99820354555E-09 5.15042148617E-09 5.30727515206E-09 + 5.46890572200E-09 5.63545867430E-09 5.80708391773E-09 5.98393592648E-09 + 6.16617387915E-09 6.35396180205E-09 6.54746871684E-09 6.74686879265E-09 + 6.95234150282E-09 7.16407178649E-09 7.38225021500E-09 7.60707316345E-09 + 7.83874298747E-09 8.07746820529E-09 8.32346368549E-09 8.57695084032E-09 + 8.83815782506E-09 9.10731974334E-09 9.38467885873E-09 9.67048481282E-09 + 9.96499484991E-09 1.02684740485E-08 1.05811955601E-08 1.09034408545E-08 + 1.12354999740E-08 1.15776717936E-08 1.19302642906E-08 1.22935948215E-08 + 1.26679904077E-08 1.30537880299E-08 1.34513349313E-08 1.38609889303E-08 + 1.42831187425E-08 1.47181043123E-08 1.51663371554E-08 1.56282207107E-08 + 1.61041707035E-08 1.65946155202E-08 1.70999965929E-08 1.76207687978E-08 + 1.81574008638E-08 1.87103757946E-08 1.92801913038E-08 1.98673602623E-08 + 2.04724111604E-08 2.10958885831E-08 2.17383537004E-08 2.24003847725E-08 + 2.30825776703E-08 2.37855464112E-08 2.45099237126E-08 2.52563615605E-08 + 2.60255317970E-08 2.68181267246E-08 2.76348597296E-08 2.84764659238E-08 + 2.93437028066E-08 3.02373509465E-08 3.11582146835E-08 3.21071228536E-08 + 3.30849295342E-08 3.40925148131E-08 3.51307855808E-08 3.62006763463E-08 + 3.73031500785E-08 3.84391990728E-08 3.96098458446E-08 4.08161440488E-08 + 4.20591794290E-08 4.33400707942E-08 4.46599710259E-08 4.60200681159E-08 + 4.74215862353E-08 4.88657868364E-08 5.03539697883E-08 5.18874745462E-08 + 5.34676813579E-08 5.50960125052E-08 5.67739335845E-08 5.85029548259E-08 + 6.02846324520E-08 6.21205700792E-08 6.40124201607E-08 6.59618854736E-08 + 6.79707206517E-08 7.00407337647E-08 7.21737879454E-08 7.43718030669E-08 + 7.66367574701E-08 7.89706897444E-08 8.13757005627E-08 8.38539545719E-08 + 8.64076823411E-08 8.90391823694E-08 9.17508231541E-08 9.45450453231E-08 + 9.74243638309E-08 1.00391370222E-07 1.03448734965E-07 1.06599209853E-07 + 1.09845630484E-07 1.13190918808E-07 1.16638085762E-07 1.20190233979E-07 + 1.23850560575E-07 1.27622360034E-07 1.31509027167E-07 1.35514060173E-07 + 1.39641063780E-07 1.43893752496E-07 1.48275953950E-07 1.52791612336E-07 + 1.57444791960E-07 1.62239680906E-07 1.67180594797E-07 1.72271980682E-07 + 1.77518421040E-07 1.82924637900E-07 1.88495497096E-07 1.94236012642E-07 + 2.00151351246E-07 2.06246836960E-07 2.12527955969E-07 2.19000361534E-07 + 2.25669879075E-07 2.32542511412E-07 2.39624444174E-07 2.46922051359E-07 + 2.54441901075E-07 2.62190761447E-07 2.70175606712E-07 2.78403623491E-07 + 2.86882217261E-07 2.95619019014E-07 3.04621892130E-07 3.13898939449E-07 + 3.23458510564E-07 3.33309209338E-07 3.43459901641E-07 3.53919723333E-07 + 3.64698088483E-07 3.75804697840E-07 3.87249547567E-07 3.99042938229E-07 + 4.11195484068E-07 4.23718122553E-07 4.36622124220E-07 4.49919102817E-07 + 4.63621025752E-07 4.77740224862E-07 4.92289407512E-07 5.07281668026E-07 + 5.22730499471E-07 5.38649805799E-07 5.55053914356E-07 5.71957588775E-07 + 5.89376042260E-07 6.07324951273E-07 6.25820469639E-07 6.44879243085E-07 + 6.64518424210E-07 6.84755687923E-07 7.05609247344E-07 7.27097870189E-07 + 7.49240895657E-07 7.72058251832E-07 7.95570473605E-07 8.19798721156E-07 + 8.44764798985E-07 8.70491175532E-07 8.97001003391E-07 9.24318140135E-07 + 9.52467169779E-07 9.81473424899E-07 1.01136300942E-06 1.04216282209E-06 + 1.07390058069E-06 1.10660484695E-06 1.14030505227E-06 1.17503152416E-06 + 1.21081551352E-06 1.24768922280E-06 1.28568583490E-06 1.32483954303E-06 + 1.36518558151E-06 1.40676025740E-06 1.44960098319E-06 1.49374631042E-06 + 1.53923596438E-06 1.58611087982E-06 1.63441323776E-06 1.68418650340E-06 + 1.73547546526E-06 1.78832627541E-06 1.84278649098E-06 1.89890511691E-06 + 1.95673265004E-06 2.01632112449E-06 2.07772415843E-06 2.14099700232E-06 + 2.20619658854E-06 2.27338158261E-06 2.34261243589E-06 2.41395143994E-06 + 2.48746278252E-06 2.56321260525E-06 2.64126906308E-06 2.72170238556E-06 + 2.80458493992E-06 2.88999129613E-06 2.97799829390E-06 3.06868511172E-06 + 3.16213333802E-06 3.25842704447E-06 3.35765286150E-06 3.45990005617E-06 + 3.56526061229E-06 3.67382931313E-06 3.78570382648E-06 3.90098479243E-06 + 4.01977591373E-06 4.14218404893E-06 4.26831930834E-06 4.39829515288E-06 + 4.53222849599E-06 4.67023980856E-06 4.81245322710E-06 4.95899666516E-06 + 5.11000192818E-06 5.26560483173E-06 5.42594532342E-06 5.59116760852E-06 + 5.76142027928E-06 5.93685644831E-06 6.11763388589E-06 6.30391516153E-06 + 6.49586778975E-06 6.69366438031E-06 6.89748279302E-06 7.10750629721E-06 + 7.32392373598E-06 7.54692969556E-06 7.77672467965E-06 8.01351528913E-06 + 8.25751440721E-06 8.50894139012E-06 8.76802226363E-06 9.03498992550E-06 + 9.31008435407E-06 9.59355282306E-06 9.88565012307E-06 1.01866387895E-05 + 1.04967893377E-05 1.08163805048E-05 1.11456994994E-05 1.14850422579E-05 + 1.18347137100E-05 1.21950280506E-05 1.25663090211E-05 1.29488901986E-05 + 1.33431152938E-05 1.37493384587E-05 1.41679246021E-05 1.45992497161E-05 + 1.50437012113E-05 1.55016782629E-05 1.59735921670E-05 1.64598667068E-05 + 1.69609385316E-05 1.74772575449E-05 1.80092873067E-05 1.85575054453E-05 + 1.91224040837E-05 1.97044902774E-05 2.03042864658E-05 2.09223309373E-05 + 2.15591783078E-05 2.22154000143E-05 2.28915848226E-05 2.35883393507E-05 + 2.43062886074E-05 2.50460765472E-05 2.58083666422E-05 2.65938424702E-05 + 2.74032083212E-05 2.82371898215E-05 2.90965345766E-05 2.99820128329E-05 + 3.08944181599E-05 3.18345681517E-05 3.28033051501E-05 3.38014969888E-05 + 3.48300377598E-05 3.58898486025E-05 3.69818785162E-05 3.81071051968E-05 + 3.92665358976E-05 4.04612083167E-05 4.16921915095E-05 4.29605868286E-05 + 4.42675288911E-05 4.56141865753E-05 4.70017640450E-05 4.84315018058E-05 + 4.99046777907E-05 5.14226084788E-05 5.29866500458E-05 5.45981995487E-05 + 5.62586961449E-05 5.79696223465E-05 5.97325053118E-05 6.15489181738E-05 + 6.34204814071E-05 6.53488642350E-05 6.73357860769E-05 6.93830180375E-05 + 7.14923844389E-05 7.36657643969E-05 7.59050934427E-05 7.82123651908E-05 + 8.05896330545E-05 8.30390120110E-05 8.55626804159E-05 8.81628818702E-05 + 9.08419271393E-05 9.36021961273E-05 9.64461399060E-05 9.93762828016E-05 + 1.02395224540E-04 1.05505642452E-04 1.08710293741E-04 1.12012017809E-04 + 1.15413738658E-04 1.18918467343E-04 1.22529304507E-04 1.26249442976E-04 + 1.30082170428E-04 1.34030872134E-04 1.38099033781E-04 1.42290244354E-04 + 1.46608199116E-04 1.51056702654E-04 1.55639672010E-04 1.60361139901E-04 + 1.65225258012E-04 1.70236300390E-04 1.75398666914E-04 1.80716886864E-04 + 1.86195622580E-04 1.91839673213E-04 1.97653978574E-04 2.03643623080E-04 + 2.09813839802E-04 2.16170014607E-04 2.22717690413E-04 2.29462571543E-04 + 2.36410528185E-04 2.43567600962E-04 2.50940005611E-04 2.58534137775E-04 + 2.66356577907E-04 2.74414096282E-04 2.82713658140E-04 2.91262428925E-04 + 3.00067779663E-04 3.09137292443E-04 3.18478766027E-04 3.28100221576E-04 + 3.38009908504E-04 3.48216310444E-04 3.58728151346E-04 3.69554401696E-04 + 3.80704284847E-04 3.92187283490E-04 4.04013146230E-04 4.16191894296E-04 + 4.28733828358E-04 4.41649535478E-04 4.54949896162E-04 4.68646091536E-04 + 4.82749610635E-04 4.97272257792E-04 5.12226160146E-04 5.27623775240E-04 + 5.43477898725E-04 5.59801672151E-04 5.76608590850E-04 5.93912511897E-04 + 6.11727662142E-04 6.30068646320E-04 6.48950455202E-04 6.68388473811E-04 + 6.88398489664E-04 7.08996701050E-04 7.30199725318E-04 7.52024607167E-04 + 7.74488826927E-04 7.97610308806E-04 8.21407429096E-04 8.45899024314E-04 + 8.71104399255E-04 8.97043334946E-04 9.23736096462E-04 9.51203440599E-04 + 9.79466623353E-04 1.00854740720E-03 1.03846806813E-03 1.06925140240E-03 + 1.10092073300E-03 1.13349991570E-03 1.16701334483E-03 1.20148595851E-03 + 1.23694324343E-03 1.27341123915E-03 1.31091654174E-03 1.34948630681E-03 + 1.38914825189E-03 1.42993065791E-03 1.47186237000E-03 1.51497279725E-03 + 1.55929191158E-03 1.60485024547E-03 1.65167888856E-03 1.69980948304E-03 + 1.74927421760E-03 1.80010582001E-03 1.85233754814E-03 1.90600317922E-03 + 1.96113699739E-03 2.01777377929E-03 2.07594877756E-03 2.13569770215E-03 + 2.19705669932E-03 2.26006232799E-03 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8.74698629179E-23 + 3.92012462382E-23 1.73597920094E-23 7.59482548428E-24 3.28204081734E-24 + 1.40070320055E-24 5.90263692902E-25 2.45563837631E-25 1.00837121334E-25 + 4.08631763040E-26 1.63386461541E-26 6.44447419075E-27 2.50703365416E-27 + 9.61715023708E-28 + --- /dev/null +++ b/pseudo/Ge.pbe-kjpaw.UPF @@ -0,0 +1,10434 @@ + + + Generated using "atomic" code by A. Dal Corso (espresso distribution) + Author: "Lorenzo Paulatto" /paulatto@sissa.it/ + Generation date: 15Apr2008 + Pseudopotential type: PAW + Element: Ge + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 17. Ry + Suggested minimum cutoff for charge density: 69. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 2.1500 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 4S 1 0 2.00 1.500 2.350 -0.862222 + 4P 2 1 2.00 1.500 2.350 -0.286298 + + + + + + + + 2.849631142357863E-005 2.885475089590694E-005 2.921769898176819E-005 2.958521239253919E-005 + 2.995734855293812E-005 3.033416560999715E-005 3.071572244214808E-005 3.110207866842223E-005 + 3.149329465776595E-005 3.188943153847358E-005 3.229055120773866E-005 3.269671634132558E-005 + 3.310799040336282E-005 3.352443765625928E-005 3.394612317074556E-005 3.437311283604119E-005 + 3.480547337015010E-005 3.524327233028539E-005 3.568657812342523E-005 3.613546001700181E-005 + 3.658998814972420E-005 3.705023354253790E-005 3.751626810972190E-005 3.798816467012546E-005 + 3.846599695854628E-005 3.894983963725155E-005 3.943976830764420E-005 3.993585952207576E-005 + 4.043819079580775E-005 4.094684061912375E-005 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Dal Corso (espresso distribution) +Author: PG Generation date: 29Oct2007 +Fake Hydrogen with 1/r coulomb potential - for testing purposes + 0 The Pseudo was generated with a Non-Relativistic Calculation + 0 0.0000000E+00 L component and cutoff radius for Local Potential +nl pn l occ Rcut Rcut US E pseu + + + + + 0 Version Number + H Element + 1/r Coulomb potential + F Nonlinear Core Correction + SLA PW PBX PBC PBE Exchange-Correlation functional + 1.00000000000 Z valence + -0.91786268491 Total energy + 0.000 0.000 Suggested cutoff for wfc and rho + 0 Max angular momentum component + 1451 Number of points in mesh + 0 0 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + + + + + + 9.11881965555E-04 9.19206279472E-04 9.26589422904E-04 9.34031868377E-04 + 9.41534092207E-04 9.49096574541E-04 9.56719799379E-04 9.64404254612E-04 + 9.72150432045E-04 9.79958827439E-04 9.87829940531E-04 9.95764275077E-04 + 1.00376233888E-03 1.01182464381E-03 1.01995170586E-03 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3.86923350733E-52 1.45929654612E-52 5.46050803190E-53 2.02705663251E-53 + 7.46473310914E-54 2.72678105891E-54 9.87974237393E-55 3.55035596645E-55 + 1.26532018290E-55 4.47200552669E-56 1.56728672748E-56 5.44639885661E-57 + 1.87653077783E-57 6.40999017668E-58 2.17062290138E-58 + --- /dev/null +++ b/pseudo/H.pbe-kjpaw.UPF @@ -0,0 +1,3837 @@ + + + Generated using "atomic" code by A. Dal Corso (espresso distribution) + Author: "Lorenzo Paulatto" /paulatto@sissa.it/ + Generation date: 15Apr2008 + Pseudopotential type: PAW + Element: H + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 46. Ry + Suggested minimum cutoff for charge density: 201. Ry + The Pseudo was generated with a Non-Relativistic Calculation + L component and cutoff radius for Local Potential: 1 0.7500 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 1S 1 0 1.00 0.900 1.000 -0.477204 + + + + + + + + 9.118819655545162E-004 9.233520286690222E-004 9.349663674165822E-004 9.467267965612540E-004 + 9.586351536940199E-004 9.706932995199089E-004 9.829031181487387E-004 9.952665173895113E-004 + 1.007785429048510E-003 1.020461809231155E-003 1.033297638647637E-003 1.046294922922419E-003 + 1.059455692907610E-003 1.072782005000297E-003 1.086275941463858E-003 1.099939610753318E-003 + 1.113775147844803E-003 1.127784714569132E-003 1.141970499949608E-003 1.156334720544058E-003 + 1.170879620791174E-003 1.185607473361213E-003 1.200520579511101E-003 1.215621269444015E-003 + 1.230911902673481E-003 1.246394868392050E-003 1.262072585844615E-003 1.277947504706424E-003 + 1.294022105465848E-003 1.310298899811960E-003 1.326780431026992E-003 1.343469274383727E-003 + 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0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + --- /dev/null +++ b/pseudo/Ni.pz-nd-rrkjus.UPF @@ -0,0 +1,9999 @@ + +Generated using Andrea Dal Corso code (rrkj3) +Author: Andrea Dal Corso Generation date: unknown +Info: Ni LDA 3d9 4s1 RRKJ3 US + 1 The Pseudo was generated with a Scalar-Relativistic Calculation + 1.70000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +4S 1 0 1.00 2.00000000000 2.50000000000 0.00000000000 +4S 1 0 0.00 2.00000000000 2.50000000000 0.00000000000 +4P 2 1 0.00 2.40000000000 2.60000000000 0.00000000000 +4P 2 1 0.00 2.40000000000 2.60000000000 0.00000000000 +3D 3 2 9.00 1.60000000000 2.50000000000 0.00000000000 +3D 3 2 0.00 1.60000000000 2.50000000000 0.00000000000 + + + + + 0 Version Number + Ni Element + US Ultrasoft pseudopotential + T Nonlinear Core Correction + SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 10.00000000000 Z valence + -73.05868500700 Total energy + 0.0000000 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2.18117815927E-03 2.26130251657E-03 2.34122544512E-03 2.43095498874E-03 + 2.51806336227E-03 2.61041748972E-03 2.70580503086E-03 2.80659199989E-03 + 2.90683609207E-03 3.01682741830E-03 3.12442696814E-03 3.23881323925E-03 + 3.36159662229E-03 3.47916887400E-03 3.61057986839E-03 3.74138348165E-03 + 3.87771817531E-03 4.02273637794E-03 4.16799990501E-03 4.32021178298E-03 + 4.48045129744E-03 4.64317762295E-03 4.81382929460E-03 4.98950201461E-03 + 5.17426080606E-03 5.36244923646E-03 5.55911822189E-03 5.76246066669E-03 + 5.97439087208E-03 6.19276283467E-03 6.42067474503E-03 6.65441970765E-03 + 6.90015361812E-03 7.15117276179E-03 7.41447209942E-03 7.68587555437E-03 + 7.96643155337E-03 8.26056772174E-03 8.56140560442E-03 8.87570796889E-03 + 9.20122603305E-03 9.53811321106E-03 9.88737807260E-03 1.02505008024E-02 + 1.06250716065E-02 1.10150712503E-02 1.14183543924E-02 1.18369106871E-02 + 1.22707633121E-02 1.27199643375E-02 1.31862677287E-02 1.36693555470E-02 + 1.41701236452E-02 1.46897046786E-02 1.52271521444E-02 1.57855944520E-02 + 1.63639095568E-02 1.69631680721E-02 1.75849885162E-02 1.82287852175E-02 + 1.88969622879E-02 1.95889934835E-02 2.03067979815E-02 2.10506638936E-02 + 2.18216946128E-02 2.26212705155E-02 2.34496921224E-02 2.43087849743E-02 + 2.51990308719E-02 2.61223885239E-02 2.70790163277E-02 2.80709685423E-02 + 2.90990501714E-02 3.01646721408E-02 3.12697636461E-02 3.24149161146E-02 + 3.36018276728E-02 3.48327982146E-02 3.61082860002E-02 3.74304193165E-02 + 3.88014041623E-02 4.02220637383E-02 4.16951018233E-02 4.32216083986E-02 + 4.48043908154E-02 4.64449075752E-02 4.81451992865E-02 4.99080257184E-02 + 5.17353119917E-02 5.36290912062E-02 5.55924543686E-02 5.76276488158E-02 + 5.97368755622E-02 6.19237666950E-02 6.41901003975E-02 6.65396260188E-02 + 6.89749121934E-02 7.14992349347E-02 7.41156969671E-02 7.68280634417E-02 + 7.96392091458E-02 8.25533360247E-02 8.55737951477E-02 8.87045852990E-02 + 9.19498198108E-02 9.53134496220E-02 9.88000325465E-02 1.02413899894E-01 + 1.06159634234E-01 1.10042147141E-01 1.14066419030E-01 1.18237478128E-01 + 1.22560736109E-01 1.27041792069E-01 1.31686260157E-01 1.36500037646E-01 + 1.41489561567E-01 1.46660734362E-01 1.52020657242E-01 1.57575746758E-01 + 1.63333333043E-01 1.69300692095E-01 1.75485331317E-01 1.81895249411E-01 + 1.88538485476E-01 1.95423586064E-01 2.02559213146E-01 2.09954367335E-01 + 2.17618605372E-01 2.25561418857E-01 2.33793032558E-01 2.42323723143E-01 + 2.51164368285E-01 2.60326075701E-01 2.69820321540E-01 2.79659257627E-01 + 2.89855037936E-01 3.00420654347E-01 3.11369212711E-01 3.22714587479E-01 + 3.34470860808E-01 3.46652823581E-01 3.59275613409E-01 3.72355000275E-01 + 3.85907283752E-01 3.99949284452E-01 4.14498439915E-01 4.29572780223E-01 + 4.45190915553E-01 4.61372179122E-01 4.78136471316E-01 4.95504402606E-01 + 5.13497331673E-01 5.32137221879E-01 5.51446900199E-01 5.71449868181E-01 + 5.92170478316E-01 6.13633801722E-01 6.35865874240E-01 6.58893437330E-01 + 6.82744228069E-01 7.07446799970E-01 7.33030727316E-01 7.59526425215E-01 + 7.86965387189E-01 8.15380012837E-01 8.44803849674E-01 8.75271348446E-01 + 9.06818174229E-01 9.39480987424E-01 9.73297652848E-01 1.00830714278E+00 + 1.04454961303E+00 1.08206642097E+00 1.12090015602E+00 1.16109463490E+00 + 1.20269495200E+00 1.24574747951E+00 1.29029991596E+00 1.33640124840E+00 + 1.38410185223E+00 1.43345340900E+00 1.48450901536E+00 1.53732310770E+00 + 1.59195153915E+00 1.64845154007E+00 1.70688175217E+00 1.76730217999E+00 + 1.82977426547E+00 1.89436078857E+00 1.96112591986E+00 2.03013516967E+00 + 2.10145538647E+00 2.17515469736E+00 2.25130249164E+00 2.32996939225E+00 + 2.41122716330E+00 2.49514868022E+00 2.58180786756E+00 2.67127958655E+00 + 2.76363958346E+00 2.85896436360E+00 2.95733109243E+00 3.05881746167E+00 + 3.16350155027E+00 3.27146167794E+00 3.38277622091E+00 3.49752342709E+00 + 3.61578121022E+00 3.73762692678E+00 3.86313711492E+00 3.99238722709E+00 + 4.12545134800E+00 4.26240185386E+00 4.40330907603E+00 4.54824092615E+00 + 4.69726248428E+00 4.85043556467E+00 5.00781824701E+00 5.16946436428E+00 + 5.33542296784E+00 5.50573774447E+00 5.68044639330E+00 5.85957996696E+00 + 6.04316216798E+00 6.23120859286E+00 6.42372594492E+00 6.62071118382E+00 + 6.82215063513E+00 7.02801905128E+00 7.23827861332E+00 7.45287788945E+00 + 7.67175073700E+00 7.89481515188E+00 8.12197206892E+00 8.35310410440E+00 + 8.58807425583E+00 8.82672454327E+00 9.06887460957E+00 9.31432027102E+00 + 9.56283202919E+00 9.81415354142E+00 1.00680000587E+01 1.03240568367E+01 + 1.05819775230E+01 1.08413825328E+01 1.11018574142E+01 1.13629512263E+01 + 1.16241749234E+01 1.18849997766E+01 1.21448558306E+01 1.24031304229E+01 + 1.26591667784E+01 1.29122626978E+01 1.31616693622E+01 1.34065902776E+01 + 1.36461803821E+01 1.38795453453E+01 1.41057410868E+01 1.43237735461E+01 + 1.45325987362E+01 1.47311231189E+01 1.49182043336E+01 1.50926523247E+01 + 1.52532309034E+01 1.53986597910E+01 1.55276171817E+01 1.56387428741E+01 + 1.57306420168E+01 1.58018895082E+01 1.58510351032E+01 1.58766092672E+01 + 1.58771298198E+01 1.58511094121E+01 1.57970638744E+01 1.57135214664E+01 + 1.55990330634E+01 1.54521832968E+01 1.52716026694E+01 1.50559806487E+01 + 1.48040797396E+01 1.45147505204E+01 1.41869476140E+01 1.38197465585E+01 + 1.34123615103E+01 1.29641637136E+01 1.24747006354E+01 1.19437156483E+01 + 1.13711681264E+01 1.07572537851E+01 1.01024250742E+01 9.40741141018E+00 + 8.67323899637E+00 7.90124995633E+00 7.09312047438E+00 6.25087760764E+00 + 5.37691439982E+00 4.47400290443E+00 3.54530469169E+00 2.59437838694E+00 + 1.62518377206E+00 6.42081947727E-01 -3.50168949007E-01 -1.34642299951E+00 + -2.34116125931E+00 -3.32851254605E+00 -4.30228078363E+00 -5.25597941524E+00 + -6.18287336675E+00 -7.07602901928E+00 -7.92837260200E+00 -8.73278667155E+00 + -9.48224898611E+00 -1.01698001672E+01 -1.07885959203E+01 -1.13319961889E+01 + -1.17936633385E+01 -1.21676693650E+01 -1.24486119724E+01 -1.26317392070E+01 + -1.27130821539E+01 -1.26895949841E+01 -1.25593014078E+01 -1.23214463306E+01 + -1.19766512102E+01 -1.15270713131E+01 -1.09765527120E+01 -1.03307865243E+01 + -9.59745749240E+00 -8.78638362690E+00 -7.90964321438E+00 -6.98168509423E+00 + -6.01941769467E+00 -5.04227193659E+00 -4.07223274397E+00 -3.13383359133E+00 + -2.25410816213E+00 -1.46249378454E+00 -7.90673662971E-01 -2.72418170209E-01 + 5.72262779011E-02 1.57130765532E-01 3.06795371319E-02 -3.13178905587E-03 + 2.24861294412E-04 -1.06258091523E-04 -7.15052490314E-05 -7.30765153928E-05 + -7.10669056445E-05 -6.94360971102E-05 -6.77914897542E-05 -6.61723820449E-05 + -6.45751331753E-05 + + + 9 Number of nonzero Dij + 1 1 3.36795250695E-01 + 1 2 -3.07131691464E-01 + 2 2 2.80624364449E-01 + 3 3 5.10393302610E-02 + 3 4 7.26126222477E-02 + 4 4 1.03322890575E-01 + 5 5 3.72538460944E+00 + 5 6 4.17463113752E+00 + 6 6 4.66797460391E+00 + + + 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + 1 1 0 i j (l(j)) + -1.28282319833E-01 Q_int + 5.86198129104E-11 6.00437067687E-11 6.15021874598E-11 6.29960951089E-11 + 6.45262902479E-11 6.60936543115E-11 6.76990901445E-11 6.93435225223E-11 + 7.10278986831E-11 7.27531888742E-11 7.45203869101E-11 7.63305107457E-11 + 7.81846030621E-11 8.00837318676E-11 8.20289911127E-11 8.40215013203E-11 + 8.60624102312E-11 8.81528934651E-11 9.02941551978E-11 9.24874288552E-11 + 9.47339778232E-11 9.70350961758E-11 9.93921094206E-11 1.01806375262E-10 + 1.04279284384E-10 1.06812261250E-10 1.09406764923E-10 1.12064289911E-10 + 1.14786367020E-10 1.17574564242E-10 1.20430487654E-10 1.23355782348E-10 + 1.26352133372E-10 1.29421266709E-10 1.32564950263E-10 1.35784994882E-10 + 1.39083255401E-10 1.42461631707E-10 1.45922069839E-10 1.49466563104E-10 + 1.53097153228E-10 1.56815931529E-10 1.60625040127E-10 1.64526673172E-10 + 1.68523078113E-10 1.72616556987E-10 1.76809467751E-10 1.81104225637E-10 + 1.85503304544E-10 1.90009238460E-10 1.94624622927E-10 1.99352116534E-10 + 2.04194442446E-10 2.09154389976E-10 2.14234816188E-10 2.19438647549E-10 + 2.24768881606E-10 2.30228588721E-10 2.35820913834E-10 2.41549078277E-10 + 2.47416381631E-10 2.53426203621E-10 2.59582006070E-10 2.65887334887E-10 + 2.72345822115E-10 2.78961188019E-10 2.85737243229E-10 2.92677890938E-10 + 2.99787129150E-10 3.07069052978E-10 3.14527857009E-10 3.22167837719E-10 + 3.29993395943E-10 3.38009039416E-10 3.46219385368E-10 3.54629163180E-10 + 3.63243217114E-10 3.72066509099E-10 3.81104121590E-10 3.90361260498E-10 + 3.99843258186E-10 4.09555576542E-10 4.19503810126E-10 4.29693689388E-10 + 4.40131083977E-10 4.50822006113E-10 4.61772614058E-10 4.72989215657E-10 + 4.84478271977E-10 4.96246401025E-10 5.08300381561E-10 5.20647157003E-10 + 5.33293839427E-10 5.46247713662E-10 5.59516241491E-10 5.73107065941E-10 + 5.87028015695E-10 6.01287109592E-10 6.15892561255E-10 6.30852783816E-10 + 6.46176394764E-10 6.61872220911E-10 6.77949303474E-10 6.94416903281E-10 + 7.11284506113E-10 7.28561828157E-10 7.46258821615E-10 7.64385680425E-10 + 7.82952846143E-10 8.01971013951E-10 8.21451138820E-10 8.41404441818E-10 + 8.61842416581E-10 8.82776835922E-10 9.04219758624E-10 9.26183536377E-10 + 9.48680820898E-10 9.71724571219E-10 9.95328061148E-10 1.01950488692E-09 + 1.04426897502E-09 1.06963459021E-09 1.09561634376E-09 1.12222920184E-09 + 1.14948849415E-09 1.17740992276E-09 1.20600957114E-09 1.23530391343E-09 + 1.26530982395E-09 1.29604458686E-09 1.32752590621E-09 1.35977191604E-09 + 1.39280119089E-09 1.42663275648E-09 1.46128610066E-09 1.49678118466E-09 + 1.53313845455E-09 1.57037885305E-09 1.60852383160E-09 1.64759536267E-09 + 1.68761595246E-09 1.72860865385E-09 1.77059707969E-09 1.81360541637E-09 + 1.85765843777E-09 1.90278151957E-09 1.94900065378E-09 1.99634246380E-09 + 2.04483421968E-09 2.09450385391E-09 2.14537997742E-09 2.19749189613E-09 + 2.25086962780E-09 2.30554391933E-09 2.36154626446E-09 2.41890892191E-09 + 2.47766493399E-09 2.53784814560E-09 2.59949322373E-09 2.66263567746E-09 + 2.72731187835E-09 2.79355908148E-09 2.86141544682E-09 2.93092006126E-09 + 3.00211296113E-09 3.07503515522E-09 3.14972864846E-09 3.22623646605E-09 + 3.30460267831E-09 3.38487242600E-09 3.46709194636E-09 3.55130859976E-09 + 3.63757089693E-09 3.72592852694E-09 3.81643238579E-09 3.90913460578E-09 + 4.00408858548E-09 4.10134902053E-09 4.20097193510E-09 4.30301471423E-09 + 4.40753613680E-09 4.51459640946E-09 4.62425720126E-09 4.73658167921E-09 + 4.85163454463E-09 4.96948207044E-09 5.09019213931E-09 5.21383428280E-09 + 5.34047972137E-09 5.47020140544E-09 5.60307405737E-09 5.73917421452E-09 + 5.87858027336E-09 6.02137253458E-09 6.16763324936E-09 6.31744666677E-09 + 6.47089908227E-09 6.62807888741E-09 6.78907662078E-09 6.95398502012E-09 + 7.12289907576E-09 7.29591608533E-09 7.47313570979E-09 7.65466003085E-09 + 7.84059360976E-09 8.03104354753E-09 8.22611954663E-09 8.42593397418E-09 + 8.63060192665E-09 8.84024129619E-09 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1.90020974138E-29 + --- /dev/null +++ b/pseudo/N.pbe-kjpaw.UPF @@ -0,0 +1,9422 @@ + + + Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) + Author: "Lorenzo Paulatto" /paulatto@sissa.it/ + Generation date: 8Sep2009 + Pseudopotential type: PAW + Element: N + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 39. Ry + Suggested minimum cutoff for charge density: 155. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 1.1000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 2S 1 0 2.00 1.000 1.300 -1.365824 + 2P 2 1 3.00 1.000 1.450 -0.521108 + Generation configuration: + 2S 1 0 2.00 1.000 1.300 -1.365812 + 2S 1 0 0.00 1.000 1.300 0.050000 + 2P 2 1 3.00 1.000 1.450 -0.521105 + 2P 2 1 0.00 1.000 1.450 0.050000 + 3D 3 2 -2.00 1.100 1.100 0.150000 + + Pseudization used: troullier-martins + + + + + + + + 1.302688522220738E-004 1.319074326670032E-004 1.335666239166546E-004 1.352466852230363E-004 + 1.369478790991457E-004 1.386704713599870E-004 1.404147311641055E-004 1.421809310556445E-004 + 1.439693470069301E-004 1.457802584615935E-004 1.476139483782339E-004 1.494707032746312E-004 + 1.513508132725157E-004 1.532545721428995E-004 1.551822773519797E-004 1.571342301076169E-004 + 1.591107354064005E-004 1.611121020813046E-004 1.631386428499439E-004 1.651906743634368E-004 + 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-1.253676374864594E-001 -1.238102956819920E-001 +-1.222722994881186E-001 -1.207534085898055E-001 -1.192533856572592E-001 -1.177719963088445E-001 +-1.163090090744623E-001 -1.148641953593803E-001 -1.134373294085164E-001 -1.120281882711626E-001 +-1.106365517661490E-001 -1.092622024474410E-001 -1.079049255701609E-001 -1.065645090570356E-001 +-1.052407434652576E-001 -1.039334219537598E-001 -1.026423402508966E-001 -1.013672966225250E-001 +-1.001080918404841E-001 + + + --- /dev/null +++ b/pseudo/O.pbe-kjpaw.UPF @@ -0,0 +1,9482 @@ + + + Generated using "atomic" code by A. Dal Corso (espresso distribution) + Author: "Lorenzo Paulatto" /paulatto@sissa.it/ + Generation date: 15Apr2008 + Pseudopotential type: PAW + Element: O + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 38. Ry + Suggested minimum cutoff for charge density: 151. Ry + The Pseudo was generated with a Non-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 1.3000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 2S 1 0 2.00 1.000 1.350 -1.757702 + 2P 2 1 4.00 1.000 1.550 -0.664262 + + + + + + + + 