XSpectra/0000755000700200004540000000000012053440273011606 5ustar marsamoscmXSpectra/examples/0000755000700200004540000000000012053440276013427 5ustar marsamoscmXSpectra/examples/reference/0000755000700200004540000000000012053440301015352 5ustar marsamoscmXSpectra/examples/reference/diamondh.xspectra_fermi.in0000644000700200004540000000037612053145631022515 0ustar marsamoscm &input_xspectra calculation='fermi_level', prefix='diamondh', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', xread_wf=.true., / &plot / &pseudos filecore='C.wfc', / &cut_occ / 4 4 4 0 0 0 XSpectra/examples/reference/SiO2.scf.out0000644000700200004540000004473312053145631017454 0ustar marsamoscm Program PWSCF v.4.1CVS starts ... Today is 4Jun2009 at 17:48:41 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 WARNING: atomic wfc # 2 for atom type 1 has zero norm WARNING: atomic wfc # 2 for atom type 2 has zero norm file O_PBE_USPP.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 40 npp = 40 ncplane = 1600 Planes per process (smooth): nr3s= 30 npps= 30 ncplanes= 729 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 40 889 23595 30 475 9203 151 1559 bravais-lattice index = 4 lattice parameter (a_0) = 9.2863 a.u. unit-cell volume = 762.9417 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 150.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) celldm(1)= 9.286303 celldm(2)= 0.000000 celldm(3)= 1.100100 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.100100 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.909008 ) PseudoPot. # 1 for Si read from file Si_PBE_USPP.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file Si_PBE_USPP.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file O_PBE_USPP.UPF Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sih 4.00 28.08600 Si( 1.00) Si 4.00 28.08600 Si( 1.00) O 6.00 15.99940 O ( 1.00) 2 Sym.Ops. (no inversion) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cryst. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) point group C_2 (2) there are 2 classes the character table: E C2 A 1.00 1.00 B 1.00 -1.00 the symmetry operations in each class: E 1 C2 2 Cartesian axes site n. atom positions (a_0 units) 1 Sih tau( 1) = ( 0.4700000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( -0.2350000 0.4070319 0.7334000 ) 3 Si tau( 3) = ( -0.2350000 -0.4070319 0.3667000 ) 4 O tau( 4) = ( 0.2792500 0.2318350 0.1308019 ) 5 O tau( 5) = ( 0.0611500 0.3577551 0.6025981 ) 6 O tau( 6) = ( -0.3404000 0.1259201 0.8642019 ) 7 O tau( 7) = ( -0.3404000 -0.1259201 0.2358981 ) 8 O tau( 8) = ( 0.0611500 -0.3577551 0.4975019 ) 9 O tau( 9) = ( 0.2792500 -0.2318350 -0.1308019 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Sih tau( 1) = ( 0.4700000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.0000000 0.4700000 0.6666667 ) 3 Si tau( 3) = ( -0.4700000 -0.4700000 0.3333333 ) 4 O tau( 4) = ( 0.4131000 0.2677000 0.1189000 ) 5 O tau( 5) = ( 0.2677000 0.4131000 0.5477667 ) 6 O tau( 6) = ( -0.2677000 0.1454000 0.7855667 ) 7 O tau( 7) = ( -0.4131000 -0.1454000 0.2144333 ) 8 O tau( 8) = ( -0.1454000 -0.4131000 0.4522333 ) 9 O tau( 9) = ( 0.1454000 -0.2677000 -0.1189000 ) number of k points= 6 gaussian broad. (Ry)= 0.0300 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4545041), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5773503 -0.4545041), wk = 0.2500000 k( 5) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.5000000 k( 6) = ( 0.5000000 -0.2886751 -0.4545041), wk = 0.5000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.5000000 k( 6) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.5000000 G cutoff = 327.6553 ( 23595 G-vectors) FFT grid: ( 40, 40, 40) G cutoff = 174.7495 ( 9203 G-vectors) smooth grid: ( 27, 27, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 1178, 30) NL pseudopotentials 1.29 Mb ( 1178, 72) Each V/rho on FFT grid 0.98 Mb ( 64000) Each G-vector array 0.18 Mb ( 23595) G-vector shells 0.01 Mb ( 1138) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 1178, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.03 Mb ( 72, 30) Arrays for rho mixing 7.81 Mb ( 64000, 8) Initial potential from superposition of free atoms starting charge 45.37526, renormalised to 48.00000 Starting wfc are 60 atomic wfcs total cpu time spent up to now is 6.48 secs per-process dynamical memory: 21.3 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.09E-04, avg # of iterations = 1.7 total cpu time spent up to now is 15.43 secs total energy = -215.47826794 Ry Harris-Foulkes estimate = -215.53468342 Ry estimated scf accuracy < 0.33685122 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 19.11 secs total energy = -215.48161360 Ry Harris-Foulkes estimate = -215.48995077 Ry estimated scf accuracy < 0.11741017 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 2.7 total cpu time spent up to now is 22.99 secs total energy = -215.48815357 Ry Harris-Foulkes estimate = -215.48820121 Ry estimated scf accuracy < 0.01954285 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 4.7 total cpu time spent up to now is 27.12 secs total energy = -215.48974555 Ry Harris-Foulkes estimate = -215.48963237 Ry estimated scf accuracy < 0.00051904 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.7 total cpu time spent up to now is 32.79 secs total energy = -215.48999703 Ry Harris-Foulkes estimate = -215.48989184 Ry estimated scf accuracy < 0.00003216 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 37.49 secs total energy = -215.49005415 Ry Harris-Foulkes estimate = -215.49000496 Ry estimated scf accuracy < 0.00000913 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 3.0 total cpu time spent up to now is 42.59 secs total energy = -215.49008257 Ry Harris-Foulkes estimate = -215.49005797 Ry estimated scf accuracy < 0.00000292 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 2.5 total cpu time spent up to now is 47.30 secs total energy = -215.49009524 Ry Harris-Foulkes estimate = -215.49008311 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 52.87 secs total energy = -215.49010121 Ry Harris-Foulkes estimate = -215.49009525 Ry estimated scf accuracy < 4.0E-09 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.41E-12, avg # of iterations = 3.0 total cpu time spent up to now is 58.11 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1155 PWs) bands (ev): -17.0334 -15.5439 -15.5432 -14.9186 -14.8904 -14.8896 -5.7053 -5.7051 -2.9612 -2.9296 -2.7420 -2.7418 -0.3559 -0.3556 -0.1432 0.1125 1.0266 1.0270 1.0458 1.5611 1.5616 1.8715 2.2461 2.2465 8.5471 12.0141 12.0141 12.4598 12.4600 14.3774 occupation numbers 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.0000-0.4545 ( 1178 PWs) bands (ev): -16.5782 -16.5775 -14.9317 -14.9147 -14.9139 -14.8691 -6.7838 -3.7867 -3.7863 -3.1130 -3.1126 -2.2079 -0.1516 -0.1510 -0.0524 0.5108 0.5114 0.6780 0.6782 0.9906 1.3044 2.3399 2.3400 2.4292 10.5342 10.5350 11.7234 12.4599 12.4602 13.3749 occupation numbers 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000-0.5774 0.0000 ( 1150 PWs) bands (ev): -16.5545 -16.0878 -15.4933 -14.9799 -14.9429 -14.9202 -5.8544 -4.8542 -3.3991 -2.9537 -2.9160 -2.1394 -0.4926 -0.3446 -0.1052 0.2737 0.4648 0.8078 0.8894 1.4566 1.5187 1.7938 2.3038 2.5349 10.8541 11.6301 12.3931 12.4139 13.2561 13.3438 occupation numbers 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000-0.5774-0.4545 ( 1140 PWs) bands (ev): -16.4867 -16.0555 -15.6172 -15.0016 -14.9318 -14.9111 -5.6872 -4.7586 -3.9004 -2.8272 -2.5641 -2.4471 -0.6170 -0.5910 0.1213 0.4585 0.4729 1.0148 1.2993 1.4355 1.6749 1.7249 1.9562 2.3604 11.5725 12.0567 12.3288 12.5029 12.9247 13.1935 occupation numbers 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000-0.2887 0.0000 ( 1150 PWs) bands (ev): -16.5540 -16.0884 -15.4938 -14.9796 -14.9439 -14.9190 -5.8545 -4.8539 -3.3993 -2.9541 -2.9156 -2.1395 -0.4923 -0.3447 -0.1058 0.2730 0.4649 0.8083 0.8903 1.4561 1.5191 1.7939 2.3042 2.5344 10.8543 11.6302 12.3931 12.4142 13.2561 13.3440 occupation numbers 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000-0.2887-0.4545 ( 1140 PWs) bands (ev): -16.4862 -16.0560 -15.6176 -15.0020 -14.9318 -14.9100 -5.6873 -4.7583 -3.9004 -2.8276 -2.5640 -2.4470 -0.6170 -0.5911 0.1214 0.4579 0.4729 1.0150 1.2994 1.4354 1.6744 1.7248 1.9573 2.3604 11.5727 12.0570 12.3284 12.5031 12.9248 13.1935 occupation numbers 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 the Fermi energy is 8.2035 ev ! total energy = -215.49010689 Ry Harris-Foulkes estimate = -215.49010121 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -102.06252077 Ry hartree contribution = 76.26211162 Ry xc contribution = -50.59623333 Ry ewald contribution = -139.09368184 Ry smearing contrib. (-TS) = 0.00021742 Ry convergence has been achieved in 10 iterations Writing output data file SiO2.save PWSCF : 0m58.27s CPU time, 1m 3.70s wall time init_run : 6.02s CPU electrons : 51.63s CPU Called by init_run: wfcinit : 2.28s CPU potinit : 0.40s CPU Called by electrons: c_bands : 37.42s CPU ( 11 calls, 3.402 s avg) sum_band : 9.19s CPU ( 11 calls, 0.835 s avg) v_of_rho : 1.65s CPU ( 11 calls, 0.150 s avg) v_h : 0.09s CPU ( 11 calls, 0.008 s avg) v_xc : 1.55s CPU ( 11 calls, 0.141 s avg) newd : 3.50s CPU ( 11 calls, 0.318 s avg) mix_rho : 0.16s CPU ( 11 calls, 0.015 s avg) Called by c_bands: init_us_2 : 0.36s CPU ( 138 calls, 0.003 s avg) cegterg : 36.31s CPU ( 66 calls, 0.550 s avg) Called by sum_band: sum_band:bec : 0.01s CPU ( 66 calls, 0.000 s avg) addusdens : 3.67s CPU ( 11 calls, 0.334 s avg) Called by *egterg: h_psi : 23.53s CPU ( 261 calls, 0.090 s avg) s_psi : 3.80s CPU ( 261 calls, 0.015 s avg) g_psi : 0.15s CPU ( 189 calls, 0.001 s avg) cdiaghg : 1.70s CPU ( 249 calls, 0.007 s avg) cegterg:over : 4.06s CPU ( 189 calls, 0.021 s avg) cegterg:upda : 2.15s CPU ( 189 calls, 0.011 s avg) cegterg:last : 1.47s CPU ( 66 calls, 0.022 s avg) Called by h_psi: h_psi:vloc : 15.85s CPU ( 261 calls, 0.061 s avg) h_psi:vnl : 7.61s CPU ( 261 calls, 0.029 s avg) add_vuspsi : 3.82s CPU ( 261 calls, 0.015 s avg) General routines calbec : 5.12s CPU ( 327 calls, 0.016 s avg) cft3s : 16.04s CPU ( 13326 calls, 0.001 s avg) interpolate : 0.19s CPU ( 22 calls, 0.009 s avg) davcio : 0.62s CPU ( 210 calls, 0.003 s avg) Parallel routines XSpectra/examples/reference/NiO.scf.out0000644000700200004540000010115312053145631017353 0ustar marsamoscm Program PWSCF v.4.1CVS starts ... Today is 4Jun2009 at 17:57:34 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni_PBE_TM_2pj.UPF: wavefunction(s) 3S 3P 3D renormalized file Ni_PBE_TM_2pj.UPF: wavefunction(s) 3S 3P 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 54 npp = 54 ncplane = 2916 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 54 1151 19477 54 1151 19477 287 2437 bravais-lattice index = 5 lattice parameter (a_0) = 9.6715 a.u. unit-cell volume = 246.2189 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 48.00 (up: 24.00, down: 24.00) number of Kohn-Sham states= 24 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 280.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) celldm(1)= 9.671550 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.833333 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 0.288675 -0.166667 0.942809 ) a(2) = ( 0.000000 0.333333 0.942809 ) a(3) = ( -0.288675 -0.166667 0.942809 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.732051 -1.000000 0.353553 ) b(2) = ( 0.000000 2.000000 0.353553 ) b(3) = ( -1.732051 -1.000000 0.353553 ) PseudoPot. # 1 for Ni read from file Ni_PBE_TM_2pj.UPF Pseudo is Norm-conserving, Zval = 18.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1195 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for Ni read from file Ni_PBE_TM_2pj.UPF Pseudo is Norm-conserving, Zval = 18.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1195 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 3 for O read from file O_PBE_TM.UPF Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Ni 18.00 58.69340 Ni( 1.00) B 18.00 58.69340 Ni( 1.00) O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization Ni 1.000 B -1.000 O 0.000 LDA+U calculation, Hubbard_lmax = 2 atomic species L Hubbard U Hubbard alpha Ni 2 0.558590 0.000000 B 2 0.558590 0.000000 12 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 B tau( 2) = ( 0.0000000 0.6666667 0.4714045 ) 3 O tau( 3) = ( 0.2886751 -0.1666667 0.2357023 ) 4 O tau( 4) = ( -0.2886751 0.1666667 -0.2357023 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 G cutoff = 663.4229 ( 19477 G-vectors) FFT grid: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 2437, 24) Atomic wavefunctions 0.97 Mb ( 2437, 26) NL pseudopotentials 0.37 Mb ( 2437, 10) Each V/rho on FFT grid 4.81 Mb ( 157464, 2) Each G-vector array 0.15 Mb ( 19477) G-vector shells 0.01 Mb ( 1281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.57 Mb ( 2437, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.00 Mb ( 10, 24) Arrays for rho mixing 19.22 Mb ( 157464, 8) Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000640 Check: negative starting charge=(component2): -0.000640 starting charge 44.00000, renormalised to 48.00000 negative rho (up, down): 0.698E-03 0.698E-03 Parameters of the lda+U calculation: Number of iteration with fixed ns = 0 Starting ns and Hubbard U : enter write_ns U( 1) = 7.6000 U( 2) = 7.6000 U( 3) = 0.0000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 1 Tr[ns(na)]= 8.0000000 atom 1 spin 1 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 1 spin 2 eigenvalues: 0.6000000 0.6000000 0.6000000 0.6000000 0.6000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 2 Tr[ns(na)]= 8.0000000 atom 2 spin 1 eigenvalues: 0.6000000 0.6000000 0.6000000 0.6000000 0.6000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 2 spin 2 eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 eigenvectors 1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 5 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 occupations 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 nsum = 16.0000000 exit write_ns Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 26 atomic wfcs total cpu time spent up to now is 4.36 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 enter write_ns U( 1) = 7.6000 U( 2) = 7.6000 U( 3) = 0.0000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 1 Tr[ns(na)]= 3.7229636 atom 1 spin 1 eigenvalues: 0.6327070 0.6327070 0.6357520 0.7544067 0.7544067 eigenvectors 1 0.0000000 0.0259970 0.7295883 -0.6829589 -0.0243355 2 -0.0000000 -0.7295883 0.0259970 -0.0243355 0.6829589 3 1.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 4 0.0000000 0.4384763 0.5241790 0.5599676 0.4684135 5 -0.0000000 0.5241790 -0.4384763 -0.4684135 0.5599676 occupations 0.636 0.000 0.000 0.000 0.000 0.000 0.690 0.000 -0.000 0.061 0.000 0.000 0.690 0.061 -0.000 0.000 -0.000 0.061 0.698 -0.000 0.000 0.061 -0.000 -0.000 0.698 atom 1 spin 2 eigenvalues: 0.0307197 0.0307197 0.0481040 0.0481040 0.1553370 eigenvectors 1 0.0000000 0.1150440 0.6533257 -0.7369467 -0.1297688 2 -0.0000000 -0.6533257 0.1150440 -0.1297688 0.7369467 3 -0.0000000 0.5442394 0.5135502 0.4552779 0.4824849 4 0.0000000 0.5135502 -0.5442394 -0.4824849 0.4552779 5 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 occupations 0.155 0.000 0.000 0.000 0.000 0.000 0.040 0.000 -0.000 0.009 0.000 0.000 0.040 0.009 -0.000 0.000 -0.000 0.009 0.038 -0.000 0.000 0.009 -0.000 -0.000 0.038 atom 2 Tr[ns(na)]= 3.7229636 atom 2 spin 1 eigenvalues: 0.0307197 0.0307197 0.0481040 0.0481040 0.1553370 eigenvectors 1 0.0000000 0.1150943 0.6533169 -0.7369367 -0.1298255 2 -0.0000000 -0.6533169 0.1150943 -0.1298255 0.7369367 3 -0.0000000 0.5441582 0.5136363 0.4553542 0.4824129 4 0.0000000 0.5136363 -0.5441582 -0.4824129 0.4553542 5 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 occupations 0.155 0.000 0.000 0.000 0.000 0.000 0.040 0.000 -0.000 0.009 0.000 0.000 0.040 0.009 -0.000 0.000 -0.000 0.009 0.038 -0.000 0.000 0.009 -0.000 -0.000 0.038 atom 2 spin 2 eigenvalues: 0.6327070 0.6327070 0.6357520 0.7544067 0.7544067 eigenvectors 1 0.0000000 0.0265198 0.7295695 -0.6829413 -0.0248249 2 -0.0000000 -0.7295695 0.0265198 -0.0248249 0.6829413 3 1.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 4 0.0000000 0.4383596 0.5242766 0.5600719 0.4682889 5 -0.0000000 0.5242766 -0.4383596 -0.4682889 0.5600719 occupations 0.636 0.000 0.000 0.000 0.000 0.000 0.690 0.000 -0.000 0.061 0.000 0.000 0.690 0.061 -0.000 0.000 -0.000 0.061 0.698 -0.000 0.000 0.061 -0.000 -0.000 0.698 nsum = 7.4459271 exit write_ns total cpu time spent up to now is 11.70 secs total energy = -708.76672135 Ry Harris-Foulkes estimate = -732.06102873 Ry estimated scf accuracy < 95.66523735 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 7.85 Bohr mag/cell iteration # 2 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 18.87 secs total energy = -723.13969980 Ry Harris-Foulkes estimate = -720.55820570 Ry estimated scf accuracy < 11.83587816 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 8.33 Bohr mag/cell iteration # 3 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 24.17 secs total energy = -725.65553449 Ry Harris-Foulkes estimate = -723.90873691 Ry estimated scf accuracy < 6.39088207 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.70 Bohr mag/cell iteration # 4 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 29.01 secs total energy = -726.80745951 Ry Harris-Foulkes estimate = -725.90396550 Ry estimated scf accuracy < 1.96277650 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.46 Bohr mag/cell iteration # 5 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 4.0 total cpu time spent up to now is 33.91 secs total energy = -726.98682219 Ry Harris-Foulkes estimate = -726.94165940 Ry estimated scf accuracy < 0.13511065 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 4.58 Bohr mag/cell iteration # 6 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-04, avg # of iterations = 4.0 total cpu time spent up to now is 39.15 secs total energy = -727.02224089 Ry Harris-Foulkes estimate = -727.02126857 Ry estimated scf accuracy < 0.06060197 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 4.13 Bohr mag/cell iteration # 7 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 43.83 secs total energy = -727.03741598 Ry Harris-Foulkes estimate = -727.02257205 Ry estimated scf accuracy < 0.05698081 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 4.13 Bohr mag/cell iteration # 8 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 4.0 total cpu time spent up to now is 49.78 secs total energy = -727.05955981 Ry Harris-Foulkes estimate = -727.04991257 Ry estimated scf accuracy < 0.01440935 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.01 Bohr mag/cell iteration # 9 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 5.0 total cpu time spent up to now is 55.08 secs total energy = -727.06836309 Ry Harris-Foulkes estimate = -727.06465815 Ry estimated scf accuracy < 0.01257755 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 3.86 Bohr mag/cell iteration # 10 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-05, avg # of iterations = 4.0 total cpu time spent up to now is 60.31 secs total energy = -727.07255787 Ry Harris-Foulkes estimate = -727.06986217 Ry estimated scf accuracy < 0.00921794 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.85 Bohr mag/cell iteration # 11 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 5.0 total cpu time spent up to now is 66.61 secs total energy = -727.10451064 Ry Harris-Foulkes estimate = -727.09802522 Ry estimated scf accuracy < 0.02178985 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 3.64 Bohr mag/cell iteration # 12 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 4.0 total cpu time spent up to now is 72.18 secs total energy = -727.06604912 Ry Harris-Foulkes estimate = -727.10874513 Ry estimated scf accuracy < 0.02481412 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 3.57 Bohr mag/cell iteration # 13 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 5.0 total cpu time spent up to now is 78.19 secs total energy = -727.08345734 Ry Harris-Foulkes estimate = -727.08457658 Ry estimated scf accuracy < 0.01478574 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 3.73 Bohr mag/cell iteration # 14 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 5.0 total cpu time spent up to now is 84.57 secs total energy = -726.87644513 Ry Harris-Foulkes estimate = -727.10870227 Ry estimated scf accuracy < 0.01164762 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.62 Bohr mag/cell iteration # 15 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 6.0 total cpu time spent up to now is 92.37 secs total energy = -727.23814464 Ry Harris-Foulkes estimate = -727.24378488 Ry estimated scf accuracy < 0.18518324 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.24 Bohr mag/cell iteration # 16 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 3.0 total cpu time spent up to now is 97.31 secs total energy = -727.02945157 Ry Harris-Foulkes estimate = -727.23867933 Ry estimated scf accuracy < 0.18803444 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.22 Bohr mag/cell iteration # 17 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 5.0 total cpu time spent up to now is 104.68 secs total energy = -727.08661719 Ry Harris-Foulkes estimate = -727.11045228 Ry estimated scf accuracy < 0.30117083 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.86 Bohr mag/cell iteration # 18 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 4.0 total cpu time spent up to now is 109.76 secs total energy = -727.14913435 Ry Harris-Foulkes estimate = -727.08799674 Ry estimated scf accuracy < 0.32335727 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.86 Bohr mag/cell iteration # 19 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 4.0 total cpu time spent up to now is 116.32 secs total energy = -727.10881916 Ry Harris-Foulkes estimate = -727.16940770 Ry estimated scf accuracy < 0.22487620 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.95 Bohr mag/cell iteration # 20 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 4.0 total cpu time spent up to now is 122.50 secs total energy = -727.09041451 Ry Harris-Foulkes estimate = -727.11947556 Ry estimated scf accuracy < 0.29826136 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.94 Bohr mag/cell iteration # 21 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 4.0 total cpu time spent up to now is 127.73 secs total energy = -727.08714491 Ry Harris-Foulkes estimate = -727.09264394 Ry estimated scf accuracy < 0.31306495 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.86 Bohr mag/cell iteration # 22 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 132.42 secs total energy = -727.09902270 Ry Harris-Foulkes estimate = -727.08726731 Ry estimated scf accuracy < 0.30688219 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.86 Bohr mag/cell iteration # 23 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 137.10 secs total energy = -727.11676333 Ry Harris-Foulkes estimate = -727.09918352 Ry estimated scf accuracy < 0.29737804 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.86 Bohr mag/cell iteration # 24 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 5.0 total cpu time spent up to now is 145.00 secs total energy = -727.28402110 Ry Harris-Foulkes estimate = -727.27947132 Ry estimated scf accuracy < 0.25902065 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.46 Bohr mag/cell iteration # 25 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 149.88 secs total energy = -727.27347887 Ry Harris-Foulkes estimate = -727.28408083 Ry estimated scf accuracy < 0.26349315 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration # 26 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 4.0 total cpu time spent up to now is 156.37 secs total energy = -727.17588154 Ry Harris-Foulkes estimate = -727.29057039 Ry estimated scf accuracy < 0.09887602 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.80 Bohr mag/cell iteration # 27 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 5.0 total cpu time spent up to now is 163.87 secs total energy = -727.23105080 Ry Harris-Foulkes estimate = -727.21709622 Ry estimated scf accuracy < 0.08951025 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.28 Bohr mag/cell iteration # 28 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 5.0 total cpu time spent up to now is 171.89 secs total energy = -727.27746019 Ry Harris-Foulkes estimate = -727.34262681 Ry estimated scf accuracy < 0.72697416 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.83 Bohr mag/cell iteration # 29 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 4.0 total cpu time spent up to now is 178.66 secs total energy = -727.29988087 Ry Harris-Foulkes estimate = -727.30032553 Ry estimated scf accuracy < 0.20443771 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.96 Bohr mag/cell iteration # 30 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 4.0 total cpu time spent up to now is 184.19 secs total energy = -727.27160556 Ry Harris-Foulkes estimate = -727.30246831 Ry estimated scf accuracy < 0.15920378 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 31 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 5.0 total cpu time spent up to now is 192.11 secs total energy = -727.31063776 Ry Harris-Foulkes estimate = -727.30980196 Ry estimated scf accuracy < 0.00240645 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.79 Bohr mag/cell iteration # 32 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 4.0 total cpu time spent up to now is 198.35 secs total energy = -727.31000669 Ry Harris-Foulkes estimate = -727.31138237 Ry estimated scf accuracy < 0.00471266 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.76 Bohr mag/cell iteration # 33 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 4.0 total cpu time spent up to now is 205.18 secs total energy = -727.31235396 Ry Harris-Foulkes estimate = -727.31235029 Ry estimated scf accuracy < 0.00039078 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.68 Bohr mag/cell iteration # 34 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-07, avg # of iterations = 4.0 total cpu time spent up to now is 211.16 secs total energy = -727.31253333 Ry Harris-Foulkes estimate = -727.31254909 Ry estimated scf accuracy < 0.00005929 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.69 Bohr mag/cell iteration # 35 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 4.0 total cpu time spent up to now is 217.99 secs total energy = -727.31258100 Ry Harris-Foulkes estimate = -727.31258961 Ry estimated scf accuracy < 0.00006946 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.70 Bohr mag/cell iteration # 36 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 4.0 total cpu time spent up to now is 223.61 secs total energy = -727.31259124 Ry Harris-Foulkes estimate = -727.31258983 Ry estimated scf accuracy < 0.00000286 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.70 Bohr mag/cell iteration # 37 ecut= 70.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 5.0 total cpu time spent up to now is 230.33 secs End of self-consistent calculation enter write_ns U( 1) = 7.6000 U( 2) = 7.6000 U( 3) = 0.0000 alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000 atom 1 Tr[ns(na)]= 8.2553008 atom 1 spin 1 eigenvalues: 0.9066607 0.9066607 0.9557078 0.9557078 0.9697056 eigenvectors 1 -0.0000000 0.8485536 0.2127162 0.1178017 0.4699270 2 -0.0000000 -0.2127162 0.8485536 0.4699270 -0.1178017 3 -0.0000000 -0.1355754 -0.4651107 0.8398567 0.2448104 4 -0.0000000 -0.4651107 0.1355754 -0.2448104 0.8398567 5 1.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 occupations 0.970 0.000 0.000 0.000 0.000 0.000 0.918 0.000 -0.000 -0.021 0.000 0.000 0.918 -0.021 -0.000 0.000 -0.000 -0.021 0.944 -0.000 0.000 -0.021 -0.000 -0.000 0.944 atom 1 spin 2 eigenvalues: 0.3457580 0.3457580 0.9517785 0.9517785 0.9657853 eigenvectors 1 -0.0000000 0.6512598 0.4568138 0.3479688 0.4960842 2 -0.0000000 -0.4568138 0.6512598 0.4960842 -0.3479688 3 -0.0000000 -0.1323683 -0.5913209 0.7762867 0.1737733 4 -0.0000000 -0.5913209 0.1323683 -0.1737733 0.7762867 5 1.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 occupations 0.966 0.000 0.000 0.000 0.000 0.000 0.568 0.000 -0.000 -0.292 0.000 0.000 0.568 -0.292 0.000 0.000 -0.000 -0.292 0.729 -0.000 0.000 -0.292 0.000 -0.000 0.729 atom 2 Tr[ns(na)]= 8.2553011 atom 2 spin 1 eigenvalues: 0.3457581 0.3457581 0.9517785 0.9517785 0.9657853 eigenvectors 1 -0.0000000 0.6519907 0.4557700 0.3471737 0.4966410 2 -0.0000000 -0.4557700 0.6519907 0.4966410 -0.3471737 3 -0.0000000 -0.1324045 -0.5913128 0.7762761 0.1738208 4 -0.0000000 -0.5913128 0.1324045 -0.1738208 0.7762761 5 1.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 occupations 0.966 0.000 0.000 0.000 0.000 0.000 0.568 0.000 -0.000 -0.292 0.000 0.000 0.568 -0.292 0.000 0.000 -0.000 -0.292 0.729 -0.000 0.000 -0.292 0.000 -0.000 0.729 atom 2 spin 2 eigenvalues: 0.9066607 0.9066607 0.9557078 0.9557078 0.9697056 eigenvectors 1 -0.0000000 0.8485236 0.2128360 0.1178680 0.4699102 2 -0.0000000 -0.2128360 0.8485236 0.4699102 -0.1178680 3 -0.0000000 -0.1355556 -0.4651163 0.8398671 0.2447747 4 -0.0000000 -0.4651163 0.1355556 -0.2447747 0.8398671 5 1.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 occupations 0.970 0.000 0.000 0.000 0.000 0.000 0.918 0.000 -0.000 -0.021 0.000 0.000 0.918 -0.021 -0.000 0.000 -0.000 -0.021 0.944 -0.000 0.000 -0.021 -0.000 -0.000 0.944 nsum = 16.5106018 exit write_ns ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 2437 PWs) bands (ev): -103.0899-101.6557 -62.3463 -62.3463 -62.0862 -60.7897 -60.7897 -60.6727 -4.4835 -2.7602 6.0221 8.9818 8.9818 10.6729 10.7181 10.7181 12.2997 12.2997 13.0764 13.1417 13.1417 13.5613 13.9518 13.9518 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 2437 PWs) bands (ev): -103.0899-101.6557 -62.3463 -62.3463 -62.0862 -60.7897 -60.7897 -60.6727 -4.4835 -2.7602 6.0221 8.9818 8.9818 10.6729 10.7181 10.7181 12.2997 12.2997 13.0764 13.1417 13.1417 13.5613 13.9518 13.9518 ! total energy = -727.31259441 Ry Harris-Foulkes estimate = -727.31259374 Ry estimated scf accuracy < 0.00000062 Ry The total energy is the sum of the following terms: one-electron contribution = -387.30800929 Ry hartree contribution = 216.04531336 Ry xc contribution = -78.88505540 Ry ewald contribution = -477.64553572 Ry Hubbard energy = 0.48069266 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.69 Bohr mag/cell convergence has been achieved in 37 iterations Writing output data file NiO.save PWSCF : 3m50.43s CPU time, 4m50.56s wall time init_run : 4.17s CPU electrons : 225.98s CPU Called by init_run: wfcinit : 1.45s CPU potinit : 1.41s CPU Called by electrons: c_bands : 150.35s CPU ( 37 calls, 4.064 s avg) sum_band : 30.53s CPU ( 37 calls, 0.825 s avg) v_of_rho : 41.42s CPU ( 38 calls, 1.090 s avg) mix_rho : 3.12s CPU ( 37 calls, 0.084 s avg) Called by c_bands: init_us_2 : 0.35s CPU ( 152 calls, 0.002 s avg) cegterg : 148.96s CPU ( 74 calls, 2.013 s avg) Called by *egterg: h_psi : 129.60s CPU ( 368 calls, 0.352 s avg) g_psi : 0.34s CPU ( 292 calls, 0.001 s avg) cdiaghg : 1.56s CPU ( 366 calls, 0.004 s avg) Called by h_psi: add_vuspsi : 0.84s CPU ( 368 calls, 0.002 s avg) General routines calbec : 0.84s CPU ( 370 calls, 0.002 s avg) cft3s : 134.52s CPU ( 12993 calls, 0.010 s avg) davcio : 2.26s CPU ( 452 calls, 0.005 s avg) Parallel routines XSpectra/examples/reference/NiO.xspectra_qua.in0000644000700200004540000000117712053145631021103 0ustar marsamoscm &input_xspectra calculation='xanes_quadrupole', prefix='NiO', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', xniter=1000, xcheck_conv=50, xepsilon(1)=1.0, xepsilon(2)=-1.0, xepsilon(3)=0.0, xkvec(1)=1.0, xkvec(2)=1.0, xkvec(3)=-1.0, xiabs=1, x_save_file='NiO.xspectra_qua.sav', ef_r=1.01439527, xerror=0.001, / &plot xnepoint=300, xgamma=0.8, xemin=-10.0, xemax=20.0, terminator=.true., cut_occ_states=.true., / &pseudos filecore='Ni.wfc', r_paw(2)=1.5, / &cut_occ cut_desmooth=0.1, / 2 2 2 0 0 0 XSpectra/examples/reference/SiO2.xspectra_dip_plane.sav0000644000700200004540000121240312053145631022517 0ustar marsamoscm# save_file_version= 1 # save_file_kind =xanes_dipole # date=20090604 # number of lanczos stored= 1 # # F 1 1 27 2000 350 1839. 1. 0. 0. 0.49999999999997347 0.866025403784454 0. 0.014416405631677275 0.014420524530044937 0.014420524530044937 0.014418568397269169 0.014418642328016535 0.014418540159413953 0.014418568397269172 0.014418540159413948 0.014418642328016536 0.014418502293982002 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XSpectra/examples/reference/diamond.xspectra_replot.in0000644000700200004540000000116212053145631022542 0ustar marsamoscm &input_xspectra calculation='xanes_dipole', prefix='diamond', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', xonly_plot=.true., xniter=1000, xcheck_conv=50, xepsilon(1)=1.0, xepsilon(2)=0.0, xepsilon(3)=0.0, xiabs=1, x_save_file='diamond.xspectra.sav', ef_r=0.98011040, xerror=0.001, / &plot xnepoint=1000, xgamma=0.8, xemin=-10.0, xemax=30.0, terminator=.true., cut_occ_states=.true., / &pseudos filecore='C.wfc', r_paw(1)=3.2, / &cut_occ cut_desmooth=0.1, cut_stepl=0.01, / 4 4 4 1 1 1 XSpectra/examples/reference/NiO.xspectra_qua.dat0000644000700200004540000004155512053145631021251 0ustar marsamoscm# final state angular momentum: 2 # broadening parameter (in eV): 0.800000000000 # absorbing atom type: 1 # Energy (eV) sigmatot, sigmaup, sigmadown -10.00000000 0.00000016 0.00000008 0.00000009 -9.89966555 0.00000017 0.00000008 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0.00000012 0.00000038 12.67558528 0.00000049 0.00000011 0.00000037 12.77591973 0.00000048 0.00000011 0.00000036 12.87625418 0.00000047 0.00000011 0.00000035 12.97658863 0.00000046 0.00000011 0.00000035 13.07692308 0.00000045 0.00000011 0.00000034 13.17725753 0.00000044 0.00000011 0.00000033 13.27759197 0.00000043 0.00000011 0.00000032 13.37792642 0.00000042 0.00000011 0.00000032 13.47826087 0.00000042 0.00000011 0.00000031 13.57859532 0.00000041 0.00000010 0.00000031 13.67892977 0.00000040 0.00000010 0.00000030 13.77926421 0.00000040 0.00000010 0.00000030 13.87959866 0.00000040 0.00000010 0.00000029 13.97993311 0.00000039 0.00000010 0.00000029 14.08026756 0.00000039 0.00000010 0.00000028 14.18060201 0.00000039 0.00000010 0.00000028 14.28093645 0.00000038 0.00000010 0.00000028 14.38127090 0.00000038 0.00000011 0.00000028 14.48160535 0.00000038 0.00000011 0.00000028 14.58193980 0.00000039 0.00000011 0.00000028 14.68227425 0.00000039 0.00000011 0.00000028 14.78260870 0.00000039 0.00000011 0.00000028 14.88294314 0.00000040 0.00000011 0.00000028 14.98327759 0.00000040 0.00000012 0.00000029 15.08361204 0.00000041 0.00000012 0.00000029 15.18394649 0.00000042 0.00000013 0.00000030 15.28428094 0.00000044 0.00000013 0.00000031 15.38461538 0.00000045 0.00000014 0.00000031 15.48494983 0.00000046 0.00000014 0.00000032 15.58528428 0.00000048 0.00000015 0.00000033 15.68561873 0.00000049 0.00000016 0.00000034 15.78595318 0.00000051 0.00000016 0.00000034 15.88628763 0.00000052 0.00000017 0.00000035 15.98662207 0.00000053 0.00000018 0.00000035 16.08695652 0.00000054 0.00000018 0.00000036 16.18729097 0.00000055 0.00000019 0.00000036 16.28762542 0.00000056 0.00000019 0.00000036 16.38795987 0.00000057 0.00000020 0.00000037 16.48829431 0.00000059 0.00000021 0.00000038 16.58862876 0.00000060 0.00000021 0.00000039 16.68896321 0.00000061 0.00000022 0.00000039 16.78929766 0.00000062 0.00000023 0.00000039 16.88963211 0.00000062 0.00000023 0.00000039 16.98996656 0.00000062 0.00000024 0.00000038 17.09030100 0.00000061 0.00000024 0.00000037 17.19063545 0.00000058 0.00000023 0.00000035 17.29096990 0.00000056 0.00000022 0.00000033 17.39130435 0.00000053 0.00000021 0.00000031 17.49163880 0.00000050 0.00000020 0.00000030 17.59197324 0.00000047 0.00000019 0.00000028 17.69230769 0.00000044 0.00000018 0.00000026 17.79264214 0.00000042 0.00000017 0.00000025 17.89297659 0.00000040 0.00000016 0.00000024 17.99331104 0.00000038 0.00000015 0.00000023 18.09364548 0.00000036 0.00000014 0.00000022 18.19397993 0.00000035 0.00000013 0.00000021 18.29431438 0.00000034 0.00000013 0.00000021 18.39464883 0.00000033 0.00000013 0.00000020 18.49498328 0.00000032 0.00000012 0.00000020 18.59531773 0.00000031 0.00000012 0.00000019 18.69565217 0.00000031 0.00000012 0.00000019 18.79598662 0.00000030 0.00000012 0.00000019 18.89632107 0.00000030 0.00000011 0.00000018 18.99665552 0.00000030 0.00000011 0.00000018 19.09698997 0.00000029 0.00000011 0.00000018 19.19732441 0.00000029 0.00000011 0.00000018 19.29765886 0.00000029 0.00000011 0.00000018 19.39799331 0.00000030 0.00000012 0.00000018 19.49832776 0.00000030 0.00000012 0.00000018 19.59866221 0.00000030 0.00000012 0.00000018 19.69899666 0.00000031 0.00000012 0.00000018 19.79933110 0.00000031 0.00000012 0.00000019 19.89966555 0.00000032 0.00000013 0.00000019 20.00000000 0.00000033 0.00000013 0.00000020 XSpectra/examples/reference/SiO2.xspectra_dip_restart_2.out0000644000700200004540000004244112053145631023345 0ustar marsamoscm Program POST-PROC v.4.1CVS starts ... Today is 4Jun2009 at 17:55: 4 Parallel version (MPI) Number of processors in use: 1 WARNING: atomic wfc # 2 for atom type 1 has zero norm WARNING: atomic wfc # 2 for atom type 2 has zero norm file O_PBE_USPP.UPF: wavefunction(s) 2S renormalized Planes per process (thick) : nr3 = 40 npp = 40 ncplane = 1600 Planes per process (smooth): nr3s= 30 npps= 30 ncplanes= 729 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 40 889 23595 30 475 9203 169 2057 k-points : nkstot= 27 -------------- Crystal Structure ------------ celldm(1:6) 9.28630319 0.00000000 1.10010000 0.00000000 0.00000000 0.00000000 direct lattice vectors 1.00000000 -0.50000000 0.00000000 0.00000000 0.86602540 0.00000000 0.00000000 0.00000000 1.10010000 reciprocal lattice vectors 1.00000000 0.00000000 0.00000000 0.57735027 1.15470054 -0.00000000 -0.00000000 0.00000000 0.90900827 nks= 27 nkstot= 27 ----k-point list [units 2*pi/celldm(1)], weight--------- 1 0.00000000 0.00000000 0.00000000 0.07407407 2 0.00000000 0.00000000 0.30300276 0.07407407 3 0.00000000 0.00000000 0.60600551 0.07407407 4 0.00000000 0.38490018 0.00000000 0.07407407 5 0.00000000 0.38490018 0.30300276 0.07407407 6 0.00000000 0.38490018 0.60600551 0.07407407 7 0.00000000 0.76980036 0.00000000 0.07407407 8 0.00000000 0.76980036 0.30300276 0.07407407 9 0.00000000 0.76980036 0.60600551 0.07407407 10 0.33333333 0.19245009 0.00000000 0.07407407 11 0.33333333 0.19245009 0.30300276 0.07407407 12 0.33333333 0.19245009 0.60600551 0.07407407 13 0.33333333 0.57735027 0.00000000 0.07407407 14 0.33333333 0.57735027 0.30300276 0.07407407 15 0.33333333 0.57735027 0.60600551 0.07407407 16 0.33333333 0.96225045 0.00000000 0.07407407 17 0.33333333 0.96225045 0.30300276 0.07407407 18 0.33333333 0.96225045 0.60600551 0.07407407 19 0.66666667 0.38490018 0.00000000 0.07407407 20 0.66666667 0.38490018 0.30300276 0.07407407 21 0.66666667 0.38490018 0.60600551 0.07407407 22 0.66666667 0.76980036 0.00000000 0.07407407 23 0.66666667 0.76980036 0.30300276 0.07407407 24 0.66666667 0.76980036 0.60600551 0.07407407 25 0.66666667 1.15470054 0.00000000 0.07407407 26 0.66666667 1.15470054 0.30300276 0.07407407 27 0.66666667 1.15470054 0.60600551 0.07407407 ------------------------------------------------- --- Polarisation and k vector [cartesian coordinates]---- xepsilon(:)= 0.00000000 0.00000000 1.00000000 xkvec(:)= 1.00000000 0.00000000 0.00000000 xmesh= 1141 warning, r_paw( 0 ) set to 2.4 warning, r_paw( 0 ) set to 2.4 warning, r_paw( 2 ) set to 2. ========================================================== >> Fermi level from input (Ryd)= 0.60294618 init_gipaw_1: projectors nearly linearly dependent: ntyp = 1, l/n1/n2 = 1 2 1 0.99554741 save file version : 1 --------------------------------------------------------- xkvec read from savefile 1. 0. 0. xepsilon read from file 0. 0. 1. --------------------------------------------------------- n_lanczos= 1 Calculation dipole matrix element There are 2 projectors/channel for angular moment 1 and atom type 1 ---------------------------------------------------------------- dipole radial matrix element proj. ( 1)= 0.02669573 dipole radial matrix element proj. ( 2)= 0.02489393 ---------------------------------------------------------------- Starting k-point : 4 total cpu time spent up to now is 3.94 secs Hilbert space is saturated xniter is set equal to 1150 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014419678450190938 Starting lanczos Estimated error at iter 50 is 1.0028735240110587 Estimated error at iter 100 is 0.10922342295171325 Estimated error at iter 150 is 0.021570418995221847 Estimated error at iter 200 is 0.00863757382820068 Estimated error at iter 250 is 0.003156196865637812 Estimated error at iter 300 is 0.001135117806891404 CONVERGED at iter 350 with error= 0.00043162674945090813 Starting k-point : 5 total cpu time spent up to now is 6.22 secs norm initial vector= 0.014417435742541396 Starting lanczos Estimated error at iter 50 is 1.002859207769666 Estimated error at iter 100 is 0.10769298359559247 Estimated error at iter 150 is 0.027976495166909327 Estimated error at iter 200 is 0.00755414439866257 Estimated error at iter 250 is 0.003162386745100987 Estimated error at iter 300 is 0.0012551033779782058 CONVERGED at iter 350 with error= 0.0004811267080195059 Starting k-point : 6 total cpu time spent up to now is 8.50 secs norm initial vector= 0.01441734846987148 Starting lanczos Estimated error at iter 50 is 1.002886891122587 Estimated error at iter 100 is 0.12310162474784755 Estimated error at iter 150 is 0.026832416386151397 Estimated error at iter 200 is 0.01105961288407828 Estimated error at iter 250 is 0.0037039611862759443 CONVERGED at iter 300 with error= 0.0008329148063764568 Starting k-point : 7 total cpu time spent up to now is 10.45 secs Hilbert space is saturated xniter is set equal to 1150 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014419678450190935 Starting lanczos Estimated error at iter 50 is 1.0028735240110587 Estimated error at iter 100 is 0.10922342295166226 Estimated error at iter 150 is 0.021562034548755694 Estimated error at iter 200 is 0.008805660094670566 Estimated error at iter 250 is 0.0033388547083980716 Estimated error at iter 300 is 0.0011295747122663407 CONVERGED at iter 350 with error= 0.00045813687408816664 Starting k-point : 8 total cpu time spent up to now is 12.73 secs norm initial vector= 0.014417348469871472 Starting lanczos Estimated error at iter 50 is 1.0028868911225868 Estimated error at iter 100 is 0.12310162474785549 Estimated error at iter 150 is 0.026788174127660217 Estimated error at iter 200 is 0.0105264897496423 Estimated error at iter 250 is 0.0033938052574203287 CONVERGED at iter 300 with error= 0.0008528964032403994 Starting k-point : 9 total cpu time spent up to now is 14.68 secs norm initial vector= 0.01441743574254139 Starting lanczos Estimated error at iter 50 is 1.0028592077696659 Estimated error at iter 100 is 0.10769298359558398 Estimated error at iter 150 is 0.028003821923373994 Estimated error at iter 200 is 0.007842764533779453 Estimated error at iter 250 is 0.0029904237735224265 Estimated error at iter 300 is 0.0013538234481207004 CONVERGED at iter 350 with error= 0.000602401922476427 Starting k-point : 10 total cpu time spent up to now is 16.96 secs Hilbert space is saturated xniter is set equal to 1150 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.01441990746175376 Starting lanczos Estimated error at iter 50 is 1.0028264418223647 Estimated error at iter 100 is 0.07749755537524868 Estimated error at iter 150 is 0.025075584698349862 Estimated error at iter 200 is 0.011882615962025164 Estimated error at iter 250 is 0.003753501395197804 Estimated error at iter 300 is 0.0013010218288064558 CONVERGED at iter 350 with error= 0.0003542535573668363 Starting k-point : 11 total cpu time spent up to now is 19.23 secs norm initial vector= 0.014417335094935832 Starting lanczos Estimated error at iter 50 is 1.0028318887886865 Estimated error at iter 100 is 0.10635992951250801 Estimated error at iter 150 is 0.021148108209218787 Estimated error at iter 200 is 0.009422247007678828 Estimated error at iter 250 is 0.0032600871944716164 Estimated error at iter 300 is 0.0012235638832645641 CONVERGED at iter 350 with error= 0.0004949569256396951 Starting k-point : 12 total cpu time spent up to now is 21.49 secs norm initial vector= 0.014417427921336582 Starting lanczos Estimated error at iter 50 is 1.0028541361325465 Estimated error at iter 100 is 0.10430355199101948 Estimated error at iter 150 is 0.026869819975488794 Estimated error at iter 200 is 0.012166646510801142 Estimated error at iter 250 is 0.0040845854267430965 CONVERGED at iter 300 with error= 0.0009813012481682851 Starting k-point : 13 total cpu time spent up to now is 23.45 secs norm initial vector= 0.014423824036772177 Starting lanczos Estimated error at iter 50 is 1.0028703994502013 Estimated error at iter 100 is 0.09568741885330234 Estimated error at iter 150 is 0.03602294968094808 Estimated error at iter 200 is 0.007203411343225795 Estimated error at iter 250 is 0.0016421179809589343 CONVERGED at iter 300 with error= 0.000717122774412313 Starting k-point : 14 total cpu time spent up to now is 25.42 secs Hilbert space is saturated xniter is set equal to 1149 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014416648320023652 Starting lanczos Estimated error at iter 50 is 1.0028678172357595 Estimated error at iter 100 is 0.10247952104800495 Estimated error at iter 150 is 0.021893633173644542 Estimated error at iter 200 is 0.010440076468723716 Estimated error at iter 250 is 0.0030348798557899505 Estimated error at iter 300 is 0.0011542772042484777 CONVERGED at iter 350 with error= 0.00048502891077100097 Starting k-point : 15 total cpu time spent up to now is 27.68 secs Hilbert space is saturated xniter is set equal to 1149 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014416648320023656 Starting lanczos Estimated error at iter 50 is 1.0028678172357592 Estimated error at iter 100 is 0.10247952104802129 Estimated error at iter 150 is 0.021891014938135826 Estimated error at iter 200 is 0.0105414384436148 Estimated error at iter 250 is 0.0031212670958205724 Estimated error at iter 300 is 0.001120968673885929 CONVERGED at iter 350 with error= 0.0005121886202505054 Starting k-point : 16 total cpu time spent up to now is 29.95 secs norm initial vector= 0.01441990746175376 Starting lanczos Estimated error at iter 50 is 1.0028264418223651 Estimated error at iter 100 is 0.07749755537472192 Estimated error at iter 150 is 0.025253640387942727 Estimated error at iter 200 is 0.012196912403750593 Estimated error at iter 250 is 0.0036216156332805377 Estimated error at iter 300 is 0.0012809399724846792 CONVERGED at iter 350 with error= 0.0003844000789551259 Starting k-point : 17 total cpu time spent up to now is 32.23 secs norm initial vector= 0.014417427921336583 Starting lanczos Estimated error at iter 50 is 1.0028541361325467 Estimated error at iter 100 is 0.10430355199107685 Estimated error at iter 150 is 0.026827602336239167 Estimated error at iter 200 is 0.011947417622564616 Estimated error at iter 250 is 0.0043111782750591895 CONVERGED at iter 300 with error= 0.0008801119380670633 Starting k-point : 18 total cpu time spent up to now is 34.18 secs norm initial vector= 0.014417335094935826 Starting lanczos Estimated error at iter 50 is 1.002831888788687 Estimated error at iter 100 is 0.10635992951250348 Estimated error at iter 150 is 0.021146201801584698 Estimated error at iter 200 is 0.009415967394058975 Estimated error at iter 250 is 0.0033678705198392006 Estimated error at iter 300 is 0.001355519884552149 CONVERGED at iter 350 with error= 0.0004396424473584265 Starting k-point : 19 total cpu time spent up to now is 36.46 secs norm initial vector= 0.014419907461753758 Starting lanczos Estimated error at iter 50 is 1.0028264418223647 Estimated error at iter 100 is 0.07749755537474332 Estimated error at iter 150 is 0.025240839282717375 Estimated error at iter 200 is 0.01216512788869671 Estimated error at iter 250 is 0.0036148162639719835 Estimated error at iter 300 is 0.0012931214846662877 CONVERGED at iter 350 with error= 0.0005111111165419255 Starting k-point : 20 total cpu time spent up to now is 38.74 secs norm initial vector= 0.014417427921336585 Starting lanczos Estimated error at iter 50 is 1.0028541361325465 Estimated error at iter 100 is 0.10430355199101346 Estimated error at iter 150 is 0.02682743976541384 Estimated error at iter 200 is 0.012052955714373106 Estimated error at iter 250 is 0.004083770875218524 Estimated error at iter 300 is 0.001110397240612228 CONVERGED at iter 350 with error= 0.0005642751689771849 Starting k-point : 21 total cpu time spent up to now is 41.01 secs norm initial vector= 0.014417335094935826 Starting lanczos Estimated error at iter 50 is 1.002831888788687 Estimated error at iter 100 is 0.10635992951248344 Estimated error at iter 150 is 0.021094329851566195 Estimated error at iter 200 is 0.009286705931933061 Estimated error at iter 250 is 0.0030038246821332123 Estimated error at iter 300 is 0.0013675800691273297 CONVERGED at iter 350 with error= 0.00043115141468087374 Starting k-point : 22 total cpu time spent up to now is 43.28 secs norm initial vector= 0.014419907461753758 Starting lanczos Estimated error at iter 50 is 1.0028264418223651 Estimated error at iter 100 is 0.07749755537475954 Estimated error at iter 150 is 0.025231479322235278 Estimated error at iter 200 is 0.012169994547007226 Estimated error at iter 250 is 0.0037453735453333364 Estimated error at iter 300 is 0.0012738385921166801 CONVERGED at iter 350 with error= 0.0003927757470150814 Starting k-point : 23 total cpu time spent up to now is 45.62 secs norm initial vector= 0.01441733509493583 Starting lanczos Estimated error at iter 50 is 1.002831888788687 Estimated error at iter 100 is 0.10635992951248871 Estimated error at iter 150 is 0.02113449479859128 Estimated error at iter 200 is 0.00938227305147339 Estimated error at iter 250 is 0.0033275330335703537 Estimated error at iter 300 is 0.0013339851005392132 CONVERGED at iter 350 with error= 0.0004359138285543086 Starting k-point : 24 total cpu time spent up to now is 47.89 secs norm initial vector= 0.014417427921336589 Starting lanczos Estimated error at iter 50 is 1.0028541361325467 Estimated error at iter 100 is 0.10430355199107721 Estimated error at iter 150 is 0.026864649257981495 Estimated error at iter 200 is 0.012143807719621421 Estimated error at iter 250 is 0.0041352071246420485 Estimated error at iter 300 is 0.0012819704093854655 CONVERGED at iter 350 with error= 0.0004796428866666468 Starting k-point : 25 total cpu time spent up to now is 50.18 secs norm initial vector= 0.014423824036772179 Starting lanczos Estimated error at iter 50 is 1.0028703994502015 Estimated error at iter 100 is 0.09569137464722327 Estimated error at iter 150 is 0.03602715760033961 Estimated error at iter 200 is 0.006858845446625765 Estimated error at iter 250 is 0.0017300373756088327 CONVERGED at iter 300 with error= 0.0007078466267316468 Starting k-point : 26 total cpu time spent up to now is 52.15 secs Hilbert space is saturated xniter is set equal to 1149 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014416648320023654 Starting lanczos Estimated error at iter 50 is 1.0028678172357592 Estimated error at iter 100 is 0.10247952104800326 Estimated error at iter 150 is 0.021900258848987938 Estimated error at iter 200 is 0.010356926945835825 Estimated error at iter 250 is 0.0029289387852472573 Estimated error at iter 300 is 0.0011864361212174073 CONVERGED at iter 350 with error= 0.0005564457749444501 Starting k-point : 27 total cpu time spent up to now is 54.44 secs Hilbert space is saturated xniter is set equal to 1149 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.01441664832002366 Starting lanczos Estimated error at iter 50 is 1.0028678172357592 Estimated error at iter 100 is 0.10247952104796826 Estimated error at iter 150 is 0.021895951166751373 Estimated error at iter 200 is 0.010444118001537368 Estimated error at iter 250 is 0.0030987419935865936 Estimated error at iter 300 is 0.001134971695663638 CONVERGED at iter 350 with error= 0.0005248281995290283 CALCULATION XANES SPECTRA --------------------- Final state angular momentum: 1 Broadening parameter (in eV): 0.800000000000 Nb of energy points: 1000 Maximum energy (in eV): 100.000000000 Minimum energy (in eV): -10.0000000000 Binding energy of the 1s level (in eV): -1839.00000000 xemin(ryd)= -0.13204032614178474 xemax(ryd)= 7.952811261265893 gamma in rydberg= 0.058798920635692205 End program xanes xanes : 2m15.39s CPU time, 2m29.73s wall time XSpectra/examples/reference/NiO.xspectra_dip.dat0000644000700200004540000004156112053145631021234 0ustar marsamoscm# final state angular momentum: 1 # broadening parameter (in eV): 0.800000000000 # absorbing atom type: 1 # Energy (eV) sigmatot sigmaup sigmadown -10.00000000 0.00001265 0.00000637 0.00000628 -9.89966555 0.00001274 0.00000642 0.00000632 -9.79933110 0.00001284 0.00000647 0.00000637 -9.69899666 0.00001294 0.00000651 0.00000642 -9.59866221 0.00001303 0.00000656 0.00000647 -9.49832776 0.00001313 0.00000661 0.00000652 -9.39799331 0.00001324 0.00000666 0.00000657 -9.29765886 0.00001334 0.00000672 0.00000662 -9.19732441 0.00001344 0.00000677 0.00000667 -9.09698997 0.00001355 0.00000682 0.00000673 -8.99665552 0.00001366 0.00000688 0.00000678 -8.89632107 0.00001377 0.00000693 0.00000684 -8.79598662 0.00001388 0.00000698 0.00000689 -8.69565217 0.00001399 0.00000704 0.00000695 -8.59531773 0.00001410 0.00000710 0.00000700 -8.49498328 0.00001422 0.00000716 0.00000706 -8.39464883 0.00001433 0.00000721 0.00000712 -8.29431438 0.00001445 0.00000727 0.00000718 -8.19397993 0.00001457 0.00000733 0.00000724 -8.09364548 0.00001470 0.00000739 0.00000730 -7.99331104 0.00001482 0.00000746 0.00000736 -7.89297659 0.00001495 0.00000752 0.00000743 -7.79264214 0.00001507 0.00000758 0.00000749 -7.69230769 0.00001520 0.00000765 0.00000756 -7.59197324 0.00001534 0.00000771 0.00000762 -7.49163880 0.00001547 0.00000778 0.00000769 -7.39130435 0.00001561 0.00000785 0.00000776 -7.29096990 0.00001575 0.00000792 0.00000783 -7.19063545 0.00001589 0.00000799 0.00000790 -7.09030100 0.00001603 0.00000806 0.00000797 -6.98996656 0.00001618 0.00000813 0.00000805 -6.88963211 0.00001633 0.00000820 0.00000812 -6.78929766 0.00001648 0.00000828 0.00000820 -6.68896321 0.00001663 0.00000835 0.00000828 -6.58862876 0.00001678 0.00000843 0.00000835 -6.48829431 0.00001694 0.00000851 0.00000844 -6.38795987 0.00001710 0.00000859 0.00000852 -6.28762542 0.00001727 0.00000867 0.00000860 -6.18729097 0.00001744 0.00000875 0.00000869 -6.08695652 0.00001761 0.00000883 0.00000877 -5.98662207 0.00001778 0.00000892 0.00000886 -5.88628763 0.00001796 0.00000901 0.00000895 -5.78595318 0.00001814 0.00000909 0.00000904 -5.68561873 0.00001832 0.00000918 0.00000913 -5.58528428 0.00001851 0.00000928 0.00000923 -5.48494983 0.00001870 0.00000937 0.00000933 -5.38461538 0.00001889 0.00000946 0.00000943 -5.28428094 0.00001909 0.00000956 0.00000953 -5.18394649 0.00001929 0.00000966 0.00000963 -5.08361204 0.00001950 0.00000976 0.00000974 -4.98327759 0.00001971 0.00000986 0.00000985 -4.88294314 0.00001992 0.00000996 0.00000996 -4.78260870 0.00002014 0.00001007 0.00001007 -4.68227425 0.00002036 0.00001018 0.00001019 -4.58193980 0.00002059 0.00001029 0.00001031 -4.48160535 0.00002083 0.00001040 0.00001043 -4.38127090 0.00002107 0.00001051 0.00001055 -4.28093645 0.00002131 0.00001063 0.00001068 -4.18060201 0.00002156 0.00001075 0.00001081 -4.08026756 0.00002182 0.00001087 0.00001094 -3.97993311 0.00002208 0.00001100 0.00001108 -3.87959866 0.00002235 0.00001112 0.00001122 -3.77926421 0.00002262 0.00001125 0.00001137 -3.67892977 0.00002290 0.00001139 0.00001152 -3.57859532 0.00002319 0.00001152 0.00001167 -3.47826087 0.00002349 0.00001166 0.00001183 -3.37792642 0.00002379 0.00001180 0.00001199 -3.27759197 0.00002411 0.00001194 0.00001216 -3.17725753 0.00002443 0.00001209 0.00001234 -3.07692308 0.00002476 0.00001224 0.00001252 -2.97658863 0.00002510 0.00001240 0.00001270 -2.87625418 0.00002545 0.00001256 0.00001289 -2.77591973 0.00002581 0.00001272 0.00001309 -2.67558528 0.00002618 0.00001288 0.00001330 -2.57525084 0.00002657 0.00001305 0.00001352 -2.47491639 0.00002697 0.00001323 0.00001374 -2.37458194 0.00002738 0.00001341 0.00001397 -2.27424749 0.00002781 0.00001359 0.00001422 -2.17391304 0.00002825 0.00001378 0.00001447 -2.07357860 0.00002871 0.00001397 0.00001474 -1.97324415 0.00002919 0.00001417 0.00001502 -1.87290970 0.00002969 0.00001437 0.00001532 -1.77257525 0.00003021 0.00001458 0.00001563 -1.67224080 0.00003076 0.00001480 0.00001596 -1.57190635 0.00003134 0.00001502 0.00001632 -1.47157191 0.00003194 0.00001525 0.00001669 -1.37123746 0.00003258 0.00001548 0.00001710 -1.27090301 0.00003325 0.00001572 0.00001753 -1.17056856 0.00003396 0.00001597 0.00001800 -1.07023411 0.00003473 0.00001622 0.00001850 -0.96989967 0.00003554 0.00001649 0.00001906 -0.86956522 0.00003642 0.00001676 0.00001966 -0.76923077 0.00003736 0.00001704 0.00002033 -0.66889632 0.00003839 0.00001733 0.00002106 -0.56856187 0.00003950 0.00001763 0.00002188 -0.46822742 0.00004072 0.00001794 0.00002278 -0.36789298 0.00004204 0.00001826 0.00002379 -0.26755853 0.00004349 0.00001859 0.00002490 -0.16722408 0.00004506 0.00001893 0.00002613 -0.06688963 0.00004674 0.00001928 0.00002746 0.03344482 0.00004853 0.00001965 0.00002888 0.13377926 0.00005038 0.00002004 0.00003035 0.23411371 0.00005222 0.00002043 0.00003179 0.33444816 0.00005398 0.00002085 0.00003314 0.43478261 0.00005560 0.00002127 0.00003433 0.53511706 0.00005705 0.00002172 0.00003533 0.63545151 0.00005830 0.00002219 0.00003611 0.73578595 0.00005938 0.00002267 0.00003671 0.83612040 0.00006029 0.00002318 0.00003711 0.93645485 0.00006105 0.00002371 0.00003733 1.03678930 0.00006164 0.00002427 0.00003737 1.13712375 0.00006209 0.00002485 0.00003724 1.23745819 0.00006242 0.00002546 0.00003696 1.33779264 0.00006269 0.00002610 0.00003659 1.43812709 0.00006295 0.00002677 0.00003618 1.53846154 0.00006328 0.00002748 0.00003580 1.63879599 0.00006371 0.00002823 0.00003548 1.73913043 0.00006428 0.00002902 0.00003526 1.83946488 0.00006503 0.00002985 0.00003518 1.93979933 0.00006597 0.00003074 0.00003523 2.04013378 0.00006710 0.00003168 0.00003542 2.14046823 0.00006843 0.00003268 0.00003575 2.24080268 0.00006996 0.00003375 0.00003622 2.34113712 0.00007170 0.00003488 0.00003682 2.44147157 0.00007365 0.00003610 0.00003754 2.54180602 0.00007581 0.00003741 0.00003840 2.64214047 0.00007821 0.00003882 0.00003939 2.74247492 0.00008084 0.00004034 0.00004051 2.84280936 0.00008375 0.00004198 0.00004177 2.94314381 0.00008694 0.00004376 0.00004318 3.04347826 0.00009045 0.00004570 0.00004475 3.14381271 0.00009432 0.00004782 0.00004650 3.24414716 0.00009858 0.00005015 0.00004843 3.34448161 0.00010329 0.00005271 0.00005059 3.44481605 0.00010851 0.00005553 0.00005298 3.54515050 0.00011432 0.00005867 0.00005565 3.64548495 0.00012079 0.00006216 0.00005863 3.74581940 0.00012803 0.00006607 0.00006196 3.84615385 0.00013616 0.00007045 0.00006571 3.94648829 0.00014531 0.00007539 0.00006993 4.04682274 0.00015564 0.00008095 0.00007469 4.14715719 0.00016731 0.00008724 0.00008008 4.24749164 0.00018050 0.00009433 0.00008617 4.34782609 0.00019534 0.00010229 0.00009305 4.44816054 0.00021195 0.00011116 0.00010079 4.54849498 0.00023033 0.00012092 0.00010942 4.64882943 0.00025032 0.00013144 0.00011888 4.74916388 0.00027151 0.00014248 0.00012903 4.84949833 0.00029321 0.00015365 0.00013956 4.94983278 0.00031444 0.00016442 0.00015002 5.05016722 0.00033410 0.00017422 0.00015988 5.15050167 0.00035129 0.00018258 0.00016871 5.25083612 0.00036568 0.00018932 0.00017636 5.35117057 0.00037780 0.00019471 0.00018309 5.45150502 0.00038896 0.00019942 0.00018954 5.55183946 0.00040091 0.00020435 0.00019656 5.65217391 0.00041543 0.00021044 0.00020499 5.75250836 0.00043404 0.00021847 0.00021557 5.85284281 0.00045785 0.00022901 0.00022884 5.95317726 0.00048749 0.00024237 0.00024512 6.05351171 0.00052305 0.00025858 0.00026446 6.15384615 0.00056391 0.00027732 0.00028658 6.25418060 0.00060856 0.00029784 0.00031072 6.35451505 0.00065451 0.00031890 0.00033560 6.45484950 0.00069833 0.00033891 0.00035942 6.55518395 0.00073627 0.00035620 0.00038007 6.65551839 0.00076500 0.00036946 0.00039554 6.75585284 0.00078245 0.00037819 0.00040426 6.85618729 0.00078809 0.00038272 0.00040538 6.95652174 