1.139852456943145E-004 1.154190035836278E-004 1.168707959270728E-004 1.183408495701567E-004 + 1.198293942117525E-004 1.213366624399886E-004 1.228628897685923E-004 1.244083146736889E-004 + 1.259731786310638E-004 1.275577261538943E-004 1.291622048309546E-004 1.307868653653023E-004 + 1.324319616134513E-004 1.340977506250371E-004 1.357844926829822E-004 1.374924513441648E-004 + 1.392218934806004E-004 1.409730893211415E-004 1.427463124937009E-004 1.445418400680072E-004 + 1.463599525988968E-004 1.482009341701516E-004 1.500650724388876E-004 1.519526586805018E-004 + 1.538639878341851E-004 1.557993585490062E-004 1.577590732305768E-004 1.597434380883031E-004 + 1.617527631832310E-004 1.637873624764950E-004 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Dal Corso (espresso distribution) + Author: "Lorenzo Paulatto" /paulatto@sissa.it/ + Generation date: 15Apr2008 + Pseudopotential type: PAW + Element: O + Functional: SLA PZ NOGX NOGC + + Suggested minimum cutoff for wavefunctions: 38. Ry + Suggested minimum cutoff for charge density: 152. Ry + The Pseudo was generated with a Non-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 1.3000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 2S 1 0 2.00 1.000 1.350 -1.742414 + 2P 2 1 4.00 1.000 1.550 -0.676589 + + + + + + + + 1.139852456943145E-004 1.154190035836278E-004 1.168707959270728E-004 1.183408495701567E-004 + 1.198293942117525E-004 1.213366624399886E-004 1.228628897685923E-004 1.244083146736889E-004 + 1.259731786310638E-004 1.275577261538943E-004 1.291622048309546E-004 1.307868653653023E-004 + 1.324319616134513E-004 1.340977506250371E-004 1.357844926829822E-004 1.374924513441648E-004 + 1.392218934806004E-004 1.409730893211415E-004 1.427463124937009E-004 1.445418400680072E-004 + 1.463599525988968E-004 1.482009341701516E-004 1.500650724388876E-004 1.519526586805018E-004 + 1.538639878341851E-004 1.557993585490062E-004 1.577590732305768E-004 1.597434380883031E-004 + 1.617527631832310E-004 1.637873624764950E-004 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-9.50235727925E-06 9.22229545024E-06 + 2.99197745312E-05 5.27494055626E-05 7.78821486096E-05 1.05501493712E-04 + 1.35804276291E-04 1.69001636640E-04 2.05319911923E-04 2.45001887570E-04 + 2.88307682103E-04 3.35516086253E-04 3.86925822564E-04 4.42856835487E-04 + 5.03651823941E-04 5.69677677660E-04 6.41327204343E-04 7.19020823648E-04 + 8.03208393978E-04 8.94371261944E-04 9.93024244381E-04 1.09971797693E-03 + 1.21504113923E-03 1.33962310035E-03 1.47413648817E-03 1.61930005497E-03 + 1.77588169449E-03 1.94470152001E-03 2.12663548320E-03 2.32261861713E-03 + 2.53364908961E-03 2.76079211830E-03 3.00518415738E-03 3.26803749204E-03 + 3.55064492069E-03 3.85438475105E-03 4.18072615631E-03 4.53123466407E-03 + 4.90757817602E-03 5.31153301223E-03 5.74499059995E-03 6.20996421245E-03 + 6.70859630936E-03 7.24316604580E-03 7.81609727574E-03 8.42996689638E-03 + 9.08751359623E-03 9.79164696236E-03 1.05454571632E-02 1.13522247426E-02 + 1.22154311591E-02 1.31387695467E-02 1.41261559469E-02 1.51817409617E-02 + 1.63099218526E-02 1.75153549288E-02 1.88029684616E-02 2.01779758270E-02 + 2.16458891090E-02 2.32125328504E-02 2.48840582401E-02 2.66669573824E-02 + 2.85680777701E-02 3.05946368234E-02 3.27542365135E-02 3.50548777209E-02 + 3.75049746694E-02 4.01133686917E-02 4.28893419411E-02 4.58426301206E-02 + 4.89834346088E-02 5.23224335722E-02 5.58707917807E-02 5.96401689203E-02 + 6.36427262532E-02 6.78911309489E-02 7.23985582127E-02 7.71786903159E-02 + 8.22457125015E-02 8.76143050132E-02 9.32996308422E-02 9.93173185853E-02 + 1.05683439755E-01 1.12414479844E-01 1.19527302481E-01 1.27039105672E-01 + 1.34967369373E-01 1.43329793601E-01 1.52144225509E-01 1.61428575046E-01 + 1.71200717438E-01 1.81478381635E-01 1.92279023117E-01 2.03619679956E-01 + 2.15516810435E-01 2.27986110932E-01 2.41042312358E-01 2.54698953698E-01 + 2.68968130967E-01 2.83860219928E-01 2.99383571291E-01 3.15544176287E-01 + 3.32345301894E-01 3.49787093691E-01 3.67866145741E-01 3.86575036240E-01 + 4.05901828391E-01 4.25829536422E-01 4.46335556538E-01 4.67391063961E-01 + 4.88960377237E-01 5.11000291999E-01 5.33459387343E-01 5.56277308997E-01 + 5.79384034759E-01 6.02699128834E-01 6.26130994008E-01 6.49576131515E-01 + 6.72918421379E-01 6.96028437829E-01 7.18762817093E-01 7.40963697751E-01 + 7.62458256765E-01 7.83058367721E-01 8.02560411236E-01 8.20745271190E-01 + 8.37378554155E-01 8.52211073628E-01 8.64979643636E-01 8.75408230976E-01 + 8.83209517822E-01 8.88086929428E-01 8.89737183827E-01 8.87853420996E-01 + 8.82128968646E-01 8.72261799174E-01 8.57959727757E-01 8.38946393565E-01 + 8.14968055125E-01 7.85801214729E-01 7.51261066673E-01 7.11210736633E-01 + 6.65571246331E-01 6.14332095674E-01 5.57562304372E-01 4.95421694662E-01 + 4.28172126322E-01 3.56188314086E-01 2.79967764328E-01 2.00139266302E-01 + 1.17469260057E-01 3.28652852157E-02 -5.26244078324E-02 -1.37816121902E-01 + -2.21401999518E-01 -3.01968567965E-01 -3.78023832718E-01 -4.48034210631E-01 + -5.10472519111E-01 -5.63878059069E-01 -6.06929511500E-01 -6.38530870662E-01 + -6.57909912022E-01 -6.64727689293E-01 -6.59196211962E-01 -6.42199718013E-01 + -6.15412768803E-01 -5.81405717082E-01 -5.43724919346E-01 -5.06931413407E-01 + -4.76577768589E-01 -4.59098663197E-01 -4.61586850005E-01 -4.91423183531E-01 + -5.55728326835E-01 -6.60606157338E-01 -8.10157019780E-01 -1.00525609642E+00 + -1.24212294610E+00 -1.51075123478E+00 -1.79669940598E+00 -2.07426733936E+00 + -2.30779149917E+00 -2.45313392794E+00 -2.46128808086E+00 -2.28625540930E+00 + -1.89958860122E+00 -1.31535218102E+00 -6.28056108868E-01 -9.49502255883E-02 + 7.48449619143E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 6 Number of nonzero Dij + 1 1 2.49440091903E+00 + 1 2 1.15266403924E-01 + 2 2 -3.13299202399E-01 + 3 3 5.83800879900E+01 + 3 4 -4.27341041858E+01 + 4 4 3.11301786573E+01 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 8.00000000000E-01 + 2 8.00000000000E-01 + 3 8.00000000000E-01 + + 1 1 0 i j (l(j)) + -2.88649057760E-01 Q_int + 0.00000000000E+00 -3.19243217015E-10 -1.29889421659E-09 -2.97282405575E-09 + -5.37626139296E-09 -8.54584254079E-09 -1.25196632996E-08 -1.73373326352E-08 + -2.30400282638E-08 -2.96705542128E-08 -3.72734004251E-08 -4.58948044782E-08 + -5.55828154943E-08 -6.63873603146E-08 -7.83603120196E-08 -9.15555608770E-08 + -1.06029087800E-07 -1.21839040407E-07 -1.39045811769E-07 -1.57712121946E-07 + -1.77903102398E-07 -1.99686383386E-07 -2.23132184451E-07 -2.48313408093E-07 + -2.75305736751E-07 -3.04187733208E-07 -3.35040944529E-07 -3.67950009666E-07 + -4.03002770856E-07 -4.40290388933E-07 -4.79907462710E-07 -5.21952152553E-07 + -5.66526308307E-07 -6.13735601717E-07 -6.63689663507E-07 -7.16502225271E-07 + -7.72291266356E-07 -8.31179165893E-07 -8.93292860176E-07 -9.58764005554E-07 + -1.02772914704E-06 -1.10032989286E-06 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0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 + --- /dev/null +++ b/pseudo/Pb.pz-d-van.UPF @@ -0,0 +1,7819 @@ + +Generated using Vanderbilt code, version 7 3 5 +Author: unknown Generation date: 10 6 2004 +Automatically converted from original format + 1 The Pseudo was generated with a Scalar-Relativistic Calculation + 2.30000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +5D 5 2 10.00 10.00000000000 2.30000000000 -1.56457348858 +6S 6 0 2.00 10.00000000000 2.50000000000 -0.90577247611 +6P 6 1 2.00 10.00000000000 2.50000000000 -0.27269991105 + + + + + 0 Version Number + Pb Element + US Ultrasoft pseudopotential + F Nonlinear Core Correction + SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 14.00000000000 Z valence + -120.16929785833 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 2 Max angular momentum component + 899 Number of points in mesh + 3 6 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 5D 2 10.00 + 6S 0 2.00 + 6P 1 2.00 + + + + + + 0.00000000000E+00 6.97811114178E-10 1.41328740082E-09 2.14687605588E-09 + 2.89903559617E-09 3.67023614587E-09 4.46095973043E-09 5.27170057784E-09 + 6.10296542751E-09 6.95527384705E-09 7.82915855694E-09 8.72516576360E-09 + 9.64385550068E-09 1.05858019792E-08 1.15515939463E-08 1.25418350535E-08 + 1.35571442336E-08 1.45981560881E-08 1.56655212830E-08 1.67599069566E-08 + 1.78819971353E-08 1.90324931622E-08 2.02121141347E-08 2.14215973542E-08 + 2.26616987873E-08 2.39331935375E-08 2.52368763306E-08 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5.52389188845E-12 5.66348813075E-12 5.80632507826E-12 + 5.95307738808E-12 6.10316996852E-12 6.25729523267E-12 6.41529684183E-12 + 6.57690395369E-12 6.74305338649E-12 6.91287470445E-12 7.08723644728E-12 + 7.26606079542E-12 7.44887985779E-12 7.63686188444E-12 7.82892764465E-12 + 8.02617072934E-12 8.22835102158E-12 8.43519604475E-12 8.64767150651E-12 + 8.86486184375E-12 9.08785166229E-12 9.31637059952E-12 9.55016294442E-12 + 9.79020485543E-12 1.00357571343E-11 1.02875045105E-11 1.05457172110E-11 + 1.08097384095E-11 1.10808290887E-11 1.13578905382E-11 1.16422155151E-11 + 1.19336357225E-11 1.22313216353E-11 1.25372501134E-11 1.28497087330E-11 + 1.31702717857E-11 1.34986755486E-11 1.38341508580E-11 1.41789643697E-11 + 1.45305452863E-11 1.48916195595E-11 1.52612254852E-11 1.56385333318E-11 + 1.60263068821E-11 1.64217403621E-11 1.68273105322E-11 1.72422791387E-11 + 1.76662586338E-11 1.81009322499E-11 1.85446765684E-11 1.89990559291E-11 + 1.94642260225E-11 1.99386149241E-11 2.04249947896E-11 2.09211181267E-11 + 2.14287805690E-11 2.19479306718E-11 2.24771077327E-11 2.30194203806E-11 + 2.35714770708E-11 2.41363898011E-11 2.47132982800E-11 2.53005825405E-11 + 2.59018366957E-11 2.65134212029E-11 2.71379507422E-11 2.77752606774E-11 + 2.84229546845E-11 2.90849731073E-11 2.97572315012E-11 3.04427559996E-11 + 3.11406193656E-11 3.18488009946E-11 3.25709054812E-11 3.33026601830E-11 + 3.40466867752E-11 3.48027790605E-11 3.55672632697E-11 3.63451488300E-11 + 3.71300920863E-11 3.79263452883E-11 3.87308088023E-11 3.95455803481E-11 + 4.03634734899E-11 4.11916620115E-11 4.20247966621E-11 4.28621815596E-11 + 4.37052593811E-11 4.45460149059E-11 4.53917622139E-11 4.62359268397E-11 + 4.70762350759E-11 4.79161334280E-11 4.87427987836E-11 4.95667766768E-11 + 5.03766570556E-11 5.11730584035E-11 5.19549814049E-11 5.27093533087E-11 + 5.34464084821E-11 5.41528663554E-11 5.48258529560E-11 5.54662709345E-11 + 5.60563012716E-11 5.66046741511E-11 5.70965850836E-11 5.75280851866E-11 + 5.78947189285E-11 5.81771524063E-11 5.83826916433E-11 5.84921378780E-11 + 5.84960692173E-11 5.83916007589E-11 5.81492828493E-11 5.77767888285E-11 + 5.72479934667E-11 5.65491019729E-11 5.56723427459E-11 5.45800243222E-11 + 5.32777277759E-11 5.17278745687E-11 4.99134498163E-11 4.78152009994E-11 + 4.53888368993E-11 4.26307284529E-11 3.94933636156E-11 3.59471430204E-11 + 3.19650741540E-11 2.74853309001E-11 2.24931857131E-11 1.69283641046E-11 + 1.07433491659E-11 3.89401865673E-12 -3.69931338940E-12 -1.20699403075E-11 + -2.13013979593E-11 -3.14632033989E-11 -4.26223102955E-11 -5.48925434478E-11 + -6.83237026698E-11 -8.30427964939E-11 -9.91431979004E-11 -1.16743842655E-10 + -1.35956093506E-10 -1.56941573733E-10 -1.79806448976E-10 -2.04724251449E-10 + -2.31867389966E-10 -2.61391282929E-10 -2.93531771815E-10 -3.28449621268E-10 + -3.66402562103E-10 -4.07625093496E-10 -4.52365564199E-10 -5.00949436276E-10 + -5.53629415039E-10 -6.10764973413E-10 -6.72709435500E-10 -7.39830098633E-10 + -8.12575474667E-10 -8.91348301145E-10 -9.76654278045E-10 -1.06901092105E-09 + -1.16895563579E-09 -1.27714005823E-09 -1.39415741697E-09 -1.52074115518E-09 + -1.65763863367E-09 -1.80565261414E-09 -1.96571328151E-09 -2.13869033328E-09 + -2.32566161941E-09 -2.52770953600E-09 -2.74600493740E-09 -2.98189152104E-09 + -3.23666189182E-09 -3.51186297046E-09 -3.80908715027E-09 -4.13003299027E-09 + -4.47664580241E-09 -4.85083361178E-09 -5.25483629822E-09 -5.69096285101E-09 + -6.16171496392E-09 -6.66988418974E-09 -7.21829444645E-09 -7.81017002135E-09 + -8.44889517006E-09 -9.13811530330E-09 -9.88185978940E-09 -1.06842874268E-08 + -1.15500672019E-08 -1.24841228799E-08 -1.34917728822E-08 -1.45788711247E-08 + -1.57514862449E-08 -1.70163967878E-08 -1.83807961389E-08 -1.98524025361E-08 + -2.14397322229E-08 -2.31516467434E-08 -2.49979919192E-08 -2.69892305006E-08 + -2.91366400661E-08 -3.14525358498E-08 -3.39498981010E-08 -3.66430095048E-08 + -3.95471065590E-08 -4.26786146638E-08 -4.60554272732E-08 -4.96964757416E-08 + -5.36225061468E-08 -5.78557230644E-08 -6.24200240708E-08 -6.73414085510E-08 + -7.26474848878E-08 -7.83684243741E-08 -8.45365234205E-08 -9.11865681451E-08 + -9.83563800213E-08 -1.06086178111E-07 -1.14419804002E-07 -1.23404292872E-07 + -1.33090299702E-07 -1.43532748674E-07 -1.54790268191E-07 -1.66926624007E-07 + -1.80010243795E-07 -1.94114867495E-07 -2.09320316555E-07 -2.25712068348E-07 + -2.43382772370E-07 -2.62432022715E-07 -2.82967184248E-07 -3.05104293421E-07 + -3.28967828368E-07 -3.54692512081E-07 -3.82423350121E-07 -4.12316470200E-07 + -4.44540766389E-07 -4.79277329699E-07 -5.16722219182E-07 -5.57086376123E-07 + -6.00597055231E-07 -6.47499828456E-07 -6.98058345589E-07 -7.52557824874E-07 + -8.11305159037E-07 -8.74631048296E-07 -9.42892619439E-07 -1.01647383108E-06 + -1.09578926313E-06 -1.18128569965E-06 -1.27344422673E-06 -1.37278439653E-06 + -1.47986484852E-06 -1.59528889310E-06 -1.71970639787E-06 -1.85381746023E-06 + -1.99837775109E-06 -2.15420037210E-06 -2.32216285507E-06 -2.50321061855E-06 + -2.69836260393E-06 -2.90871766649E-06 -3.13545919585E-06 -3.37986376734E-06 + -3.64330677520E-06 -3.92727056622E-06 -4.23335395726E-06 -4.56327847784E-06 + -4.91890124161E-06 -5.30222329470E-06 -5.71540116029E-06 -6.16076053464E-06 + -6.64080613223E-06 -7.15823944949E-06 -7.71597145385E-06 -8.31713952243E-06 + -8.96512647204E-06 -9.66357627376E-06 -1.04164186637E-05 -1.12278879088E-05 + -1.21025481704E-05 -1.30453196456E-05 -1.40615034706E-05 -1.51568153298E-05 + -1.63374145766E-05 -1.76099397725E-05 -1.89815473909E-05 -2.04599481492E-05 + -2.20534551591E-05 -2.37710269161E-05 -2.56223185150E-05 -2.76177382415E-05 + -2.97685003356E-05 -3.20866944441E-05 -3.45853488691E-05 -3.72785047376E-05 + -4.01812971841E-05 -4.33100341759E-05 -4.66822953714E-05 -5.03170247421E-05 + -5.42346389752E-05 -5.84571434250E-05 -6.30082497963E-05 -6.79135156768E-05 + -7.32004829012E-05 -7.88988319054E-05 -8.50405514805E-05 -9.16601101543E-05 + -9.87946568973E-05 -1.06484223125E-04 -1.14771946674E-04 -1.23704317293E-04 + -1.33331425893E-04 -1.43707255541E-04 -1.54889973126E-04 -1.66942256889E-04 + -1.79931647247E-04 -1.93930915145E-04 -2.09018475577E-04 -2.25278816273E-04 + -2.42802969250E-04 -2.61689017735E-04 -2.82042632568E-04 -3.03977666999E-04 + -3.27616779186E-04 -3.53092111863E-04 -3.80546027840E-04 -4.10131882710E-04 + -4.42014885175E-04 -4.76372995093E-04 -5.13397906961E-04 -5.53296105848E-04 + -5.96289988993E-04 -6.42619097573E-04 -6.92541420006E-04 -7.46334798430E-04 + -8.04298454925E-04 -8.66754603821E-04 -9.34050221219E-04 -1.00655891477E-03 + -1.08468294969E-03 -1.16885543058E-03 -1.25954261884E-03 -1.35724646251E-03 + -1.46250727503E-03 -1.57590663237E-03 -1.69807048621E-03 -1.82967247705E-03 + -1.97143753419E-03 -2.12414569721E-03 -2.28863623022E-03 -2.46581204718E-03 + -2.65664441747E-03 -2.86217805547E-03 -3.08353653492E-03 -3.32192810022E-03 + -3.57865189990E-03 -3.85510461901E-03 -4.15278762445E-03 -4.47331455902E-03 + -4.81841947435E-03 -5.18996553154E-03 -5.58995424260E-03 -6.02053539655E-03 + -6.48401757827E-03 -6.98287941286E-03 -7.51978154071E-03 -8.09757931509E-03 + -8.71933637093E-03 -9.38833897202E-03 -1.01081112652E-02 -1.08824314733E-02 + -1.17153489754E-02 -1.26112024677E-02 -1.35746390687E-02 -1.46106345126E-02 + -1.57245144432E-02 -1.69219767320E-02 -1.82091150305E-02 -1.95924433331E-02 + -2.10789217375E-02 -2.26759833130E-02 -2.43915619964E-02 -2.62341216509E-02 + -2.82126860072E-02 -3.03368695923E-02 -3.26169094596E-02 -3.50636975644E-02 + -3.76888137337E-02 -4.05045588989E-02 -4.35239884194E-02 -4.67609452456E-02 + -5.02300924151E-02 -5.39469447243E-02 -5.79278988207E-02 -6.21902613520E-02 + -6.67522744718E-02 -7.16331377830E-02 -7.68530262798E-02 -8.24331026670E-02 + -8.83955234914E-02 -9.47634376294E-02 -1.01560975274E-01 -1.08813226626E-01 + -1.16546207450E-01 -1.24786810188E-01 -1.33562738100E-01 -1.42902419436E-01 + -1.52834899720E-01 -1.63389707950E-01 -1.74596694081E-01 -1.86485833847E-01 + -1.99086996338E-01 -2.12429670953E-01 -2.26542647866E-01 -2.41453647848E-01 + -2.57188895901E-01 -2.73772632647E-01 -2.91226558821E-01 -3.09569205782E-01 + -3.28815227115E-01 -3.48974605410E-01 -3.70051768105E-01 -3.92044608791E-01 + -4.14943408296E-01 -4.38729653609E-01 -4.63374752644E-01 -4.88838644488E-01 + -5.15068309147E-01 -5.41996180979E-01 -5.69538476444E-01 -5.97593450014E-01 + -6.26039596910E-01 -6.54733830397E-01 -6.83509665465E-01 -7.12175452754E-01 + -7.40512714939E-01 -7.68274648771E-01 -7.95184870873E-01 -8.20936495883E-01 + -8.45191653298E-01 -8.67581563123E-01 -8.87707305291E-01 -9.05141435367E-01 + -9.19430608506E-01 -9.30099387632E-01 -9.36655415599E-01 -9.38596129795E-01 + -9.35417190090E-01 -9.26622764119E-01 -9.11737778506E-01 -8.90322182377E-01 + -8.61987183747E-01 -8.26413305541E-01 -7.83369952233E-01 -7.32735989105E-01 + -6.74520598591E-01 -6.08883397897E-01 -5.36152485228E-01 -4.56838729187E-01 + -3.71644261139E-01 -2.81462795699E-01 -1.87369149048E-01 -9.05952282165E-02 + 7.51007279827E-03 1.05539052879E-01 2.02102261816E-01 2.95923217528E-01 + 3.85946424058E-01 4.71449789864E-01 5.52146329189E-01 6.28252014046E-01 + 7.00486991938E-01 7.69966855833E-01 8.37931107232E-01 9.05251124726E-01 + 9.71666760980E-01 1.03473123185E+00 1.08851863056E+00 1.12230074537E+00 + 1.11968372982E+00 1.05919791633E+00 9.18175368475E-01 6.83282184632E-01 + 3.72260582989E-01 8.57596865440E-02 -4.79860077585E-03 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 9 Number of nonzero Dij + 1 1 1.26865105773E+01 + 1 2 -3.51804287246E+00 + 2 2 2.32128994449E+00 + 3 3 8.83193719923E+00 + 3 4 6.95327685622E+00 + 4 4 8.20189272319E+00 + 5 5 3.73174961107E+01 + 5 6 -4.24593785094E+01 + 6 6 4.86262419884E+01 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 1.00000000000E+00 + 2 1.00000000000E+00 + 3 1.00000000000E+00 + 4 1.00000000000E+00 + 5 1.00000000000E+00 + + 1 1 0 i j (l(j)) + -3.15796338173E-01 Q_int + 0.00000000000E+00 1.45634220131E-16 5.97377202331E-16 1.37848363504E-15 + 2.51359188636E-15 4.02879979175E-15 5.95174445021E-15 8.31168623729E-15 + 1.11395972547E-14 1.44682544467E-14 1.83323376266E-14 2.27685326680E-14 + 2.78156401292E-14 3.35146895929E-14 3.99090600184E-14 4.70446064178E-14 + 5.49697931842E-14 6.37358344180E-14 7.33968416125E-14 8.40099790821E-14 + 9.56356275329E-14 1.08337556199E-13 1.22183103986E-13 1.37243370091E-13 + 1.53593414587E-13 1.71312469492E-13 1.90484160854E-13 2.11196742441E-13 + 2.33543341617E-13 2.57622218043E-13 2.83537035870E-13 3.11397150112E-13 + 3.41317907940E-13 3.73420965660E-13 4.07834622199E-13 4.44694169928E-13 + 4.84142263747E-13 5.26329309347E-13 5.71413871662E-13 6.19563104537E-13 + 6.70953202709E-13 7.25769877266E-13 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was generated with a Scalar-Relativistic Calculation + 1.80000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +3S 3 0 2.00 1.00000000000 1.80000000000 -5.53031517473 +3P 3 1 6.00 1.00000000000 1.80000000000 -3.78675441729 +4S 4 0 2.00 1.00000000000 1.80000000000 -0.89043639713 +3D 3 2 1.00 1.00000000000 1.80000000000 -1.18524461949 + + + + + 0 Version Number + Ti Element + US Ultrasoft pseudopotential + F Nonlinear Core Correction +SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 12.00000000000 Z valence + -115.34079641237 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 2 Max angular momentum component + 851 Number of points in mesh + 4 6 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 3S 0 2.00 + 3P 1 6.00 + 4S 0 2.00 + 3D 2 1.00 + + + + + + 0.00000000000E+00 1.92594586727E-06 3.88481309127E-06 5.87716441663E-06 + 7.90357220736E-06 9.96461861118E-06 1.20608957269E-05 1.41930057742E-05 + 1.63615612673E-05 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2.69331350737E-05 + 2.83496966978E-05 2.98405345003E-05 3.14095276419E-05 3.30607712434E-05 + 3.47985626801E-05 3.66274322882E-05 3.85521384947E-05 4.05776971197E-05 + 4.27093796302E-05 4.49527332560E-05 4.73135977502E-05 4.97981153500E-05 + 5.24127481384E-05 5.51642976118E-05 5.80599177635E-05 6.11071377720E-05 + 6.43138777789E-05 6.76884729571E-05 7.12396902056E-05 7.49767565115E-05 + 7.89093777811E-05 8.30477693916E-05 8.74026710109E-05 9.19853926178E-05 + 9.68078282354E-05 1.01882487360E-04 1.07222541323E-04 1.12841837979E-04 + 1.18754951732E-04 1.24977215140E-04 1.31524756916E-04 1.38414549277E-04 + 1.45664444629E-04 1.53293224494E-04 1.61320651791E-04 1.69767512349E-04 + 1.78655676920E-04 1.88008153810E-04 1.97849143618E-04 2.08204111698E-04 + 2.19099845320E-04 2.30564514743E-04 2.42627772182E-04 2.55320795356E-04 + 2.68676386271E-04 2.82729055261E-04 2.97515092832E-04 3.13072689689E-04 + 3.29442001975E-04 3.46665284685E-04 3.64786970358E-04 3.83853810040E-04 + 4.03914966465E-04 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6.57506394134E-03 + 6.91484126098E-03 7.27203571063E-03 7.64752803658E-03 8.04224242697E-03 + 8.45714862012E-03 8.89326401274E-03 9.35165591227E-03 9.83344384352E-03 + 1.03398019804E-02 1.08719616803E-02 1.14312140873E-02 1.20189128994E-02 + 1.26364771456E-02 1.32853942618E-02 1.39672230034E-02 1.46835967728E-02 + 1.54362268268E-02 1.62269057810E-02 1.70575111050E-02 1.79300088455E-02 + 1.88464574088E-02 1.98090115277E-02 2.08199262769E-02 2.18815613566E-02 + 2.29963853564E-02 2.41669802247E-02 2.53960458970E-02 2.66864050038E-02 + 2.80410076546E-02 2.94629365276E-02 3.09554118211E-02 3.25217965474E-02 + 3.41656017566E-02 3.58904920339E-02 3.77002908688E-02 3.95989862942E-02 + 4.15907365018E-02 4.36798754646E-02 4.58709187455E-02 4.81685690776E-02 + 5.05777222211E-02 5.31034724600E-02 5.57511184182E-02 5.85261683712E-02 + 6.14343458017E-02 6.44815944679E-02 6.76740835424E-02 7.10182122425E-02 + 7.45206143537E-02 7.81881622280E-02 8.20279704235E-02 8.60473988595E-02 + 9.02540552040E-02 9.46557970096E-02 9.92607324658E-02 1.04077220896E-01 + 1.09113871839E-01 1.14379543334E-01 1.19883338675E-01 1.25634602191E-01 + 1.31642912960E-01 1.37918077479E-01 1.44470119848E-01 1.51309270324E-01 + 1.58445951328E-01 1.65890761228E-01 1.73654455002E-01 1.81747922337E-01 + 1.90182162116E-01 1.98968253568E-01 2.08117323440E-01 2.17640508921E-01 + 2.27548916313E-01 2.37853574339E-01 2.48565382455E-01 2.59695053553E-01 + 2.71253050100E-01 2.83249514128E-01 2.95694190039E-01 3.08596339702E-01 + 3.21964649949E-01 3.35807130924E-01 3.50131006418E-01 3.64942592988E-01 + 3.80247171285E-01 3.96048844024E-01 4.12350385704E-01 4.29153077849E-01 + 4.46456534856E-01 4.64258514508E-01 4.82554718282E-01 5.01338575502E-01 + 5.20601016445E-01 5.40330229035E-01 5.60511404026E-01 5.81126463426E-01 + 6.02153777845E-01 6.23567867273E-01 6.45339091496E-01 6.67433325157E-01 + 6.89811623968E-01 7.12429877814E-01 7.35238457140E-01 7.58181851078E-01 + 7.81198300276E-01 8.04219429716E-01 8.27169879425E-01 8.49966943514E-01 + 8.72520214920E-01 8.94731247489E-01 9.16493234889E-01 9.37690719028E-01 + 9.58199328750E-01 9.77885564098E-01 9.96606628004E-01 1.01421032288E+00 + 1.03053501641E+00 1.04540969522E+00 1.05865411420E+00 1.07007906134E+00 + 1.07948674867E+00 1.08667135074E+00 1.09141970557E+00 1.09351219665E+00 + 1.09272383951E+00 1.08882558658E+00 1.08158587869E+00 1.07077245649E+00 + 1.05615445953E+00 1.03750482629E+00 1.01460302022E+00 9.87238092275E-01 + 9.55212101124E-01 9.18343894218E-01 8.76473264037E-01 8.29465471850E-01 + 7.77216140887E-01 7.19656495578E-01 6.56758930412E-01 5.88542862835E-01 + 5.15080826909E-01 4.36504735354E-01 3.53012226194E-01 2.64872990082E-01 + 1.72434944283E-01 7.61301041717E-02 -2.35200363669E-02 -1.25899822563E-01 + -2.30295705565E-01 -3.35893729938E-01 -4.41778561624E-01 -5.46934394929E-01 + -6.50248125940E-01 -7.50515193807E-01 -8.46448531731E-01 -9.36691073660E-01 + -1.01983228446E+00 -1.09442916347E+00 -1.15903216019E+00 -1.21221638458E+00 + -1.25261842983E+00 -1.27897900603E+00 -1.29019143662E+00 -1.28535585751E+00 + -1.26383868656E+00 -1.22533658772E+00 -1.16994370886E+00 -1.09822043662E+00 + -1.01126123817E+00 -9.10758363932E-01 -7.99057210349E-01 -6.79198011384E-01 + -5.54937173145E-01 -4.30740019702E-01 -3.11734898002E-01 -2.03616678956E-01 + -1.12484141823E-01 -4.46049906608E-02 -5.98514698044E-03 -2.71822987047E-03 + -3.03869970772E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 + + + 9 Number of nonzero Dij + 1 1 6.20399043571E-01 + 1 2 -1.70828352121E+00 + 2 2 6.45814896400E+00 + 3 3 9.47715620860E+00 + 3 4 -3.05053119637E+01 + 4 4 9.45846177680E+01 + 5 5 6.06744034999E+01 + 5 6 8.01802903965E+01 + 6 6 1.05728883129E+02 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 1.00000000000E+00 + 2 1.00000000000E+00 + 3 1.00000000000E+00 + 4 1.00000000000E+00 + 5 1.00000000000E+00 + + 1 1 0 i j (l(j)) + 6.75063702919E-02 Q_int + 0.00000000000E+00 -3.28241426098E-13 -1.33550493282E-12 -3.05661627978E-12 + -5.52779710228E-12 -8.78671637603E-12 -1.28725437136E-11 -1.78260045563E-11 + -2.36894373285E-11 -3.05068526225E-11 -3.83239944849E-11 -4.71884038788E-11 + -5.71494843969E-11 -6.82585703051E-11 -8.05689969977E-11 -9.41361739473E-11 + -1.09017660240E-10 -1.25273242781E-10 -1.42965017269E-10 -1.62157472034E-10 + -1.82917574835E-10 -2.05314862730E-10 -2.29421535114E-10 -2.55312550045E-10 + -2.83065723964E-10 -3.12761834943E-10 -3.44484729560E-10 -3.78321433551E-10 + -4.14362266354E-10 -4.52700959690E-10 -4.93434780322E-10 -5.36664657127E-10 + -5.82495312644E-10 -6.31035399247E-10 -6.82397640104E-10 -7.36698975096E-10 + -7.94060711854E-10 -8.54608682108E-10 -9.18473403522E-10 -9.85790247215E-10 + -1.05669961115E-09 -1.13134709963E-09 -1.20988370903E-09 -1.29246602015E-09 + -1.37925639719E-09 -1.47042319375E-09 -1.56614096610E-09 -1.66659069380E-09 + -1.77196000817E-09 -1.88244342866E-09 -1.99824260758E-09 -2.11956658328E-09 + -2.24663204231E-09 -2.37966359068E-09 -2.51889403459E-09 -2.66456467103E-09 + -2.81692558849E-09 -2.97623597822E-09 -3.14276445629E-09 -3.31678939699E-09 + -3.49859927784E-09 -3.68849303658E-09 -3.88678044073E-09 -4.09378246998E-09 + -4.30983171196E-09 -4.53527277173E-09 -4.77046269573E-09 -5.01577141033E-09 + -5.27158217576E-09 -5.53829205590E-09 -5.81631240436E-09 -6.10606936759E-09 + -6.40800440545E-09 -6.72257482997E-09 -7.05025436284E-09 -7.39153371237E-09 + -7.74692117051E-09 -8.11694323066E-09 -8.50214522699E-09 -8.90309199607E-09 + -9.32036856146E-09 -9.75458084220E-09 -1.02063563859E-08 -1.06763451273E-08 + -1.11652201735E-08 -1.16736786161E-08 -1.22024423719E-08 -1.27522590525E-08 + -1.33239028651E-08 -1.39181755429E-08 -1.45359073098E-08 -1.51779578772E-08 + -1.58452174762E-08 -1.65386079254E-08 -1.72590837360E-08 -1.80076332552E-08 + -1.87852798494E-08 -1.95930831285E-08 -2.04321402126E-08 -2.13035870432E-08 + -2.22085997397E-08 -2.31483960026E-08 -2.41242365663E-08 -2.51374267020E-08 + -2.61893177724E-08 -2.72813088414E-08 -2.84148483388E-08 -2.95914357833E-08 + -3.08126235655E-08 -3.20800187926E-08 -3.33952851969E-08 -3.47601451120E-08 + -3.61763815154E-08 -3.76458401444E-08 -3.91704316840E-08 -4.07521340316E-08 + -4.23929946400E-08 -4.40951329419E-08 -4.58607428591E-08 -4.76920953984E-08 + -4.95915413376E-08 -5.15615140059E-08 -5.36045321596E-08 -5.57232029589E-08 + -5.79202250475E-08 -6.01983917396E-08 -6.25605943177E-08 -6.50098254450E-08 + -6.75491826967E-08 -7.01818722140E-08 -7.29112124851E-08 -7.57406382581E-08 + -7.86737045897E-08 -8.17140910351E-08 -8.48656059838E-08 -8.81321911459E-08 + -9.15179261952E-08 -9.50270335734E-08 -9.86638834626E-08 -1.02432998930E-07 + -1.06339061251E-07 -1.10386915424E-07 -1.14581575865E-07 -1.18928232315E-07 + -1.23432255944E-07 -1.28099205671E-07 -1.32934834704E-07 -1.37945097310E-07 + -1.43136155818E-07 -1.48514387871E-07 -1.54086393927E-07 -1.59859005024E-07 + -1.65839290819E-07 -1.72034567903E-07 -1.78452408410E-07 -1.85100648928E-07 + -1.91987399723E-07 -1.99121054277E-07 -2.06510299175E-07 -2.14164124326E-07 + -2.22091833548E-07 -2.30303055527E-07 -2.38807755152E-07 -2.47616245258E-07 + -2.56739198773E-07 -2.66187661303E-07 -2.75973064143E-07 -2.86107237768E-07 + -2.96602425775E-07 -3.07471299339E-07 -3.18726972160E-07 -3.30383015954E-07 + -3.42453476476E-07 -3.54952890118E-07 -3.67896301096E-07 -3.81299279236E-07 + -3.95177938401E-07 -4.09548955560E-07 -4.24429590544E-07 -4.39837706497E-07 + -4.55791791058E-07 -4.72310978289E-07 -4.89415071397E-07 -5.07124566252E-07 + -5.25460675754E-07 -5.44445355067E-07 -5.64101327752E-07 -5.84452112844E-07 + -6.05522052892E-07 -6.27336343007E-07 -6.49921060957E-07 -6.73303198340E-07 + -6.97510692885E-07 -7.22572461911E-07 -7.48518437008E-07 -7.75379599953E-07 + -8.03188019949E-07 -8.31976892197E-07 -8.61780577882E-07 -8.92634645607E-07 + -9.24575914347E-07 -9.57642497959E-07 -9.91873851333E-07 -1.02731081823E-06 + -1.06399568088E-06 -1.10197221139E-06 -1.14128572508E-06 -1.18198313575E-06 + -1.22411301303E-06 -1.26772564184E-06 -1.31287308405E-06 -1.35960924246E-06 + -1.40798992718E-06 -1.45807292444E-06 -1.50991806807E-06 -1.56358731359E-06 + -1.61914481513E-06 -1.67665700527E-06 -1.73619267793E-06 -1.79782307431E-06 + -1.86162197228E-06 -1.92766577900E-06 -1.99603362728E-06 -2.06680747548E-06 + -2.14007221144E-06 -2.21591576027E-06 -2.29442919645E-06 -2.37570686029E-06 + -2.45984647887E-06 -2.54694929183E-06 -2.63712018208E-06 -2.73046781165E-06 + -2.82710476300E-06 -2.92714768593E-06 -3.03071745035E-06 -3.13793930528E-06 + -3.24894304415E-06 -3.36386317687E-06 -3.48283910892E-06 -3.60601532770E-06 + -3.73354159657E-06 -3.86557315691E-06 -4.00227093848E-06 -4.14380177863E-06 + 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2.72195397677E-03 2.79083339130E-03 2.86145512386E-03 + 2.93386316654E-03 3.00810270179E-03 3.08421999648E-03 3.16226251397E-03 + 3.24227889147E-03 3.32431901671E-03 3.40843402220E-03 3.49467631968E-03 + 3.58309967670E-03 3.67375921386E-03 3.76671115945E-03 3.86201415938E-03 + 3.95972714043E-03 4.05990929421E-03 4.16262717840E-03 4.26794064400E-03 + 4.37591732671E-03 4.48662357851E-03 4.60012932415E-03 4.71650488819E-03 + 4.83582144346E-03 4.95815602247E-03 5.08358074431E-03 5.21217887520E-03 + 5.34402510585E-03 5.47920541159E-03 5.61780166858E-03 5.75990163264E-03 + 5.90559221991E-03 6.05496454629E-03 6.20811303340E-03 6.36513024641E-03 + 6.52611521843E-03 6.69116910911E-03 6.86039157000E-03 7.03389138304E-03 + 7.21177271492E-03 7.39414955801E-03 7.58113192739E-03 7.77283811463E-03 + 7.96938724359E-03 8.17089975049E-03 8.37750179851E-03 8.58932157746E-03 + 8.80649064605E-03 9.02914256852E-03 9.25741758504E-03 9.49145539031E-03 + 9.73140205035E-03 9.97740499094E-03 1.02296194053E-02 1.04881986997E-02 + 1.07533045053E-02 1.10251008754E-02 1.13037562930E-02 1.15894425142E-02 + 1.18823371276E-02 1.21826212749E-02 1.24904803426E-02 1.28061046652E-02 + 1.31296902259E-02 1.34614362281E-02 1.38015479946E-02 1.41502353918E-02 + 1.45077142661E-02 1.48742050938E-02 1.52499337248E-02 1.56351323029E-02 + 1.60300385545E-02 1.64348960736E-02 1.68499535191E-02 1.72754680113E-02 + 1.77117002273E-02 1.81589200678E-02 1.86174019243E-02 1.90874283254E-02 + 1.95692875953E-02 2.00632773078E-02 2.05696995230E-02 2.10888661735E-02 + 2.16210959834E-02 2.21667153718E-02 2.27260585023E-02 2.32994693929E-02 + 2.38872982061E-02 2.44899061747E-02 2.51076610027E-02 2.57409414059E-02 + 2.63901345379E-02 2.70556365568E-02 2.77378547007E-02 2.84372050417E-02 + 2.91541140557E-02 2.98890189919E-02 3.06423677925E-02 3.14146186382E-02 + 3.22062420703E-02 3.30177185222E-02 3.38495421281E-02 3.47022170465E-02 + 3.55762609130E-02 3.64722037890E-02 3.73905881019E-02 3.83319697144E-02 + 3.92969184539E-02 4.02860164124E-02 4.12998617973E-02 4.23390654092E-02 + 4.34042535521E-02 4.44960687083E-02 4.56151633916E-02 4.67622182756E-02 + 4.79379115591E-02 4.91429575408E-02 5.03780704631E-02 5.16439951635E-02 + 5.29414836455E-02 5.42713155449E-02 5.56342764284E-02 5.70311850587E-02 + 5.84628681954E-02 5.99301779246E-02 6.14339826232E-02 6.29751747461E-02 + 6.45546660908E-02 6.61733863597E-02 6.78322972950E-02 6.95323656279E-02 + 7.12746009695E-02 7.30600181427E-02 7.48896692566E-02 7.67646201349E-02 + 7.86859692388E-02 8.06548331979E-02 8.26723614594E-02 8.47397218651E-02 + 8.68581161795E-02 8.90287667625E-02 9.12529292883E-02 9.35318826018E-02 + 9.58669377776E-02 9.82594347267E-02 1.00710740562E-01 1.03222255985E-01 + 1.05795409758E-01 1.08431665010E-01 1.11132513967E-01 1.13899483486E-01 + 1.16734131061E-01 1.19638052417E-01 1.22612870906E-01 1.25660251717E-01 + 1.28781889389E-01 1.31979517469E-01 1.35254905731E-01 1.38609860415E-01 + 1.42046225218E-01 1.45565881136E-01 1.49170749668E-01 1.52862790824E-01 + 1.56644001065E-01 1.60516423172E-01 1.64482134033E-01 1.68543256155E-01 + 1.72701951376E-01 1.76960423844E-01 1.81320920866E-01 1.85785731607E-01 + 1.90357189296E-01 1.95037669297E-01 1.99829592763E-01 2.04735422367E-01 + 2.09757669310E-01 2.14898884645E-01 2.20161666751E-01 2.25548660363E-01 + 2.31062552271E-01 2.36706075800E-01 2.42482010641E-01 2.48393179282E-01 + 2.54442450499E-01 2.60632738896E-01 2.66967001140E-01 2.73448240071E-01 + 2.80079502238E-01 2.86863877253E-01 2.93804497285E-01 3.00904537349E-01 + 3.08167213616E-01 3.15595783165E-01 3.23193542127E-01 3.30963825878E-01 + 3.38910006893E-01 3.47035492954E-01 3.55343727695E-01 3.63838186726E-01 + 3.72522376798E-01 3.81399833629E-01 3.90474120817E-01 3.99748825252E-01 + 4.09227557329E-01 4.18913945013E-01 4.28811634856E-01 4.38924284844E-01 + 4.49255563525E-01 4.59809145470E-01 4.70588706918E-01 4.81597922997E-01 + 4.92840460740E-01 5.04319976753E-01 5.16040110411E-01 5.28004478890E-01 + 5.40216671108E-01 5.52680241494E-01 5.65398703488E-01 5.78375521977E-01 + 5.91614106108E-01 6.05117801525E-01 6.18889881155E-01 6.32933536717E-01 + 6.47251869549E-01 6.61847879676E-01 6.76724456104E-01 6.91884365200E-01 + 7.07330238598E-01 7.23064561573E-01 7.39089659106E-01 7.55407682539E-01 + 7.72020595135E-01 7.88930156544E-01 8.06137906738E-01 8.23645149904E-01 + 8.41452935825E-01 8.59562042307E-01 8.77972955480E-01 8.96685849231E-01 + 9.15700565201E-01 9.35016589193E-01 9.54633029392E-01 9.74548592132E-01 + 9.94761556019E-01 1.01526974722E+00 1.03607051138E+00 1.05716068610E+00 + 1.07853657133E+00 1.10019389961E+00 1.12212780448E+00 1.14433278786E+00 + 1.16680268754E+00 1.18953064148E+00 1.21250905323E+00 1.23572955494E+00 + 1.25918297021E+00 1.28285927521E+00 1.30674755963E+00 1.33083598667E+00 + 1.35511175168E+00 1.37956104115E+00 1.40416898994E+00 1.42891963920E+00 + 1.45379589305E+00 1.47877947576E+00 1.50385088812E+00 1.52898936521E+00 + 1.55417283278E+00 1.57937786649E+00 1.60457964967E+00 1.62975193418E+00 + 1.65486700184E+00 1.67989562777E+00 1.70480704611E+00 1.72956891895E+00 + 1.75414730741E+00 1.77850664738E+00 1.80260972903E+00 1.82641768166E+00 + 1.84988996355E+00 1.87298435875E+00 1.89565698090E+00 1.91786228428E+00 + 1.93955308550E+00 1.96068059287E+00 1.98119444887E+00 2.00104278338E+00 + 2.02017228067E+00 2.03852826150E+00 2.05605478016E+00 2.07269474053E+00 + 2.08839002923E+00 2.10308167109E+00 2.11671000606E+00 2.12921488973E+00 + 2.14053592075E+00 2.15061269479E+00 2.15938508857E+00 2.16679357560E+00 + 2.17277957432E+00 2.17728583286E+00 2.18025684985E+00 2.18163933495E+00 + 2.18138271041E+00 2.17943965389E+00 2.17576668722E+00 2.17032480840E+00 + 2.16308017116E+00 2.15400481128E+00 2.14307741957E+00 2.13028416310E+00 + 2.11561955163E+00 2.09908735019E+00 2.08070153451E+00 2.06048728587E+00 + 2.03848202358E+00 2.01473646745E+00 1.98931572597E+00 1.96230040259E+00 + 1.93378770877E+00 1.90389257657E+00 1.87274875470E+00 1.84050987540E+00 + 1.80735047521E+00 1.77346694875E+00 1.73907841677E+00 1.70442748099E+00 + 1.66978084123E+00 1.63542974434E+00 1.60169023101E+00 1.56890314799E+00 + 1.53743388378E+00 1.50767179039E+00 1.48002924651E+00 1.45494031549E+00 + 1.43285895494E+00 1.41425672584E+00 1.39961995604E+00 1.38944630987E+00 + 1.38424071636E+00 1.38451061668E+00 1.39076048866E+00 1.40348561952E+00 + 1.42316510226E+00 1.45025404120E+00 1.48517497016E+00 1.52830849493E+00 + 1.57998319834E+00 1.64046486248E+00 1.70994508864E+00 1.78852942799E+00 + 1.87622515959E+00 1.97292889532E+00 2.07841422310E+00 2.19231963890E+00 + 2.31413706568E+00 2.44320128859E+00 2.57868068858E+00 2.71956968780E+00 + 2.86468335983E+00 3.01265469112E+00 3.16193499813E+00 3.31079802388E+00 + 3.45734823692E+00 3.59953383824E+00 3.73516495777E+00 3.86193745735E+00 + 3.97746269007E+00 4.07930345551E+00 4.16501625758E+00 4.23219981432E+00 + 4.27854956582E+00 4.30191770888E+00 4.30037802504E+00 4.27229448324E+00 + 4.21639229051E+00 4.13182972022E+00 4.01826869932E+00 3.87594175631E+00 + 3.70571254473E+00 3.50912675559E+00 3.28844980510E+00 3.04668724261E+00 + 2.78758333741E+00 2.51559276404E+00 2.23581969102E+00 1.95391784489E+00 + 1.67594425376E+00 1.40815831556E+00 1.15675657022E+00 9.27532051565E-01 + 7.25445346239E-01 5.54092526550E-01 4.15052987694E-01 3.07097985771E-01 + 2.25238403995E-01 1.61877637424E-01 1.14646462752E-01 8.27639149913E-02 + 6.52435177938E-02 6.08896737760E-02 6.82965884657E-02 8.58500736730E-02 + 1.11732575092E-01 1.43931763363E-01 1.80253012711E-01 2.18336066703E-01 + 2.55676157433E-01 2.89649797022E-01 3.17545403056E-01 3.36598842732E-01 + 3.44033928099E-01 3.37107461621E-01 3.13161528439E-01 2.69654360249E-01 + 2.04444446008E-01 1.13653870079E-01 1.30819970174E-02 -1.29455488816E-03 + 1.31404510999E-04 -9.42778801869E-06 5.01618092010E-06 4.00841403287E-06 + 4.48006924797E-06 4.75666630504E-06 5.00796824132E-06 5.22067335840E-06 + 5.39935273624E-06 + + + 8 Number of nonzero Dij + 1 1 -2.76146620334E+00 + 1 2 -4.96190766020E+00 + 2 2 -9.10490246137E+00 + 3 3 -2.59586808124E+00 + 3 4 -3.40671943107E+00 + 4 4 -4.48813513321E+00 + 5 5 4.24180706076E-02 + 6 6 5.88837200040E-02 + + + 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + 1 1 2 i j (l(j)) + 3.62719573110E-01 Q_int + 1.05728298781E-29 1.13962857555E-29 1.22838757947E-29 1.32405950304E-29 + 1.42718275315E-29 1.53833767002E-29 1.65814979321E-29 1.78729338188E-29 + 1.92649520929E-29 2.07653865283E-29 2.23826810256E-29 2.41259371316E-29 + 2.60049652591E-29 2.80303398968E-29 3.02134591184E-29 3.25666087268E-29 + 3.51030313943E-29 3.78370011874E-29 4.07839038965E-29 4.39603236207E-29 + 4.73841360979E-29 5.10746093027E-29 5.50525118793E-29 5.93402300203E-29 + 6.39618934479E-29 6.89435112071E-29 7.43131180354E-29 8.01009321320E-29 + 8.63395252149E-29 9.30640058226E-29 1.00312216892E-28 1.08124948727E-28 + 1.16546168546E-28 1.25623267920E-28 1.35407329471E-28 1.45953414348E-28 + 1.57320872090E-28 1.69573674626E-28 1.82780776283E-28 1.97016501838E-28 + 2.12360964790E-28 2.28900518209E-28 2.46728240701E-28 2.65944460222E-28 + 2.86657318682E-28 3.08983380536E-28 3.33048288758E-28 3.58987471923E-28 + 3.86946906343E-28 4.17083937570E-28 4.49568165884E-28 4.84582400736E-28 + 5.22323689537E-28 5.63004426567E-28 6.06853548258E-28 6.54117821556E-28 + 7.05063232645E-28 7.59976483816E-28 8.19166606925E-28 8.82966702510E-28 + 9.51735814363E-28 1.02586095010E-27 1.10575925908E-27 1.19188038002E-27 + 1.28470897132E-27 1.38476743864E-27 1.49261887471E-27 1.60887022830E-27 + 1.73417571984E-27 1.86924052319E-27 2.01482473405E-27 2.17174764755E-27 + 2.34089236891E-27 2.52321078326E-27 2.71972891249E-27 2.93155268933E-27 + 3.15987418116E-27 3.40597829849E-27 3.67125002601E-27 3.95718221676E-27 + 4.26538399338E-27 4.59758980364E-27 4.95566918133E-27 5.34163726727E-27 + 5.75766614982E-27 6.20609708859E-27 6.68945369022E-27 7.21045611029E-27 + 7.77203636142E-27 8.37735481350E-27 9.02981797917E-27 9.73309768443E-27 + 1.04911517323E-26 1.13082461759E-26 1.21889793264E-26 1.31383076303E-26 + 1.41615735630E-26 1.52645356939E-26 1.64534010936E-26 1.77348602654E-26 + 1.91161247965E-26 2.06049679426E-26 2.22097683727E-26 2.39395573215E-26 + 2.58040694135E-26 2.78137974463E-26 2.99800514401E-26 3.23150222865E-26 + 3.48318503543E-26 3.75446994387E-26 4.04688364700E-26 4.36207174306E-26 + 4.70180799630E-26 5.06800431908E-26 5.46272153146E-26 5.88818095868E-26 + 6.34677693205E-26 6.84109026332E-26 7.37390276857E-26 7.94821292325E-26 + 8.56725273656E-26 9.23450593996E-26 9.95372759238E-26 1.07289652123E-25 + 1.15645815559E-25 1.24652791686E-25 1.34361268499E-25 1.44825881782E-25 + 1.56105522583E-25 1.68263668626E-25 1.81368741547E-25 1.95494491942E-25 + 2.10720414407E-25 2.27132194910E-25 2.44822192998E-25 2.63889961561E-25 + 2.84442807081E-25 3.06596393516E-25 3.30475393213E-25 3.56214188516E-25 + 3.83957628028E-25 4.13861841759E-25 4.46095119774E-25 4.80838859265E-25 + 5.18288585391E-25 5.58655051623E-25 6.02165425785E-25 6.49064568475E-25 + 6.99616411052E-25 7.54105440941E-25 8.12838302631E-25 8.76145523356E-25 + 9.44383373183E-25 1.01793586997E-24 1.09721694048E-24 1.18267274980E-24 + 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b/pseudo/H.blyp-vbc.UPF @@ -0,0 +1,359 @@ + +Generated using ld1 code +Author: P. Giannozzi Generation date: 2001 +Info: Hydrogen BLYP 1s1 local VonBarth-Car + 0 The Pseudo was generated with a Non-Relativistic Calculation + 0.00000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +1S 0 0 1.00 0.94000000000 0.00000000000 0.00000000000 + + + + + 0 Version Number + H Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction + SLA LYP B88 BLYP BLYP Exchange-Correlation functional + 1.00000000000 Z valence + 0.00000000000 Total energy + 60.000000 240.00000 Suggested cutoff for wfc and rho + -1 Max angular momentum component + 243 Number of points in mesh + 1 0 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 1S 0 1.00 + + + + + + 3.35462627903E-04 3.52662164628E-04 3.70743540459E-04 3.89751968253E-04 + 4.09734978980E-04 4.30742540576E-04 4.52827182887E-04 4.76044129022E-04 + 5.00451433441E-04 5.26110127116E-04 5.53084370148E-04 5.81441612194E-04 + 6.11252761130E-04 6.42592360356E-04 6.75538775194E-04 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1.25421293369E-07 + 4.66663006728E-08 1.65039277745E-08 5.53304466364E-09 1.75343991582E-09 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 + --- a/pseudo/clean_ps +++ b/pseudo/clean_ps @@ -8,35 +8,6 @@ # Ni.rel-pbe-nd-rrkjus.UPF Rh.pbe-rrkjus_lb.UPF Si.rel-pbe-rrkj.UPF # Au.pz-rrkjus_aewfc.UPF -\rm -rf Al.pz-vbc.UPF >& /dev/null -\rm -rf Al.pbe-rrkj.UPF >& /dev/null -\rm -rf As.pz-bhs.UPF >& /dev/null -\rm -rf Cu.pz-d-rrkjus.UPF >& /dev/null -\rm -rf Cu.pbe-kjpaw.UPF >& /dev/null -\rm -rf Ni.pz-nd-rrkjus.UPF >& /dev/null -\rm -rf Ni.pbe-nd-rrkjus.UPF >& /dev/null -\rm -rf Fe.pz-nd-rrkjus.UPF >& /dev/null -\rm -rf Fe.rel-pbe-kjpaw.UPF >& /dev/null -\rm -rf Si.pz-vbc.UPF >& /dev/null -\rm -rf Si.pbe-rrkj.UPF >& /dev/null -\rm -rf C.pz-rrkjus.UPF >& /dev/null -\rm -rf C.pz-kjpaw.UPF >& /dev/null -\rm -rf C.pz-vbc.UPF >& /dev/null -\rm -rf C.pbe-rrkjus.UPF >& /dev/null -\rm -rf C.tpss-mt.UPF >& /dev/null -\rm -rf H.tpss-mt.UPF >& /dev/null -\rm -rf H.pbe-rrkjus.UPF >& /dev/null -\rm -rf H.pz-kjpaw.UPF >& /dev/null -\rm -rf H.pz-vbc.UPF >& /dev/null -\rm -rf O.pbe-rrkjus.UPF >& /dev/null -\rm -rf O.pz-rrkjus.UPF >& /dev/null -\rm -rf O.pz-van_ak.UPF >& /dev/null -\rm -rf Pt.rel-pz-n-rrkjus.UPF >& /dev/null -\rm -rf Au.rel-pz-kjpaw.UPF >& /dev/null -\rm -rf Pb.pz-d-van.UPF >& /dev/null -\rm -rf Ti.pz-sp-van_ak.UPF >& /dev/null - - \rm -rf vdW_kernel_table >& /dev/null --- /dev/null +++ b/pseudo/Al.pbe-rrkj.UPF @@ -0,0 +1,2054 @@ + +Generated using Andrea Dal Corso code (rrkj3) +Author: Andrea Dal Corso Generation date: unknown +Info: Al PBE 3s2 3p1 RRKJ3 + 0 The Pseudo was generated with a Non-Relativistic Calculation + 2.70000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +3S 1 0 2.00 2.70000000000 0.00000000000 0.00000000000 +3S 1 0 0.00 2.70000000000 0.00000000000 0.00000000000 +3P 2 1 1.00 2.70000000000 0.00000000000 0.00000000000 +3P 2 1 0.00 2.70000000000 0.00000000000 0.00000000000 +3D 3 2 -1.00 2.70000000000 0.00000000000 0.00000000000 + + + + + 0 Version Number + Al Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction + SLA PW PBE PBE PBE Exchange-Correlation functional + 3.00000000000 Z valence + -3.86795506860 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 2 Max angular momentum component + 879 Number of points in mesh + 2 4 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 3S 0 2.00 + 3P 1 1.00 + + + + + + 1.90673244359E-04 1.93554901421E-04 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1.58392690789E-34 4.71896407779E-35 1.38010828359E-35 3.96107446851E-36 + 1.11537977390E-36 3.08047103343E-37 8.34197533627E-38 + --- /dev/null +++ b/pseudo/Au.rel-pz-kjpaw.UPF @@ -0,0 +1,49564 @@ + + + Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) + Author: ADC + Generation date: 25Mar2010 + Pseudopotential type: PAW + Element: Au + Functional: SLA PZ NOGX NOGC + + Suggested minimum cutoff for wavefunctions: 27. Ry + Suggested minimum cutoff for charge density: 391. Ry + The Pseudo was generated with a Fully-Relativistic Calculation + Local Potential according to Troullier-Martins recipe, cutoff radius: 2.4000 + Pseudopotential contains additional information for spin-orbit calculations. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 6S 1 0 1.00 1.900 2.300 -0.448817 + 6P 2 1 0.00 2.000 2.400 -0.097730 + 6P 2 1 0.00 2.000 2.400 -0.055899 + 5D 3 2 4.00 1.800 2.200 -0.594217 + 5D 3 2 6.00 1.800 2.200 -0.481208 + Generation configuration: + 6S 1 0 1.00 1.900 2.300 -0.448815 + 6S 1 0 0.00 1.700 2.300 2.300000 + 6P 2 1 0.00 2.000 2.400 -0.097731 + 6P 2 1 0.00 2.000 2.400 -0.055899 + 6P 2 1 0.00 1.800 2.400 3.600000 + 6P 2 1 0.00 1.800 2.400 3.600000 + 5D 3 2 4.00 1.800 2.200 -0.594215 + 5D 3 2 6.00 1.800 2.200 -0.481205 + 5D 3 2 0.00 1.100 2.200 -0.300000 + 5D 3 2 0.00 1.100 2.200 -0.300000 + + Pseudization used: troullier-martins + + + + + + + + 1.154280969056350E-005 1.168800036289902E-005 1.183501730907066E-005 1.198388350077537E-005 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-2.686060048166975E-001 -2.652693274363239E-001 +-2.619740989280577E-001 -2.587198044057405E-001 -2.555059353792290E-001 -2.523319896749530E-001 +-2.491974713574349E-001 -2.461018906518146E-001 -2.430447638673066E-001 -2.400256133216296E-001 +-2.370439672663718E-001 -2.340993598132668E-001 -2.311913308614136E-001 -2.283194260253697E-001 +-2.254831965641604E-001 -2.226821993111648E-001 -2.199159966048598E-001 + + + --- /dev/null +++ b/pseudo/C.pz-kjpaw.UPF @@ -0,0 +1,9320 @@ + + + Generated using "atomic" code by A. Dal Corso (espresso distribution) + Author: "Lorenzo Paulatto" /paulatto@sissa.it/ + Generation date: 24Sep2008 + Pseudopotential type: PAW + Element: C + Functional: SLA PZ NOGX NOGC + + Suggested minimum cutoff for wavefunctions: 37. Ry + Suggested minimum cutoff for charge density: 147. Ry + The Pseudo was generated with a Non-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 1.1000 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 2S 1 0 2.00 1.000 1.300 -1.001950 + 2P 2 1 2.00 1.000 1.450 -0.398599 + Generation configuration: + 2S 1 0 2.00 1.000 1.300 -1.001950 + 2S 1 0 0.00 1.000 1.300 0.050000 + 2P 2 1 2.00 1.000 1.450 -0.398599 + 2P 2 1 0.00 1.000 1.450 0.050000 + 3D 3 2 -2.00 1.100 1.100 0.100000 + + Pseudization used: troullier-martins + + + + + + + + 1.519803275924194E-004 1.538920047781704E-004 1.558277279027637E-004 1.577877994268756E-004 + 1.597725256156700E-004 1.617822165866515E-004 1.638171863581231E-004 1.658777528982519E-004 + 1.679642381747518E-004 1.700769682051924E-004 1.722162731079395E-004 1.743824871537364E-004 + 1.765759488179350E-004 1.787970008333828E-004 1.810459902439763E-004 1.833232684588864E-004 + 1.856291913074672E-004 1.879641190948553E-004 1.903284166582679E-004 1.927224534240096E-004 + 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2.93957105736E-27 1.62382520339E-28 + 7.83654991209E-30 3.28348569103E-31 1.18669691154E-32 3.67433596966E-34 + 9.67734434217E-36 2.15195566003E-37 4.00887879315E-39 6.20557422183E-41 + 7.91415504591E-43 8.24165248194E-45 6.94315118305E-47 4.68587255342E-49 + 2.50772373570E-51 + --- /dev/null +++ b/pseudo/Fe.rel-pbe-kjpaw.UPF @@ -0,0 +1,46198 @@ + + + Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) + Author: ADC + Generation date: 1Apr2010 + Pseudopotential type: PAW + Element: Fe + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 38. Ry + Suggested minimum cutoff for charge density: 235. Ry + The Pseudo was generated with a Fully-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.1000 + Pseudopotential contains additional information for spin-orbit calculations. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 4S 1 0 1.70 1.700 2.200 -0.363845 + 4P 2 1 0.00 1.900 2.200 -0.088057 + 4P 2 1 0.00 1.900 2.200 -0.085228 + 3D 3 2 4.00 1.500 1.800 -0.463870 + 3D 3 2 2.30 1.500 1.800 -0.453080 + Generation configuration: + 4S 1 0 1.70 1.700 2.200 -0.363844 + 4S 1 0 0.00 1.500 2.200 2.300000 + 4P 2 1 0.00 1.900 2.200 -0.088058 + 4P 2 1 0.00 1.900 2.200 -0.085227 + 4P 2 1 0.00 1.500 2.200 2.500000 + 4P 2 1 0.00 1.500 2.200 2.500000 + 3D 3 2 4.00 1.500 1.800 -0.463869 + 3D 3 2 2.30 1.500 1.800 -0.453078 + 3D 3 2 0.00 0.700 1.800 -0.300000 + 3D 3 2 0.00 0.700 1.800 -0.300000 + + Pseudization used: troullier-martins + + + + + + + + 3.507238329055831E-005 3.551353956419316E-005 3.596024490063778E-005 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-1.581336490629857E-001 + + + --- /dev/null +++ b/pseudo/H.pz-kjpaw.UPF @@ -0,0 +1,4080 @@ + + + Generated using "atomic" code by A. Dal Corso (espresso distribution) + Author: "Lorenzo Paulatto" /paulatto@sissa.it/ + Generation date: 24Sep2008 + Pseudopotential type: PAW + Element: H + Functional: SLA PZ NOGX NOGC + + Suggested minimum cutoff for wavefunctions: 46. Ry + Suggested minimum cutoff for charge density: 201. Ry + The Pseudo was generated with a Non-Relativistic Calculation + L component and cutoff radius for Local Potential: 1 0.7500 + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 1S 1 0 1.00 0.900 1.000 -0.467325 + 2P 2 1 0.00 9.306 9.853 0.000000 + Generation configuration: + 1S 1 0 1.00 0.900 1.000 -0.467325 + 1S 1 0 0.00 0.900 1.000 0.050000 + 2P 2 1 0.00 0.750 0.750 0.000000 + + Pseudization used: troullier-martins + + + + + + + + 9.118819655545162E-004 9.233520286690222E-004 9.349663674165823E-004 9.467267965612539E-004 + 9.586351536940197E-004 9.706932995199089E-004 9.829031181487387E-004 9.952665173895113E-004 + 1.007785429048510E-003 1.020461809231155E-003 1.033297638647637E-003 1.046294922922419E-003 + 1.059455692907610E-003 1.072782005000297E-003 1.086275941463858E-003 1.099939610753318E-003 + 1.113775147844803E-003 1.127784714569132E-003 1.141970499949607E-003 1.156334720544058E-003 + 1.170879620791174E-003 1.185607473361213E-003 1.200520579511101E-003 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4.08461385106E-04 + 4.23733496949E-04 4.42868352459E-04 4.58237851656E-04 4.70270427976E-04 + 4.90498308506E-04 5.12712022675E-04 5.29689633587E-04 5.40818115256E-04 + 5.71484893640E-04 5.88249578275E-04 6.06634348542E-04 6.36460406719E-04 + 6.50786905664E-04 6.81343510432E-04 7.01893342363E-04 7.31595173536E-04 + 7.57179303755E-04 7.85012232452E-04 8.10193060004E-04 8.43790309831E-04 + 8.73273503166E-04 9.07771417353E-04 9.36598874851E-04 9.76914575074E-04 + 1.00632975144E-03 1.04460503425E-03 1.08878479595E-03 1.11834485179E-03 + 1.16836856067E-03 1.21109856111E-03 1.25034835543E-03 1.29696042286E-03 + 1.34343522357E-03 1.40187378604E-03 1.43951100184E-03 1.50130516502E-03 + 1.55631057889E-03 1.60701655554E-03 1.67396219696E-03 1.73205874161E-03 + 1.78737727159E-03 1.86602159355E-03 1.93108849035E-03 1.99969422697E-03 + 2.07301810495E-03 2.14284317861E-03 2.23314959459E-03 2.30495265797E-03 + 2.39731567842E-03 2.48306445585E-03 2.56741074928E-03 2.67263422821E-03 + 2.75710822785E-03 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2.00037825189E-02 + 2.07353420040E-02 2.14950624463E-02 2.22821550606E-02 2.30981068674E-02 + 2.39447723814E-02 2.48205128710E-02 2.57298794505E-02 2.66715863844E-02 + 2.76488661679E-02 2.86604422569E-02 2.97099912281E-02 3.07984430934E-02 + 3.19249055148E-02 3.30946556340E-02 3.43055080887E-02 3.55617269928E-02 + 3.68633793247E-02 3.82123035524E-02 3.96118480707E-02 4.10612422819E-02 + 4.25644057863E-02 4.41217156754E-02 4.57368795454E-02 4.74103309363E-02 + 4.91456809517E-02 5.09441304165E-02 5.28080901428E-02 5.47400620345E-02 + 5.67435540439E-02 5.88190160742E-02 6.09711033540E-02 6.32015896181E-02 + 6.55135633785E-02 6.79100417991E-02 7.03937771539E-02 7.29686148112E-02 + 7.56373333302E-02 7.84031661303E-02 8.12705518956E-02 8.42418833652E-02 + 8.73224893575E-02 9.05146393908E-02 9.38241933546E-02 9.72538841376E-02 + 1.00808634648E-01 1.04493483526E-01 1.08312257969E-01 1.12270711552E-01 + 1.16373210078E-01 1.20625349509E-01 1.25032456679E-01 1.29600122154E-01 + 1.34334421527E-01 1.39240981572E-01 1.44326209020E-01 1.49596979718E-01 + 1.55059336339E-01 1.60720626938E-01 1.66588007024E-01 1.72668940855E-01 + 1.78970973549E-01 1.85502394063E-01 1.92271223515E-01 1.99286221764E-01 + 2.06556161951E-01 2.14090303686E-01 2.21898144766E-01 2.29989689709E-01 + 2.38374861957E-01 2.47064576895E-01 2.56069486319E-01 2.65401369705E-01 + 