0.00078261 0.00038386 0.00039875 7.05685619 0.00076722 0.00038229 0.00038493 7.15719064 0.00074327 0.00037812 0.00036516 7.25752508 0.00071203 0.00037082 0.00034120 7.35785953 0.00067481 0.00035971 0.00031511 7.45819398 0.00063320 0.00034445 0.00028875 7.55852843 0.00058909 0.00032551 0.00026359 7.65886288 0.00054459 0.00030407 0.00024052 7.75919732 0.00050165 0.00028165 0.00022000 7.85953177 0.00046178 0.00025966 0.00020212 7.95986622 0.00042589 0.00023911 0.00018678 8.06020067 0.00039436 0.00022060 0.00017376 8.16053512 0.00036719 0.00020437 0.00016281 8.26086957 0.00034412 0.00019043 0.00015368 8.36120401 0.00032479 0.00017864 0.00014614 8.46153846 0.00030880 0.00016881 0.00013999 8.56187291 0.00029578 0.00016072 0.00013506 8.66220736 0.00028539 0.00015419 0.00013120 8.76254181 0.00027732 0.00014902 0.00012830 8.86287625 0.00027135 0.00014508 0.00012627 8.96321070 0.00026726 0.00014223 0.00012503 9.06354515 0.00026493 0.00014038 0.00012455 9.16387960 0.00026423 0.00013945 0.00012478 9.26421405 0.00026510 0.00013939 0.00012571 9.36454849 0.00026750 0.00014018 0.00012733 9.46488294 0.00027143 0.00014178 0.00012965 9.56521739 0.00027690 0.00014421 0.00013270 9.66555184 0.00028396 0.00014747 0.00013649 9.76588629 0.00029265 0.00015160 0.00014105 9.86622074 0.00030302 0.00015661 0.00014641 9.96655518 0.00031508 0.00016252 0.00015256 10.06688963 0.00032876 0.00016933 0.00015943 10.16722408 0.00034389 0.00017698 0.00016692 10.26755853 0.00036014 0.00018535 0.00017480 10.36789298 0.00037702 0.00019423 0.00018279 10.46822742 0.00039398 0.00020338 0.00019060 10.56856187 0.00041055 0.00021253 0.00019803 10.66889632 0.00042661 0.00022155 0.00020507 10.76923077 0.00044245 0.00023050 0.00021195 10.86956522 0.00045880 0.00023970 0.00021909 10.96989967 0.00047662 0.00024962 0.00022700 11.07023411 0.00049695 0.00026080 0.00023615 11.17056856 0.00052075 0.00027377 0.00024698 11.27090301 0.00054886 0.00028901 0.00025985 11.37123746 0.00058204 0.00030695 0.00027509 11.47157191 0.00062096 0.00032797 0.00029299 11.57190635 0.00066628 0.00035242 0.00031386 11.67224080 0.00071859 0.00038062 0.00033797 11.77257525 0.00077836 0.00041281 0.00036556 11.87290970 0.00084589 0.00044907 0.00039682 11.97324415 0.00092120 0.00048936 0.00043184 12.07357860 0.00100408 0.00053345 0.00047063 12.17391304 0.00109431 0.00058108 0.00051322 12.27424749 0.00119208 0.00063227 0.00055981 12.37458194 0.00129849 0.00068750 0.00061098 12.47491639 0.00141567 0.00074793 0.00066774 12.57525084 0.00154643 0.00081509 0.00073135 12.67558528 0.00169328 0.00089039 0.00080290 12.77591973 0.00185722 0.00097440 0.00088282 12.87625418 0.00203646 0.00106616 0.00097030 12.97658863 0.00222545 0.00116257 0.00106288 13.07692308 0.00241448 0.00125824 0.00115624 13.17725753 0.00259064 0.00134607 0.00124457 13.27759197 0.00274037 0.00141880 0.00132157 13.37792642 0.00285329 0.00147132 0.00138197 13.47826087 0.00292561 0.00150250 0.00142311 13.57859532 0.00296092 0.00151527 0.00144566 13.67892977 0.00296746 0.00151472 0.00145274 13.77926421 0.00295312 0.00150522 0.00144790 13.87959866 0.00292110 0.00148822 0.00143288 13.97993311 0.00286850 0.00146176 0.00140674 14.08026756 0.00278875 0.00142198 0.00136677 14.18060201 0.00267648 0.00136574 0.00131074 14.28093645 0.00253190 0.00129289 0.00123902 14.38127090 0.00236208 0.00120695 0.00115513 14.48160535 0.00217866 0.00111387 0.00106479 14.58193980 0.00199408 0.00102005 0.00097403 14.68227425 0.00181856 0.00093079 0.00088778 14.78260870 0.00165885 0.00084957 0.00080928 14.88294314 0.00151842 0.00077821 0.00074021 14.98327759 0.00139832 0.00071727 0.00068106 15.08361204 0.00129811 0.00066649 0.00063162 15.18394649 0.00121648 0.00062517 0.00059132 15.28428094 0.00115175 0.00059234 0.00055941 15.38461538 0.00110200 0.00056688 0.00053513 15.48494983 0.00106522 0.00054754 0.00051768 15.58528428 0.00103928 0.00053300 0.00050627 15.68561873 0.00102207 0.00052204 0.00050002 15.78595318 0.00101172 0.00051372 0.00049800 15.88628763 0.00100691 0.00050763 0.00049928 15.98662207 0.00100713 0.00050397 0.00050316 16.08695652 0.00101278 0.00050343 0.00050935 16.18729097 0.00102506 0.00050690 0.00051816 16.28762542 0.00104558 0.00051523 0.00053034 16.38795987 0.00107593 0.00052902 0.00054692 16.48829431 0.00111717 0.00054843 0.00056874 16.58862876 0.00116934 0.00057312 0.00059621 16.68896321 0.00123100 0.00060209 0.00062891 16.78929766 0.00129882 0.00063349 0.00066533 16.88963211 0.00136719 0.00066462 0.00070257 16.98996656 0.00142828 0.00069190 0.00073638 17.09030100 0.00147281 0.00071120 0.00076161 17.19063545 0.00149196 0.00071865 0.00077331 17.29096990 0.00148005 0.00071175 0.00076831 17.39130435 0.00143668 0.00069034 0.00074634 17.49163880 0.00136703 0.00065684 0.00071018 17.59197324 0.00127988 0.00061532 0.00066456 17.69230769 0.00118479 0.00057020 0.00061459 17.79264214 0.00108980 0.00052523 0.00056457 17.89297659 0.00100045 0.00048299 0.00051746 17.99331104 0.00091987 0.00044493 0.00047493 18.09364548 0.00084937 0.00041168 0.00043769 18.19397993 0.00078910 0.00038329 0.00040581 18.29431438 0.00073857 0.00035953 0.00037903 18.39464883 0.00069703 0.00034006 0.00035696 18.49498328 0.00066364 0.00032448 0.00033916 18.59531773 0.00063766 0.00031244 0.00032521 18.69565217 0.00061843 0.00030365 0.00031478 18.79598662 0.00060544 0.00029786 0.00030759 18.89632107 0.00059835 0.00029491 0.00030344 18.99665552 0.00059695 0.00029473 0.00030222 19.09698997 0.00060118 0.00029730 0.00030388 19.19732441 0.00061114 0.00030266 0.00030848 19.29765886 0.00062708 0.00031096 0.00031612 19.39799331 0.00064941 0.00032241 0.00032700 19.49832776 0.00067871 0.00033730 0.00034141 19.59866221 0.00071573 0.00035602 0.00035972 19.69899666 0.00076141 0.00037902 0.00038239 19.79933110 0.00081684 0.00040688 0.00040996 19.89966555 0.00088324 0.00044019 0.00044305 20.00000000 0.00096185 0.00047959 0.00048226 XSpectra/examples/reference/diamondh.xspectra.out0000644000700200004540000023042412053145631021533 0ustar marsamoscm Program POST-PROC v.4.1CVS starts ... Today is 4Jun2009 at 18: 7:57 Parallel version (MPI) Number of processors in use: 1 Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 577 10443 30 577 10443 221 2373 k-points : nkstot= 64 -------------- Crystal Structure ------------ celldm(1:6) 6.74025600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 direct lattice vectors 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 reciprocal lattice vectors 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 nks= 64 nkstot= 64 ----k-point list [units 2*pi/celldm(1)], weight--------- 1 0.12500000 0.12500000 0.12500000 0.03125000 2 0.12500000 0.12500000 0.37500000 0.03125000 3 0.12500000 0.12500000 0.62500000 0.03125000 4 0.12500000 0.12500000 0.87500000 0.03125000 5 0.12500000 0.37500000 0.12500000 0.03125000 6 0.12500000 0.37500000 0.37500000 0.03125000 7 0.12500000 0.37500000 0.62500000 0.03125000 8 0.12500000 0.37500000 0.87500000 0.03125000 9 0.12500000 0.62500000 0.12500000 0.03125000 10 0.12500000 0.62500000 0.37500000 0.03125000 11 0.12500000 0.62500000 0.62500000 0.03125000 12 0.12500000 0.62500000 0.87500000 0.03125000 13 0.12500000 0.87500000 0.12500000 0.03125000 14 0.12500000 0.87500000 0.37500000 0.03125000 15 0.12500000 0.87500000 0.62500000 0.03125000 16 0.12500000 0.87500000 0.87500000 0.03125000 17 0.37500000 0.12500000 0.12500000 0.03125000 18 0.37500000 0.12500000 0.37500000 0.03125000 19 0.37500000 0.12500000 0.62500000 0.03125000 20 0.37500000 0.12500000 0.87500000 0.03125000 21 0.37500000 0.37500000 0.12500000 0.03125000 22 0.37500000 0.37500000 0.37500000 0.03125000 23 0.37500000 0.37500000 0.62500000 0.03125000 24 0.37500000 0.37500000 0.87500000 0.03125000 25 0.37500000 0.62500000 0.12500000 0.03125000 26 0.37500000 0.62500000 0.37500000 0.03125000 27 0.37500000 0.62500000 0.62500000 0.03125000 28 0.37500000 0.62500000 0.87500000 0.03125000 29 0.37500000 0.87500000 0.12500000 0.03125000 30 0.37500000 0.87500000 0.37500000 0.03125000 31 0.37500000 0.87500000 0.62500000 0.03125000 32 0.37500000 0.87500000 0.87500000 0.03125000 33 0.62500000 0.12500000 0.12500000 0.03125000 34 0.62500000 0.12500000 0.37500000 0.03125000 35 0.62500000 0.12500000 0.62500000 0.03125000 36 0.62500000 0.12500000 0.87500000 0.03125000 37 0.62500000 0.37500000 0.12500000 0.03125000 38 0.62500000 0.37500000 0.37500000 0.03125000 39 0.62500000 0.37500000 0.62500000 0.03125000 40 0.62500000 0.37500000 0.87500000 0.03125000 41 0.62500000 0.62500000 0.12500000 0.03125000 42 0.62500000 0.62500000 0.37500000 0.03125000 43 0.62500000 0.62500000 0.62500000 0.03125000 44 0.62500000 0.62500000 0.87500000 0.03125000 45 0.62500000 0.87500000 0.12500000 0.03125000 46 0.62500000 0.87500000 0.37500000 0.03125000 47 0.62500000 0.87500000 0.62500000 0.03125000 48 0.62500000 0.87500000 0.87500000 0.03125000 49 0.87500000 0.12500000 0.12500000 0.03125000 50 0.87500000 0.12500000 0.37500000 0.03125000 51 0.87500000 0.12500000 0.62500000 0.03125000 52 0.87500000 0.12500000 0.87500000 0.03125000 53 0.87500000 0.37500000 0.12500000 0.03125000 54 0.87500000 0.37500000 0.37500000 0.03125000 55 0.87500000 0.37500000 0.62500000 0.03125000 56 0.87500000 0.37500000 0.87500000 0.03125000 57 0.87500000 0.62500000 0.12500000 0.03125000 58 0.87500000 0.62500000 0.37500000 0.03125000 59 0.87500000 0.62500000 0.62500000 0.03125000 60 0.87500000 0.62500000 0.87500000 0.03125000 61 0.87500000 0.87500000 0.12500000 0.03125000 62 0.87500000 0.87500000 0.37500000 0.03125000 63 0.87500000 0.87500000 0.62500000 0.03125000 64 0.87500000 0.87500000 0.87500000 0.03125000 ------------------------------------------------- --- Polarisation and k vector [cartesian coordinates]---- xepsilon(:)= 1.00000000 0.00000000 0.00000000 xkvec(:)= 1.00000000 0.00000000 0.00000000 xmesh= 1073 warning, r_paw( 0 ) set to 1.5 warning, r_paw( 0 ) set to 1.5 ========================================================== >> Fermi level from input (Ryd)= 0.94038416 Calculation dipole matrix element There are 2 projectors/channel for angular moment 1 and atom type 1 ---------------------------------------------------------------- dipole radial matrix element proj. ( 1)= 0.19894510 dipole radial matrix element proj. ( 2)= 0.21030621 ---------------------------------------------------------------- Starting k-point : 1 total cpu time spent up to now is 1.02 secs norm initial vector= 0.14411325078981393 Starting lanczos Estimated error at iter 10 is 1.0013300385840924 Estimated error at iter 20 is 0.35179912318504986 Estimated error at iter 30 is 0.20158732672921137 Estimated error at iter 40 is 0.2599183637717847 Estimated error at iter 50 is 0.33852255126867115 Estimated error at iter 60 is 0.05543770433117599 Estimated error at iter 70 is 0.06991388759429962 Estimated error at iter 80 is 0.0798860182425148 Estimated error at iter 90 is 0.04553744411980444 Estimated error at iter 100 is 0.022796812841175653 Estimated error at iter 110 is 0.010245888496359165 CONVERGED at iter 120 with error= 0.00039381920877455115 Starting k-point : 2 total cpu time spent up to now is 1.43 secs norm initial vector= 0.1441131030819596 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.4501400349432527 Estimated error at iter 30 is 0.17578077572174927 Estimated error at iter 40 is 0.11221012849181262 Estimated error at iter 50 is 0.15447545570619506 Estimated error at iter 60 is 0.05435158731240779 Estimated error at iter 70 is 0.1414127638635024 Estimated error at iter 80 is 0.12156206913995767 Estimated error at iter 90 is 0.08589346765187894 Estimated error at iter 100 is 0.04460845508955118 Estimated error at iter 110 is 0.06628295283927504 Estimated error at iter 120 is 0.012639928360031341 Estimated error at iter 130 is 0.024049219998466913 Estimated error at iter 140 is 0.019721758664980264 Estimated error at iter 150 is 0.015194260733157019 Estimated error at iter 160 is 0.009626014709926455 Estimated error at iter 170 is 0.006691918738355435 Estimated error at iter 180 is 0.0050156924258242235 Estimated error at iter 190 is 0.004402896551050355 Estimated error at iter 200 is 0.0027317214291734167 Estimated error at iter 210 is 0.0010885097726104367 Estimated error at iter 220 is 0.0012814666397016486 CONVERGED at iter 230 with error= 0.0004327165360697567 Starting k-point : 3 total cpu time spent up to now is 2.24 secs norm initial vector= 0.1441131030819596 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.45014003494324967 Estimated error at iter 30 is 0.1757807757217568 Estimated error at iter 40 is 0.11221012849182047 Estimated error at iter 50 is 0.15447545570619226 Estimated error at iter 60 is 0.05435158731240888 Estimated error at iter 70 is 0.14141276386350587 Estimated error at iter 80 is 0.12156206913995359 Estimated error at iter 90 is 0.08589346765187944 Estimated error at iter 100 is 0.04460845508955054 Estimated error at iter 110 is 0.0662829528392772 Estimated error at iter 120 is 0.012639928359595208 Estimated error at iter 130 is 0.024049219961256998 Estimated error at iter 140 is 0.019721899119175393 Estimated error at iter 150 is 0.015243319096963918 Estimated error at iter 160 is 0.010642159347791509 Estimated error at iter 170 is 0.0077260779569482746 Estimated error at iter 180 is 0.004985856131020245 Estimated error at iter 190 is 0.004908801104310756 Estimated error at iter 200 is 0.002490793962995213 Estimated error at iter 210 is 0.0010781126889838485 CONVERGED at iter 220 with error= 0.0008742654955037566 Starting k-point : 4 total cpu time spent up to now is 3.02 secs norm initial vector= 0.14411325078981393 Starting lanczos Estimated error at iter 10 is 1.0013300385840926 Estimated error at iter 20 is 0.3517991231850473 Estimated error at iter 30 is 0.20158732672920257 Estimated error at iter 40 is 0.2599183637717913 Estimated error at iter 50 is 0.3385225512686694 Estimated error at iter 60 is 0.05543770433117891 Estimated error at iter 70 is 0.0699138875942979 Estimated error at iter 80 is 0.07988601824251507 Estimated error at iter 90 is 0.045537444119803136 Estimated error at iter 100 is 0.022796812841052814 Estimated error at iter 110 is 0.010245889475937185 CONVERGED at iter 120 with error= 0.000378434655201609 Starting k-point : 5 total cpu time spent up to now is 3.42 secs norm initial vector= 0.1441131030819596 Starting lanczos Estimated error at iter 10 is 1.0013124882428268 Estimated error at iter 20 is 0.4501400349432462 Estimated error at iter 30 is 0.17578077572175424 Estimated error at iter 40 is 0.11221012849181218 Estimated error at iter 50 is 0.15447545570619245 Estimated error at iter 60 is 0.054351587312408994 Estimated error at iter 70 is 0.141412763863507 Estimated error at iter 80 is 0.1215620691399565 Estimated error at iter 90 is 0.08589346765187668 Estimated error at iter 100 is 0.04460845508955137 Estimated error at iter 110 is 0.06628295283927706 Estimated error at iter 120 is 0.01263992835986075 Estimated error at iter 130 is 0.02404921998395495 Estimated error at iter 140 is 0.019721813442309135 Estimated error at iter 150 is 0.015213360106522276 Estimated error at iter 160 is 0.010254341131082634 Estimated error at iter 170 is 0.0073449082813572915 Estimated error at iter 180 is 0.005297723676286384 Estimated error at iter 190 is 0.004690660042281654 Estimated error at iter 200 is 0.0025811460213486363 Estimated error at iter 210 is 0.0010646445551525923 Estimated error at iter 220 is 0.0012784652071454957 CONVERGED at iter 230 with error= 0.0004561881171985885 Starting k-point : 6 total cpu time spent up to now is 4.23 secs norm initial vector= 0.14411273997417684 Starting lanczos Estimated error at iter 10 is 1.001298912098481 Estimated error at iter 20 is 0.5765850924111503 Estimated error at iter 30 is 0.22034636017191156 Estimated error at iter 40 is 0.2841091902698737 Estimated error at iter 50 is 0.15540299049259143 Estimated error at iter 60 is 0.1036333863531445 Estimated error at iter 70 is 0.16251246543703607 Estimated error at iter 80 is 0.05157548981433065 Estimated error at iter 90 is 0.029025583393452285 Estimated error at iter 100 is 0.013894882701414014 Estimated error at iter 110 is 0.0074008512977817185 Estimated error at iter 120 is 0.016434335991548064 Estimated error at iter 130 is 0.004674457977833115 Estimated error at iter 140 is 0.0020757924371617967 Estimated error at iter 150 is 0.0011984727485011043 CONVERGED at iter 160 with error= 0.00022465616837425418 Starting k-point : 7 total cpu time spent up to now is 4.78 secs norm initial vector= 0.14411273997417684 Starting lanczos Estimated error at iter 10 is 1.001298912098481 Estimated error at iter 20 is 0.5765850924111502 Estimated error at iter 30 is 0.2203463601719103 Estimated error at iter 40 is 0.28410919026987386 Estimated error at iter 50 is 0.15540299049259093 Estimated error at iter 60 is 0.10363338635314266 Estimated error at iter 70 is 0.1625124654370347 Estimated error at iter 80 is 0.051575489814327934 Estimated error at iter 90 is 0.02902558339345311 Estimated error at iter 100 is 0.01389488270141372 Estimated error at iter 110 is 0.0074008512979596205 Estimated error at iter 120 is 0.016434337413952907 Estimated error at iter 130 is 0.004653949738476202 Estimated error at iter 140 is 0.0016992624401904336 Estimated error at iter 150 is 0.0011226255529385078 CONVERGED at iter 160 with error= 0.00012177516408632233 Starting k-point : 8 total cpu time spent up to now is 5.34 secs norm initial vector= 0.14411310308195963 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.450140034943249 Estimated error at iter 30 is 0.17578077572175582 Estimated error at iter 40 is 0.11221012849181781 Estimated error at iter 50 is 0.1544754557061923 Estimated error at iter 60 is 0.054351587312405455 Estimated error at iter 70 is 0.141412763863503 Estimated error at iter 80 is 0.12156206913995715 Estimated error at iter 90 is 0.08589346765187933 Estimated error at iter 100 is 0.04460845508955165 Estimated error at iter 110 is 0.06628295283927547 Estimated error at iter 120 is 0.012639928360072236 Estimated error at iter 130 is 0.024049220001910405 Estimated error at iter 140 is 0.019721745666159345 Estimated error at iter 150 is 0.015189734952154673 Estimated error at iter 160 is 0.00980960520626523 Estimated error at iter 170 is 0.006839652917952912 Estimated error at iter 180 is 0.005097386752129591 Estimated error at iter 190 is 0.004446240791332122 Estimated error at iter 200 is 0.002685110612621752 Estimated error at iter 210 is 0.00109131922393218 Estimated error at iter 220 is 0.001068144589925596 CONVERGED at iter 230 with error= 0.0006181807646079806 Starting k-point : 9 total cpu time spent up to now is 6.15 secs norm initial vector= 0.1441131030819596 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.45014003494324656 Estimated error at iter 30 is 0.17578077572175307 Estimated error at iter 40 is 0.11221012849181607 Estimated error at iter 50 is 0.15447545570619453 Estimated error at iter 60 is 0.05435158731240674 Estimated error at iter 70 is 0.14141276386350324 Estimated error at iter 80 is 0.12156206913995762 Estimated error at iter 90 is 0.0858934676518802 Estimated error at iter 100 is 0.044608455089551705 Estimated error at iter 110 is 0.06628295283927714 Estimated error at iter 120 is 0.012639928359984839 Estimated error at iter 130 is 0.02404921999435546 Estimated error at iter 140 is 0.019721774182983234 Estimated error at iter 150 is 0.01519966696999802 Estimated error at iter 160 is 0.009768204965296578 Estimated error at iter 170 is 0.0068317884460528085 Estimated error at iter 180 is 0.0049925363026300405 Estimated error at iter 190 is 0.004493252224142391 Estimated error at iter 200 is 0.002653017720692087 Estimated error at iter 210 is 0.0010890937567979361 Estimated error at iter 220 is 0.0012475466781442155 CONVERGED at iter 230 with error= 0.0004602760538403897 Starting k-point : 10 total cpu time spent up to now is 6.96 secs norm initial vector= 0.14411273997417684 Starting lanczos Estimated error at iter 10 is 1.001298912098481 Estimated error at iter 20 is 0.5765850924111529 Estimated error at iter 30 is 0.22034636017190726 Estimated error at iter 40 is 0.2841091902698711 Estimated error at iter 50 is 0.15540299049259101 Estimated error at iter 60 is 0.10363338635314627 Estimated error at iter 70 is 0.1625124654370338 Estimated error at iter 80 is 0.051575489814329446 Estimated error at iter 90 is 0.029025583393451404 Estimated error at iter 100 is 0.013894882701414417 Estimated error at iter 110 is 0.007400851297973572 Estimated error at iter 120 is 0.01643433752888833 Estimated error at iter 130 is 0.004652287510357883 Estimated error at iter 140 is 0.001689896140280267 Estimated error at iter 150 is 0.001046642464692501 CONVERGED at iter 160 with error= 0.0002032460371041038 Starting k-point : 11 total cpu time spent up to now is 7.51 secs norm initial vector= 0.14411273997417684 Starting lanczos Estimated error at iter 10 is 1.001298912098481 Estimated error at iter 20 is 0.5765850924111531 Estimated error at iter 30 is 0.22034636017190584 Estimated error at iter 40 is 0.2841091902698682 Estimated error at iter 50 is 0.1554029904925866 Estimated error at iter 60 is 0.10363338635314404 Estimated error at iter 70 is 0.1625124654370338 Estimated error at iter 80 is 0.05157548981432877 Estimated error at iter 90 is 0.02902558339345342 Estimated error at iter 100 is 0.013894882701414412 Estimated error at iter 110 is 0.007400851297741841 Estimated error at iter 120 is 0.01643433566950344 Estimated error at iter 130 is 0.0046790629680079215 Estimated error at iter 140 is 0.0024055277662868076 Estimated error at iter 150 is 0.0015613041213724942 CONVERGED at iter 160 with error= 0.00009795009712568409 Starting k-point : 12 total cpu time spent up to now is 8.06 secs norm initial vector= 0.1441131030819596 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.4501400349432494 Estimated error at iter 30 is 0.17578077572175424 Estimated error at iter 40 is 0.1122101284918173 Estimated error at iter 50 is 0.15447545570619392 Estimated error at iter 60 is 0.05435158731240876 Estimated error at iter 70 is 0.14141276386350676 Estimated error at iter 80 is 0.12156206913995572 Estimated error at iter 90 is 0.08589346765187923 Estimated error at iter 100 is 0.04460845508955107 Estimated error at iter 110 is 0.06628295283927732 Estimated error at iter 120 is 0.012639928359864267 Estimated error at iter 130 is 0.024049219984163053 Estimated error at iter 140 is 0.01972181265623385 Estimated error at iter 150 is 0.015213085870008008 Estimated error at iter 160 is 0.010247263846944172 Estimated error at iter 170 is 0.007337531920137858 Estimated error at iter 180 is 0.0049759058870562966 Estimated error at iter 190 is 0.004573177233812508 Estimated error at iter 200 is 0.0026236608924420732 CONVERGED at iter 210 with error= 0.0008630845272939856 Starting k-point : 13 total cpu time spent up to now is 8.80 secs norm initial vector= 0.14411325078981393 Starting lanczos Estimated error at iter 10 is 1.0013300385840924 Estimated error at iter 20 is 0.3517991231850565 Estimated error at iter 30 is 0.2015873267292077 Estimated error at iter 40 is 0.25991836377179134 Estimated error at iter 50 is 0.33852255126866865 Estimated error at iter 60 is 0.05543770433117848 Estimated error at iter 70 is 0.06991388759429844 Estimated error at iter 80 is 0.07988601824251658 Estimated error at iter 90 is 0.04553744411980193 Estimated error at iter 100 is 0.022796812841227802 Estimated error at iter 110 is 0.010245888082093646 CONVERGED at iter 120 with error= 0.0004002550445602425 Starting k-point : 14 total cpu time spent up to now is 9.20 secs norm initial vector= 0.14411310308195963 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.4501400349432512 Estimated error at iter 30 is 0.17578077572175668 Estimated error at iter 40 is 0.11221012849181645 Estimated error at iter 50 is 0.1544754557061896 Estimated error at iter 60 is 0.05435158731240687 Estimated error at iter 70 is 0.1414127638635026 Estimated error at iter 80 is 0.12156206913995139 Estimated error at iter 90 is 0.08589346765188119 Estimated error at iter 100 is 0.044608455089551684 Estimated error at iter 110 is 0.06628295283927668 Estimated error at iter 120 is 0.012639928359590713 Estimated error at iter 130 is 0.024049219960957102 Estimated error at iter 140 is 0.019721900252683125 Estimated error at iter 150 is 0.015243716037631238 Estimated error at iter 160 is 0.010644184731769124 Estimated error at iter 170 is 0.007727803690040936 Estimated error at iter 180 is 0.005145331177775551 Estimated error at iter 190 is 0.004811091896128457 Estimated error at iter 200 is 0.002511957512993931 Estimated error at iter 210 is 0.0010784694505831527 CONVERGED at iter 220 with error= 0.0006794802178843874 Starting k-point : 15 total cpu time spent up to now is 9.97 secs norm initial vector= 0.1441131030819596 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.45014003494325 Estimated error at iter 30 is 0.17578077572175202 Estimated error at iter 40 is 0.11221012849181779 Estimated error at iter 50 is 0.15447545570619325 Estimated error at iter 60 is 0.05435158731240636 Estimated error at iter 70 is 0.14141276386350243 Estimated error at iter 80 is 0.12156206913995476 Estimated error at iter 90 is 0.08589346765188105 Estimated error at iter 100 is 0.04460845508955022 Estimated error at iter 110 is 0.06628295283927652 Estimated error at iter 120 is 0.012639928360064794 Estimated error at iter 130 is 0.024049220001245864 Estimated error at iter 140 is 0.019721748176429646 Estimated error at iter 150 is 0.015190608740966175 Estimated error at iter 160 is 0.009756091911774943 Estimated error at iter 170 is 0.006802695442993167 Estimated error at iter 180 is 0.00508235074574038 Estimated error at iter 190 is 0.0048291632108477655 Estimated error at iter 200 is 0.0025022347076420377 Estimated error at iter 210 is 0.0010840665989952703 Estimated error at iter 220 is 0.0013419526339418864 CONVERGED at iter 230 with error= 0.0005459502229218714 Starting k-point : 16 total cpu time spent up to now is 10.79 secs norm initial vector= 0.14411325078981393 Starting lanczos Estimated error at iter 10 is 1.0013300385840926 Estimated error at iter 20 is 0.35179912318504625 Estimated error at iter 30 is 0.20158732672920485 Estimated error at iter 40 is 0.25991836377179256 Estimated error at iter 50 is 0.338522551268671 Estimated error at iter 60 is 0.05543770433117891 Estimated error at iter 70 is 0.06991388759429969 Estimated error at iter 80 is 0.07988601824251443 Estimated error at iter 90 is 0.04553744411980135 Estimated error at iter 100 is 0.022796812841060648 Estimated error at iter 110 is 0.01024588940316386 CONVERGED at iter 120 with error= 0.00037958459803538947 Starting k-point : 17 total cpu time spent up to now is 11.19 secs norm initial vector= 0.14411275813685637 Starting lanczos Estimated error at iter 10 is 1.0012674495270657 Estimated error at iter 20 is 0.4107151507841318 Estimated error at iter 30 is 0.1802472824508591 Estimated error at iter 40 is 0.25434167746378794 Estimated error at iter 50 is 0.17274918436336315 Estimated error at iter 60 is 0.24986740415947206 Estimated error at iter 70 is 0.1114422669741986 Estimated error at iter 80 is 0.04747362797341631 Estimated error at iter 90 is 0.06593130390317933 Estimated error at iter 100 is 0.04582671627202381 Estimated error at iter 110 is 0.015706105796730017 Estimated error at iter 120 is 0.02792453989686436 Estimated error at iter 130 is 0.017704300590182687 Estimated error at iter 140 is 0.002576025796048978 Estimated error at iter 150 is 0.007682115203543835 Estimated error at iter 160 is 0.0011531165612330952 CONVERGED at iter 170 with error= 0.000060915903815755516 Starting k-point : 18 total cpu time spent up to now is 11.77 secs norm initial vector= 0.14411238373830104 Starting lanczos Estimated error at iter 10 is 1.0012666901575766 Estimated error at iter 20 is 0.3277682784342186 Estimated error at iter 30 is 0.3612495643177845 Estimated error at iter 40 is 0.14540460538231614 Estimated error at iter 50 is 0.15201800211355135 Estimated error at iter 60 is 0.13615388700046205 Estimated error at iter 70 is 0.048304667548704806 Estimated error at iter 80 is 0.09451702175162328 Estimated error at iter 90 is 0.112906033922592 Estimated error at iter 100 is 0.05040545632661816 Estimated error at iter 110 is 0.022911002917388075 Estimated error at iter 120 is 0.025193718955660117 Estimated error at iter 130 is 0.009740963584106125 Estimated error at iter 140 is 0.012632744178108214 Estimated error at iter 150 is 0.00525001908091406 Estimated error at iter 160 is 0.007215211604498701 Estimated error at iter 170 is 0.0027382244797473794 Estimated error at iter 180 is 0.00251148910101142 Estimated error at iter 190 is 0.00256536478721599 CONVERGED at iter 200 with error= 0.00039074703886205045 Starting k-point : 19 total cpu time spent up to now is 12.47 secs norm initial vector= 0.14411238373830107 Starting lanczos Estimated error at iter 10 is 1.0012666901575766 Estimated error at iter 20 is 0.32776827843422934 Estimated error at iter 30 is 0.3612495643177907 Estimated error at iter 40 is 0.14540460538231512 Estimated error at iter 50 is 0.15201800211354488 Estimated error at iter 60 is 0.1361538870004626 Estimated error at iter 70 is 0.04830466754870683 Estimated error at iter 80 is 0.09451702175162277 Estimated error at iter 90 is 0.112906033922591 Estimated error at iter 100 is 0.05040545632661847 Estimated error at iter 110 is 0.022911002917387575 Estimated error at iter 120 is 0.025193718955643304 Estimated error at iter 130 is 0.00974096358190212 Estimated error at iter 140 is 0.012632758952306686 Estimated error at iter 150 is 0.005251111419028273 Estimated error at iter 160 is 0.007664858917554208 Estimated error at iter 170 is 0.002898336569672713 Estimated error at iter 180 is 0.0020267204293644495 Estimated error at iter 190 is 0.0025720449066152632 CONVERGED at iter 200 with error= 0.0001681752566080583 Starting k-point : 20 total cpu time spent up to now is 13.18 secs norm initial vector= 0.1441127581368564 Starting lanczos Estimated error at iter 10 is 1.0012674495270657 Estimated error at iter 20 is 0.410715150784135 Estimated error at iter 30 is 0.18024728245085714 Estimated error at iter 40 is 0.25434167746378833 Estimated error at iter 50 is 0.1727491843633633 Estimated error at iter 60 is 0.24986740415947115 Estimated error at iter 70 is 0.1114422669741997 Estimated error at iter 80 is 0.04747362797341634 Estimated error at iter 90 is 0.06593130390317874 Estimated error at iter 100 is 0.04582671627203034 Estimated error at iter 110 is 0.01570610580954259 Estimated error at iter 120 is 0.027924526827719065 Estimated error at iter 130 is 0.014690724977991374 Estimated error at iter 140 is 0.008748780224088648 Estimated error at iter 150 is 0.005614149125041867 Estimated error at iter 160 is 0.001671070441975976 CONVERGED at iter 170 with error= 0.00006255107558833811 Starting k-point : 21 total cpu time spent up to now is 13.77 secs norm initial vector= 0.14411238373830101 Starting lanczos Estimated error at iter 10 is 1.0012666901575766 Estimated error at iter 20 is 0.3277682784342259 Estimated error at iter 30 is 0.3612495643177907 Estimated error at iter 40 is 0.1454046053823152 Estimated error at iter 50 is 0.15201800211354746 Estimated error at iter 60 is 0.1361538870004588 Estimated error at iter 70 is 0.048304667548708324 Estimated error at iter 80 is 0.09451702175162449 Estimated error at iter 90 is 0.11290603392258965 Estimated error at iter 100 is 0.05040545632661837 Estimated error at iter 110 is 0.02291100291738895 Estimated error at iter 120 is 0.02519371895565742 Estimated error at iter 130 is 0.009740963583618431 Estimated error at iter 140 is 0.012632747448887875 Estimated error at iter 150 is 0.005250260722076181 Estimated error at iter 160 is 0.007330094812047126 Estimated error at iter 170 is 0.0027638608753843825 Estimated error at iter 180 is 0.0022997132119900593 Estimated error at iter 190 is 0.002567373210841303 CONVERGED at iter 200 with error= 0.00023111188366940172 Starting k-point : 22 total cpu time spent up to now is 14.47 secs norm initial vector= 0.14411279230092358 Starting lanczos Estimated error at iter 10 is 1.001276756739544 Estimated error at iter 20 is 0.47157669769749816 Estimated error at iter 30 is 0.36895816425446637 Estimated error at iter 40 is 0.20765395851727833 Estimated error at iter 50 is 0.032350266909942665 Estimated error at iter 60 is 0.10623787483526131 Estimated error at iter 70 is 0.0866138714536394 Estimated error at iter 80 is 0.029992307524304904 Estimated error at iter 90 is 0.04279518845262418 Estimated error at iter 100 is 0.00984488129468 Estimated error at iter 110 is 0.008596815209847003 Estimated error at iter 120 is 0.001284335428728755 Estimated error at iter 130 is 0.0014938216347419487 CONVERGED at iter 140 with error= 0.0007231018889431932 Starting k-point : 23 total cpu time spent up to now is 14.95 secs norm initial vector= 0.14411279230092358 Starting lanczos Estimated error at iter 10 is 1.001276756739544 Estimated error at iter 20 is 0.47157669769749877 Estimated error at iter 30 is 0.36895816425446043 Estimated error at iter 40 is 0.20765395851728188 Estimated error at iter 50 is 0.03235026690994473 Estimated error at iter 60 is 0.10623787483526093 Estimated error at iter 70 is 0.08661387145363977 Estimated error at iter 80 is 0.02999230752430564 Estimated error at iter 90 is 0.04279518845262365 Estimated error at iter 100 is 0.009844881294680282 Estimated error at iter 110 is 0.008596815209771482 Estimated error at iter 120 is 0.0012843352925824166 Estimated error at iter 130 is 0.001494334591172847 CONVERGED at iter 140 with error= 0.0007075329253246766 Starting k-point : 24 total cpu time spent up to now is 15.42 secs norm initial vector= 0.14411238373830101 Starting lanczos Estimated error at iter 10 is 1.0012666901575766 Estimated error at iter 20 is 0.32776827843423045 Estimated error at iter 30 is 0.36124956431778676 Estimated error at iter 40 is 0.1454046053823188 Estimated error at iter 50 is 0.1520180021135476 Estimated error at iter 60 is 0.1361538870004591 Estimated error at iter 70 is 0.04830466754870494 Estimated error at iter 80 is 0.09451702175162124 Estimated error at iter 90 is 0.11290603392258979 Estimated error at iter 100 is 0.050405456326618414 Estimated error at iter 110 is 0.022911002917387627 Estimated error at iter 120 is 0.02519371895565268 Estimated error at iter 130 is 0.009740963583110857 Estimated error at iter 140 is 0.012632750846527789 Estimated error at iter 150 is 0.0052505118471586065 Estimated error at iter 160 is 0.007444194071935102 Estimated error at iter 170 is 0.0028115414382128205 Estimated error at iter 180 is 0.0021776629020413742 Estimated error at iter 190 is 0.002574943539870527 CONVERGED at iter 200 with error= 0.0001440249460677924 Starting k-point : 25 total cpu time spent up to now is 16.12 secs norm initial vector= 0.14411238373830101 Starting lanczos Estimated error at iter 10 is 1.0012666901575766 Estimated error at iter 20 is 0.32776827843422845 Estimated error at iter 30 is 0.3612495643177928 Estimated error at iter 40 is 0.14540460538231892 Estimated error at iter 50 is 0.152018002113543 Estimated error at iter 60 is 0.13615388700045927 Estimated error at iter 70 is 0.04830466754870807 Estimated error at iter 80 is 0.09451702175162406 Estimated error at iter 90 is 0.11290603392259158 Estimated error at iter 100 is 0.05040545632661857 Estimated error at iter 110 is 0.022911002917388686 Estimated error at iter 120 is 0.025193718955637608 Estimated error at iter 130 is 0.009740963580947887 Estimated error at iter 140 is 0.012632765343421216 Estimated error at iter 150 is 0.0052515846146492335 Estimated error at iter 160 is 0.007787888058858841 Estimated error at iter 170 is 0.002925341447915326 Estimated error at iter 180 is 0.0019688318217163255 Estimated error at iter 190 is 0.0025718280923764415 CONVERGED at iter 200 with error= 0.0005280105083470841 Starting k-point : 26 total cpu time spent up to now is 16.81 secs norm initial vector= 0.14411279230092358 Starting lanczos Estimated error at iter 10 is 1.0012767567395437 Estimated error at iter 20 is 0.4715766976975023 Estimated error at iter 30 is 0.36895816425446076 Estimated error at iter 40 is 0.20765395851728038 Estimated error at iter 50 is 0.03235026690994464 Estimated error at iter 60 is 0.10623787483526095 Estimated error at iter 70 is 0.08661387145363686 Estimated error at iter 80 is 0.029992307524308207 Estimated error at iter 90 is 0.04279518845262507 Estimated error at iter 100 is 0.009844881294680563 Estimated error at iter 110 is 0.008596815209768792 Estimated error at iter 120 is 0.0012843352882149107 Estimated error at iter 130 is 0.0014943508176701442 CONVERGED at iter 140 with error= 0.0007075039486569853 Starting k-point : 27 total cpu time spent up to now is 17.29 secs norm initial vector= 0.14411279230092358 Starting lanczos Estimated error at iter 10 is 1.0012767567395437 Estimated error at iter 20 is 0.471576697697501 Estimated error at iter 30 is 0.36895816425446165 Estimated error at iter 40 is 0.20765395851728458 Estimated error at iter 50 is 0.03235026690994388 Estimated error at iter 60 is 0.10623787483526267 Estimated error at iter 70 is 0.08661387145363918 Estimated error at iter 80 is 0.02999230752430484 Estimated error at iter 90 is 0.042795188452622444 Estimated error at iter 100 is 0.009844881294679792 Estimated error at iter 110 is 0.008596815209669836 Estimated error at iter 120 is 0.0012843351111466188 Estimated error at iter 130 is 0.0014950168649894367 CONVERGED at iter 140 with error= 0.0007106030243728534 Starting k-point : 28 total cpu time spent up to now is 17.76 secs norm initial vector= 0.14411238373830101 Starting lanczos Estimated error at iter 10 is 1.0012666901575766 Estimated error at iter 20 is 0.32776827843422157 Estimated error at iter 30 is 0.36124956431779065 Estimated error at iter 40 is 0.1454046053823159 Estimated error at iter 50 is 0.1520180021135502 Estimated error at iter 60 is 0.13615388700046197 Estimated error at iter 70 is 0.04830466754870749 Estimated error at iter 80 is 0.09451702175162353 Estimated error at iter 90 is 0.11290603392259034 Estimated error at iter 100 is 0.05040545632661804 Estimated error at iter 110 is 0.022911002917388023 Estimated error at iter 120 is 0.025193718955654237 Estimated error at iter 130 is 0.009740963583283926 Estimated error at iter 140 is 0.01263274968899138 Estimated error at iter 150 is 0.005250426278143879 Estimated error at iter 160 is 0.007406514981240948 Estimated error at iter 170 is 0.0027950782055245634 Estimated error at iter 180 is 0.002216357023208437 Estimated error at iter 190 is 0.0025801805111847495 CONVERGED at iter 200 with error= 0.0002859421191621661 Starting k-point : 29 total cpu time spent up to now is 18.46 secs norm initial vector= 0.1441127581368564 Starting lanczos Estimated error at iter 10 is 1.0012674495270657 Estimated error at iter 20 is 0.4107151507841331 Estimated error at iter 30 is 0.18024728245084579 Estimated error at iter 40 is 0.25434167746378883 Estimated error at iter 50 is 0.17274918436335948 Estimated error at iter 60 is 0.24986740415947303 Estimated error at iter 70 is 0.11144226697419592 Estimated error at iter 80 is 0.04747362797341844 Estimated error at iter 90 is 0.06593130390317994 Estimated error at iter 100 is 0.04582671627202548 Estimated error at iter 110 is 0.015706105801414193 Estimated error at iter 120 is 0.027924535163489077 Estimated error at iter 130 is 0.011811295573412896 Estimated error at iter 140 is 0.008542705402919064 Estimated error at iter 150 is 0.0049133633776001695 Estimated error at iter 160 is 0.0030191010223123917 CONVERGED at iter 170 with error= 0.00007769057496634446 Starting k-point : 30 total cpu time spent up to now is 19.05 secs norm initial vector= 0.14411238373830104 Starting lanczos Estimated error at iter 10 is 1.0012666901575769 Estimated error at iter 20 is 0.3277682784342219 Estimated error at iter 30 is 0.3612495643177921 Estimated error at iter 40 is 0.14540460538231206 Estimated error at iter 50 is 0.152018002113549 Estimated error at iter 60 is 0.13615388700045852 Estimated error at iter 70 is 0.04830466754870577 Estimated error at iter 80 is 0.09451702175162417 Estimated error at iter 90 is 0.11290603392259208 Estimated error at iter 100 is 0.050405456326618706 Estimated error at iter 110 is 0.02291100291738828 Estimated error at iter 120 is 0.025193718955656898 Estimated error at iter 130 is 0.009740963583621417 Estimated error at iter 140 is 0.01263274742385618 Estimated error at iter 150 is 0.005250258871333514 Estimated error at iter 160 is 0.007329218748968553 Estimated error at iter 170 is 0.002763542717318002 Estimated error at iter 180 is 0.0023072463098113213 Estimated error at iter 190 is 0.002586494500679491 CONVERGED at iter 200 with error= 0.00019353816782708701 Starting k-point : 31 total cpu time spent up to now is 19.74 secs norm initial vector= 0.14411238373830107 Starting lanczos Estimated error at iter 10 is 1.0012666901575769 Estimated error at iter 20 is 0.32776827843423006 Estimated error at iter 30 is 0.3612495643177875 Estimated error at iter 40 is 0.1454046053823193 Estimated error at iter 50 is 0.15201800211354527 Estimated error at iter 60 is 0.1361538870004585 Estimated error at iter 70 is 0.04830466754870737 Estimated error at iter 80 is 0.09451702175162283 Estimated error at iter 90 is 0.11290603392258944 Estimated error at iter 100 is 0.050405456326617824 Estimated error at iter 110 is 0.02291100291738841 Estimated error at iter 120 is 0.025193718955647364 Estimated error at iter 130 is 0.009740963582337265 Estimated error at iter 140 is 0.012632756034790766 Estimated error at iter 150 is 0.005250895541034858 Estimated error at iter 160 is 0.007593914274684842 Estimated error at iter 170 is 0.0028744894341715993 Estimated error at iter 180 is 0.002063800159244729 Estimated error at iter 190 is 0.0026950647003940276 CONVERGED at iter 200 with error= 0.0004523481351447517 Starting k-point : 32 total cpu time spent up to now is 20.44 secs norm initial vector= 0.1441127581368564 Starting lanczos Estimated error at iter 10 is 1.0012674495270657 Estimated error at iter 20 is 0.4107151507841381 Estimated error at iter 30 is 0.18024728245085594 Estimated error at iter 40 is 0.2543416774637875 Estimated error at iter 50 is 0.17274918436336345 Estimated error at iter 60 is 0.24986740415947079 Estimated error at iter 70 is 0.11144226697420036 Estimated error at iter 80 is 0.047473627973414353 Estimated error at iter 90 is 0.06593130390317883 Estimated error at iter 100 is 0.04582671627202665 Estimated error at iter 110 is 0.015706105804015377 Estimated error at iter 120 is 0.027924532543882316 Estimated error at iter 130 is 0.011531085067762277 Estimated error at iter 140 is 0.0103537902002247 Estimated error at iter 150 is 0.00450769556378605 Estimated error at iter 160 is 0.0030279385920399656 CONVERGED at iter 170 with error= 0.00006673707359108929 Starting k-point : 33 total cpu time spent up to now is 21.02 secs norm initial vector= 0.14411275813685637 Starting lanczos Estimated error at iter 10 is 1.0012674495270655 Estimated error at iter 20 is 0.4107151507841284 Estimated error at iter 30 is 0.18024728245085586 Estimated error at iter 40 is 0.2543416774637901 Estimated error at iter 50 is 0.17274918436335976 Estimated error at iter 60 is 0.24986740415947198 Estimated error at iter 70 is 0.11144226697420215 Estimated error at iter 80 is 0.04747362797341723 Estimated error at iter 90 is 0.06593130390317954 Estimated error at iter 100 is 0.04582671627202411 Estimated error at iter 110 is 0.01570610579669654 Estimated error at iter 120 is 0.02792453992971182 Estimated error at iter 130 is 0.01773297249850644 Estimated error at iter 140 is 0.0026531696386375855 Estimated error at iter 150 is 0.00861304473283984 CONVERGED at iter 160 with error= 0.00004334107837281116 Starting k-point : 34 total cpu time spent up to now is 21.57 secs norm initial vector= 0.14411238373830104 Starting lanczos Estimated error at iter 10 is 1.0012666901575766 Estimated error at iter 20 is 0.32776827843422535 Estimated error at iter 30 is 0.36124956431778626 Estimated error at iter 40 is 0.1454046053823174 Estimated error at iter 50 is 0.1520180021135495 Estimated error at iter 60 is 0.13615388700045822 Estimated error at iter 70 is 0.04830466754870737 Estimated error at iter 80 is 0.09451702175162324 Estimated error at iter 90 is 0.11290603392259209 Estimated error at iter 100 is 0.050405456326617866 Estimated error at iter 110 is 0.022911002917388245 Estimated error at iter 120 is 0.025193718955657404 Estimated error at iter 130 is 0.009740963583740065 Estimated error at iter 140 is 0.012632746630469179 Estimated error at iter 150 is 0.005250200249193109 Estimated error at iter 160 is 0.0073013301507604015 Estimated error at iter 170 is 0.0027541015827319557 Estimated error at iter 180 is 0.0023375589070106623 Estimated error at iter 190 is 0.0027387863131533613 CONVERGED at iter 200 with error= 0.0005170194542430151 Starting k-point : 35 total cpu time spent up to now is 22.27 secs norm initial vector= 0.14411238373830104 Starting lanczos Estimated error at iter 10 is 1.0012666901575766 Estimated error at iter 20 is 0.32776827843422685 Estimated error at iter 30 is 0.36124956431779104 Estimated error at iter 40 is 0.1454046053823156 Estimated error at iter 50 is 0.1520180021135488 Estimated error at iter 60 is 0.13615388700045805 Estimated error at iter 70 is 0.04830466754870685 Estimated error at iter 80 is 0.09451702175162255 Estimated error at iter 90 is 0.11290603392259042 Estimated error at iter 100 is 0.05040545632661824 Estimated error at iter 110 is 0.022911002917388845 Estimated error at iter 120 is 0.02519371895564753 Estimated error at iter 130 is 0.009740963582364598 Estimated error at iter 140 is 0.012632755852708356 Estimated error at iter 150 is 0.0052508820703235076 Estimated error at iter 160 is 0.007589192553429027 Estimated error at iter 170 is 0.002872739177059106 Estimated error at iter 180 is 0.002069093338858277 Estimated error at iter 190 is 0.0025715093761874367 CONVERGED at iter 200 with error= 0.00020331174550510057 Starting k-point : 36 total cpu time spent up to now is 22.96 secs norm initial vector= 0.1441127581368564 Starting lanczos Estimated error at iter 10 is 1.0012674495270657 Estimated error at iter 20 is 0.41071515078413406 Estimated error at iter 30 is 0.18024728245085395 Estimated error at iter 40 is 0.2543416774637864 Estimated error at iter 50 is 0.17274918436336473 Estimated error at iter 60 is 0.2498674041594706 Estimated error at iter 70 is 0.1114422669741995 Estimated error at iter 80 is 0.047473627973417094 Estimated error at iter 90 is 0.0659313039031798 Estimated error at iter 100 is 0.04582671627203048 Estimated error at iter 110 is 0.015706105809557832 Estimated error at iter 120 is 0.02792452683366235 Estimated error at iter 130 is 0.014683378184691525 Estimated error at iter 140 is 0.008702971199511394 Estimated error at iter 150 is 0.004388650690915593 Estimated error at iter 160 is 0.0029596515199864833 CONVERGED at iter 170 with error= 0.00004814886528397096 Starting k-point : 37 total cpu time spent up to now is 23.55 secs norm initial vector= 0.14411238373830101 Starting lanczos Estimated error at iter 10 is 1.0012666901575766 Estimated error at iter 20 is 0.3277682784342285 Estimated error at iter 30 is 0.3612495643177924 Estimated error at iter 40 is 0.14540460538231045 Estimated error at iter 50 is 0.15201800211354544 Estimated error at iter 60 is 0.1361538870004592 Estimated error at iter 70 is 0.048304667548708546 Estimated error at iter 80 is 0.09451702175162369 Estimated error at iter 90 is 0.11290603392259073 Estimated error at iter 100 is 0.050405456326618914 Estimated error at iter 110 is 0.022911002917387527 Estimated error at iter 120 is 0.025193718955658192 Estimated error at iter 130 is 0.009740963583824145 Estimated error at iter 140 is 0.012632746068880278 Estimated error at iter 150 is 0.005250158756521133 Estimated error at iter 160 is 0.007281455315825346 Estimated error at iter 170 is 0.002748177537138094 Estimated error at iter 180 is 0.002371095584476797 Estimated error at iter 190 is 0.0026170736779924774 CONVERGED at iter 200 with error= 0.000539476993938426 Starting k-point : 38 total cpu time spent up to now is 24.25 secs norm initial vector= 0.14411279230092358 Starting lanczos Estimated error at iter 10 is 1.001276756739544 Estimated error at iter 20 is 0.47157669769749877 Estimated error at iter 30 is 0.3689581642544645 Estimated error at iter 40 is 0.20765395851728327 Estimated error at iter 50 is 0.03235026690994172 Estimated error at iter 60 is 0.10623787483525875 Estimated error at iter 70 is 0.08661387145363583 Estimated error at iter 80 is 0.029992307524303752 Estimated error at iter 90 is 0.042795188452623395 Estimated error at iter 100 is 0.009844881294679619 Estimated error at iter 110 is 0.008596815209874813 Estimated error at iter 120 is 0.0012843354779759962 Estimated error at iter 130 is 0.0014936360519724862 CONVERGED at iter 140 with error= 0.0007371065257036406 Starting k-point : 39 total cpu time spent up to now is 24.72 secs norm initial vector= 0.14411279230092358 Starting lanczos Estimated error at iter 10 is 1.001276756739544 Estimated error at iter 20 is 0.4715766976974968 Estimated error at iter 30 is 0.36895816425446964 Estimated error at iter 40 is 0.20765395851728066 Estimated error at iter 50 is 0.03235026690994361 Estimated error at iter 60 is 0.10623787483526029 Estimated error at iter 70 is 0.08661387145363789 Estimated error at iter 80 is 0.0299923075243054 Estimated error at iter 90 is 0.042795188452624415 Estimated error at iter 100 is 0.009844881294679265 Estimated error at iter 110 is 0.008596815209885974 Estimated error at iter 120 is 0.001284335497900938 Estimated error at iter 130 is 0.001493561041845104 CONVERGED at iter 140 with error= 0.0007241991044065615 Starting k-point : 40 total cpu time spent up to now is 25.20 secs norm initial vector= 0.14411238373830101 Starting lanczos Estimated error at iter 10 is 1.0012666901575769 Estimated error at iter 20 is 0.32776827843422685 Estimated error at iter 30 is 0.3612495643177889 Estimated error at iter 40 is 0.1454046053823173 Estimated error at iter 50 is 0.1520180021135461 Estimated error at iter 60 is 0.136153887000461 Estimated error at iter 70 is 0.04830466754870701 Estimated error at iter 80 is 0.09451702175162234 Estimated error at iter 90 is 0.11290603392259042 Estimated error at iter 100 is 0.05040545632661868 Estimated error at iter 110 is 0.022911002917388283 Estimated error at iter 120 is 0.02519371895566076 Estimated error at iter 130 is 0.009740963584121902 Estimated error at iter 140 is 0.012632744073352752 Estimated error at iter 150 is 0.005250011344185392 Estimated error at iter 160 is 0.007211722070121141 Estimated error at iter 170 is 0.002738612771293292 Estimated error at iter 180 is 0.002517865378316358 Estimated error at iter 190 is 0.002683857563643045 CONVERGED at iter 200 with error= 0.00042064149024240545 Starting k-point : 41 total cpu time spent up to now is 25.89 secs norm initial vector= 0.14411238373830101 Starting lanczos Estimated error at iter 10 is 1.0012666901575766 Estimated error at iter 20 is 0.3277682784342268 Estimated error at iter 30 is 0.3612495643177894 Estimated error at iter 40 is 0.14540460538231584 Estimated error at iter 50 is 0.1520180021135467 Estimated error at iter 60 is 0.13615388700045902 Estimated error at iter 70 is 0.04830466754870802 Estimated error at iter 80 is 0.09451702175162448 Estimated error at iter 90 is 0.11290603392258931 Estimated error at iter 100 is 0.050405456326619975 Estimated error at iter 110 is 0.022911002917388498 Estimated error at iter 120 is 0.025193718955652363 Estimated error at iter 130 is 0.009740963583035655 Estimated error at iter 140 is 0.01263275135194535 Estimated error at iter 150 is 0.005250549214085769 Estimated error at iter 160 is 0.007460185366412079 Estimated error at iter 170 is 0.0028186602263641104 Estimated error at iter 180 is 0.0021586199507933152 Estimated error at iter 190 is 0.002684135680719727 CONVERGED at iter 200 with error= 0.00039688315793153547 Starting k-point : 42 total cpu time spent up to now is 26.59 secs norm initial vector= 0.14411279230092358 Starting lanczos Estimated error at iter 10 is 1.001276756739544 Estimated error at iter 20 is 0.47157669769749855 Estimated error at iter 30 is 0.3689581642544659 Estimated error at iter 40 is 0.20765395851728344 Estimated error at iter 50 is 0.032350266909941826 Estimated error at iter 60 is 0.10623787483525858 Estimated error at iter 70 is 0.08661387145363753 Estimated error at iter 80 is 0.029992307524306754 Estimated error at iter 90 is 0.04279518845262249 Estimated error at iter 100 is 0.009844881294680136 Estimated error at iter 110 is 0.008596815209871997 Estimated error at iter 120 is 0.001284335472988326 Estimated error at iter 130 is 0.0014936548782185928 CONVERGED at iter 140 with error= 0.0007363662477501241 Starting k-point : 43 total cpu time spent up to now is 27.07 secs norm initial vector= 0.14411279230092358 Starting lanczos Estimated error at iter 10 is 1.0012767567395437 Estimated error at iter 20 is 0.4715766976974985 Estimated error at iter 30 is 0.36895816425446587 Estimated error at iter 40 is 0.2076539585172803 Estimated error at iter 50 is 0.03235026690994489 Estimated error at iter 60 is 0.10623787483526181 Estimated error at iter 70 is 0.08661387145363984 Estimated error at iter 80 is 0.029992307524306632 Estimated error at iter 90 is 0.042795188452623374 Estimated error at iter 100 is 0.009844881294679184 Estimated error at iter 110 is 0.008596815209790705 Estimated error at iter 120 is 0.0012843353282396735 Estimated error at iter 130 is 0.0014942003901307476 CONVERGED at iter 140 with error= 0.0007084417103863917 Starting k-point : 44 total cpu time spent up to now is 27.55 secs norm initial vector= 0.14411238373830101 Starting lanczos Estimated error at iter 10 is 1.0012666901575766 Estimated error at iter 20 is 0.32776827843422224 Estimated error at iter 30 is 0.3612495643177912 Estimated error at iter 40 is 0.1454046053823166 Estimated error at iter 50 is 0.15201800211354952 Estimated error at iter 60 is 0.13615388700046036 Estimated error at iter 70 is 0.04830466754870602 Estimated error at iter 80 is 0.09451702175162219 Estimated error at iter 90 is 0.11290603392259078 Estimated error at iter 100 is 0.05040545632661921 Estimated error at iter 110 is 0.022911002917387353 Estimated error at iter 120 is 0.025193718955655153 Estimated error at iter 130 is 0.009740963583443972 Estimated error at iter 140 is 0.01263274861481804 Estimated error at iter 150 is 0.005250346885646345 Estimated error at iter 160 is 0.007370388832016802 Estimated error at iter 170 is 0.002779506005147292 Estimated error at iter 180 is 0.0022478323499982877 Estimated error at iter 190 is 0.0026052090878423027 CONVERGED at iter 200 with error= 0.000505088359568557 Starting k-point : 45 total cpu time spent up to now is 28.25 secs norm initial vector= 0.1441127581368564 Starting lanczos Estimated error at iter 10 is 1.0012674495270657 Estimated error at iter 20 is 0.41071515078412923 Estimated error at iter 30 is 0.18024728245085345 Estimated error at iter 40 is 0.2543416774637972 Estimated error at iter 50 is 0.1727491843633623 Estimated error at iter 60 is 0.24986740415946568 Estimated error at iter 70 is 0.11144226697420025 Estimated error at iter 80 is 0.0474736279734142 Estimated error at iter 90 is 0.06593130390318129 Estimated error at iter 100 is 0.04582671627203408 Estimated error at iter 110 is 0.015706105821608696 Estimated error at iter 120 is 0.027924514516418614 Estimated error at iter 130 is 0.016293432008634423 Estimated error at iter 140 is 0.008241140238225985 Estimated error at iter 150 is 0.004310512724949601 Estimated error at iter 160 is 0.002681815746453984 CONVERGED at iter 170 with error= 0.00006562036901252485 Starting k-point : 46 total cpu time spent up to now is 28.83 secs norm initial vector= 0.14411238373830104 Starting lanczos Estimated error at iter 10 is 1.0012666901575766 Estimated error at iter 20 is 0.3277682784342253 Estimated error at iter 30 is 0.3612495643177933 Estimated error at iter 40 is 0.14540460538231792 Estimated error at iter 50 is 0.1520180021135457 Estimated error at iter 60 is 0.13615388700046158 Estimated error at iter 70 is 0.048304667548705806 Estimated error at iter 80 is 0.0945170217516227 Estimated error at iter 90 is 0.11290603392259087 Estimated error at iter 100 is 0.050405456326617616 Estimated error at iter 110 is 0.02291100291738742 Estimated error at iter 120 is 0.025193718955655312 Estimated error at iter 130 is 0.00974096358342798 Estimated error at iter 140 is 0.01263274872048712 Estimated error at iter 150 is 0.005250354695484644 Estimated error at iter 160 is 0.007373987485826972 Estimated error at iter 170 is 0.0027810089680576225 Estimated error at iter 180 is 0.0022431785613947746 Estimated error at iter 190 is 0.0026486671307900476 CONVERGED at iter 200 with error= 0.0003090258731768572 Starting k-point : 47 total cpu time spent up to now is 29.53 secs norm initial vector= 0.14411238373830104 Starting lanczos Estimated error at iter 10 is 1.0012666901575769 Estimated error at iter 20 is 0.32776827843422807 Estimated error at iter 30 is 0.36124956431778577 Estimated error at iter 40 is 0.14540460538231798 Estimated error at iter 50 is 0.1520180021135459 Estimated error at iter 60 is 0.13615388700046407 Estimated error at iter 70 is 0.04830466754870749 Estimated error at iter 80 is 0.09451702175162201 Estimated error at iter 90 is 0.11290603392258962 Estimated error at iter 100 is 0.050405456326618164 Estimated error at iter 110 is 0.022911002917388092 Estimated error at iter 120 is 0.025193718955663535 Estimated error at iter 130 is 0.009740963584427007 Estimated error at iter 140 is 0.012632742024470959 Estimated error at iter 150 is 0.005249860028982953 Estimated error at iter 160 is 0.007149233182462842 Estimated error at iter 170 is 0.002780584553868485 Estimated error at iter 180 is 0.002768361241444978 Estimated error at iter 190 is 0.0025915964157482924 CONVERGED at iter 200 with error= 0.00006591288172842098 Starting k-point : 48 total cpu time spent up to now is 30.23 secs norm initial vector= 0.1441127581368564 Starting lanczos Estimated error at iter 10 is 1.0012674495270657 Estimated error at iter 20 is 0.41071515078413007 Estimated error at iter 30 is 0.1802472824508494 Estimated error at iter 40 is 0.2543416774637925 Estimated error at iter 50 is 0.1727491843633669 Estimated error at iter 60 is 0.2498674041594723 Estimated error at iter 70 is 0.11144226697419858 Estimated error at iter 80 is 0.047473627973416734 Estimated error at iter 90 is 0.06593130390317688 Estimated error at iter 100 is 0.0458267162720321 Estimated error at iter 110 is 0.01570610581653338 Estimated error at iter 120 is 0.027924519708487652 Estimated error at iter 130 is 0.015918596613392354 Estimated error at iter 140 is 0.008319811458995371 Estimated error at iter 150 is 0.004235443665949395 Estimated error at iter 160 is 0.0028973680449223 CONVERGED at iter 170 with error= 0.00007532962809774818 Starting k-point : 49 total cpu time spent up to now is 30.81 secs norm initial vector= 0.1441132507898139 Starting lanczos Estimated error at iter 10 is 1.0013300385840924 Estimated error at iter 20 is 0.35179912318504775 Estimated error at iter 30 is 0.2015873267292041 Estimated error at iter 40 is 0.2599183637717899 Estimated error at iter 50 is 0.3385225512686697 Estimated error at iter 60 is 0.05543770433117875 Estimated error at iter 70 is 0.06991388759429852 Estimated error at iter 80 is 0.07988601824251414 Estimated error at iter 90 is 0.045537444119802054 Estimated error at iter 100 is 0.022796812841097636 Estimated error at iter 110 is 0.010245889109524078 CONVERGED at iter 120 with error= 0.0003842165322215473 Starting k-point : 50 total cpu time spent up to now is 31.21 secs norm initial vector= 0.1441131030819596 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.45014003494325155 Estimated error at iter 30 is 