2.75071451947E-01 2.85092168656E-01 2.95476264992E-01 3.06236444318E-01 + 3.17386274562E-01 3.28940084350E-01 3.40911839686E-01 3.53316767976E-01 + 3.66170298151E-01 3.79488581835E-01 3.93287928581E-01 4.07585801694E-01 + 4.22399832293E-01 4.37748311047E-01 4.53650433458E-01 4.70125774669E-01 + 4.87194583275E-01 5.04878147430E-01 5.23198028688E-01 5.42176800687E-01 + 5.61837793867E-01 5.82205010180E-01 6.03303373172E-01 6.25158623262E-01 + 6.47797335044E-01 6.71246997762E-01 6.95536071051E-01 7.20693887929E-01 + 7.46750753414E-01 7.73738066183E-01 8.01688178792E-01 8.30634557476E-01 + 8.60611666631E-01 8.91655259341E-01 9.23802080491E-01 9.57090202406E-01 + 9.91558756006E-01 1.02724828555E+00 1.06420052742E+00 1.10245852672E+00 + 1.14206673372E+00 1.18307093771E+00 1.22551833660E+00 1.26945759230E+00 + 1.31493887509E+00 1.36201376672E+00 1.41073553548E+00 1.46115887743E+00 + 1.51334018353E+00 1.56733746913E+00 1.62321036858E+00 1.68102024522E+00 + 1.74083019055E+00 1.80270495219E+00 1.86671116135E+00 1.93291712823E+00 + 2.00139303562E+00 2.07221083469E+00 2.14544432908E+00 2.22116916603E+00 + 2.29946283270E+00 2.38040463093E+00 2.46407576994E+00 2.55055922975E+00 + 2.63993984817E+00 2.73230424530E+00 2.82774085030E+00 2.92633977197E+00 + 3.02819288978E+00 3.13339368357E+00 3.24203725125E+00 3.35422020333E+00 + 3.47004059750E+00 3.58959783011E+00 3.71299256907E+00 3.84032658294E+00 + 3.97170264109E+00 4.10722437623E+00 4.24699606705E+00 4.39112251820E+00 + 4.53970879508E+00 4.69286004521E+00 4.85068121901E+00 5.01327681571E+00 + 5.18075056894E+00 5.35320513645E+00 5.53074174404E+00 5.71345977272E+00 + 5.90145639609E+00 6.09482605191E+00 6.29366003808E+00 6.49804589664E+00 + 6.70806692335E+00 6.92380149256E+00 7.14532244243E+00 7.37269634924E+00 + 7.60598278240E+00 7.84523348650E+00 8.09049154199E+00 8.34179043264E+00 + 8.59915307861E+00 8.86259080553E+00 9.13210224315E+00 9.40767217658E+00 + 9.68927030911E+00 9.97684998612E+00 1.02703468251E+01 1.05696772962E+01 + 1.08747372226E+01 1.11854002206E+01 1.15015160567E+01 1.18229089566E+01 + 1.21493758267E+01 1.24806844293E+01 1.28165714772E+01 1.31567406911E+01 + 1.35008607836E+01 1.38485634056E+01 1.41994410498E+01 1.45530449145E+01 + 1.49088827511E+01 1.52664166835E+01 1.56250610436E+01 1.59841801952E+01 + 1.63430864034E+01 1.67010377370E+01 1.70572360348E+01 1.74108249595E+01 + 1.77608881552E+01 1.81064475446E+01 1.84464617803E+01 1.87798249016E+01 + 1.91053652050E+01 1.94218443913E+01 1.97279570093E+01 2.00223302448E+01 + 2.03035241042E+01 2.05700320312E+01 2.08202820146E+01 2.10526382367E+01 + 2.12654033134E+01 2.14568211952E+01 2.16250807693E+01 2.17683202450E+01 + 2.18846323597E+01 2.19720704905E+01 2.20286557146E+01 2.20523848853E+01 + 2.20412397867E+01 2.19931974104E+01 2.19062414196E+01 2.17783748338E+01 + 2.16076339831E+01 2.13921037582E+01 2.11299341828E+01 2.08193583076E+01 + 2.04587114413E+01 2.00464516821E+01 1.95811817227E+01 1.90616718770E+01 + 1.84868842400E+01 1.78559978868E+01 1.71684349849E+01 1.64238876556E+01 + 1.56223453947E+01 1.47641228432E+01 1.38498876302E+01 1.28806880125E+01 + 1.18579799594E+01 1.07836533168E+01 9.66005663618E+00 8.49002019306E+00 + 7.27687672076E+00 6.02447928759E+00 4.73721576099E+00 3.42001921986E+00 + 2.07837367371E+00 7.18314391468E-01 -6.53577864170E-01 -2.03018943574E+00 + -3.40389394385E+00 -4.76658079349E+00 -6.10969275729E+00 -7.42427337490E+00 + -8.70102487948E+00 -9.93037732693E+00 -1.11025695537E+01 -1.22077956081E+01 + -1.32364250721E+01 -1.41789104414E+01 -1.50258449333E+01 -1.57680839699E+01 + -1.63968796262E+01 -1.69040281679E+01 -1.72820306066E+01 -1.75242660136E+01 + -1.76251770821E+01 -1.75804671612E+01 -1.73873076796E+01 -1.70445545303E+01 + -1.65529715988E+01 -1.59154592128E+01 -1.51372848044E+01 -1.42263126057E+01 + -1.31932286366E+01 -1.20517567072E+01 -1.08188605337E+01 -9.51492648799E+00 + -8.16392085096E+00 -6.79351484270E+00 -5.43517008442E+00 -4.12417660005E+00 + -2.89963480099E+00 -1.80437380246E+00 -8.84785122263E-01 -1.90676373004E-01 + 2.25972992176E-01 3.02586321542E-01 5.26805051639E-02 -5.38246105434E-03 + 3.81866344776E-04 -1.86699609073E-04 -1.26976685792E-04 -1.29642990225E-04 + -1.26171119331E-04 -1.23361007545E-04 -1.20538667002E-04 -1.17772031972E-04 + -1.15055078716E-04 + + + 9 Number of nonzero Dij + 1 1 3.27935660591E-01 + 1 2 -3.01697405549E-01 + 2 2 2.78004782013E-01 + 3 3 4.40780200954E-02 + 3 4 6.66508274041E-02 + 4 4 1.00797301645E-01 + 5 5 3.72331139720E+00 + 5 6 4.08405916142E+00 + 6 6 4.47666102890E+00 + + + 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + 1 1 0 i j (l(j)) + -1.22421876386E-01 Q_int + 6.85092401437E-11 7.01733513329E-11 7.18778843104E-11 7.36238209340E-11 + 7.54121669115E-11 7.72439523795E-11 7.91202324969E-11 8.10420880527E-11 + 8.30106260888E-11 8.50269805374E-11 8.70923128742E-11 8.92078127875E-11 + 9.13746988637E-11 9.35942192888E-11 9.58676525678E-11 9.81963082608E-11 + 1.00581527738E-10 1.03024684951E-10 1.05527187226E-10 1.08090476073E-10 + 1.10716028017E-10 1.13405355449E-10 1.16160007495E-10 1.18981570910E-10 + 1.21871670994E-10 1.24831972522E-10 1.27864180710E-10 1.30970042194E-10 + 1.34151346035E-10 1.37409924751E-10 1.40747655375E-10 1.44166460530E-10 + 1.47668309542E-10 1.51255219574E-10 1.54929256782E-10 1.58692537515E-10 + 1.62547229525E-10 1.66495553220E-10 1.70539782945E-10 1.74682248285E-10 + 1.78925335416E-10 1.83271488471E-10 1.87723210956E-10 1.92283067183E-10 + 1.96953683755E-10 2.01737751076E-10 2.06638024900E-10 2.11657327920E-10 + 2.16798551390E-10 2.22064656798E-10 2.27458677565E-10 2.32983720794E-10 + 2.38642969062E-10 2.44439682251E-10 2.50377199427E-10 2.56458940762E-10 + 2.62688409506E-10 2.69069194004E-10 2.75604969763E-10 2.82299501568E-10 + 2.89156645653E-10 2.96180351921E-10 3.03374666218E-10 3.10743732667E-10 + 3.18291796052E-10 3.26023204263E-10 3.33942410803E-10 3.42053977351E-10 + 3.50362576391E-10 3.58872993904E-10 3.67590132122E-10 3.76519012355E-10 + 3.85664777881E-10 3.95032696912E-10 4.04628165623E-10 4.14456711267E-10 + 4.24523995353E-10 4.34835816912E-10 4.45398115834E-10 4.56216976290E-10 + 4.67298630239E-10 4.78649461015E-10 4.90276007004E-10 5.02184965415E-10 + 5.14383196129E-10 5.26877725660E-10 5.39675751195E-10 5.52784644745E-10 + 5.66211957388E-10 5.79965423620E-10 5.94052965811E-10 6.08482698766E-10 + 6.23262934402E-10 6.38402186535E-10 6.53909175783E-10 6.69792834592E-10 + 6.86062312378E-10 7.02726980799E-10 7.19796439155E-10 7.37280519913E-10 + 7.55189294375E-10 7.73533078479E-10 7.92322438736E-10 8.11568198325E-10 + 8.31281443320E-10 8.51473529079E-10 8.72156086786E-10 8.93341030150E-10 + 9.15040562265E-10 9.37267182644E-10 9.60033694413E-10 9.83353211693E-10 + 1.00723916715E-09 1.03170531973E-09 1.05676576259E-09 1.08243493122E-09 + 1.10872761173E-09 1.13565894941E-09 1.16324445743E-09 1.19150002578E-09 + 1.22044193040E-09 1.25008684260E-09 1.28045183865E-09 1.31155440957E-09 + 1.34341247127E-09 1.37604437484E-09 1.40946891710E-09 1.44370535149E-09 + 1.47877339907E-09 1.51469325997E-09 1.55148562498E-09 1.58917168744E-09 + 1.62777315554E-09 1.66731226470E-09 1.70781179051E-09 1.74929506172E-09 + 1.79178597380E-09 1.83530900260E-09 1.87988921852E-09 1.92555230092E-09 + 1.97232455291E-09 2.02023291651E-09 2.06930498818E-09 2.11956903469E-09 + 2.17105400942E-09 2.22378956903E-09 2.27780609055E-09 2.33313468888E-09 + 2.38980723469E-09 2.44785637282E-09 2.50731554103E-09 2.56821898931E-09 + 2.63060179958E-09 2.69449990592E-09 2.75995011522E-09 2.82699012846E-09 + 2.89565856236E-09 2.96599497164E-09 3.03803987183E-09 3.11183476256E-09 + 3.18742215153E-09 3.26484557893E-09 3.34414964255E-09 3.42538002348E-09 + 3.50858351240E-09 3.59380803655E-09 3.68110268732E-09 3.77051774853E-09 + 3.86210472542E-09 3.95591637428E-09 4.05200673287E-09 4.15043115151E-09 + 4.25124632502E-09 4.35451032532E-09 4.46028263489E-09 4.56862418107E-09 + 4.67959737111E-09 4.79326612816E-09 4.90969592804E-09 5.02895383699E-09 + 5.15110855031E-09 5.27623043189E-09 5.40439155477E-09 5.53566574264E-09 + 5.67012861239E-09 5.80785761761E-09 5.94893209328E-09 6.09343330140E-09 + 6.24144447782E-09 6.39305088020E-09 6.54833983711E-09 6.70740079832E-09 + 6.87032538633E-09 7.03720744915E-09 7.20814311436E-09 7.38323084445E-09 + 7.56257149359E-09 7.74626836566E-09 7.93442727379E-09 8.12715660132E-09 + 8.32456736417E-09 8.52677327486E-09 8.73389080795E-09 8.94603926715E-09 + 9.16334085406E-09 9.38592073852E-09 9.61390713071E-09 9.84743135503E-09 + 1.00866279257E-08 1.03316346243E-08 1.05825925791E-08 1.08396463463E-08 + 1.11029439933E-08 1.13726371841E-08 1.16488812665E-08 1.19318353617E-08 + 1.22216624559E-08 1.25185294942E-08 1.28226074767E-08 1.31340715570E-08 + 1.34531011432E-08 1.37798800011E-08 1.41145963600E-08 1.44574430215E-08 + 1.48086174700E-08 1.51683219868E-08 1.55367637664E-08 1.59141550361E-08 + 1.63007131780E-08 1.66966608544E-08 1.71022261358E-08 1.75176426324E-08 + 1.79431496289E-08 1.83789922217E-08 1.88254214608E-08 1.92826944936E-08 + 1.97510747139E-08 2.02308319128E-08 2.07222424345E-08 2.12255893356E-08 + 2.17411625476E-08 2.22692590443E-08 2.28101830129E-08 2.33642460288E-08 + 2.39317672355E-08 2.45130735280E-08 2.51084997413E-08 2.57183888433E-08 + 2.63430921321E-08 2.69829694385E-08 2.76383893334E-08 2.83097293394E-08 + 2.89973761492E-08 2.97017258473E-08 3.04231841391E-08 3.11621665835E-08 + 3.19190988332E-08 3.26944168793E-08 3.34885673025E-08 3.43020075302E-08 + 3.51352061001E-08 3.59886429300E-08 3.68628095941E-08 3.77582096061E-08 + 3.86753587092E-08 3.96147851731E-08 4.05770300984E-08 4.15626477277E-08 + 4.25722057654E-08 4.36062857043E-08 4.46654831603E-08 4.57504082157E-08 + 4.68616857706E-08 4.79999559023E-08 4.91658742343E-08 5.03601123135E-08 + 5.15833579974E-08 5.28363158496E-08 5.41197075459E-08 5.54342722899E-08 + 5.67807672383E-08 5.81599679371E-08 5.95726687685E-08 6.10196834075E-08 + 6.25018452911E-08 6.40200080982E-08 6.55750462405E-08 6.71678553668E-08 + 6.87993528780E-08 7.04704784557E-08 7.21821946033E-08 7.39354871998E-08 + 7.57313660678E-08 7.75708655545E-08 7.94550451278E-08 8.13849899858E-08 + 8.33618116816E-08 8.53866487635E-08 8.74606674303E-08 8.95850622027E-08 + 9.17610566109E-08 9.39899038994E-08 9.62728877477E-08 9.86113230101E-08 + 1.01006556472E-07 1.03459967626E-07 1.05972969464E-07 1.08547009293E-07 + 1.11183569568E-07 1.13884168743E-07 1.16650362147E-07 1.19483742880E-07 + 1.22385942727E-07 1.25358633100E-07 1.28403525998E-07 1.31522374995E-07 + 1.34716976246E-07 1.37989169524E-07 1.41340839275E-07 1.44773915706E-07 + 1.48290375895E-07 1.51892244928E-07 1.55581597063E-07 1.59360556926E-07 + 1.63231300735E-07 1.67196057548E-07 1.71257110547E-07 1.75416798355E-07 + 1.79677516377E-07 1.84041718182E-07 1.88511916911E-07 1.93090686725E-07 + 1.97780664289E-07 2.02584550281E-07 2.07505110954E-07 2.12545179721E-07 + 2.17707658790E-07 2.22995520829E-07 2.28411810678E-07 2.33959647101E-07 + 2.39642224580E-07 2.45462815148E-07 2.51424770277E-07 2.57531522802E-07 + 2.63786588894E-07 2.70193570085E-07 2.76756155339E-07 2.83478123168E-07 + 2.90363343813E-07 2.97415781460E-07 3.04639496528E-07 3.12038647996E-07 + 3.19617495798E-07 3.27380403271E-07 3.35331839663E-07 3.43476382700E-07 + 3.51818721223E-07 3.60363657874E-07 3.69116111863E-07 3.78081121793E-07 + 3.87263848555E-07 3.96669578291E-07 4.06303725437E-07 4.16171835829E-07 + 4.26279589889E-07 4.36632805892E-07 4.47237443304E-07 4.58099606207E-07 + 4.69225546804E-07 4.80621669012E-07 4.92294532135E-07 5.04250854634E-07 + 5.16497517983E-07 5.29041570621E-07 5.41890231997E-07 5.55050896715E-07 + 5.68531138777E-07 5.82338715931E-07 5.96481574126E-07 6.10967852063E-07 + 6.25805885875E-07 6.41004213903E-07 6.56571581595E-07 6.72516946526E-07 + 6.88849483529E-07 7.05578589963E-07 7.22713891100E-07 7.40265245640E-07 + 7.58242751368E-07 7.76656750938E-07 7.95517837806E-07 8.14836862294E-07 + 8.34624937815E-07 8.54893447235E-07 8.75654049395E-07 8.96918685791E-07 + 9.18699587411E-07 9.41009281740E-07 9.63860599932E-07 9.87266684154E-07 + 1.01124099511E-06 1.03579731975E-06 1.06094977915E-06 1.08671283658E-06 + 1.11310130582E-06 1.14013035957E-06 1.16781553818E-06 1.19617275851E-06 + 1.22521832304E-06 1.25496892915E-06 1.28544167872E-06 1.31665408785E-06 + 1.34862409690E-06 1.38137008069E-06 1.41491085905E-06 1.44926570752E-06 + 1.48445436834E-06 1.52049706176E-06 1.55741449754E-06 1.59522788677E-06 + 1.63395895395E-06 1.67362994939E-06 1.71426366188E-06 1.75588343168E-06 + 1.79851316380E-06 1.84217734163E-06 1.88690104084E-06 1.93270994369E-06 + 1.97963035363E-06 2.02768921023E-06 2.07691410453E-06 2.12733329471E-06 + 2.17897572214E-06 2.23187102781E-06 2.28604956917E-06 2.34154243738E-06 + 2.39838147489E-06 2.45659929357E-06 2.51622929315E-06 2.57730568016E-06 + 2.63986348731E-06 2.70393859332E-06 2.76956774325E-06 2.83678856925E-06 + 2.90563961187E-06 2.97616034185E-06 3.04839118238E-06 3.12237353197E-06 + 3.19814978780E-06 3.27576336964E-06 3.35525874433E-06 3.43668145083E-06 + 3.52007812590E-06 3.60549653031E-06 3.69298557576E-06 3.78259535235E-06 + 3.87437715674E-06 3.96838352096E-06 4.06466824186E-06 4.16328641137E-06 + 4.26429444728E-06 4.36775012492E-06 4.47371260944E-06 4.58224248897E-06 + 4.69340180841E-06 4.80725410416E-06 4.92386443952E-06 5.04329944103E-06 + 5.16562733553E-06 5.29091798820E-06 5.41924294141E-06 5.55067545447E-06 + 5.68529054433E-06 5.82316502717E-06 5.96437756103E-06 6.10900868932E-06 + 6.25714088538E-06 6.40885859807E-06 6.56424829842E-06 6.72339852725E-06 + 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2.50397954138E-05 2.56436534203E-05 + 2.62619648487E-05 2.68950702481E-05 2.75433179229E-05 2.82070640964E-05 + 2.88866730762E-05 2.95825174230E-05 3.02949781218E-05 3.10244447558E-05 + 3.17713156833E-05 3.25359982170E-05 3.33189088063E-05 3.41204732221E-05 + 3.49411267444E-05 3.57813143525E-05 3.66414909179E-05 3.75221213994E-05 + 3.84236810417E-05 3.93466555754E-05 4.02915414202E-05 4.12588458902E-05 + 4.22490874016E-05 4.32627956829E-05 4.43005119869E-05 4.53627893051E-05 + 4.64501925837E-05 4.75632989424E-05 4.87026978937E-05 4.98689915651E-05 + 5.10627949220E-05 5.22847359922E-05 5.35354560918E-05 5.48156100519E-05 + 5.61258664460E-05 5.74669078187E-05 5.88394309139E-05 6.02441469041E-05 + 6.16817816185E-05 6.31530757722E-05 6.46587851934E-05 6.61996810501E-05 + 6.77765500762E-05 6.93901947949E-05 7.10414337404E-05 7.27311016777E-05 + 7.44600498186E-05 7.62291460352E-05 7.80392750687E-05 7.98913387348E-05 + 8.17862561235E-05 8.37249637933E-05 8.57084159598E-05 8.77375846770E-05 + 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1.09512228049E+01 1.26611355045E+01 1.42835047807E+01 1.58023906220E+01 + 1.72016197566E+01 1.84649996053E+01 1.95765696563E+01 2.05208918530E+01 + 2.12833807500E+01 2.18506731300E+01 2.22110353846E+01 2.23548051574E+01 + 2.22748617256E+01 2.19671171490E+01 2.14310174195E+01 2.06700397221E+01 + 1.96921687167E+01 1.85103311174E+01 1.71427645543E+01 1.56132932787E+01 + 1.39514805488E+01 1.21926251196E+01 1.03775681669E+01 8.55227673658E+00 + 6.76717123149E+00 5.07616869003E+00 3.53540933129E+00 2.20171956050E+00 + 1.13025199214E+00 3.75389620500E-01 -3.18961803696E-02 2.62701254491E-03 + -2.05796085494E-04 1.48228007642E-05 -8.99524545517E-07 3.05752517738E-08 + 2.33241532643E-09 -1.63651228101E-09 4.10479029951E-10 7.56578933034E-10 + 3.34120433653E-10 + + + 6 Number of nonzero Dij + 1 1 3.04819256173E-01 + 1 2 -1.86159251284E-01 + 2 2 1.13662727111E-01 + 3 3 9.04309052733E-02 + 3 4 2.32721033135E-03 + 4 4 -1.66727004489E-02 + + + 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + 1 1 0 i j (l(j)) + -1.45079016865E-01 Q_int + -1.13820910205E-04 -1.17286818500E-04 -1.20858251310E-04 -1.24538420599E-04 + -1.28330636038E-04 -1.32238307982E-04 -1.36264950523E-04 -1.40414184647E-04 + -1.44689741475E-04 -1.49095465616E-04 -1.53635318608E-04 -1.58313382475E-04 + -1.63133863380E-04 -1.68101095401E-04 -1.73219544412E-04 -1.78493812083E-04 + -1.83928640007E-04 -1.89528913945E-04 -1.95299668202E-04 -2.01246090135E-04 + -2.07373524802E-04 -2.13687479740E-04 -2.20193629901E-04 -2.26897822730E-04 + -2.33806083392E-04 -2.40924620170E-04 -2.48259830014E-04 -2.55818304262E-04 + -2.63606834535E-04 -2.71632418805E-04 -2.79902267657E-04 -2.88423810722E-04 + -2.97204703324E-04 -3.06252833310E-04 -3.15576328100E-04 -3.25183561937E-04 + -3.35083163366E-04 -3.45284022929E-04 -3.55795301099E-04 -3.66626436448E-04 + -3.77787154062E-04 -3.89287474209E-04 -4.01137721268E-04 -4.13348532925E-04 + -4.25930869643E-04 -4.38896024424E-04 -4.52255632853E-04 -4.66021683452E-04 + -4.80206528339E-04 -4.94822894207E-04 -5.09883893635E-04 -5.25403036730E-04 + -5.41394243129E-04 -5.57871854344E-04 -5.74850646490E-04 -5.92345843384E-04 + -6.10373130038E-04 -6.28948666554E-04 -6.48089102430E-04 -6.67811591296E-04 + -6.88133806088E-04 -7.09073954665E-04 -7.30650795904E-04 -7.52883656256E-04 + -7.75792446808E-04 -7.99397680841E-04 -8.23720491907E-04 -8.48782652448E-04 + -8.74606592959E-04 -9.01215421718E-04 -9.28632945094E-04 -9.56883688464E-04 + -9.85992917730E-04 -1.01598666148E-03 -1.04689173380E-03 -1.07873575773E-03 + -1.11154718945E-03 -1.14535534316E-03 -1.18019041662E-03 -1.21608351756E-03 + -1.25306669075E-03 -1.29117294589E-03 -1.33043628635E-03 -1.37089173870E-03 + -1.41257538308E-03 -1.45552438448E-03 -1.49977702495E-03 -1.54537273666E-03 + -1.59235213596E-03 -1.64075705840E-03 -1.69063059480E-03 -1.74201712826E-03 + -1.79496237229E-03 -1.84951341003E-03 -1.90571873452E-03 -1.96362829018E-03 + 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9.64203716807E+01 9.65592472373E+01 9.66791900487E+01 + 9.67796246208E+01 9.68599725971E+01 9.69196542276E+01 9.69580775789E+01 + 9.69746502427E+01 9.69687725850E+01 9.69398442447E+01 9.68872564738E+01 + 9.68104071628E+01 9.67086810032E+01 9.65814677044E+01 9.64281588822E+01 + 9.62481411332E+01 9.60408062361E+01 9.58055449020E+01 9.55417577445E+01 + 9.52488431802E+01 9.49262102695E+01 9.45732709795E+01 9.41894513326E+01 + 9.37741793663E+01 9.33269014885E+01 9.28470743905E+01 9.23341678464E+01 + 9.17876723341E+01 9.12070914047E+01 9.05919494003E+01 8.99417959165E+01 + 8.92562043548E+01 8.85347715081E+01 8.77771229052E+01 8.69829200539E+01 + 8.61518526645E+01 8.52836495281E+01 8.43780790544E+01 8.34349496605E+01 + 8.24541164334E+01 8.14354781774E+01 8.03789941529E+01 7.92846668931E+01 + 7.81525637819E+01 7.69828094310E+01 7.57755964383E+01 7.45311871277E+01 + 7.32499093845E+01 7.19321755099E+01 7.05784717741E+01 6.91893726426E+01 + 6.77655361090E+01 6.63077217535E+01 6.48167734215E+01 6.32936461159E+01 + 6.17393948541E+01 6.01551873058E+01 5.85422995842E+01 5.69021342684E+01 + 5.52362079034E+01 5.35461691646E+01 5.18337927512E+01 5.01009911567E+01 + 4.83498157627E+01 4.65824554497E+01 4.48012478182E+01 4.30086787316E+01 + 4.12073823222E+01 3.94001514580E+01 3.75899304899E+01 3.57798213502E+01 + 3.39730889580E+01 3.21731502330E+01 3.03835903380E+01 2.86081444186E+01 + 2.68507115717E+01 2.51153421207E+01 2.34062370394E+01 2.17277482284E+01 + 2.00843681109E+01 1.84807238095E+01 1.69215711318E+01 1.54117844491E+01 + 1.39563466819E+01 1.25603356109E+01 1.12289092070E+01 9.96729523852E+00 + 8.78076430106E+00 7.67461791215E+00 6.65416278981E+00 5.72468683474E+00 + 4.89143084988E+00 4.15956009657E+00 3.53413442424E+00 3.02006604538E+00 + 2.62208903344E+00 2.34471479195E+00 2.19218648837E+00 2.16843127494E+00 + 2.27701460682E+00 2.52107837368E+00 2.90328801601E+00 3.42577099453E+00 + 4.09005199510E+00 4.89698373614E+00 5.84667967990E+00 6.93843878648E+00 + 8.17066756296E+00 9.54080471617E+00 1.10452381694E+01 1.26792239955E+01 + 1.44368029698E+01 1.63107158785E+01 1.82923229842E+01 2.03715197274E+01 + 2.25366587309E+01 2.47744751149E+01 2.70700122749E+01 2.94065614878E+01 + 3.17656045451E+01 3.41267680900E+01 3.64677914029E+01 3.87645094494E+01 + 4.09908511525E+01 4.31188605790E+01 4.51187449723E+01 4.69589439752E+01 + 4.86062372648E+01 5.00258854264E+01 5.11818074301E+01 5.20368131838E+01 + 5.25528756358E+01 5.26914656407E+01 5.24139437774E+01 5.16820206030E+01 + 5.04582872016E+01 4.87068219183E+01 4.63938787032E+01 4.34886597471E+01 + 3.99641789934E+01 3.57982072033E+01 3.09743194668E+01 2.54830163514E+01 + 1.93229341798E+01 1.25021289817E+01 5.03941277697E+00 -3.03426602873E+00 + -1.16744300044E+01 -2.08217069923E+01 -3.04005291182E+01 -4.03179624979E+01 + -5.04627384450E+01 -6.07045780540E+01 -7.08939248000E+01 -8.08622301769E+01 + -9.04229492259E+01 -9.93734726686E+01 -1.07498226669E+02 -1.14573251140E+02 + -1.20372611522E+02 -1.24677069628E+02 -1.27285526158E+02 -1.28029829366E+02 + -1.26793669137E+02 -1.23536388330E+02 -1.18322701019E+02 -1.11280086984E+02 + -1.02331253145E+02 -9.13296399112E+01 -7.81233050403E+01 -6.25504652418E+01 + -4.44835616164E+01 -2.34005101686E+01 -2.56702845870E+00 2.55461683120E-01 + -2.54225932365E-02 2.52992651484E-03 -2.51782586737E-04 2.50825530197E-05 + -2.53156209926E-06 2.45317629639E-07 -2.03028963340E-08 2.99640281602E-10 + 1.51253894431E-08 + + + 3 Number of nonzero Dij + 1 1 -4.21433600343E-02 + 1 2 -3.00168022536E-02 + 2 2 -2.08411904985E-02 + + + 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + 1 1 0 i j (l(j)) + 1.86345478544E-02 Q_int + 3.57843450182E-06 3.65072134542E-06 3.72446838509E-06 3.79970511488E-06 + 3.87646162450E-06 3.95476861131E-06 4.03465739268E-06 4.11615991842E-06 + 4.19930878360E-06 4.28413724153E-06 4.37067921713E-06 4.45896932039E-06 + 4.54904286029E-06 4.64093585884E-06 4.73468506554E-06 4.83032797200E-06 + 4.92790282697E-06 5.02744865162E-06 5.12900525510E-06 5.23261325049E-06 + 5.33831407101E-06 5.44614998654E-06 5.55616412059E-06 5.66840046745E-06 + 5.78290390983E-06 5.89972023673E-06 6.01889616179E-06 6.14047934193E-06 + 6.26451839639E-06 6.39106292615E-06 6.52016353375E-06 6.65187184349E-06 + 6.78624052209E-06 6.92332329969E-06 7.06317499133E-06 7.20585151882E-06 + 7.35140993313E-06 7.49990843712E-06 7.65140640882E-06 7.80596442513E-06 + 7.96364428601E-06 8.12450903917E-06 8.28862300527E-06 8.45605180354E-06 + 8.62686237804E-06 8.80112302439E-06 8.97890341700E-06 9.16027463692E-06 + 9.34530920022E-06 9.53408108693E-06 9.72666577057E-06 9.92314024831E-06 + 1.01235830717E-05 1.03280743779E-05 1.05366959219E-05 1.07495311091E-05 + 1.09666650283E-05 1.11881844861E-05 1.14141780413E-05 1.16447360401E-05 + 1.18799506526E-05 1.21199159091E-05 1.23647277380E-05 1.26144840037E-05 + 1.28692845460E-05 1.31292312198E-05 1.33944279357E-05 1.36649807012E-05 + 1.39409976638E-05 1.42225891530E-05 1.45098677252E-05 1.48029482084E-05 + 1.51019477475E-05 1.54069858518E-05 1.57181844420E-05 1.60356678989E-05 + 1.63595631136E-05 1.66899995373E-05 1.70271092333E-05 1.73710269295E-05 + 1.77218900724E-05 1.80798388815E-05 1.84450164053E-05 1.88175685784E-05 + 1.91976442797E-05 1.95853953915E-05 1.99809768602E-05 2.03845467577E-05 + 2.07962663449E-05 2.12163001356E-05 2.16448159619E-05 2.20819850414E-05 + 2.25279820450E-05 2.29829851669E-05 2.34471761949E-05 2.39207405834E-05 + 2.44038675268E-05 2.48967500351E-05 2.53995850105E-05 2.59125733259E-05 + 2.64359199044E-05 2.69698338017E-05 2.75145282882E-05 2.80702209349E-05 + 2.86371336988E-05 2.92154930122E-05 2.98055298721E-05 3.04074799322E-05 + 3.10215835967E-05 3.16480861155E-05 3.22872376822E-05 3.29392935331E-05 + 3.36045140486E-05 3.42831648569E-05 3.49755169394E-05 3.56818467382E-05 + 3.64024362659E-05 3.71375732177E-05 3.78875510855E-05 3.86526692744E-05 + 3.94332332215E-05 4.02295545170E-05 4.10419510282E-05 4.18707470250E-05 + 4.27162733088E-05 4.35788673439E-05 4.44588733906E-05 4.53566426424E-05 + 4.62725333647E-05 4.72069110370E-05 4.81601484974E-05 4.91326260905E-05 + 5.01247318179E-05 5.11368614918E-05 5.21694188917E-05 5.32228159242E-05 + 5.42974727860E-05 5.53938181298E-05 5.65122892343E-05 5.76533321767E-05 + 5.88174020090E-05 6.00049629383E-05 6.12164885096E-05 6.24524617932E-05 + 6.37133755751E-05 6.49997325522E-05 6.63120455300E-05 6.76508376250E-05 + 6.90166424717E-05 7.04100044321E-05 7.18314788109E-05 7.32816320744E-05 + 7.47610420730E-05 7.62702982696E-05 7.78100019712E-05 7.93807665656E-05 + 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######################################################################## check_neb () { + $ECHO "Checking $1-$2...\c" # get reference number of neb iterations n0=`grep 'neb: convergence' $1.ref | awk '{print $1}'` # get reference activation energy (truncated to 4 significant digits) @@ -105,6 +106,7 @@ # function to test scf calculations - usage: check_scf "file prefix" ######################################################################## check_cp () { + echo "Checking $1-$2...\c" fname=$1.ref$2 # get reference total energy (cut to 6 significant digits) e0=`grep "total energy =" $fname | tail -1 | awk '{printf "%18.6f\n", $4}'` @@ -207,7 +209,6 @@ for file in $files do name=`basename $file .in1` - $ECHO "Checking $name...\c" ### # run the code in the scratch directory # @@ -219,7 +220,7 @@ do if test -f $TESTDIR/$name.in$i ; then get_pp $TESTDIR/$name.in$i - $ECHO ".$i.\c" + $ECHO "Running $name-$i..." steps=`echo $steps $i` $PARA_PREFIX $ESPRESSO_ROOT/bin/cp.x $PARA_POSTFIX \ -inp $TESTDIR/$name.in$i > $TESTDIR/$name.out$i @@ -244,7 +245,7 @@ # # Specific test for NEB # - check_neb $name + check_neb $name $i # else # debian/patches/pseudopotential_dir.patch0000664000000000000000000000314112244431732015716 0ustar # use /usr/share/espresso/pseudo as directory for pseudo-potentials if the # environment variable is missing and $HOME/espresso/pseudo does not exist. --- a/Modules/read_namelists.f90 +++ b/Modules/read_namelists.f90 @@ -15,6 +15,8 @@ ! USE kinds, ONLY : DP USE input_parameters + USE iotk_module, ONLY : iotk_free_unit, iotk_open_write, iotk_close_write + USE io_files, ONLY : delete_if_present ! IMPLICIT NONE ! @@ -56,6 +58,8 @@ ! CHARACTER(LEN=2) :: prog ! ... specify the calling program ! + INTEGER :: iunpse, ierr + ! ! IF ( prog == 'PW' ) THEN title = ' ' @@ -98,6 +102,23 @@ IF ( TRIM( pseudo_dir ) == ' ') THEN CALL get_env( 'HOME', pseudo_dir ) pseudo_dir = TRIM( pseudo_dir ) // '/espresso/pseudo/' + CALL iotk_free_unit( iunpse ) + ! + ! ... it is not obvious how to check for the existence of a + ! ... directory with iotk, so we try to create a file in + ! ... $HOME/espresso/pseudo to see if that directory exists + ! ... and remove the auxiliary file again afterwards + ! + CALL iotk_open_write ( iunpse, FILE = TRIM( pseudo_dir ) // '.x', IERR=ierr ) + IF( ierr /= 0 ) THEN + ! + ! ... use the system wide default + ! + pseudo_dir = '/usr/share/espresso/pseudo/' + ELSE + CALL iotk_close_write( iunpse ) + END IF + CALL delete_if_present( TRIM( pseudo_dir ) // '.x' ) END IF ! refg = 0.05_DP