0.17578077572175496 Estimated error at iter 40 is 0.11221012849181311 Estimated error at iter 50 is 0.15447545570619378 Estimated error at iter 60 is 0.054351587312407745 Estimated error at iter 70 is 0.14141276386350668 Estimated error at iter 80 is 0.12156206913995488 Estimated error at iter 90 is 0.08589346765187879 Estimated error at iter 100 is 0.044608455089550185 Estimated error at iter 110 is 0.06628295283927614 Estimated error at iter 120 is 0.012639928359790996 Estimated error at iter 130 is 0.024049219977982008 Estimated error at iter 140 is 0.019721835983404584 Estimated error at iter 150 is 0.01522123243757782 Estimated error at iter 160 is 0.01042028649875598 Estimated error at iter 170 is 0.007514278717036417 Estimated error at iter 180 is 0.004989445256913494 Estimated error at iter 190 is 0.00489675684648099 Estimated error at iter 200 is 0.002490199501188567 Estimated error at iter 210 is 0.0010812249795547364 Estimated error at iter 220 is 0.001259339883479648 CONVERGED at iter 230 with error= 0.00044604054717173043 Starting k-point : 51 total cpu time spent up to now is 32.02 secs norm initial vector= 0.1441131030819596 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.4501400349432517 Estimated error at iter 30 is 0.17578077572175005 Estimated error at iter 40 is 0.11221012849181303 Estimated error at iter 50 is 0.15447545570619753 Estimated error at iter 60 is 0.05435158731240793 Estimated error at iter 70 is 0.14141276386350438 Estimated error at iter 80 is 0.12156206913995167 Estimated error at iter 90 is 0.08589346765187951 Estimated error at iter 100 is 0.044608455089551934 Estimated error at iter 110 is 0.06628295283927732 Estimated error at iter 120 is 0.012639928360052942 Estimated error at iter 130 is 0.024049220000312854 Estimated error at iter 140 is 0.01972175169911464 Estimated error at iter 150 is 0.01519183505997561 Estimated error at iter 160 is 0.009685620371978142 Estimated error at iter 170 is 0.006741067971865509 Estimated error at iter 180 is 0.0051570373306532285 Estimated error at iter 190 is 0.004897426029840116 Estimated error at iter 200 is 0.002485520088700044 Estimated error at iter 210 is 0.0010782342567594969 Estimated error at iter 220 is 0.0012203612647128052 CONVERGED at iter 230 with error= 0.0004801037305699364 Starting k-point : 52 total cpu time spent up to now is 32.83 secs norm initial vector= 0.14411325078981393 Starting lanczos Estimated error at iter 10 is 1.0013300385840926 Estimated error at iter 20 is 0.3517991231850556 Estimated error at iter 30 is 0.20158732672920907 Estimated error at iter 40 is 0.2599183637717869 Estimated error at iter 50 is 0.338522551268668 Estimated error at iter 60 is 0.05543770433117726 Estimated error at iter 70 is 0.06991388759430107 Estimated error at iter 80 is 0.07988601824251595 Estimated error at iter 90 is 0.04553744411980313 Estimated error at iter 100 is 0.022796812841155548 Estimated error at iter 110 is 0.010245888655841563 CONVERGED at iter 120 with error= 0.00039133063647370567 Starting k-point : 53 total cpu time spent up to now is 33.24 secs norm initial vector= 0.1441131030819596 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.450140034943252 Estimated error at iter 30 is 0.17578077572174702 Estimated error at iter 40 is 0.11221012849181575 Estimated error at iter 50 is 0.15447545570619628 Estimated error at iter 60 is 0.05435158731240688 Estimated error at iter 70 is 0.14141276386350835 Estimated error at iter 80 is 0.12156206913995293 Estimated error at iter 90 is 0.08589346765187915 Estimated error at iter 100 is 0.04460845508955141 Estimated error at iter 110 is 0.06628295283927672 Estimated error at iter 120 is 0.01263992836004896 Estimated error at iter 130 is 0.02404921999992012 Estimated error at iter 140 is 0.019721753179120578 Estimated error at iter 150 is 0.015192350404221266 Estimated error at iter 160 is 0.009663800815400895 Estimated error at iter 170 is 0.006720638574416327 Estimated error at iter 180 is 0.005056103577950159 Estimated error at iter 190 is 0.004892320453484174 Estimated error at iter 200 is 0.002494425148157945 Estimated error at iter 210 is 0.0010793359672999503 Estimated error at iter 220 is 0.0013138349868440336 CONVERGED at iter 230 with error= 0.00043803206580857727 Starting k-point : 54 total cpu time spent up to now is 34.05 secs norm initial vector= 0.14411273997417684 Starting lanczos Estimated error at iter 10 is 1.001298912098481 Estimated error at iter 20 is 0.5765850924111532 Estimated error at iter 30 is 0.2203463601719076 Estimated error at iter 40 is 0.2841091902698744 Estimated error at iter 50 is 0.15540299049258718 Estimated error at iter 60 is 0.10363338635314505 Estimated error at iter 70 is 0.16251246543703454 Estimated error at iter 80 is 0.05157548981432948 Estimated error at iter 90 is 0.02902558339345285 Estimated error at iter 100 is 0.013894882701414493 Estimated error at iter 110 is 0.0074008512977062095 Estimated error at iter 120 is 0.01643433538757191 Estimated error at iter 130 is 0.004683096222324842 Estimated error at iter 140 is 0.002378640796494571 Estimated error at iter 150 is 0.0013250590135393632 CONVERGED at iter 160 with error= 0.0003288978709707913 Starting k-point : 55 total cpu time spent up to now is 34.60 secs norm initial vector= 0.14411273997417684 Starting lanczos Estimated error at iter 10 is 1.0012989120984808 Estimated error at iter 20 is 0.5765850924111592 Estimated error at iter 30 is 0.2203463601719046 Estimated error at iter 40 is 0.2841091902698752 Estimated error at iter 50 is 0.15540299049259085 Estimated error at iter 60 is 0.10363338635314076 Estimated error at iter 70 is 0.1625124654370342 Estimated error at iter 80 is 0.0515754898143295 Estimated error at iter 90 is 0.029025583393452993 Estimated error at iter 100 is 0.013894882701414845 Estimated error at iter 110 is 0.007400851298502127 Estimated error at iter 120 is 0.016434341759238698 Estimated error at iter 130 is 0.0045901394286124355 Estimated error at iter 140 is 0.0015760783530455805 CONVERGED at iter 150 with error= 0.0006282645073994971 Starting k-point : 56 total cpu time spent up to now is 35.11 secs norm initial vector= 0.1441131030819596 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.4501400349432525 Estimated error at iter 30 is 0.17578077572175255 Estimated error at iter 40 is 0.11221012849181976 Estimated error at iter 50 is 0.15447545570619536 Estimated error at iter 60 is 0.054351587312407974 Estimated error at iter 70 is 0.14141276386350413 Estimated error at iter 80 is 0.12156206913995421 Estimated error at iter 90 is 0.08589346765188002 Estimated error at iter 100 is 0.044608455089551025 Estimated error at iter 110 is 0.06628295283927761 Estimated error at iter 120 is 0.012639928359485398 Estimated error at iter 130 is 0.02404921995188364 Estimated error at iter 140 is 0.01972193450268241 Estimated error at iter 150 is 0.015255720252045305 Estimated error at iter 160 is 0.0106863168894589 Estimated error at iter 170 is 0.00776021531560488 Estimated error at iter 180 is 0.004954739629258732 Estimated error at iter 190 is 0.004686593414901094 Estimated error at iter 200 is 0.0033467675310930407 Estimated error at iter 210 is 0.001126426872257063 Estimated error at iter 220 is 0.0013098147228931924 CONVERGED at iter 230 with error= 0.0004302145884679741 Starting k-point : 57 total cpu time spent up to now is 35.92 secs norm initial vector= 0.1441131030819596 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.45014003494324933 Estimated error at iter 30 is 0.1757807757217555 Estimated error at iter 40 is 0.11221012849181215 Estimated error at iter 50 is 0.15447545570619386 Estimated error at iter 60 is 0.05435158731240719 Estimated error at iter 70 is 0.1414127638635044 Estimated error at iter 80 is 0.12156206913995544 Estimated error at iter 90 is 0.08589346765187941 Estimated error at iter 100 is 0.044608455089550976 Estimated error at iter 110 is 0.06628295283927728 Estimated error at iter 120 is 0.012639928359697166 Estimated error at iter 130 is 0.024049219969998575 Estimated error at iter 140 is 0.01972186612484624 Estimated error at iter 150 is 0.015231770030244852 Estimated error at iter 160 is 0.010558476887163906 Estimated error at iter 170 is 0.007649525604545665 Estimated error at iter 180 is 0.004980541906386902 Estimated error at iter 190 is 0.004846711623590741 Estimated error at iter 200 is 0.002509491952161532 Estimated error at iter 210 is 0.0010740659673879461 Estimated error at iter 220 is 0.0013352273239720883 CONVERGED at iter 230 with error= 0.0004675527269297807 Starting k-point : 58 total cpu time spent up to now is 36.74 secs norm initial vector= 0.14411273997417684 Starting lanczos Estimated error at iter 10 is 1.0012989120984808 Estimated error at iter 20 is 0.5765850924111526 Estimated error at iter 30 is 0.22034636017190903 Estimated error at iter 40 is 0.2841091902698735 Estimated error at iter 50 is 0.15540299049258946 Estimated error at iter 60 is 0.10363338635314548 Estimated error at iter 70 is 0.16251246543703382 Estimated error at iter 80 is 0.05157548981432998 Estimated error at iter 90 is 0.029025583393451335 Estimated error at iter 100 is 0.01389488270141458 Estimated error at iter 110 is 0.007400851298176252 Estimated error at iter 120 is 0.01643433915221672 Estimated error at iter 130 is 0.00462862907483565 Estimated error at iter 140 is 0.0016183930062428434 CONVERGED at iter 150 with error= 0.0009030201060570025 Starting k-point : 59 total cpu time spent up to now is 37.25 secs norm initial vector= 0.14411273997417684 Starting lanczos Estimated error at iter 10 is 1.001298912098481 Estimated error at iter 20 is 0.576585092411157 Estimated error at iter 30 is 0.22034636017191106 Estimated error at iter 40 is 0.2841091902698736 Estimated error at iter 50 is 0.1554029904925842 Estimated error at iter 60 is 0.10363338635314659 Estimated error at iter 70 is 0.16251246543703363 Estimated error at iter 80 is 0.05157548981433002 Estimated error at iter 90 is 0.029025583393451376 Estimated error at iter 100 is 0.013894882701414491 Estimated error at iter 110 is 0.007400851297980268 Estimated error at iter 120 is 0.01643433758218305 Estimated error at iter 130 is 0.004651512857122012 Estimated error at iter 140 is 0.0016858631243625547 Estimated error at iter 150 is 0.001083998018875353 CONVERGED at iter 160 with error= 0.00015506430439474024 Starting k-point : 60 total cpu time spent up to now is 37.79 secs norm initial vector= 0.1441131030819596 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.4501400349432526 Estimated error at iter 30 is 0.1757807757217535 Estimated error at iter 40 is 0.11221012849181657 Estimated error at iter 50 is 0.15447545570619223 Estimated error at iter 60 is 0.05435158731240631 Estimated error at iter 70 is 0.14141276386350574 Estimated error at iter 80 is 0.12156206913995053 Estimated error at iter 90 is 0.08589346765187998 Estimated error at iter 100 is 0.044608455089552024 Estimated error at iter 110 is 0.06628295283927799 Estimated error at iter 120 is 0.012639928359552596 Estimated error at iter 130 is 0.024049219957727578 Estimated error at iter 140 is 0.01972191244128654 Estimated error at iter 150 is 0.015247986332566481 Estimated error at iter 160 is 0.010663129887183665 Estimated error at iter 170 is 0.007743410426084887 Estimated error at iter 180 is 0.0049610532367841435 Estimated error at iter 190 is 0.004373038152185546 Estimated error at iter 200 is 0.0027746366244841216 CONVERGED at iter 210 with error= 0.000875833378122169 Starting k-point : 61 total cpu time spent up to now is 38.53 secs norm initial vector= 0.14411325078981393 Starting lanczos Estimated error at iter 10 is 1.0013300385840926 Estimated error at iter 20 is 0.3517991231850499 Estimated error at iter 30 is 0.2015873267292081 Estimated error at iter 40 is 0.2599183637717873 Estimated error at iter 50 is 0.3385225512686667 Estimated error at iter 60 is 0.0554377043311781 Estimated error at iter 70 is 0.0699138875942999 Estimated error at iter 80 is 0.07988601824251744 Estimated error at iter 90 is 0.045537444119802185 Estimated error at iter 100 is 0.02279681284115987 Estimated error at iter 110 is 0.010245888605616779 CONVERGED at iter 120 with error= 0.0003921150218711199 Starting k-point : 62 total cpu time spent up to now is 38.93 secs norm initial vector= 0.14411310308195963 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.45014003494325217 Estimated error at iter 30 is 0.17578077572175604 Estimated error at iter 40 is 0.11221012849181394 Estimated error at iter 50 is 0.15447545570619062 Estimated error at iter 60 is 0.05435158731240704 Estimated error at iter 70 is 0.14141276386350757 Estimated error at iter 80 is 0.12156206913995356 Estimated error at iter 90 is 0.08589346765187908 Estimated error at iter 100 is 0.04460845508955083 Estimated error at iter 110 is 0.06628295283927778 Estimated error at iter 120 is 0.012639928359687651 Estimated error at iter 130 is 0.024049219969118 Estimated error at iter 140 is 0.01972186944473984 Estimated error at iter 150 is 0.015232931415363624 Estimated error at iter 160 is 0.010569420429829007 Estimated error at iter 170 is 0.0076599609051984765 Estimated error at iter 180 is 0.0050311999825815934 Estimated error at iter 190 is 0.004954579842444201 Estimated error at iter 200 is 0.0024760921819373225 Estimated error at iter 210 is 0.0010795467207344118 Estimated error at iter 220 is 0.0013368584130366394 CONVERGED at iter 230 with error= 0.0006942829300006407 Starting k-point : 63 total cpu time spent up to now is 39.75 secs norm initial vector= 0.14411310308195963 Starting lanczos Estimated error at iter 10 is 1.001312488242827 Estimated error at iter 20 is 0.4501400349432542 Estimated error at iter 30 is 0.17578077572175504 Estimated error at iter 40 is 0.1122101284918136 Estimated error at iter 50 is 0.15447545570619242 Estimated error at iter 60 is 0.05435158731240602 Estimated error at iter 70 is 0.1414127638635014 Estimated error at iter 80 is 0.1215620691399532 Estimated error at iter 90 is 0.08589346765187941 Estimated error at iter 100 is 0.044608455089549866 Estimated error at iter 110 is 0.06628295283927729 Estimated error at iter 120 is 0.0126399283595241 Estimated error at iter 130 is 0.02404921995521117 Estimated error at iter 140 is 0.01972192194290497 Estimated error at iter 150 is 0.015251316491568977 Estimated error at iter 160 is 0.01067468432053045 Estimated error at iter 170 is 0.007752264558217587 Estimated error at iter 180 is 0.004964631670630471 Estimated error at iter 190 is 0.004556913194300615 Estimated error at iter 200 is 0.002623228960024789 Estimated error at iter 210 is 0.0010845782130376237 CONVERGED at iter 220 with error= 0.0008356992216907157 Starting k-point : 64 total cpu time spent up to now is 40.52 secs norm initial vector= 0.14411325078981393 Starting lanczos Estimated error at iter 10 is 1.0013300385840926 Estimated error at iter 20 is 0.35179912318505097 Estimated error at iter 30 is 0.2015873267292016 Estimated error at iter 40 is 0.25991836377179134 Estimated error at iter 50 is 0.3385225512686695 Estimated error at iter 60 is 0.055437704331179824 Estimated error at iter 70 is 0.0699138875942998 Estimated error at iter 80 is 0.07988601824251754 Estimated error at iter 90 is 0.04553744411980212 Estimated error at iter 100 is 0.022796812841108474 Estimated error at iter 110 is 0.010245889028886476 CONVERGED at iter 120 with error= 0.0003854847650445138 CALCULATION XANES SPECTRA --------------------- Final state angular momentum: 1 Broadening parameter (in eV): 0.800000000000 Nb of energy points: 1000 Maximum energy (in eV): 30.0000000000 Minimum energy (in eV): -10.0000000000 Binding energy of the 1s level (in eV): -284.200012207 xemin(ryd)= 0.20539765205384752 xemax(ryd)= 3.1453436838384574 gamma in rydberg= 0.058798920635692205 End program xanes xanes : 1m11.24s CPU time, 1m16.62s wall time XSpectra/examples/reference/NiO.xspectra_dip.in0000644000700200004540000000110312053145631021056 0ustar marsamoscm &input_xspectra calculation='xanes_dipole', prefix='NiO', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', xniter=1000, xcheck_conv=50, xepsilon(1)=1.0, xepsilon(2)=0.0, xepsilon(3)=0.0, xiabs=1, x_save_file='NiO.xspectra_dip.sav', ef_r=1.01439527, xerror=0.001, / &plot xnepoint=300, xgamma=0.8, xemin=-10.0, xemax=20.0, terminator=.true., cut_occ_states=.true., / &pseudos filecore='Ni.wfc', r_paw(1)=1.5, / &cut_occ cut_desmooth=0.1, / 2 2 2 0 0 0 XSpectra/examples/reference/diamond.xspectra_fermi.in0000644000700200004540000000037512053145631022344 0ustar marsamoscm &input_xspectra calculation='fermi_level', prefix='diamond', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', xread_wf=.true., / &plot / &pseudos filecore='C.wfc', / &cut_occ / 4 4 4 0 0 0 XSpectra/examples/reference/diamondh.xspectra.in0000644000700200004540000000116512053145631021330 0ustar marsamoscm &input_xspectra calculation='xanes_dipole', prefix='diamondh', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', xonly_plot=.false., xniter=1000, xcheck_conv=10, xepsilon(1)=1.0, xepsilon(2)=0.0, xepsilon(3)=0.0, xiabs=1, x_save_file='diamondh.xspectra.sav', ef_r=0.94038416, xerror=0.001, / &plot xnepoint=1000, xgamma=0.8, xemin=-10.0, xemax=30.0, terminator=.true., cut_occ_states=.true., / &pseudos filecore='C.wfc', r_paw(1)=3.2, / &cut_occ cut_desmooth=0.1, cut_stepl=0.01, / 4 4 4 1 1 1 XSpectra/examples/reference/NiO.xspectra_dip_replot.out0000644000700200004540000000174212053145631022655 0ustar marsamoscm Program POST-PROC v.4.1CVS starts ... Today is 4Jun2009 at 18: 4: 0 Parallel version (MPI) Number of processors in use: 1 >> Fermi level read from file (Ryd)= 1.01439527 nks= 16 save file version : 1 --------------------------------------------------------- xkvec read from savefile 1. 0. 0. xepsilon read from file 0.28867513462371625 -0.16666666668334224 0.9428090415702657 --------------------------------------------------------- n_lanczos= 1 CALCULATION XANES SPECTRA --------------------- Final state angular momentum: 1 Broadening parameter (in eV): 1.50000000000 Nb of energy points: 300 Maximum energy (in eV): 20.0000000000 Minimum energy (in eV): -10.0000000000 Binding energy of the 1s level (in eV): -8333.00000000 xemin(ryd)= 0.27940876205384757 xemax(ryd)= 2.4843682858923053 gamma in rydberg= 0.11024797619192288 End program xanes xanes : 15.41s CPU time, 18.13s wall time XSpectra/examples/reference/NiO.xspectra_qua.out0000644000700200004540000002227412053145631021305 0ustar marsamoscm Program POST-PROC v.4.1CVS starts ... Today is 4Jun2009 at 18: 4:18 Parallel version (MPI) Number of processors in use: 1 file Ni_PBE_TM_2pj.UPF: wavefunction(s) 3S 3P 3D renormalized file Ni_PBE_TM_2pj.UPF: wavefunction(s) 3S 3P 3D renormalized Planes per process (thick) : nr3 = 54 npp = 54 ncplane = 2916 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 54 1151 19477 54 1151 19477 331 3009 k-points : nkstot= 16 -------------- Crystal Structure ------------ celldm(1:6) 9.67155000 0.00000000 0.00000000 0.83333333 0.00000000 0.00000000 direct lattice vectors 0.28867513 0.00000000 -0.28867513 -0.16666667 0.33333333 -0.16666667 0.94280904 0.94280904 0.94280904 reciprocal lattice vectors 1.73205081 0.00000000 -1.73205081 -1.00000000 2.00000000 -1.00000000 0.35355339 0.35355339 0.35355339 nks= 16 nkstot= 16 ----k-point list [units 2*pi/celldm(1)], weight--------- 1 0.00000000 0.00000000 0.00000000 0.12500000 2 -0.86602540 -0.50000000 0.17677670 0.12500000 3 0.00000000 1.00000000 0.17677670 0.12500000 4 -0.86602540 0.50000000 0.35355339 0.12500000 5 0.86602540 -0.50000000 0.17677670 0.12500000 6 0.00000000 -1.00000000 0.35355339 0.12500000 7 0.86602540 0.50000000 0.35355339 0.12500000 8 0.00000000 0.00000000 0.53033009 0.12500000 9 0.00000000 0.00000000 0.00000000 0.12500000 10 -0.86602540 -0.50000000 0.17677670 0.12500000 11 0.00000000 1.00000000 0.17677670 0.12500000 12 -0.86602540 0.50000000 0.35355339 0.12500000 13 0.86602540 -0.50000000 0.17677670 0.12500000 14 0.00000000 -1.00000000 0.35355339 0.12500000 15 0.86602540 0.50000000 0.35355339 0.12500000 16 0.00000000 0.00000000 0.53033009 0.12500000 ------------------------------------------------- --- Polarisation and k vector [cartesian coordinates]---- xepsilon(:)= 0.50000000 -.86602540 0.00000000 xkvec(:)= 0.50000000 0.28867513 0.81649658 xmesh= 1195 warning, r_paw( 0 ) set to 1.25 warning, r_paw( 1 ) set to 1.25 warning, r_paw( 0 ) set to 1.25 warning, r_paw( 1 ) set to 1.25 ========================================================== >> Fermi level from input (Ryd)= 1.01439527 Calculation Quadrupole matrix element There are 2 projectors/channel xang_mom= 2 xiabs= 1 XANES quadrupole matrix element proj 1 : 0.0008293845067865573 XANES quadrupole matrix element proj 2 : 0.001056835949947953 HUBBARD L FOR TYPE Ni IS 2 HUBBARD L FOR TYPE Ni IS 2 MAXIMUM HUBBARD L IS 2 Starting k-point : 1 total cpu time spent up to now is 3.78 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015959611684532884 Estimated error at iter 50 is 1.0101508651927564 Estimated error at iter 100 is 0.03626200158097758 CONVERGED at iter 150 with error= 2.71252755274916E-13 Starting k-point : 2 total cpu time spent up to now is 7.58 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015957055888284595 Estimated error at iter 50 is 1.0098417655453444 Estimated error at iter 100 is 0.0010395261047200606 CONVERGED at iter 150 with error= 3.929145721897265E-17 Starting k-point : 3 total cpu time spent up to now is 11.39 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015961956852939045 Estimated error at iter 50 is 1.0097202723374838 Estimated error at iter 100 is 0.22421945301535987 Estimated error at iter 150 is 0.04221634148891608 CONVERGED at iter 200 with error= 0.00015366037362192289 Starting k-point : 4 total cpu time spent up to now is 16.46 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.0001595900273358909 Estimated error at iter 50 is 1.0097226182904395 Estimated error at iter 100 is 0.2637607540813619 Estimated error at iter 150 is 0.011434438497495205 Estimated error at iter 200 is 0.0011223854369560925 CONVERGED at iter 250 with error= 0.00009230754300220467 Starting k-point : 5 total cpu time spent up to now is 22.94 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015961956852939002 Estimated error at iter 50 is 1.00972027233748 Estimated error at iter 100 is 0.22417462339781516 Estimated error at iter 150 is 0.04213948941825162 CONVERGED at iter 200 with error= 0.00016405144007869215 Starting k-point : 6 total cpu time spent up to now is 28.00 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015959002733589075 Estimated error at iter 50 is 1.0097226182904406 Estimated error at iter 100 is 0.263887358281475 Estimated error at iter 150 is 0.011295128265281604 CONVERGED at iter 200 with error= 0.0008402739602706723 Starting k-point : 7 total cpu time spent up to now is 33.07 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015955058300974712 Estimated error at iter 50 is 1.0099913969590357 Estimated error at iter 100 is 0.01983356011335536 CONVERGED at iter 150 with error= 9.23487488857569E-15 Starting k-point : 8 total cpu time spent up to now is 36.87 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015962985036747517 Estimated error at iter 50 is 1.0099508386483425 Estimated error at iter 100 is 0.0025654546335651253 CONVERGED at iter 150 with error= 3.128899827072938E-16 Starting k-point : 9 total cpu time spent up to now is 40.65 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015959611684532884 Estimated error at iter 50 is 1.0135694940363291 Estimated error at iter 100 is 0.00344848208364424 CONVERGED at iter 150 with error= 2.643934386660317E-13 Starting k-point : 10 total cpu time spent up to now is 44.46 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015957055888284595 Estimated error at iter 50 is 1.0124019578496553 CONVERGED at iter 100 with error= 0.0008988130953503473 Starting k-point : 11 total cpu time spent up to now is 46.99 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015961956852939045 Estimated error at iter 50 is 1.0127438677588358 Estimated error at iter 100 is 0.13419390658413388 Estimated error at iter 150 is 0.009599749314625783 CONVERGED at iter 200 with error= 0.00028815203862404967 Starting k-point : 12 total cpu time spent up to now is 52.04 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.0001595900273358909 Estimated error at iter 50 is 1.0139531120957768 Estimated error at iter 100 is 0.016274095150791874 Estimated error at iter 150 is 0.005576763898428235 CONVERGED at iter 200 with error= 0.0002171258622258583 Starting k-point : 13 total cpu time spent up to now is 57.30 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015961956852939002 Estimated error at iter 50 is 1.012743867758958 Estimated error at iter 100 is 0.13415087802879588 Estimated error at iter 150 is 0.009584198021403414 CONVERGED at iter 200 with error= 0.0002986983270881037 Starting k-point : 14 total cpu time spent up to now is 62.35 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015959002733589075 Estimated error at iter 50 is 1.0139531120957048 Estimated error at iter 100 is 0.016252916296957545 Estimated error at iter 150 is 0.005546329793798139 CONVERGED at iter 200 with error= 0.0002477175871173163 Starting k-point : 15 total cpu time spent up to now is 67.41 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015955058300974712 Estimated error at iter 50 is 1.0141432232216805 Estimated error at iter 100 is 0.003054538135907443 CONVERGED at iter 150 with error= 1.7125628060330763E-14 Starting k-point : 16 total cpu time spent up to now is 71.20 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00015962985036747517 Estimated error at iter 50 is 1.0122196580116511 Estimated error at iter 100 is 0.00405907282348966 CONVERGED at iter 150 with error= 6.944396648223069E-16 CALCULATION XANES SPECTRA --------------------- Final state angular momentum: 2 Broadening parameter (in eV): 0.800000000000 Nb of energy points: 300 Maximum energy (in eV): 20.0000000000 Minimum energy (in eV): -10.0000000000 Binding energy of the 1s level (in eV): -8333.00000000 xemin(ryd)= 0.27940876205384757 xemax(ryd)= 2.4843682858923053 gamma in rydberg= 0.058798920635692205 End program xanes xanes : 1m30.52s CPU time, 1m39.62s wall time XSpectra/examples/reference/diamondh.scf.out0000644000700200004540000002703312053145631020455 0ustar marsamoscm Program PWSCF v.4.1CVS starts ... Today is 4Jun2009 at 18: 7:37 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 577 10443 30 577 10443 185 1863 bravais-lattice index = 1 lattice parameter (a_0) = 6.7403 a.u. unit-cell volume = 306.2169 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) celldm(1)= 6.740256 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for C read from file Ch_PBE_TM_2pj.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for C read from file C_PBE_TM_2pj.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Ch 5.00 12.00000 C ( 1.00) C 4.00 12.00000 C ( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ch tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.0000000 0.5000000 0.5000000 ) 3 C tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 C tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 C tau( 5) = ( 0.7500000 0.7500000 0.2500000 ) 6 C tau( 6) = ( 0.7500000 0.2500000 0.7500000 ) 7 C tau( 7) = ( 0.2500000 0.7500000 0.7500000 ) 8 C tau( 8) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 G cutoff = 184.1251 ( 10443 G-vectors) FFT grid: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 1357, 16) NL pseudopotentials 0.17 Mb ( 1357, 8) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.08 Mb ( 10443) G-vector shells 0.00 Mb ( 156) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 1357, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.00 Mb ( 8, 16) Arrays for rho mixing 3.30 Mb ( 27000, 8) Initial potential from superposition of free atoms starting charge 27.99999, renormalised to 32.00000 Starting wfc are 64 atomic wfcs total cpu time spent up to now is 3.69 secs per-process dynamical memory: 10.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.36 secs total energy = -99.93470387 Ry Harris-Foulkes estimate = -100.21930328 Ry estimated scf accuracy < 0.75841720 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 2.4 total cpu time spent up to now is 7.28 secs total energy = -100.04149261 Ry Harris-Foulkes estimate = -100.04523417 Ry estimated scf accuracy < 0.06795015 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 1.7 total cpu time spent up to now is 8.94 secs total energy = -100.04698971 Ry Harris-Foulkes estimate = -100.04613626 Ry estimated scf accuracy < 0.02498993 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.81E-05, avg # of iterations = 1.7 total cpu time spent up to now is 10.66 secs total energy = -100.04828961 Ry Harris-Foulkes estimate = -100.04846664 Ry estimated scf accuracy < 0.00167903 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.25E-06, avg # of iterations = 2.0 total cpu time spent up to now is 12.67 secs total energy = -100.04849565 Ry Harris-Foulkes estimate = -100.04854780 Ry estimated scf accuracy < 0.00014455 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.52E-07, avg # of iterations = 3.0 total cpu time spent up to now is 15.19 secs total energy = -100.04852184 Ry Harris-Foulkes estimate = -100.04856687 Ry estimated scf accuracy < 0.00009295 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 2.7 total cpu time spent up to now is 17.31 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev): -8.4829 -1.3541 0.2841 0.2841 0.2841 0.9206 0.9206 5.9468 5.9468 5.9468 7.2754 7.2754 7.2754 12.7946 12.7946 12.7946 k = 0.0000 0.0000 0.2500 ( 1298 PWs) bands (ev): -7.9431 -3.4873 -0.2405 0.6091 0.6091 1.2679 4.1027 5.4122 5.4603 5.4603 6.2901 7.3879 7.3879 11.2390 11.2390 11.5376 k = 0.0000 0.0000-0.5000 ( 1278 PWs) bands (ev): -6.7809 -5.6080 0.0658 1.0179 1.0179 1.7258 4.1139 4.6684 4.6684 5.2877 8.2614 8.3448 8.3448 8.6863 9.4674 9.4674 k = 0.0000 0.2500 0.2500 ( 1298 PWs) bands (ev): -7.4142 -3.3698 -2.4788 0.0673 1.2220 3.1927 3.9502 4.2121 5.8081 6.1460 6.4410 7.5817 7.7768 9.1053 9.8663 12.1180 k = 0.0000 0.2500-0.5000 ( 1304 PWs) bands (ev): -6.3087 -5.0561 -1.9271 -0.9711 2.3496 2.5023 3.7389 4.5702 6.1584 6.4945 6.8634 7.4095 7.9769 8.0396 10.1616 10.1877 k = 0.0000-0.5000-0.5000 ( 1308 PWs) bands (ev): -5.4678 -3.5576 -3.5576 -3.3086 3.3522 3.9444 4.2299 4.2299 5.5506 5.7061 5.7061 5.9378 9.2584 9.2584 10.5133 10.5624 k = 0.2500 0.2500 0.2500 ( 1304 PWs) bands (ev): -6.8988 -3.2391 -2.0091 -2.0091 2.0582 2.3348 2.3348 4.9468 6.6347 6.6347 6.7476 7.7076 7.7076 8.6912 11.2546 11.2546 k = 0.2500 0.2500-0.5000 ( 1324 PWs) bands (ev): -5.8629 -4.5141 -2.1045 -1.1876 0.7617 0.7947 3.5108 4.2309 5.9897 7.2942 7.6564 7.7696 9.3374 9.8606 10.0226 10.0383 k = 0.2500-0.5000-0.5000 ( 1312 PWs) bands (ev): -5.1198 -3.0656 -3.0656 -2.8552 0.8662 1.6492 1.6492 2.0973 7.1800 8.0331 8.0331 9.0411 9.7076 9.7076 10.6208 10.6614 k =-0.5000-0.5000-0.5000 ( 1328 PWs) bands (ev): -4.6463 -2.1721 -2.1721 -2.1721 -0.2008 -0.2008 -0.2008 0.1081 8.7476 8.7476 8.7476 10.7291 10.7291 10.7291 10.7573 10.7573 ! total energy = -100.04854225 Ry Harris-Foulkes estimate = -100.04854287 Ry estimated scf accuracy < 0.00000095 Ry The total energy is the sum of the following terms: one-electron contribution = 28.81038200 Ry hartree contribution = 9.10030772 Ry xc contribution = -28.84737754 Ry ewald contribution = -109.11185443 Ry convergence has been achieved in 7 iterations Writing output data file diamondh.save PWSCF : 17.39s CPU time, 19.86s wall time init_run : 3.56s CPU electrons : 13.62s CPU Called by init_run: wfcinit : 2.90s CPU potinit : 0.08s CPU Called by electrons: c_bands : 11.08s CPU ( 7 calls, 1.582 s avg) sum_band : 2.00s CPU ( 7 calls, 0.286 s avg) v_of_rho : 0.52s CPU ( 8 calls, 0.066 s avg) mix_rho : 0.04s CPU ( 7 calls, 0.006 s avg) Called by c_bands: init_us_2 : 0.09s CPU ( 150 calls, 0.001 s avg) cegterg : 10.75s CPU ( 70 calls, 0.154 s avg) Called by *egterg: h_psi : 9.97s CPU ( 235 calls, 0.042 s avg) g_psi : 0.08s CPU ( 155 calls, 0.001 s avg) cdiaghg : 0.30s CPU ( 225 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.20s CPU ( 235 calls, 0.001 s avg) General routines calbec : 0.22s CPU ( 235 calls, 0.001 s avg) cft3s : 10.01s CPU ( 8046 calls, 0.001 s avg) davcio : 0.41s CPU ( 220 calls, 0.002 s avg) Parallel routines XSpectra/examples/reference/diamond.xspectra.out0000644000700200004540000007252412053145631021370 0ustar marsamoscm Program POST-PROC v.4.1CVS starts ... Today is 4Jun2009 at 18: 6:15 Parallel version (MPI) Number of processors in use: 1 Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 577 10443 30 577 10443 221 2373 k-points : nkstot= 64 -------------- Crystal Structure ------------ celldm(1:6) 6.74025600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 direct lattice vectors 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 reciprocal lattice vectors 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 nks= 64 nkstot= 64 ----k-point list [units 2*pi/celldm(1)], weight--------- 1 0.12500000 0.12500000 0.12500000 0.03125000 2 0.12500000 0.12500000 0.37500000 0.03125000 3 0.12500000 0.12500000 0.62500000 0.03125000 4 0.12500000 0.12500000 0.87500000 0.03125000 5 0.12500000 0.37500000 0.12500000 0.03125000 6 0.12500000 0.37500000 0.37500000 0.03125000 7 0.12500000 0.37500000 0.62500000 0.03125000 8 0.12500000 0.37500000 0.87500000 0.03125000 9 0.12500000 0.62500000 0.12500000 0.03125000 10 0.12500000 0.62500000 0.37500000 0.03125000 11 0.12500000 0.62500000 0.62500000 0.03125000 12 0.12500000 0.62500000 0.87500000 0.03125000 13 0.12500000 0.87500000 0.12500000 0.03125000 14 0.12500000 0.87500000 0.37500000 0.03125000 15 0.12500000 0.87500000 0.62500000 0.03125000 16 0.12500000 0.87500000 0.87500000 0.03125000 17 0.37500000 0.12500000 0.12500000 0.03125000 18 0.37500000 0.12500000 0.37500000 0.03125000 19 0.37500000 0.12500000 0.62500000 0.03125000 20 0.37500000 0.12500000 0.87500000 0.03125000 21 0.37500000 0.37500000 0.12500000 0.03125000 22 0.37500000 0.37500000 0.37500000 0.03125000 23 0.37500000 0.37500000 0.62500000 0.03125000 24 0.37500000 0.37500000 0.87500000 0.03125000 25 0.37500000 0.62500000 0.12500000 0.03125000 26 0.37500000 0.62500000 0.37500000 0.03125000 27 0.37500000 0.62500000 0.62500000 0.03125000 28 0.37500000 0.62500000 0.87500000 0.03125000 29 0.37500000 0.87500000 0.12500000 0.03125000 30 0.37500000 0.87500000 0.37500000 0.03125000 31 0.37500000 0.87500000 0.62500000 0.03125000 32 0.37500000 0.87500000 0.87500000 0.03125000 33 0.62500000 0.12500000 0.12500000 0.03125000 34 0.62500000 0.12500000 0.37500000 0.03125000 35 0.62500000 0.12500000 0.62500000 0.03125000 36 0.62500000 0.12500000 0.87500000 0.03125000 37 0.62500000 0.37500000 0.12500000 0.03125000 38 0.62500000 0.37500000 0.37500000 0.03125000 39 0.62500000 0.37500000 0.62500000 0.03125000 40 0.62500000 0.37500000 0.87500000 0.03125000 41 0.62500000 0.62500000 0.12500000 0.03125000 42 0.62500000 0.62500000 0.37500000 0.03125000 43 0.62500000 0.62500000 0.62500000 0.03125000 44 0.62500000 0.62500000 0.87500000 0.03125000 45 0.62500000 0.87500000 0.12500000 0.03125000 46 0.62500000 0.87500000 0.37500000 0.03125000 47 0.62500000 0.87500000 0.62500000 0.03125000 48 0.62500000 0.87500000 0.87500000 0.03125000 49 0.87500000 0.12500000 0.12500000 0.03125000 50 0.87500000 0.12500000 0.37500000 0.03125000 51 0.87500000 0.12500000 0.62500000 0.03125000 52 0.87500000 0.12500000 0.87500000 0.03125000 53 0.87500000 0.37500000 0.12500000 0.03125000 54 0.87500000 0.37500000 0.37500000 0.03125000 55 0.87500000 0.37500000 0.62500000 0.03125000 56 0.87500000 0.37500000 0.87500000 0.03125000 57 0.87500000 0.62500000 0.12500000 0.03125000 58 0.87500000 0.62500000 0.37500000 0.03125000 59 0.87500000 0.62500000 0.62500000 0.03125000 60 0.87500000 0.62500000 0.87500000 0.03125000 61 0.87500000 0.87500000 0.12500000 0.03125000 62 0.87500000 0.87500000 0.37500000 0.03125000 63 0.87500000 0.87500000 0.62500000 0.03125000 64 0.87500000 0.87500000 0.87500000 0.03125000 ------------------------------------------------- --- Polarisation and k vector [cartesian coordinates]---- xepsilon(:)= 1.00000000 0.00000000 0.00000000 xkvec(:)= 1.00000000 0.00000000 0.00000000 xmesh= 1073 warning, r_paw( 0 ) set to 1.5 warning, r_paw( 0 ) set to 1.5 ========================================================== >> Fermi level from input (Ryd)= 0.98011040 Calculation dipole matrix element There are 2 projectors/channel for angular moment 1 and atom type 1 ---------------------------------------------------------------- dipole radial matrix element proj. ( 1)= 0.15780470 dipole radial matrix element proj. ( 2)= 0.20184977 ---------------------------------------------------------------- Starting k-point : 1 total cpu time spent up to now is 1.02 secs norm initial vector= 0.11397813790089337 Starting lanczos Estimated error at iter 50 is 1.0047563253847327 Estimated error at iter 100 is 0.0876252053288022 Estimated error at iter 150 is 0.0018985839407080144 CONVERGED at iter 200 with error= 8.681438160682627E-11 Starting k-point : 2 total cpu time spent up to now is 1.65 secs norm initial vector= 0.11397812092816421 Starting lanczos Estimated error at iter 50 is 1.0045925973610461 Estimated error at iter 100 is 0.1690202605875303 Estimated error at iter 150 is 0.026114421487189274 CONVERGED at iter 200 with error= 0.0008968732973759129 Starting k-point : 3 total cpu time spent up to now is 2.28 secs norm initial vector= 0.11397812092816423 Starting lanczos Estimated error at iter 50 is 1.004592597361046 Estimated error at iter 100 is 0.16902026058752986 Estimated error at iter 150 is 0.026113733449457378 CONVERGED at iter 200 with error= 0.0008926997308298555 Starting k-point : 4 total cpu time spent up to now is 2.91 secs norm initial vector= 0.11397813790089338 Starting lanczos Estimated error at iter 50 is 1.0047563253847327 Estimated error at iter 100 is 0.08762534619279208 Estimated error at iter 150 is 0.0018986212885674057 CONVERGED at iter 200 with error= 8.526697056596907E-11 Starting k-point : 5 total cpu time spent up to now is 3.54 secs norm initial vector= 0.11397812092816423 Starting lanczos Estimated error at iter 50 is 1.004592597361046 Estimated error at iter 100 is 0.16902026058753145 Estimated error at iter 150 is 0.026114718961165656 CONVERGED at iter 200 with error= 0.000898281513857618 Starting k-point : 6 total cpu time spent up to now is 4.17 secs norm initial vector= 0.1139781277510529 Starting lanczos Estimated error at iter 50 is 1.0043975999523993 Estimated error at iter 100 is 0.15143146816805897 Estimated error at iter 150 is 0.019791640409857498 CONVERGED at iter 200 with error= 0.0006334848271141701 Starting k-point : 7 total cpu time spent up to now is 4.80 secs norm initial vector= 0.1139781277510529 Starting lanczos Estimated error at iter 50 is 1.0043975999523993 Estimated error at iter 100 is 0.15143146816805841 Estimated error at iter 150 is 0.019826105851177174 CONVERGED at iter 200 with error= 0.0007289854326132492 Starting k-point : 8 total cpu time spent up to now is 5.43 secs norm initial vector= 0.11397812092816421 Starting lanczos Estimated error at iter 50 is 1.004592597361046 Estimated error at iter 100 is 0.1690202605875305 Estimated error at iter 150 is 0.026114692183548116 CONVERGED at iter 200 with error= 0.0008981155222859693 Starting k-point : 9 total cpu time spent up to now is 6.06 secs norm initial vector= 0.11397812092816423 Starting lanczos Estimated error at iter 50 is 1.004592597361046 Estimated error at iter 100 is 0.16902026058753059 Estimated error at iter 150 is 0.02611359511098564 CONVERGED at iter 200 with error= 0.0008920410171467355 Starting k-point : 10 total cpu time spent up to now is 6.70 secs norm initial vector= 0.11397812775105291 Starting lanczos Estimated error at iter 50 is 1.0043975999523993 Estimated error at iter 100 is 0.15143146816806075 Estimated error at iter 150 is 0.019884813505006177 CONVERGED at iter 200 with error= 0.0009093965389138604 Starting k-point : 11 total cpu time spent up to now is 7.33 secs norm initial vector= 0.11397812775105291 Starting lanczos Estimated error at iter 50 is 1.0043975999523993 Estimated error at iter 100 is 0.15143146816806083 Estimated error at iter 150 is 0.019837120492518498 CONVERGED at iter 200 with error= 0.0007606598233022206 Starting k-point : 12 total cpu time spent up to now is 7.96 secs norm initial vector= 0.11397812092816421 Starting lanczos Estimated error at iter 50 is 1.004592597361046 Estimated error at iter 100 is 0.16902026058753303 Estimated error at iter 150 is 0.02611352366436636 CONVERGED at iter 200 with error= 0.0008917912152108195 Starting k-point : 13 total cpu time spent up to now is 8.59 secs norm initial vector= 0.11397813790089337 Starting lanczos Estimated error at iter 50 is 1.0047563253847327 Estimated error at iter 100 is 0.08762525038896747 Estimated error at iter 150 is 0.0018985958874366555 CONVERGED at iter 200 with error= 8.705260516259335E-11 Starting k-point : 14 total cpu time spent up to now is 9.22 secs norm initial vector= 0.11397812092816421 Starting lanczos Estimated error at iter 50 is 1.0045925973610463 Estimated error at iter 100 is 0.16902026058753084 Estimated error at iter 150 is 0.026118468229153886 CONVERGED at iter 200 with error= 0.0009202148251674856 Starting k-point : 15 total cpu time spent up to now is 9.84 secs norm initial vector= 0.11397812092816421 Starting lanczos Estimated error at iter 50 is 1.0045925973610461 Estimated error at iter 100 is 0.1690202605875318 Estimated error at iter 150 is 0.026113596767368043 CONVERGED at iter 200 with error= 0.0008920599421695648 Starting k-point : 16 total cpu time spent up to now is 10.48 secs norm initial vector= 0.11397813790089337 Starting lanczos Estimated error at iter 50 is 1.0047563253847327 Estimated error at iter 100 is 0.08762543263891569 Estimated error at iter 150 is 0.0018986442045516828 CONVERGED at iter 200 with error= 8.718212478160235E-11 Starting k-point : 17 total cpu time spent up to now is 11.11 secs norm initial vector= 0.11397742364063568 Starting lanczos Estimated error at iter 50 is 1.0045764126967085 Estimated error at iter 100 is 0.2436340861036051 Estimated error at iter 150 is 0.046578087486004255 CONVERGED at iter 200 with error= 0.000026190024770137396 Starting k-point : 18 total cpu time spent up to now is 11.74 secs norm initial vector= 0.11397746832413264 Starting lanczos Estimated error at iter 50 is 1.0045632931647224 Estimated error at iter 100 is 0.15714782051912232 Estimated error at iter 150 is 0.034543692471497155 Estimated error at iter 200 is 0.0060733984416545435 CONVERGED at iter 250 with error= 0.00034047037105556404 Starting k-point : 19 total cpu time spent up to now is 12.53 secs norm initial vector= 0.11397746832413262 Starting lanczos Estimated error at iter 50 is 1.0045632931647228 Estimated error at iter 100 is 0.15714782051912232 Estimated error at iter 150 is 0.0345574629493379 Estimated error at iter 200 is 0.006115610581561301 CONVERGED at iter 250 with error= 0.00034943934980976324 Starting k-point : 20 total cpu time spent up to now is 13.31 secs norm initial vector= 0.11397742364063568 Starting lanczos Estimated error at iter 50 is 1.0045764126967085 Estimated error at iter 100 is 0.24363408610358595 Estimated error at iter 150 is 0.046577562402179674 CONVERGED at iter 200 with error= 0.00004483309600224598 Starting k-point : 21 total cpu time spent up to now is 13.94 secs norm initial vector= 0.11397746832413262 Starting lanczos Estimated error at iter 50 is 1.0045632931647226 Estimated error at iter 100 is 0.15714782051912252 Estimated error at iter 150 is 0.0345600317674485 Estimated error at iter 200 is 0.006115698472903882 CONVERGED at iter 250 with error= 0.00027866552703923386 Starting k-point : 22 total cpu time spent up to now is 14.73 secs norm initial vector= 0.11397748238371154 Starting lanczos Estimated error at iter 50 is 1.0047045649363238 Estimated error at iter 100 is 0.18598781920882002 Estimated error at iter 150 is 0.0012427744577410348 CONVERGED at iter 200 with error= 9.605570266786939E-12 Starting k-point : 23 total cpu time spent up to now is 15.36 secs norm initial vector= 0.11397748238371154 Starting lanczos Estimated error at iter 50 is 1.0047045649363233 Estimated error at iter 100 is 0.185987819221608 Estimated error at iter 150 is 0.001242774784025894 CONVERGED at iter 200 with error= 1.7496145439468977E-11 Starting k-point : 24 total cpu time spent up to now is 16.05 secs norm initial vector= 0.11397746832413262 Starting lanczos Estimated error at iter 50 is 1.0045632931647226 Estimated error at iter 100 is 0.1571478205191216 Estimated error at iter 150 is 0.03455679270973625 Estimated error at iter 200 is 0.006113826608387135 CONVERGED at iter 250 with error= 0.00034673765034031324 Starting k-point : 25 total cpu time spent up to now is 17.02 secs norm initial vector= 0.11397746832413262 Starting lanczos Estimated error at iter 50 is 1.0045632931647226 Estimated error at iter 100 is 0.15714782051912068 Estimated error at iter 150 is 0.03456020151480405 Estimated error at iter 200 is 0.006120982277304747 CONVERGED at iter 250 with error= 0.00032209786448636956 Starting k-point : 26 total cpu time spent up to now is 17.81 secs norm initial vector= 0.11397748238371154 Starting lanczos Estimated error at iter 50 is 1.0047045649363233 Estimated error at iter 100 is 0.1859878192157111 Estimated error at iter 150 is 0.0012427746352700881 CONVERGED at iter 200 with error= 7.767200862933315E-12 Starting k-point : 27 total cpu time spent up to now is 18.44 secs norm initial vector= 0.11397748238371154 Starting lanczos Estimated error at iter 50 is 1.0047045649363233 Estimated error at iter 100 is 0.1859878192509147 Estimated error at iter 150 is 0.0012427755191488626 CONVERGED at iter 200 with error= 1.9050064533291538E-11 Starting k-point : 28 total cpu time spent up to now is 19.07 secs norm initial vector= 0.11397746832413262 Starting lanczos Estimated error at iter 50 is 1.0045632931647228 Estimated error at iter 100 is 0.15714782051912046 Estimated error at iter 150 is 0.03455992200998787 Estimated error at iter 200 is 0.006113564159549091 CONVERGED at iter 250 with error= 0.0002487694537325921 Starting k-point : 29 total cpu time spent up to now is 19.85 secs norm initial vector= 0.11397742364063569 Starting lanczos Estimated error at iter 50 is 1.0045764126967083 Estimated error at iter 100 is 0.24363408610359766 Estimated error at iter 150 is 0.046577496750403236 CONVERGED at iter 200 with error= 0.00004389978400439625 Starting k-point : 30 total cpu time spent up to now is 20.48 secs norm initial vector= 0.11397746832413264 Starting lanczos Estimated error at iter 50 is 1.0045632931647228 Estimated error at iter 100 is 0.157147820519123 Estimated error at iter 150 is 0.03455665279907565 Estimated error at iter 200 is 0.0061124049379396375 CONVERGED at iter 250 with error= 0.0003366048484419331 Starting k-point : 31 total cpu time spent up to now is 21.27 secs norm initial vector= 0.11397746832413262 Starting lanczos Estimated error at iter 50 is 1.0045632931647228 Estimated error at iter 100 is 0.1571478205191235 Estimated error at iter 150 is 0.034511114909189095 Estimated error at iter 200 is 0.00597276549383835 CONVERGED at iter 250 with error= 0.0003293876400300949 Starting k-point : 32 total cpu time spent up to now is 22.06 secs norm initial vector= 0.11397742364063569 Starting lanczos Estimated error at iter 50 is 1.0045764126967083 Estimated error at iter 100 is 0.24363408610359286 Estimated error at iter 150 is 0.04657756596742716 CONVERGED at iter 200 with error= 0.00004465447172082781 Starting k-point : 33 total cpu time spent up to now is 22.69 secs norm initial vector= 0.11397742364063569 Starting lanczos Estimated error at iter 50 is 1.0045764126967085 Estimated error at iter 100 is 0.2436340861036022 Estimated error at iter 150 is 0.04657749244116586 CONVERGED at iter 200 with error= 0.00004375122520043159 Starting k-point : 34 total cpu time spent up to now is 23.32 secs norm initial vector= 0.11397746832413264 Starting lanczos Estimated error at iter 50 is 1.0045632931647226 Estimated error at iter 100 is 0.15714782051912476 Estimated error at iter 150 is 0.034558763811127234 Estimated error at iter 200 is 0.006113934708682023 CONVERGED at iter 250 with error= 0.0002939985765066992 Starting k-point : 35 total cpu time spent up to now is 24.11 secs norm initial vector= 0.11397746832413262 Starting lanczos Estimated error at iter 50 is 1.0045632931647226 Estimated error at iter 100 is 0.1571478205191215 Estimated error at iter 150 is 0.034556569474831954 Estimated error at iter 200 is 0.00611188274159186 CONVERGED at iter 250 with error= 0.0003358731211068519 Starting k-point : 36 total cpu time spent up to now is 24.89 secs norm initial vector= 0.1139774236406357 Starting lanczos Estimated error at iter 50 is 1.0045764126967083 Estimated error at iter 100 is 0.24363408610360168 Estimated error at iter 150 is 0.046577329957477966 CONVERGED at iter 200 with error= 0.00004200349240719749 Starting k-point : 37 total cpu time spent up to now is 25.52 secs norm initial vector= 0.11397746832413264 Starting lanczos Estimated error at iter 50 is 1.0045632931647226 Estimated error at iter 100 is 0.15714782051912007 Estimated error at iter 150 is 0.03455797518750192 Estimated error at iter 200 is 0.0061179674257470455 CONVERGED at iter 250 with error= 0.00035388470601672864 Starting k-point : 38 total cpu time spent up to now is 26.31 secs norm initial vector= 0.11397748238371154 Starting lanczos Estimated error at iter 50 is 1.0047045649363233 Estimated error at iter 100 is 0.18598781922590385 Estimated error at iter 150 is 0.0012427748959433417 CONVERGED at iter 200 with error= 2.5029194743257914E-11 Starting k-point : 39 total cpu time spent up to now is 26.94 secs norm initial vector= 0.11397748238371154 Starting lanczos Estimated error at iter 50 is 1.0047045649363233 Estimated error at iter 100 is 0.18598781920597185 Estimated error at iter 150 is 0.0012427743849415074 CONVERGED at iter 200 with error= 2.379391454582035E-11 Starting k-point : 40 total cpu time spent up to now is 27.57 secs norm initial vector= 0.11397746832413262 Starting lanczos Estimated error at iter 50 is 1.0045632931647228 Estimated error at iter 100 is 0.157147820519121 Estimated error at iter 150 is 0.034543117495384364 Estimated error at iter 200 is 0.006072482409947559 CONVERGED at iter 250 with error= 0.00035991695963594775 Starting k-point : 41 total cpu time spent up to now is 28.36 secs norm initial vector= 0.11397746832413261 Starting lanczos Estimated error at iter 50 is 1.0045632931647226 Estimated error at iter 100 is 0.15714782051912862 Estimated error at iter 150 is 0.03455844676490013 Estimated error at iter 200 is 0.006120923385293819 CONVERGED at iter 250 with error= 0.0003673816168423297 Starting k-point : 42 total cpu time spent up to now is 29.15 secs norm initial vector= 0.11397748238371154 Starting lanczos Estimated error at iter 50 is 1.0047045649363235 Estimated error at iter 100 is 0.1859878192267515 Estimated error at iter 150 is 0.0012427749088174496 CONVERGED at iter 200 with error= 2.232910210316703E-11 Starting k-point : 43 total cpu time spent up to now is 29.78 secs norm initial vector= 0.11397748238371154 Starting lanczos Estimated error at iter 50 is 1.0047045649363233 Estimated error at iter 100 is 0.18598781921512292 Estimated error at iter 150 is 0.001242774618632311 CONVERGED at iter 200 with error= 2.495408387599765E-11 Starting k-point : 44 total cpu time spent up to now is 30.41 secs norm initial vector= 0.11397746832413261 Starting lanczos Estimated error at iter 50 is 1.0045632931647226 Estimated error at iter 100 is 0.15714782051912007 Estimated error at iter 150 is 0.034559758949060375 Estimated error at iter 200 is 0.006123610069293763 CONVERGED at iter 250 with error= 0.00036071565515740007 Starting k-point : 45 total cpu time spent up to now is 31.20 secs norm initial vector= 0.11397742364063569 Starting lanczos Estimated error at iter 50 is 1.0045764126967083 Estimated error at iter 100 is 0.2436340861035932 Estimated error at iter 150 is 0.04657758741455195 CONVERGED at iter 200 with error= 0.00004480211308272634 Starting k-point : 46 total cpu time spent up to now is 31.83 secs norm initial vector= 0.11397746832413261 Starting lanczos Estimated error at iter 50 is 1.0045632931647224 Estimated error at iter 100 is 0.15714782051912285 Estimated error at iter 150 is 0.034556716970719305 Estimated error at iter 200 is 0.006115088270641937 CONVERGED at iter 250 with error= 0.00036567650309990326 Starting k-point : 47 total cpu time spent up to now is 32.61 secs norm initial vector= 0.11397746832413261 Starting lanczos Estimated error at iter 50 is 1.0045632931647226 Estimated error at iter 100 is 0.15714782051912163 Estimated error at iter 150 is 0.034558703705223404 Estimated error at iter 200 is 0.006120765951328185 CONVERGED at iter 250 with error= 0.0003645612476866789 Starting k-point : 48 total cpu time spent up to now is 33.40 secs norm initial vector= 0.11397742364063569 Starting lanczos Estimated error at iter 50 is 1.0045764126967083 Estimated error at iter 100 is 0.2436340861036049 Estimated error at iter 150 is 0.046577592908211556 CONVERGED at iter 200 with error= 0.00004459856364486418 Starting k-point : 49 total cpu time spent up to now is 34.03 secs norm initial vector= 0.11397813790089337 Starting lanczos Estimated error at iter 50 is 1.0047563253847327 Estimated error at iter 100 is 0.08762544023811844 Estimated error at iter 150 is 0.0018986462171927134 CONVERGED at iter 200 with error= 8.934333134007585E-11 Starting k-point : 50 total cpu time spent up to now is 34.66 secs norm initial vector= 0.11397812092816421 Starting lanczos Estimated error at iter 50 is 1.0045925973610463 Estimated error at iter 100 is 0.16902026058753072 Estimated error at iter 150 is 0.026113864923083697 CONVERGED at iter 200 with error= 0.0008933717362846867 Starting k-point : 51 total cpu time spent up to now is 35.29 secs norm initial vector= 0.11397812092816421 Starting lanczos Estimated error at iter 50 is 1.0045925973610463 Estimated error at iter 100 is 0.16902026058753322 Estimated error at iter 150 is 0.02611366267000086 CONVERGED at iter 200 with error= 0.0008921062100765937 Starting k-point : 52 total cpu time spent up to now is 35.92 secs norm initial vector= 0.11397813790089337 Starting lanczos Estimated error at iter 50 is 1.0047563253847327 Estimated error at iter 100 is 0.0876251944060318 Estimated error at iter 150 is 0.0018985810477790321 CONVERGED at iter 200 with error= 8.45042539725654E-11 Starting k-point : 53 total cpu time spent up to now is 36.55 secs norm initial vector= 0.11397812092816421 Starting lanczos Estimated error at iter 50 is 1.0045925973610461 Estimated error at iter 100 is 0.16902026058753428 Estimated error at iter 150 is 0.026114788760390206 CONVERGED at iter 200 with error= 0.0008989999730667428 Starting k-point : 54 total cpu time spent up to now is 37.17 secs norm initial vector= 0.11397812775105291 Starting lanczos Estimated error at iter 50 is 1.0043975999523993 Estimated error at iter 100 is 0.15143146816806122 Estimated error at iter 150 is 0.019845583682499862 CONVERGED at iter 200 with error= 0.0007854057342254292 Starting k-point : 55 total cpu time spent up to now is 37.81 secs norm initial vector= 0.11397812775105291 Starting lanczos Estimated error at iter 50 is 1.0043975999523993 Estimated error at iter 100 is 0.1514314681680545 Estimated error at iter 150 is 0.01976538282500866 CONVERGED at iter 200 with error= 0.000561432260204328 Starting k-point : 56 total cpu time spent up to now is 38.44 secs norm initial vector= 0.11397812092816423 Starting lanczos Estimated error at iter 50 is 1.0045925973610461 Estimated error at iter 100 is 0.1690202605875342 Estimated error at iter 150 is 0.02611380950220127 CONVERGED at iter 200 with error= 0.0008935219304047692 Starting k-point : 57 total cpu time spent up to now is 39.06 secs norm initial vector= 0.11397812092816423 Starting lanczos Estimated error at iter 50 is 1.0045925973610463 Estimated error at iter 100 is 0.16902026058753145 Estimated error at iter 150 is 0.02611967693384885 CONVERGED at iter 200 with error= 0.0009273790901515179 Starting k-point : 58 total cpu time spent up to now is 39.69 secs norm initial vector= 0.11397812775105291 Starting lanczos Estimated error at iter 50 is 1.004397599952399 Estimated error at iter 100 is 0.151431468168065 Estimated error at iter 150 is 0.019804966264241285 CONVERGED at iter 200 with error= 0.0006695583114158974 Starting k-point : 59 total cpu time spent up to now is 40.32 secs norm initial vector= 0.11397812775105291 Starting lanczos Estimated error at iter 50 is 1.0043975999523995 Estimated error at iter 100 is 0.15143146816805925 Estimated error at iter 150 is 0.019890850311162493 CONVERGED at iter 200 with error= 0.0009301188440247584 Starting k-point : 60 total cpu time spent up to now is 40.95 secs norm initial vector= 0.11397812092816421 Starting lanczos Estimated error at iter 50 is 1.004592597361046 Estimated error at iter 100 is 0.16902026058752678 Estimated error at iter 150 is 0.026114298712599293 CONVERGED at iter 200 with error= 0.0008957873120031253 Starting k-point : 61 total cpu time spent up to now is 41.58 secs norm initial vector= 0.11397813790089338 Starting lanczos Estimated error at iter 50 is 1.0047563253847327 Estimated error at iter 100 is 0.08762525789771966 Estimated error at iter 150 is 0.0018985978793764095 CONVERGED at iter 200 with error= 8.588672245248355E-11 Starting k-point : 62 total cpu time spent up to now is 42.21 secs norm initial vector= 0.11397812092816421 Starting lanczos Estimated error at iter 50 is 1.004592597361046 Estimated error at iter 100 is 0.169020260587532 Estimated error at iter 150 is 0.0261178135812464 CONVERGED at iter 200 with error= 0.0009164670829641452 Starting k-point : 63 total cpu time spent up to now is 42.84 secs norm initial vector= 0.11397812092816421 Starting lanczos Estimated error at iter 50 is 1.0045925973610463 Estimated error at iter 100 is 0.16902026058753403 Estimated error at iter 150 is 0.026115513182869025 CONVERGED at iter 200 with error= 0.0009036096924098742 Starting k-point : 64 total cpu time spent up to now is 43.47 secs norm initial vector= 0.11397813790089337 Starting lanczos Estimated error at iter 50 is 1.0047563253847327 Estimated error at iter 100 is 0.08762510791222937 Estimated error at iter 150 is 0.001898558114331778 CONVERGED at iter 200 with error= 8.544210195382872E-11 CALCULATION XANES SPECTRA --------------------- Final state angular momentum: 1 Broadening parameter (in eV): 0.800000000000 Nb of energy points: 300 Maximum energy (in eV): 30.0000000000 Minimum energy (in eV): -10.0000000000 Binding energy of the 1s level (in eV): -284.200012207 xemin(ryd)= 0.24512389205384755 xemax(ryd)= 3.1850699238384577 gamma in rydberg= 0.058798920635692205 End program xanes xanes : 44.30s CPU time, 46.86s wall time XSpectra/examples/reference/diamond.xspectra_replot.dat0000644000700200004540000007072212053145631022714 0ustar marsamoscm# final state angular momentum: 1 # broadening parameter (in eV): 0.800000000000 # absorbing atom type: 1 # Energy (eV) sigma -10.00000000 0.00059360 -9.95995996 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28.79879880 0.01452926 28.83883884 0.01430075 28.87887888 0.01408345 28.91891892 0.01387842 28.95895896 0.01368622 28.99899900 0.01350697 29.03903904 0.01334043 29.07907908 0.01318605 29.11911912 0.01304309 29.15915916 0.01291064 29.19919920 0.01278775 29.23923924 0.01267345 29.27927928 0.01256681 29.31931932 0.01246701 29.35935936 0.01237329 29.39939940 0.01228503 29.43943944 0.01220168 29.47947948 0.01212277 29.51951952 0.01204790 29.55955956 0.01197668 29.59959960 0.01190879 29.63963964 0.01184391 29.67967968 0.01178174 29.71971972 0.01172202 29.75975976 0.01166449 29.79979980 0.01160892 29.83983984 0.01155509 29.87987988 0.01150278 29.91991992 0.01145171 29.95995996 0.01140158 30.00000000 0.01135204 XSpectra/examples/reference/diamondh.scf.in0000644000700200004540000000120312053145631020243 0ustar marsamoscm &control calculation='scf', pseudo_dir = '/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/pseudo/', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', prefix='diamondh', / &system ibrav = 1, celldm(1) = 6.740256, nat=8, ntyp=2, nelec=32, nbnd=16, ecutwfc=40.0, / &electrons mixing_beta = 0.3, / ATOMIC_SPECIES Ch 12.0 Ch_PBE_TM_2pj.UPF C 12.0 C_PBE_TM_2pj.UPF ATOMIC_POSITIONS crystal Ch 0.0 0.0 0.0 C 0.0 0.5 0.5 C 0.5 0.0 0.5 C 0.5 0.5 0.0 C 0.75 0.75 0.25 C 0.75 0.25 0.75 C 0.25 0.75 0.75 C 0.25 0.25 0.25 K_POINTS automatic 4 4 4 0 0 0 XSpectra/examples/reference/diamondh.xspectra_fermi.out0000644000700200004540000000423612053145631022715 0ustar marsamoscm Program POST-PROC v.4.1CVS starts ... Today is 4Jun2009 at 18: 7:57 Parallel version (MPI) Number of processors in use: 1 Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 577 10443 30 577 10443 185 1863 Approx. ram memory needed per proc in MB = 0.065136 k-points : nkstot= 10 -------------- Crystal Structure ------------ celldm(1:6) 6.74025600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 direct lattice vectors 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 reciprocal lattice vectors 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 nks= 10 nkstot= 10 ----k-point list [units 2*pi/celldm(1)], weight--------- 1 0.00000000 0.00000000 0.00000000 0.03125000 2 0.00000000 0.00000000 0.25000000 0.18750000 3 0.00000000 0.00000000 -0.50000000 0.09375000 4 0.00000000 0.25000000 0.25000000 0.37500000 5 0.00000000 0.25000000 -0.50000000 0.37500000 6 0.00000000 -0.50000000 -0.50000000 0.09375000 7 0.25000000 0.25000000 0.25000000 0.25000000 8 0.25000000 0.25000000 -0.50000000 0.37500000 9 0.25000000 -0.50000000 -0.50000000 0.18750000 10 -0.50000000 -0.50000000 -0.50000000 0.03125000 ------------------------------------------------- --- Polarisation and k vector [cartesian coordinates]---- xepsilon(:)= 1.00000000 0.00000000 0.00000000 xkvec(:)= 1.00000000 0.00000000 0.00000000 xmesh= 1073 warning, r_paw( 0 ) set to 1.5 warning, r_paw( 0 ) set to 1.5 warning, r_paw( 1 ) set to 1.5 warning, r_paw( 1 ) set to 1.5 ========================================================== Insulating case: >> Fermi level (Ryd) = 0.94038416 ============================================================ XSpectra/examples/reference/diamondh.xspectra.sav0000644000700200004540000153754012053145631021527 0ustar marsamoscm# save_file_version= 1 # save_file_kind =xanes_dipole # date=20090604 # number of lanczos stored= 1 # # F 1 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XSpectra/examples/reference/diamond.scf.out0000644000700200004540000002655712053145631020317 0ustar marsamoscm Program PWSCF v.4.1CVS starts ... Today is 4Jun2009 at 18: 5:58 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 577 10443 30 577 10443 185 1863 bravais-lattice index = 1 lattice parameter (a_0) = 6.7403 a.u. unit-cell volume = 306.2169 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) celldm(1)= 6.740256 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for C read from file C_PBE_TM_2pj.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for C read from file C_PBE_TM_2pj.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Ch 4.00 12.00000 C ( 1.00) C 4.00 12.00000 C ( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ch tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.0000000 0.5000000 0.5000000 ) 3 C tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 C tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 C tau( 5) = ( 0.7500000 0.7500000 0.2500000 ) 6 C tau( 6) = ( 0.7500000 0.2500000 0.7500000 ) 7 C tau( 7) = ( 0.2500000 0.7500000 0.7500000 ) 8 C tau( 8) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 G cutoff = 184.1251 ( 10443 G-vectors) FFT grid: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 1357, 16) NL pseudopotentials 0.17 Mb ( 1357, 8) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.08 Mb ( 10443) G-vector shells 0.00 Mb ( 156) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 1357, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.00 Mb ( 8, 16) Arrays for rho mixing 3.30 Mb ( 27000, 8) Initial potential from superposition of free atoms starting charge 27.99999, renormalised to 32.00000 Starting wfc are 64 atomic wfcs total cpu time spent up to now is 3.71 secs per-process dynamical memory: 10.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 6.93 secs total energy = -91.08189834 Ry Harris-Foulkes estimate = -91.09629461 Ry estimated scf accuracy < 0.14657145 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8.50 secs total energy = -91.07549486 Ry Harris-Foulkes estimate = -91.08301199 Ry estimated scf accuracy < 0.06452919 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10.06 secs total energy = -91.07908380 Ry Harris-Foulkes estimate = -91.07910533 Ry estimated scf accuracy < 0.00075858 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 2.2 total cpu time spent up to now is 12.31 secs total energy = -91.07924036 Ry Harris-Foulkes estimate = -91.07927217 Ry estimated scf accuracy < 0.00010570 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 14.30 secs total energy = -91.07925299 Ry Harris-Foulkes estimate = -91.07925388 Ry estimated scf accuracy < 0.00000266 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.32E-09, avg # of iterations = 2.3 total cpu time spent up to now is 16.38 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev): -8.1126 0.6214 0.6214 0.6214 0.6216 0.6216 0.6216 7.0440 7.0440 7.0440 7.0440 7.0440 7.0440 13.3351 13.3351 13.3351 k = 0.0000 0.0000 0.2500 ( 1298 PWs) bands (ev): -7.5337 -3.0372 0.9664 0.9664 0.9666 0.9666 4.8028 6.0509 6.0509 6.0509 6.0509 7.6134 7.6134 11.6218 11.6218 12.0462 k = 0.0000 0.0000-0.5000 ( 1278 PWs) bands (ev): -5.8163 -5.8163 1.4197 1.4197 1.4199 1.4199 5.0468 5.0468 5.0468 5.0468 8.8776 8.8776 9.2428 9.2428 9.2428 9.2428 k = 0.0000 0.2500 0.2500 ( 1298 PWs) bands (ev): -6.9589 -2.5273 -2.5273 0.4167 1.6589 4.0524 4.3752 4.3752 6.3760 6.3760 7.4158 7.4158 7.9876 9.3990 10.1121 12.6021 k = 0.0000 0.2500-0.5000 ( 1304 PWs) bands (ev): -5.2585 -5.2585 -1.1224 -1.1224 2.9836 2.9836 4.5049 4.5049 6.8657 6.8657 7.8647 7.8647 7.8845 7.8845 10.4686 10.4686 k = 0.0000-0.5000-0.5000 ( 1308 PWs) bands (ev): -3.6252 -3.6252 -3.6252 -3.6252 4.6815 4.6815 4.6815 4.6815 5.7680 5.7680 5.7680 5.7680 10.3327 10.3327 10.3327 10.3327 k = 0.2500 0.2500 0.2500 ( 1304 PWs) bands (ev): -6.3892 -2.0670 -2.0670 -2.0670 2.5999 2.5999 2.5999 6.6296 6.6296 6.6296 6.7871 8.4733 8.4733 8.4733 11.6085 11.6085 k = 0.2500 0.2500-0.5000 ( 1324 PWs) bands (ev): -4.7108 -4.7108 -1.3014 -1.3014 1.0193 1.0193 4.2685 4.2685 7.0528 7.0528 8.6641 8.6641 9.8230 9.8230 10.1601 10.1601 k = 0.2500-0.5000-0.5000 ( 1312 PWs) bands (ev): -3.1435 -3.1435 -3.1435 -3.1435 1.8370 1.8370 1.8370 1.8370 8.7804 8.7804 8.7804 8.7804 10.4376 10.4376 10.4376 10.4376 k =-0.5000-0.5000-0.5000 ( 1328 PWs) bands (ev): -2.3147 -2.3147 -2.3147 -2.3147 0.0096 0.0096 0.0096 0.0096 10.5415 10.5415 10.5415 10.5415 10.5415 10.5415 10.5415 10.5415 ! total energy = -91.07925355 Ry Harris-Foulkes estimate = -91.07925352 Ry estimated scf accuracy < 0.00000013 Ry The total energy is the sum of the following terms: one-electron contribution = 31.91576014 Ry hartree contribution = 7.78222177 Ry xc contribution = -28.47991179 Ry ewald contribution = -102.29732367 Ry convergence has been achieved in 6 iterations Writing output data file diamond.save PWSCF : 16.46s CPU time, 16.96s wall time init_run : 3.58s CPU electrons : 12.66s CPU Called by init_run: wfcinit : 2.92s CPU potinit : 0.08s CPU Called by electrons: c_bands : 10.30s CPU ( 7 calls, 1.472 s avg) sum_band : 1.96s CPU ( 7 calls, 0.280 s avg) v_of_rho : 0.40s CPU ( 7 calls, 0.058 s avg) mix_rho : 0.03s CPU ( 7 calls, 0.004 s avg) Called by c_bands: init_us_2 : 0.08s CPU ( 150 calls, 0.001 s avg) cegterg : 9.99s CPU ( 70 calls, 0.143 s avg) Called by *egterg: h_psi : 9.58s CPU ( 195 calls, 0.049 s avg) g_psi : 0.08s CPU ( 115 calls, 0.001 s avg) cdiaghg : 0.20s CPU ( 175 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.20s CPU ( 195 calls, 0.001 s avg) General routines calbec : 0.20s CPU ( 195 calls, 0.001 s avg) cft3s : 9.60s CPU ( 7747 calls, 0.001 s avg) davcio : 0.40s CPU ( 220 calls, 0.002 s avg) Parallel routines XSpectra/examples/reference/diamond.xspectra.dat0000644000700200004540000002120612053145631021320 0ustar marsamoscm# final state angular momentum: 1 # broadening parameter (in eV): 0.800000000000 # absorbing atom type: 1 # Energy (eV) sigma -10.00000000 0.02722740 -9.86622074 0.02766810 -9.73244147 0.02789281 -9.59866221 0.02791267 -9.46488294 0.02789467 -9.33110368 0.02807282 -9.19732441 0.02865124 -9.06354515 0.02975984 -8.92976589 0.03144707 -8.79598662 0.03367427 -8.66220736 0.03630285 -8.52842809 0.03910315 -8.39464883 0.04182939 -8.26086957 0.04434603 -8.12709030 0.04668608 -7.99331104 0.04894840 -7.85953177 0.05112819 -7.72575251 0.05306174 -7.59197324 0.05453713 -7.45819398 0.05545778 -7.32441472 0.05593386 -7.19063545 0.05627658 -7.05685619 0.05691130 -6.92307692 0.05822925 -6.78929766 0.06043149 -6.65551839 0.06341663 -6.52173913 0.06674240 -6.38795987 0.06971970 -6.25418060 0.07168941 -6.12040134 0.07236100 -5.98662207 0.07194233 -5.85284281 0.07097812 -5.71906355 0.07009269 -5.58528428 0.06979172 -5.45150502 0.07033237 -5.31772575 0.07167504 -5.18394649 0.07355503 -5.05016722 0.07565868 -4.91638796 0.07780304 -4.78260870 0.07999629 -4.64882943 0.08233038 -4.51505017 0.08475858 -4.38127090 0.08690884 -4.24749164 0.08812310 -4.11371237 0.08777857 -3.97993311 0.08568702 -3.84615385 0.08222819 -3.71237458 0.07809229 -3.57859532 0.07390699 -3.44481605 0.07007993 -3.31103679 0.06685491 -3.17725753 0.06436514 -3.04347826 0.06259992 -2.90969900 0.06138766 -2.77591973 0.06047524 -2.64214047 0.05964431 -2.50836120 0.05876404 -2.37458194 0.05776668 -2.24080268 0.05658275 -2.10702341 0.05507055 -1.97324415 0.05301795 -1.83946488 0.05026998 -1.70568562 0.04688578 -1.57190635 0.04316220 -1.43812709 0.03949604 -1.30434783 0.03621273 -1.17056856 0.03347642 -1.03678930 0.03128410 -0.90301003 0.02949662 -0.76923077 0.02789026 -0.63545151 0.02624228 -0.50167224 0.02443236 -0.36789298 0.02248681 -0.23411371 0.02052660 -0.10033445 0.01867788 0.03344482 0.01701960 0.16722408 0.01557939 0.30100334 0.01435114 0.43478261 0.01331279 0.56856187 0.01243779 0.70234114 0.01170068 0.83612040 0.01107930 0.96989967 0.01055523 1.10367893 0.01011355 1.23745819 0.00974229 1.37123746 0.00943196 1.50501672 0.00917502 1.63879599 0.00896556 1.77257525 0.00879900 1.90635452 0.00867182 2.04013378 0.00858146 2.17391304 0.00852611 2.30769231 0.00850474 2.44147157 0.00851695 2.57525084 0.00856303 2.70903010 0.00864394 2.84280936 0.00876137 2.97658863 0.00891781 3.11036789 0.00911672 3.24414716 0.00936264 3.37792642 0.00966148 3.51170569 0.01002079 3.64548495 0.01045015 3.77926421 0.01096167 3.91304348 0.01157040 4.04682274 0.01229482 4.18060201 0.01315683 4.31438127 0.01418077 4.44816054 0.01539037 4.58193980 0.01680193 4.71571906 0.01841254 4.84949833 0.02018577 4.98327759 0.02204483 5.11705686 0.02388969 5.25083612 0.02564261 5.38461538 0.02729302 5.51839465 0.02889376 5.65217391 0.03050130 5.78595318 0.03212111 5.91973244 0.03372329 6.05351171 0.03530917 6.18729097 0.03693848 6.32107023 0.03868004 6.45484950 0.04055882 6.58862876 0.04256556 6.72240803 0.04469446 6.85618729 0.04695137 6.98996656 0.04935363 7.12374582 0.05195257 7.25752508 0.05482867 7.39130435 0.05801322 7.52508361 0.06139800 7.65886288 0.06473629 7.79264214 0.06773683 7.92642140 0.07014566 8.06020067 0.07177826 8.19397993 0.07257858 8.32775920 0.07269161 8.46153846 0.07243405 8.59531773 0.07217521 8.72909699 0.07225209 8.86287625 0.07294777 8.99665552 0.07445020 9.13043478 0.07673838 9.26421405 0.07946431 9.39799331 0.08196441 9.53177258 0.08346444 9.66555184 0.08338354 9.79933110 0.08156281 9.93311037 0.07831662 10.06688963 0.07429160 10.20066890 0.07020088 10.33444816 0.06659145 10.46822742 0.06376067 10.60200669 0.06178508 10.73578595 0.06056380 10.86956522 0.05986663 11.00334448 0.05944792 11.13712375 0.05920903 11.27090301 0.05927174 11.40468227 0.05987933 11.53846154 0.06122384 11.67224080 0.06334680 11.80602007 0.06616701 11.93979933 0.06959029 12.07357860 0.07357889 12.20735786 0.07807669 12.34113712 0.08285473 12.47491639 0.08746714 12.60869565 0.09140038 12.74247492 0.09427164 12.87625418 0.09588275 13.01003344 0.09615553 13.14381271 0.09509846 13.27759197 0.09280175 13.41137124 0.08942672 13.54515050 0.08526479 13.67892977 0.08080814 13.81270903 0.07666158 13.94648829 0.07333436 14.08026756 0.07110626 14.21404682 0.07004948 14.34782609 0.07013143 14.48160535 0.07126655 14.61538462 0.07324899 14.74916388 0.07564175 14.88294314 0.07778382 15.01672241 0.07900558 15.15050167 0.07893688 15.28428094 0.07764520 15.41806020 0.07548344 15.55183946 0.07279944 15.68561873 0.06973363 15.81939799 0.06621768 15.95317726 0.06213393 16.08695652 0.05749313 16.22073579 0.05250701 16.35451505 0.04752439 16.48829431 0.04289153 16.62207358 0.03884396 16.75585284 0.03548458 16.88963211 0.03281979 17.02341137 0.03080487 17.15719064 0.02937304 17.29096990 0.02844407 17.42474916 0.02791705 17.55852843 0.02765831 17.69230769 0.02750541 17.82608696 0.02730939 17.95986622 0.02700411 18.09364548 0.02664314 18.22742475 0.02636386 18.36120401 0.02631746 18.49498328 0.02662450 18.62876254 0.02736831 18.76254181 0.02860371 18.89632107 0.03035938 19.03010033 0.03262309 19.16387960 0.03530918 19.29765886 0.03822587 19.43143813 0.04108843 19.56521739 0.04362672 19.69899666 0.04574683 19.83277592 0.04758846 19.96655518 0.04938479 20.10033445 0.05124457 20.23411371 0.05304586 20.36789298 0.05451998 20.50167224 0.05545568 20.63545151 0.05585008 20.76923077 0.05588985 20.90301003 0.05581495 21.03678930 0.05578116 21.17056856 0.05580430 21.30434783 0.05581365 21.43812709 0.05575959 21.57190635 0.05568279 21.70568562 0.05569754 21.83946488 0.05591358 21.97324415 0.05637419 22.10702341 0.05706096 22.24080268 0.05791534 22.37458194 0.05882034 22.50836120 0.05960660 22.64214047 0.06015991 22.77591973 0.06054491 22.90969900 0.06098278 23.04347826 0.06166292 23.17725753 0.06253731 23.31103679 0.06326962 23.44481605 0.06340159 23.57859532 0.06262460 23.71237458 0.06093355 23.84615385 0.05855349 23.97993311 0.05574881 24.11371237 0.05270170 24.24749164 0.04954060 24.38127090 0.04643152 24.51505017 0.04359252 24.64882943 0.04120553 24.78260870 0.03931521 24.91638796 0.03779598 25.05016722 0.03641159 25.18394649 0.03495010 25.31772575 0.03335551 25.45150502 0.03175117 25.58528428 0.03034524 25.71906355 0.02931346 25.85284281 0.02873247 25.98662207 0.02855994 26.12040134 0.02863417 26.25418060 0.02869398 26.38795987 0.02844850 26.52173913 0.02769913 26.65551839 0.02643538 26.78929766 0.02481705 26.92307692 0.02306824 27.05685619 0.02138539 27.19063545 0.01990657 27.32441472 0.01871649 27.45819398 0.01785704 27.59197324 0.01733511 27.72575251 0.01712493 27.85953177 0.01716173 27.99331104 0.01733018 28.12709030 0.01746577 28.26086957 0.01739544 28.39464883 0.01701618 28.52842809 0.01635294 28.66220736 0.01553469 28.79598662 0.01471218 28.92976589 0.01399032 29.06354515 0.01340857 29.19732441 0.01295612 29.33110368 0.01260045 29.46488294 0.01231149 29.59866221 0.01206962 29.73244147 0.01186163 29.86622074 0.01167745 30.00000000 0.01150789 XSpectra/examples/reference/Si.wfc0000644000700200004540000027152012053145631016445 0ustar marsamoscm# number of core states 3 = 1 0; 2 0; 2 1; 6.51344e-05 6.61574346246E-03 6.59537e-05 6.69888221145E-03 6.67833e-05 6.78306476846E-03 6.76233e-05 6.86830421368E-03 6.84739e-05 6.95461379059E-03 6.93352e-05 7.04200690795E-03 7.02074e-05 7.13049714191E-03 7.10905e-05 7.22009823801E-03 7.19847e-05 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0.00000000000E+00 49.3256 0.00000000000E+00 49.946 0.00000000000E+00 50.5743 0.00000000000E+00 51.2104 0.00000000000E+00 51.8545 0.00000000000E+00 52.5068 0.00000000000E+00 53.1673 0.00000000000E+00 53.836 0.00000000000E+00 54.5132 0.00000000000E+00 55.1989 0.00000000000E+00 55.8932 0.00000000000E+00 56.5962 0.00000000000E+00 57.3081 0.00000000000E+00 58.029 0.00000000000E+00 58.7589 0.00000000000E+00 59.498 0.00000000000E+00 60.2464 0.00000000000E+00 61.0042 0.00000000000E+00 61.7715 0.00000000000E+00 62.5485 0.00000000000E+00 63.3353 0.00000000000E+00 64.1319 0.00000000000E+00 64.9386 0.00000000000E+00 65.7555 0.00000000000E+00 66.5826 0.00000000000E+00 67.4201 0.00000000000E+00 68.2681 0.00000000000E+00 69.1268 0.00000000000E+00 69.9963 0.00000000000E+00 70.8768 0.00000000000E+00 71.7683 0.00000000000E+00 72.671 0.00000000000E+00 73.5851 0.00000000000E+00 74.5107 0.00000000000E+00 75.4479 0.00000000000E+00 76.3969 0.00000000000E+00 77.3579 0.00000000000E+00 78.3309 0.00000000000E+00 79.3162 0.00000000000E+00 80.3139 0.00000000000E+00 81.3241 0.00000000000E+00 82.3471 0.00000000000E+00 83.3829 0.00000000000E+00 84.4317 0.00000000000E+00 85.4937 0.00000000000E+00 86.5691 0.00000000000E+00 87.658 0.00000000000E+00 88.7606 0.00000000000E+00 89.8771 0.00000000000E+00 91.0076 0.00000000000E+00 92.1523 0.00000000000E+00 93.3114 0.00000000000E+00 94.4851 0.00000000000E+00 95.6736 0.00000000000E+00 96.8771 0.00000000000E+00 98.0956 0.00000000000E+00 99.3295 0.00000000000E+00 100.579 0.00000000000E+00 XSpectra/examples/reference/SiO2.xspectra_dip_restart_1.out0000644000700200004540000001255712053145631023351 0ustar marsamoscm Program POST-PROC v.4.1CVS starts ... Today is 4Jun2009 at 17:54:53 Parallel version (MPI) Number of processors in use: 1 WARNING: atomic wfc # 2 for atom type 1 has zero norm WARNING: atomic wfc # 2 for atom type 2 has zero norm file O_PBE_USPP.UPF: wavefunction(s) 2S renormalized Planes per process (thick) : nr3 = 40 npp = 40 ncplane = 1600 Planes per process (smooth): nr3s= 30 npps= 30 ncplanes= 729 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 40 889 23595 30 475 9203 169 2057 k-points : nkstot= 27 -------------- Crystal Structure ------------ celldm(1:6) 9.28630319 0.00000000 1.10010000 0.00000000 0.00000000 0.00000000 direct lattice vectors 1.00000000 -0.50000000 0.00000000 0.00000000 0.86602540 0.00000000 0.00000000 0.00000000 1.10010000 reciprocal lattice vectors 1.00000000 0.00000000 0.00000000 0.57735027 1.15470054 -0.00000000 -0.00000000 0.00000000 0.90900827 nks= 27 nkstot= 27 ----k-point list [units 2*pi/celldm(1)], weight--------- 1 0.00000000 0.00000000 0.00000000 0.07407407 2 0.00000000 0.00000000 0.30300276 0.07407407 3 0.00000000 0.00000000 0.60600551 0.07407407 4 0.00000000 0.38490018 0.00000000 0.07407407 5 0.00000000 0.38490018 0.30300276 0.07407407 6 0.00000000 0.38490018 0.60600551 0.07407407 7 0.00000000 0.76980036 0.00000000 0.07407407 8 0.00000000 0.76980036 0.30300276 0.07407407 9 0.00000000 0.76980036 0.60600551 0.07407407 10 0.33333333 0.19245009 0.00000000 0.07407407 11 0.33333333 0.19245009 0.30300276 0.07407407 12 0.33333333 0.19245009 0.60600551 0.07407407 13 0.33333333 0.57735027 0.00000000 0.07407407 14 0.33333333 0.57735027 0.30300276 0.07407407 15 0.33333333 0.57735027 0.60600551 0.07407407 16 0.33333333 0.96225045 0.00000000 0.07407407 17 0.33333333 0.96225045 0.30300276 0.07407407 18 0.33333333 0.96225045 0.60600551 0.07407407 19 0.66666667 0.38490018 0.00000000 0.07407407 20 0.66666667 0.38490018 0.30300276 0.07407407 21 0.66666667 0.38490018 0.60600551 0.07407407 22 0.66666667 0.76980036 0.00000000 0.07407407 23 0.66666667 0.76980036 0.30300276 0.07407407 24 0.66666667 0.76980036 0.60600551 0.07407407 25 0.66666667 1.15470054 0.00000000 0.07407407 26 0.66666667 1.15470054 0.30300276 0.07407407 27 0.66666667 1.15470054 0.60600551 0.07407407 ------------------------------------------------- --- Polarisation and k vector [cartesian coordinates]---- xepsilon(:)= 0.00000000 0.00000000 1.00000000 xkvec(:)= 1.00000000 0.00000000 0.00000000 xmesh= 1141 warning, r_paw( 0 ) set to 2.4 warning, r_paw( 0 ) set to 2.4 warning, r_paw( 2 ) set to 2. ========================================================== >> Fermi level from input (Ryd)= 0.60294618 init_gipaw_1: projectors nearly linearly dependent: ntyp = 1, l/n1/n2 = 1 2 1 0.99554741 Calculation dipole matrix element There are 2 projectors/channel for angular moment 1 and atom type 1 ---------------------------------------------------------------- dipole radial matrix element proj. ( 1)= 0.02669573 dipole radial matrix element proj. ( 2)= 0.02489393 ---------------------------------------------------------------- Starting k-point : 1 total cpu time spent up to now is 3.92 secs Hilbert space is saturated xniter is set equal to 1155 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014417307871197677 Starting lanczos Estimated error at iter 50 is 1.0027772820829721 Estimated error at iter 100 is 0.07849776584028383 Estimated error at iter 150 is 0.021166119943638255 Estimated error at iter 200 is 0.0056148692515060675 Estimated error at iter 250 is 0.0012089833233284969 CONVERGED at iter 300 with error= 0.0005370976235904065 Starting k-point : 2 total cpu time spent up to now is 5.89 secs norm initial vector= 0.014419098024709856 Starting lanczos Estimated error at iter 50 is 1.0028353542444892 Estimated error at iter 100 is 0.0904497655884302 Estimated error at iter 150 is 0.024217815529570454 Estimated error at iter 200 is 0.012232655911668961 Estimated error at iter 250 is 0.0030052691802152824 Estimated error at iter 300 is 0.0010650803130380269 CONVERGED at iter 350 with error= 0.00024156524021017343 Starting k-point : 3 total cpu time spent up to now is 8.20 secs norm initial vector= 0.014419098024709849 Starting lanczos Estimated error at iter 50 is 1.0028353542444897 Estimated error at iter 100 is 0.09044976558842245 Estimated error at iter 150 is 0.02421452893460694 Estimated error at iter 200 is 0.012219812963523008 Estimated error at iter 250 is 0.0030235546793021756 Estimated error at iter 300 is 0.0011261981618428819 CONVERGED at iter 350 with error= 0.00023029337860676764 calculation not finished XSpectra/examples/reference/SiO2.xspectra_dip_c.sav0000644000700200004540000120747012053145631021652 0ustar marsamoscm# save_file_version= 1 # save_file_kind =xanes_dipole # date=20090604 # number of lanczos stored= 1 # # F 1 1 27 2000 350 1839. 1. 0. 0. 0. 0. 1. 0.014417307871197677 0.014419098024709856 0.014419098024709849 0.014419678450190938 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5.335169325043903 XSpectra/examples/reference/SiO2.xspectra_dip_c.out0000644000700200004540000004525612053145631021671 0ustar marsamoscm Program POST-PROC v.4.1CVS starts ... Today is 4Jun2009 at 17:52:20 Parallel version (MPI) Number of processors in use: 1 WARNING: atomic wfc # 2 for atom type 1 has zero norm WARNING: atomic wfc # 2 for atom type 2 has zero norm file O_PBE_USPP.UPF: wavefunction(s) 2S renormalized Planes per process (thick) : nr3 = 40 npp = 40 ncplane = 1600 Planes per process (smooth): nr3s= 30 npps= 30 ncplanes= 729 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 40 889 23595 30 475 9203 169 2057 k-points : nkstot= 27 -------------- Crystal Structure ------------ celldm(1:6) 9.28630319 0.00000000 1.10010000 0.00000000 0.00000000 0.00000000 direct lattice vectors 1.00000000 -0.50000000 0.00000000 0.00000000 0.86602540 0.00000000 0.00000000 0.00000000 1.10010000 reciprocal lattice vectors 1.00000000 0.00000000 0.00000000 0.57735027 1.15470054 -0.00000000 -0.00000000 0.00000000 0.90900827 nks= 27 nkstot= 27 ----k-point list [units 2*pi/celldm(1)], weight--------- 1 0.00000000 0.00000000 0.00000000 0.07407407 2 0.00000000 0.00000000 0.30300276 0.07407407 3 0.00000000 0.00000000 0.60600551 0.07407407 4 0.00000000 0.38490018 0.00000000 0.07407407 5 0.00000000 0.38490018 0.30300276 0.07407407 6 0.00000000 0.38490018 0.60600551 0.07407407 7 0.00000000 0.76980036 0.00000000 0.07407407 8 0.00000000 0.76980036 0.30300276 0.07407407 9 0.00000000 0.76980036 0.60600551 0.07407407 10 0.33333333 0.19245009 0.00000000 0.07407407 11 0.33333333 0.19245009 0.30300276 0.07407407 12 0.33333333 0.19245009 0.60600551 0.07407407 13 0.33333333 0.57735027 0.00000000 0.07407407 14 0.33333333 0.57735027 0.30300276 0.07407407 15 0.33333333 0.57735027 0.60600551 0.07407407 16 0.33333333 0.96225045 0.00000000 0.07407407 17 0.33333333 0.96225045 0.30300276 0.07407407 18 0.33333333 0.96225045 0.60600551 0.07407407 19 0.66666667 0.38490018 0.00000000 0.07407407 20 0.66666667 0.38490018 0.30300276 0.07407407 21 0.66666667 0.38490018 0.60600551 0.07407407 22 0.66666667 0.76980036 0.00000000 0.07407407 23 0.66666667 0.76980036 0.30300276 0.07407407 24 0.66666667 0.76980036 0.60600551 0.07407407 25 0.66666667 1.15470054 0.00000000 0.07407407 26 0.66666667 1.15470054 0.30300276 0.07407407 27 0.66666667 1.15470054 0.60600551 0.07407407 ------------------------------------------------- --- Polarisation and k vector [cartesian coordinates]---- xepsilon(:)= 0.00000000 0.00000000 1.00000000 xkvec(:)= 1.00000000 0.00000000 0.00000000 xmesh= 1141 warning, r_paw( 0 ) set to 2.4 warning, r_paw( 0 ) set to 2.4 warning, r_paw( 2 ) set to 2. ========================================================== >> Fermi level from input (Ryd)= 0.60294618 init_gipaw_1: projectors nearly linearly dependent: ntyp = 1, l/n1/n2 = 1 2 1 0.99554741 Calculation dipole matrix element There are 2 projectors/channel for angular moment 1 and atom type 1 ---------------------------------------------------------------- dipole radial matrix element proj. ( 1)= 0.02669573 dipole radial matrix element proj. ( 2)= 0.02489393 ---------------------------------------------------------------- Starting k-point : 1 total cpu time spent up to now is 3.95 secs Hilbert space is saturated xniter is set equal to 1155 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014417307871197677 Starting lanczos Estimated error at iter 50 is 1.0027772820829721 Estimated error at iter 100 is 0.07849776584028383 Estimated error at iter 150 is 0.021166119943638255 Estimated error at iter 200 is 0.0056148692515060675 Estimated error at iter 250 is 0.0012089833233284969 CONVERGED at iter 300 with error= 0.0005370976235904065 Starting k-point : 2 total cpu time spent up to now is 5.93 secs norm initial vector= 0.014419098024709856 Starting lanczos Estimated error at iter 50 is 1.0028353542444892 Estimated error at iter 100 is 0.0904497655884302 Estimated error at iter 150 is 0.024217815529570454 Estimated error at iter 200 is 0.012232655911668961 Estimated error at iter 250 is 0.0030052691802152824 Estimated error at iter 300 is 0.0010650803130380269 CONVERGED at iter 350 with error= 0.00024156524021017343 Starting k-point : 3 total cpu time spent up to now is 8.24 secs norm initial vector= 0.014419098024709849 Starting lanczos Estimated error at iter 50 is 1.0028353542444897 Estimated error at iter 100 is 0.09044976558842245 Estimated error at iter 150 is 0.02421452893460694 Estimated error at iter 200 is 0.012219812963523008 Estimated error at iter 250 is 0.0030235546793021756 Estimated error at iter 300 is 0.0011261981618428819 CONVERGED at iter 350 with error= 0.00023029337860676764 Starting k-point : 4 total cpu time spent up to now is 10.55 secs Hilbert space is saturated xniter is set equal to 1150 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014419678450190938 Starting lanczos Estimated error at iter 50 is 1.0028735240110587 Estimated error at iter 100 is 0.10922342295171325 Estimated error at iter 150 is 0.021570418995221847 Estimated error at iter 200 is 0.00863757382820068 Estimated error at iter 250 is 0.003156196865637812 Estimated error at iter 300 is 0.001135117806891404 CONVERGED at iter 350 with error= 0.00043162674945090813 Starting k-point : 5 total cpu time spent up to now is 12.84 secs norm initial vector= 0.014417435742541396 Starting lanczos Estimated error at iter 50 is 1.002859207769666 Estimated error at iter 100 is 0.10769298359559247 Estimated error at iter 150 is 0.027976495166909327 Estimated error at iter 200 is 0.00755414439866257 Estimated error at iter 250 is 0.003162386745100987 Estimated error at iter 300 is 0.0012551033779782058 CONVERGED at iter 350 with error= 0.0004811267080195059 Starting k-point : 6 total cpu time spent up to now is 15.14 secs norm initial vector= 0.01441734846987148 Starting lanczos Estimated error at iter 50 is 1.002886891122587 Estimated error at iter 100 is 0.12310162474784755 Estimated error at iter 150 is 0.026832416386151397 Estimated error at iter 200 is 0.01105961288407828 Estimated error at iter 250 is 0.0037039611862759443 CONVERGED at iter 300 with error= 0.0008329148063764568 Starting k-point : 7 total cpu time spent up to now is 17.12 secs Hilbert space is saturated xniter is set equal to 1150 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014419678450190935 Starting lanczos Estimated error at iter 50 is 1.0028735240110587 Estimated error at iter 100 is 0.10922342295166226 Estimated error at iter 150 is 0.021562034548755694 Estimated error at iter 200 is 0.008805660094670566 Estimated error at iter 250 is 0.0033388547083980716 Estimated error at iter 300 is 0.0011295747122663407 CONVERGED at iter 350 with error= 0.00045813687408816664 Starting k-point : 8 total cpu time spent up to now is 19.41 secs norm initial vector= 0.014417348469871472 Starting lanczos Estimated error at iter 50 is 1.0028868911225868 Estimated error at iter 100 is 0.12310162474785549 Estimated error at iter 150 is 0.026788174127660217 Estimated error at iter 200 is 0.0105264897496423 Estimated error at iter 250 is 0.0033938052574203287 CONVERGED at iter 300 with error= 0.0008528964032403994 Starting k-point : 9 total cpu time spent up to now is 21.49 secs norm initial vector= 0.01441743574254139 Starting lanczos Estimated error at iter 50 is 1.0028592077696659 Estimated error at iter 100 is 0.10769298359558398 Estimated error at iter 150 is 0.028003821923373994 Estimated error at iter 200 is 0.007842764533779453 Estimated error at iter 250 is 0.0029904237735224265 Estimated error at iter 300 is 0.0013538234481207004 CONVERGED at iter 350 with error= 0.000602401922476427 Starting k-point : 10 total cpu time spent up to now is 23.77 secs Hilbert space is saturated xniter is set equal to 1150 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.01441990746175376 Starting lanczos Estimated error at iter 50 is 1.0028264418223647 Estimated error at iter 100 is 0.07749755537524868 Estimated error at iter 150 is 0.025075584698349862 Estimated error at iter 200 is 0.011882615962025164 Estimated error at iter 250 is 0.003753501395197804 Estimated error at iter 300 is 0.0013010218288064558 CONVERGED at iter 350 with error= 0.0003542535573668363 Starting k-point : 11 total cpu time spent up to now is 26.05 secs norm initial vector= 0.014417335094935832 Starting lanczos Estimated error at iter 50 is 1.0028318887886865 Estimated error at iter 100 is 0.10635992951250801 Estimated error at iter 150 is 0.021148108209218787 Estimated error at iter 200 is 0.009422247007678828 Estimated error at iter 250 is 0.0032600871944716164 Estimated error at iter 300 is 0.0012235638832645641 CONVERGED at iter 350 with error= 0.0004949569256396951 Starting k-point : 12 total cpu time spent up to now is 28.34 secs norm initial vector= 0.014417427921336582 Starting lanczos Estimated error at iter 50 is 1.0028541361325465 Estimated error at iter 100 is 0.10430355199101948 Estimated error at iter 150 is 0.026869819975488794 Estimated error at iter 200 is 0.012166646510801142 Estimated error at iter 250 is 0.0040845854267430965 CONVERGED at iter 300 with error= 0.0009813012481682851 Starting k-point : 13 total cpu time spent up to now is 30.30 secs norm initial vector= 0.014423824036772177 Starting lanczos Estimated error at iter 50 is 1.0028703994502013 Estimated error at iter 100 is 0.09568741885330234 Estimated error at iter 150 is 0.03602294968094808 Estimated error at iter 200 is 0.007203411343225795 Estimated error at iter 250 is 0.0016421179809589343 CONVERGED at iter 300 with error= 0.000717122774412313 Starting k-point : 14 total cpu time spent up to now is 32.28 secs Hilbert space is saturated xniter is set equal to 1149 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014416648320023652 Starting lanczos Estimated error at iter 50 is 1.0028678172357595 Estimated error at iter 100 is 0.10247952104800495 Estimated error at iter 150 is 0.021893633173644542 Estimated error at iter 200 is 0.010440076468723716 Estimated error at iter 250 is 0.0030348798557899505 Estimated error at iter 300 is 0.0011542772042484777 CONVERGED at iter 350 with error= 0.00048502891077100097 Starting k-point : 15 total cpu time spent up to now is 34.55 secs Hilbert space is saturated xniter is set equal to 1149 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014416648320023656 Starting lanczos Estimated error at iter 50 is 1.0028678172357592 Estimated error at iter 100 is 0.10247952104802129 Estimated error at iter 150 is 0.021891014938135826 Estimated error at iter 200 is 0.0105414384436148 Estimated error at iter 250 is 0.0031212670958205724 Estimated error at iter 300 is 0.001120968673885929 CONVERGED at iter 350 with error= 0.0005121886202505054 Starting k-point : 16 total cpu time spent up to now is 36.84 secs norm initial vector= 0.01441990746175376 Starting lanczos Estimated error at iter 50 is 1.0028264418223651 Estimated error at iter 100 is 0.07749755537472192 Estimated error at iter 150 is 0.025253640387942727 Estimated error at iter 200 is 0.012196912403750593 Estimated error at iter 250 is 0.0036216156332805377 Estimated error at iter 300 is 0.0012809399724846792 CONVERGED at iter 350 with error= 0.0003844000789551259 Starting k-point : 17 total cpu time spent up to now is 39.13 secs norm initial vector= 0.014417427921336583 Starting lanczos Estimated error at iter 50 is 1.0028541361325467 Estimated error at iter 100 is 0.10430355199107685 Estimated error at iter 150 is 0.026827602336239167 Estimated error at iter 200 is 0.011947417622564616 Estimated error at iter 250 is 0.0043111782750591895 CONVERGED at iter 300 with error= 0.0008801119380670633 Starting k-point : 18 total cpu time spent up to now is 41.10 secs norm initial vector= 0.014417335094935826 Starting lanczos Estimated error at iter 50 is 1.002831888788687 Estimated error at iter 100 is 0.10635992951250348 Estimated error at iter 150 is 0.021146201801584698 Estimated error at iter 200 is 0.009415967394058975 Estimated error at iter 250 is 0.0033678705198392006 Estimated error at iter 300 is 0.001355519884552149 CONVERGED at iter 350 with error= 0.0004396424473584265 Starting k-point : 19 total cpu time spent up to now is 43.38 secs norm initial vector= 0.014419907461753758 Starting lanczos Estimated error at iter 50 is 1.0028264418223647 Estimated error at iter 100 is 0.07749755537474332 Estimated error at iter 150 is 0.025240839282717375 Estimated error at iter 200 is 0.01216512788869671 Estimated error at iter 250 is 0.0036148162639719835 Estimated error at iter 300 is 0.0012931214846662877 CONVERGED at iter 350 with error= 0.0005111111165419255 Starting k-point : 20 total cpu time spent up to now is 45.66 secs norm initial vector= 0.014417427921336585 Starting lanczos Estimated error at iter 50 is 1.0028541361325465 Estimated error at iter 100 is 0.10430355199101346 Estimated error at iter 150 is 0.02682743976541384 Estimated error at iter 200 is 0.012052955714373106 Estimated error at iter 250 is 0.004083770875218524 Estimated error at iter 300 is 0.001110397240612228 CONVERGED at iter 350 with error= 0.0005642751689771849 Starting k-point : 21 total cpu time spent up to now is 47.94 secs norm initial vector= 0.014417335094935826 Starting lanczos Estimated error at iter 50 is 1.002831888788687 Estimated error at iter 100 is 0.10635992951248344 Estimated error at iter 150 is 0.021094329851566195 Estimated error at iter 200 is 0.009286705931933061 Estimated error at iter 250 is 0.0030038246821332123 Estimated error at iter 300 is 0.0013675800691273297 CONVERGED at iter 350 with error= 0.00043115141468087374 Starting k-point : 22 total cpu time spent up to now is 50.22 secs norm initial vector= 0.014419907461753758 Starting lanczos Estimated error at iter 50 is 1.0028264418223651 Estimated error at iter 100 is 0.07749755537475954 Estimated error at iter 150 is 0.025231479322235278 Estimated error at iter 200 is 0.012169994547007226 Estimated error at iter 250 is 0.0037453735453333364 Estimated error at iter 300 is 0.0012738385921166801 CONVERGED at iter 350 with error= 0.0003927757470150814 Starting k-point : 23 total cpu time spent up to now is 52.51 secs norm initial vector= 0.01441733509493583 Starting lanczos Estimated error at iter 50 is 1.002831888788687 Estimated error at iter 100 is 0.10635992951248871 Estimated error at iter 150 is 0.02113449479859128 Estimated error at iter 200 is 0.00938227305147339 Estimated error at iter 250 is 0.0033275330335703537 Estimated error at iter 300 is 0.0013339851005392132 CONVERGED at iter 350 with error= 0.0004359138285543086 Starting k-point : 24 total cpu time spent up to now is 54.79 secs norm initial vector= 0.014417427921336589 Starting lanczos Estimated error at iter 50 is 1.0028541361325467 Estimated error at iter 100 is 0.10430355199107721 Estimated error at iter 150 is 0.026864649257981495 Estimated error at iter 200 is 0.012143807719621421 Estimated error at iter 250 is 0.0041352071246420485 Estimated error at iter 300 is 0.0012819704093854655 CONVERGED at iter 350 with error= 0.0004796428866666468 Starting k-point : 25 total cpu time spent up to now is 57.20 secs norm initial vector= 0.014423824036772179 Starting lanczos Estimated error at iter 50 is 1.0028703994502015 Estimated error at iter 100 is 0.09569137464722327 Estimated error at iter 150 is 0.03602715760033961 Estimated error at iter 200 is 0.006858845446625765 Estimated error at iter 250 is 0.0017300373756088327 CONVERGED at iter 300 with error= 0.0007078466267316468 Starting k-point : 26 total cpu time spent up to now is 59.16 secs Hilbert space is saturated xniter is set equal to 1149 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014416648320023654 Starting lanczos Estimated error at iter 50 is 1.0028678172357592 Estimated error at iter 100 is 0.10247952104800326 Estimated error at iter 150 is 0.021900258848987938 Estimated error at iter 200 is 0.010356926945835825 Estimated error at iter 250 is 0.0029289387852472573 Estimated error at iter 300 is 0.0011864361212174073 CONVERGED at iter 350 with error= 0.0005564457749444501 Starting k-point : 27 total cpu time spent up to now is 61.44 secs Hilbert space is saturated xniter is set equal to 1149 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.01441664832002366 Starting lanczos Estimated error at iter 50 is 1.0028678172357592 Estimated error at iter 100 is 0.10247952104796826 Estimated error at iter 150 is 0.021895951166751373 Estimated error at iter 200 is 0.010444118001537368 Estimated error at iter 250 is 0.0030987419935865936 Estimated error at iter 300 is 0.001134971695663638 CONVERGED at iter 350 with error= 0.0005248281995290283 CALCULATION XANES SPECTRA --------------------- Final state angular momentum: 1 Broadening parameter (in eV): 0.800000000000 Nb of energy points: 1000 Maximum energy (in eV): 100.000000000 Minimum energy (in eV): -10.0000000000 Binding energy of the 1s level (in eV): -1839.00000000 xemin(ryd)= -0.13204032614178474 xemax(ryd)= 7.952811261265893 gamma in rydberg= 0.058798920635692205 End program xanes xanes : 2m22.40s CPU time, 2m32.76s wall time XSpectra/examples/reference/SiO2.xspectra_dip_c.dat0000644000700200004540000007072212053145631021626 0ustar marsamoscm# final state angular momentum: 1 # broadening parameter (in eV): 0.800000000000 # absorbing atom type: 1 # Energy (eV) sigma -10.00000000 0.00007105 -9.88988989 0.00007192 -9.77977978 0.00007282 -9.66966967 0.00007373 -9.55955956 0.00007466 -9.44944945 0.00007561 -9.33933934 0.00007658 -9.22922923 0.00007757 -9.11911912 0.00007858 -9.00900901 0.00007961 -8.89889890 0.00008066 -8.78878879 0.00008174 -8.67867868 0.00008284 -8.56856857 0.00008396 -8.45845846 0.00008511 -8.34834835 0.00008628 -8.23823824 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Today is 4Jun2009 at 18: 6:15 Parallel version (MPI) Number of processors in use: 1 Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 30 577 10443 30 577 10443 185 1863 Approx. ram memory needed per proc in MB = 0.065136 k-points : nkstot= 10 -------------- Crystal Structure ------------ celldm(1:6) 6.74025600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 direct lattice vectors 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 reciprocal lattice vectors 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 nks= 10 nkstot= 10 ----k-point list [units 2*pi/celldm(1)], weight--------- 1 0.00000000 0.00000000 0.00000000 0.03125000 2 0.00000000 0.00000000 0.25000000 0.18750000 3 0.00000000 0.00000000 -0.50000000 0.09375000 4 0.00000000 0.25000000 0.25000000 0.37500000 5 0.00000000 0.25000000 -0.50000000 0.37500000 6 0.00000000 -0.50000000 -0.50000000 0.09375000 7 0.25000000 0.25000000 0.25000000 0.25000000 8 0.25000000 0.25000000 -0.50000000 0.37500000 9 0.25000000 -0.50000000 -0.50000000 0.18750000 10 -0.50000000 -0.50000000 -0.50000000 0.03125000 ------------------------------------------------- --- Polarisation and k vector [cartesian coordinates]---- xepsilon(:)= 1.00000000 0.00000000 0.00000000 xkvec(:)= 1.00000000 0.00000000 0.00000000 xmesh= 1073 warning, r_paw( 0 ) set to 1.5 warning, r_paw( 0 ) set to 1.5 warning, r_paw( 1 ) set to 1.5 warning, r_paw( 1 ) set to 1.5 ========================================================== Insulating case: >> Fermi level (Ryd) = 0.98011040 ============================================================ XSpectra/examples/reference/NiO.xspectra_dip.sav0000644000700200004540000031467112053145631021262 0ustar marsamoscm# save_file_version= 1 # save_file_kind =xanes_dipole # date=20090604 # number of lanczos stored= 1 # # T 2 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0.00000000000E+00 70.6855 0.00000000000E+00 71.5746 0.00000000000E+00 72.4749 0.00000000000E+00 73.3865 0.00000000000E+00 74.3096 0.00000000000E+00 75.2443 0.00000000000E+00 76.1908 0.00000000000E+00 77.1491 0.00000000000E+00 78.1196 0.00000000000E+00 79.1022 0.00000000000E+00 80.0972 0.00000000000E+00 81.1047 0.00000000000E+00 82.1248 0.00000000000E+00 83.1578 0.00000000000E+00 84.2038 0.00000000000E+00 85.263 0.00000000000E+00 86.3355 0.00000000000E+00 87.4214 0.00000000000E+00 88.5211 0.00000000000E+00 89.6345 0.00000000000E+00 90.762 0.00000000000E+00 91.9036 0.00000000000E+00 93.0596 0.00000000000E+00 94.2302 0.00000000000E+00 95.4155 0.00000000000E+00 96.6156 0.00000000000E+00 97.8309 0.00000000000E+00 99.0615 0.00000000000E+00 100.308 0.00000000000E+00 XSpectra/examples/reference/NiO.xspectra_dip.out0000644000700200004540000002277512053145631021301 0ustar marsamoscm Program POST-PROC v.4.1CVS starts ... Today is 4Jun2009 at 18: 2:24 Parallel version (MPI) Number of processors in use: 1 file Ni_PBE_TM_2pj.UPF: wavefunction(s) 3S 3P 3D renormalized file Ni_PBE_TM_2pj.UPF: wavefunction(s) 3S 3P 3D renormalized Planes per process (thick) : nr3 = 54 npp = 54 ncplane = 2916 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 54 1151 19477 54 1151 19477 331 3009 k-points : nkstot= 16 -------------- Crystal Structure ------------ celldm(1:6) 9.67155000 0.00000000 0.00000000 0.83333333 0.00000000 0.00000000 direct lattice vectors 0.28867513 0.00000000 -0.28867513 -0.16666667 0.33333333 -0.16666667 0.94280904 0.94280904 0.94280904 reciprocal lattice vectors 1.73205081 0.00000000 -1.73205081 -1.00000000 2.00000000 -1.00000000 0.35355339 0.35355339 0.35355339 nks= 16 nkstot= 16 ----k-point list [units 2*pi/celldm(1)], weight--------- 1 0.00000000 0.00000000 0.00000000 0.12500000 2 -0.86602540 -0.50000000 0.17677670 0.12500000 3 0.00000000 1.00000000 0.17677670 0.12500000 4 -0.86602540 0.50000000 0.35355339 0.12500000 5 0.86602540 -0.50000000 0.17677670 0.12500000 6 0.00000000 -1.00000000 0.35355339 0.12500000 7 0.86602540 0.50000000 0.35355339 0.12500000 8 0.00000000 0.00000000 0.53033009 0.12500000 9 0.00000000 0.00000000 0.00000000 0.12500000 10 -0.86602540 -0.50000000 0.17677670 0.12500000 11 0.00000000 1.00000000 0.17677670 0.12500000 12 -0.86602540 0.50000000 0.35355339 0.12500000 13 0.86602540 -0.50000000 0.17677670 0.12500000 14 0.00000000 -1.00000000 0.35355339 0.12500000 15 0.86602540 0.50000000 0.35355339 0.12500000 16 0.00000000 0.00000000 0.53033009 0.12500000 ------------------------------------------------- --- Polarisation and k vector [cartesian coordinates]---- xepsilon(:)= 0.28867513 -.16666667 0.94280904 xkvec(:)= 1.00000000 0.00000000 0.00000000 xmesh= 1195 warning, r_paw( 0 ) set to 1.25 warning, r_paw( 2 ) set to 1.25 warning, r_paw( 0 ) set to 1.25 warning, r_paw( 2 ) set to 1.25 ========================================================== >> Fermi level from input (Ryd)= 1.01439527 Calculation dipole matrix element There are 2 projectors/channel for angular moment 1 and atom type 1 ---------------------------------------------------------------- dipole radial matrix element proj. ( 1)= 0.01304913 dipole radial matrix element proj. ( 2)= 0.01551540 ---------------------------------------------------------------- HUBBARD L FOR TYPE Ni IS 2 HUBBARD L FOR TYPE Ni IS 2 MAXIMUM HUBBARD L IS 2 Starting k-point : 1 total cpu time spent up to now is 3.75 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978117545622893 Starting lanczos Estimated error at iter 50 is 1.2214197706131755 Estimated error at iter 100 is 0.07237763027983342 CONVERGED at iter 150 with error= 4.267559946089542E-9 Starting k-point : 2 total cpu time spent up to now is 7.54 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978211889558005 Starting lanczos Estimated error at iter 50 is 1.2602381501160862 Estimated error at iter 100 is 0.16687363926350005 Estimated error at iter 150 is 0.039833118643614315 CONVERGED at iter 200 with error= 0.00027322657041693006 Starting k-point : 3 total cpu time spent up to now is 12.58 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00897821188955799 Starting lanczos Estimated error at iter 50 is 1.2602381178073208 Estimated error at iter 100 is 0.16668835429547368 Estimated error at iter 150 is 0.039866109778035466 CONVERGED at iter 200 with error= 0.0002732444348766832 Starting k-point : 4 total cpu time spent up to now is 17.62 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978078867803661 Starting lanczos Estimated error at iter 50 is 1.2340221271298801 Estimated error at iter 100 is 0.02860307742166912 CONVERGED at iter 150 with error= 9.698189043642313E-9 Starting k-point : 5 total cpu time spent up to now is 21.57 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978232437046808 Starting lanczos Estimated error at iter 50 is 1.2343369490812814 Estimated error at iter 100 is 0.12503078190499725 Estimated error at iter 150 is 0.0113688822487192 CONVERGED at iter 200 with error= 1.695862574466648E-11 Starting k-point : 6 total cpu time spent up to now is 26.60 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978143241395894 Starting lanczos Estimated error at iter 50 is 1.2291749818878615 Estimated error at iter 100 is 0.4630439928781138 CONVERGED at iter 150 with error= 0.0002503198846394293 Starting k-point : 7 total cpu time spent up to now is 30.40 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978143241395902 Starting lanczos Estimated error at iter 50 is 1.2291749818932292 Estimated error at iter 100 is 0.4630439965587312 CONVERGED at iter 150 with error= 0.00025031392847966766 Starting k-point : 8 total cpu time spent up to now is 34.18 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978234616964861 Starting lanczos Estimated error at iter 50 is 1.2073465810875696 Estimated error at iter 100 is 0.11433056105533483 Estimated error at iter 150 is 0.0014827730850523228 CONVERGED at iter 200 with error= 5.374796870598624E-11 Starting k-point : 9 total cpu time spent up to now is 39.21 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978117545622893 Starting lanczos Estimated error at iter 50 is 1.2296877019001282 Estimated error at iter 100 is 0.07132357368231618 CONVERGED at iter 150 with error= 4.509814794792007E-9 Starting k-point : 10 total cpu time spent up to now is 42.99 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978211889558005 Starting lanczos Estimated error at iter 50 is 1.2483131101824825 Estimated error at iter 100 is 0.2417740596846762 Estimated error at iter 150 is 0.028052506792861497 CONVERGED at iter 200 with error= 0.0003303011783686472 Starting k-point : 11 total cpu time spent up to now is 48.03 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.00897821188955799 Starting lanczos Estimated error at iter 50 is 1.2483130959873499 Estimated error at iter 100 is 0.24179202215647777 Estimated error at iter 150 is 0.028027478424202574 CONVERGED at iter 200 with error= 0.00033141069269262464 Starting k-point : 12 total cpu time spent up to now is 53.04 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978078867803661 Starting lanczos Estimated error at iter 50 is 1.2390008467734372 Estimated error at iter 100 is 0.028351565743243268 CONVERGED at iter 150 with error= 2.7026526389023493E-9 Starting k-point : 13 total cpu time spent up to now is 56.99 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978232437046808 Starting lanczos Estimated error at iter 50 is 1.2319384971218372 Estimated error at iter 100 is 0.13665437426616006 Estimated error at iter 150 is 0.012817518201974984 CONVERGED at iter 200 with error= 2.0366401993857217E-12 Starting k-point : 14 total cpu time spent up to now is 62.02 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978143241395894 Starting lanczos Estimated error at iter 50 is 1.2345175714781387 Estimated error at iter 100 is 0.45755495352814235 CONVERGED at iter 150 with error= 0.00025047370016710233 Starting k-point : 15 total cpu time spent up to now is 65.81 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978143241395902 Starting lanczos Estimated error at iter 50 is 1.2345175714851886 Estimated error at iter 100 is 0.4575549304675335 CONVERGED at iter 150 with error= 0.0002505163021638457 Starting k-point : 16 total cpu time spent up to now is 69.60 secs Atomic wfc used for LDA+U Projector are NOT orthogonalized norm initial vector= 0.008978234616964861 Starting lanczos Estimated error at iter 50 is 1.2167232051075103 Estimated error at iter 100 is 0.11607718274773864 CONVERGED at iter 150 with error= 0.0002976950677883076 CALCULATION XANES SPECTRA --------------------- Final state angular momentum: 1 Broadening parameter (in eV): 0.800000000000 Nb of energy points: 300 Maximum energy (in eV): 20.0000000000 Minimum energy (in eV): -10.0000000000 Binding energy of the 1s level (in eV): -8333.00000000 xemin(ryd)= 0.27940876205384757 xemax(ryd)= 2.4843682858923053 gamma in rydberg= 0.058798920635692205 End program xanes xanes : 1m28.69s CPU time, 1m35.31s wall time XSpectra/examples/reference/diamond.xspectra_replot.out0000644000700200004540000000166012053145631022746 0ustar marsamoscm Program POST-PROC v.4.1CVS starts ... Today is 4Jun2009 at 18: 7: 2 Parallel version (MPI) Number of processors in use: 1 >> Fermi level read from file (Ryd)= 0.98011040 nks= 64 save file version : 1 --------------------------------------------------------- xkvec read from savefile 1. 0. 0. xepsilon read from file 1. 0. 0. --------------------------------------------------------- n_lanczos= 1 CALCULATION XANES SPECTRA --------------------- Final state angular momentum: 1 Broadening parameter (in eV): 0.800000000000 Nb of energy points: 1000 Maximum energy (in eV): 30.0000000000 Minimum energy (in eV): -10.0000000000 Binding energy of the 1s level (in eV): -284.200012207 xemin(ryd)= 0.24512389205384755 xemax(ryd)= 3.1850699238384577 gamma in rydberg= 0.058798920635692205 End program xanes xanes : 31.16s CPU time, 34.25s wall time XSpectra/examples/reference/NiO.xspectra_qua.sav0000644000700200004540000033130412053145631021264 0ustar marsamoscm# save_file_version= 1 # save_file_kind =xanes_quadrupole # date=20090604 # number of lanczos stored= 1 # # T 2 2 16 1000 250 8333. 0.5000000000375544 0.28867513461643574 0.8164965808970839 0.5000000000000601 -0.8660254037844038 0. 0.00015959611684532884 0.00015957055888284595 0.00015961956852939045 0.0001595900273358909 0.00015961956852939002 0.00015959002733589075 0.00015955058300974712 0.00015962985036747517 0.00015959611684532884 0.00015957055888284595 0.00015961956852939045 0.0001595900273358909 0.00015961956852939002 0.00015959002733589075 0.00015955058300974712 0.00015962985036747517 150 150 200 250 200 200 150 150 150 100 200 200 200 200 150 150 10.309690013038502 20.715718423280045 37.1764755110279 37.343405271460256 30.116903213404136 37.497421454400644 37.42271865353844 30.131750340523357 36.74747051986018 37.343658662449684 32.529243592843436 35.62203832136569 32.37412002630592 32.987020452375994 36.20649617019874 34.45621025057936 31.667028225524774 35.704374043673674 37.86110220718461 31.740388169286454 37.24929567674202 37.84518260928986 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35.997822755043245 35.58342523348546 33.65409107961523 32.32936842671553 25.119069190792857 32.130968124899766 32.72754993902266 40.72803955924443 37.395485090919735 38.44112967093413 37.32739311071454 37.646269068567264 22.100211606882475 30.382448685337835 37.44914874520818 37.39451858595298 33.733561566106715 34.00914233035999 38.4903561039954 33.29413477544607 34.392962663163615 29.613326472829517 34.233754050285086 32.53487766282849 32.16529602914776 32.854863153840334 27.99552211634141 28.54881510540985 37.55150912565637 41.44323555251267 30.952764854010592 21.642968136528857 28.677721003802546 33.847773910519344 37.5650550709785 36.82359598501174 36.13734100709633 34.6804299937756 35.75811708690795 40.517329908547545 34.53731935972345 35.022388826860386 27.28376715877023 28.414751251269582 27.033179232417503 24.617810018212133 29.77737624934378 38.83769490290353 39.89395447065305 35.1333362185178 35.46617080536251 37.332204423944724 39.92406230592421 37.23619771747121 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XSpectra/examples/reference/SiO2.scf.in0000644000700200004540000000253212053145631017242 0ustar marsamoscm &control calculation='scf', restart_mode='from_scratch', pseudo_dir = '/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/pseudo/', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', prefix='SiO2', verbosity = 'high', wf_collect=.true., &end &system ibrav = 4 , celldm(1)=9.28630318961333, celldm(3)=1.10010, nat = 9 , ntyp = 3 , nspin=1, ecutwfc = 20.0, ecutrho = 150.0, nbnd=30, smearing='mp', occupations='smearing', degauss=0.03, &end &electrons diagonalization='david', conv_thr = 1.d-9, mixing_mode = 'plain', mixing_beta = 0.3, &end ATOMIC_SPECIES Sih 28.086 Si_PBE_USPP.UPF Si 28.086 Si_PBE_USPP.UPF O 15.9994 O_PBE_USPP.UPF ATOMIC_POSITIONS crystal Sih 0.47000000000000 0.000000000000 0.00000000000000 Si 0.00000000000000 0.47000000000000 0.6666666666666666 Si -0.47000000000000 -0.47000000000000 0.333333333333333 O 0.4131000000000000 0.267700000000000 0.11890000000000 O 0.267700000000000 0.4131000000000000 .54776666666666666666 O -0.267700000000000 0.1454000000000000 .78556666666666666666 O -0.4131000000000000 -0.1454000000000000 .21443333333333333333 O -0.1454000000000000 -0.4131000000000000 .45223333333333333333 O 0.1454000000000000 -0.267700000000000 -0.11890000000000 K_POINTS automatic 2 2 2 0 0 0 XSpectra/examples/reference/SiO2.xspectra_dip_restart_1.sav0000644000700200004540000025232012053145631023325 0ustar marsamoscm# save_file_version= 1 # save_file_kind =unfinished # date=20090604 # number of lanczos stored= 1 # # F 1 1 27 2000 350 1839. 1. 0. 0. 0. 0. 1. 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.014417307871197677 0.014419098024709856 0.014419098024709849 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 300 350 350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.66986830557533 8.126941686685202 8.924085588091437 9.381796684277985 9.722613064318807 7.408278739442469 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XSpectra/examples/reference/NiO.xspectra_dip_replot.in0000644000700200004540000000113212053145631022445 0ustar marsamoscm &input_xspectra calculation='xanes_dipole', prefix='NiO', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', xonly_plot=.true., xniter=1000, xcheck_conv=50, xepsilon(1)=1.0, xepsilon(2)=0.0, xepsilon(3)=0.0, xiabs=1, x_save_file='NiO.xspectra_dip.sav', ef_r=1.01439527, xerror=0.001, / &plot xnepoint=300, xgamma=1.5, xemin=-10.0, xemax=20.0, terminator=.true., cut_occ_states=.true., / &pseudos filecore='Ni.wfc', r_paw(1)=1.5, / &cut_occ cut_desmooth=0.1, / 2 2 2 0 0 0 XSpectra/examples/reference/SiO2.xspectra_dip_plane.in0000644000700200004540000000124112053145631022327 0ustar marsamoscm &input_xspectra calculation='xanes_dipole' prefix='SiO2', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', xonly_plot=.false., xniter=2000, xcheck_conv=50, xepsilon(1)=1.0, xepsilon(2)=1.0, xepsilon(3)=0.0, xiabs=1, x_save_file='SiO2.xanes_dip_plane.sav', xread_wf=.false., ef_r=0.60294618180436781, xerror=0.001, wf_collect=.true., / &plot xnepoint=1000, xgamma=0.8, xemin=-10.0, xemax=100.0, terminator=.true., cut_occ_states=.true., &end &pseudos filecore='Si.wfc', r_paw(1)=2.4, &end &cut_occ cut_desmooth=0.1, &end 3 3 3 0 0 0 XSpectra/examples/reference/SiO2.xspectra_dip_restart_1.in0000644000700200004540000000126712053145631023144 0ustar marsamoscm &input_xspectra calculation='xanes_dipole' prefix='SiO2', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', xonly_plot=.false., xniter=2000, xcheck_conv=50, xepsilon(1)=0.0, xepsilon(2)=0.0, xepsilon(3)=1.0, xiabs=1, x_save_file='SiO2.xanes_dip_restart_1.sav', xread_wf=.false., ef_r=0.60294618180436781, xerror=0.001, wf_collect=.true., time_limit=10, / &plot xnepoint=1000, xgamma=0.8, xemin=-10.0, xemax=100.0, terminator=.true., cut_occ_states=.true., &end &pseudos filecore='Si.wfc', r_paw(1)=2.4, &end 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5.4740891785604875 5.335169325043903 XSpectra/examples/reference/SiO2.xspectra_dip_plane.out0000644000700200004540000004532112053145631022537 0ustar marsamoscm Program POST-PROC v.4.1CVS starts ... Today is 4Jun2009 at 17:49:45 Parallel version (MPI) Number of processors in use: 1 WARNING: atomic wfc # 2 for atom type 1 has zero norm WARNING: atomic wfc # 2 for atom type 2 has zero norm file O_PBE_USPP.UPF: wavefunction(s) 2S renormalized Planes per process (thick) : nr3 = 40 npp = 40 ncplane = 1600 Planes per process (smooth): nr3s= 30 npps= 30 ncplanes= 729 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 40 889 23595 30 475 9203 169 2057 k-points : nkstot= 27 -------------- Crystal Structure ------------ celldm(1:6) 9.28630319 0.00000000 1.10010000 0.00000000 0.00000000 0.00000000 direct lattice vectors 1.00000000 -0.50000000 0.00000000 0.00000000 0.86602540 0.00000000 0.00000000 0.00000000 1.10010000 reciprocal lattice vectors 1.00000000 0.00000000 0.00000000 0.57735027 1.15470054 -0.00000000 -0.00000000 0.00000000 0.90900827 nks= 27 nkstot= 27 ----k-point list [units 2*pi/celldm(1)], weight--------- 1 0.00000000 0.00000000 0.00000000 0.07407407 2 0.00000000 0.00000000 0.30300276 0.07407407 3 0.00000000 0.00000000 0.60600551 0.07407407 4 0.00000000 0.38490018 0.00000000 0.07407407 5 0.00000000 0.38490018 0.30300276 0.07407407 6 0.00000000 0.38490018 0.60600551 0.07407407 7 0.00000000 0.76980036 0.00000000 0.07407407 8 0.00000000 0.76980036 0.30300276 0.07407407 9 0.00000000 0.76980036 0.60600551 0.07407407 10 0.33333333 0.19245009 0.00000000 0.07407407 11 0.33333333 0.19245009 0.30300276 0.07407407 12 0.33333333 0.19245009 0.60600551 0.07407407 13 0.33333333 0.57735027 0.00000000 0.07407407 14 0.33333333 0.57735027 0.30300276 0.07407407 15 0.33333333 0.57735027 0.60600551 0.07407407 16 0.33333333 0.96225045 0.00000000 0.07407407 17 0.33333333 0.96225045 0.30300276 0.07407407 18 0.33333333 0.96225045 0.60600551 0.07407407 19 0.66666667 0.38490018 0.00000000 0.07407407 20 0.66666667 0.38490018 0.30300276 0.07407407 21 0.66666667 0.38490018 0.60600551 0.07407407 22 0.66666667 0.76980036 0.00000000 0.07407407 23 0.66666667 0.76980036 0.30300276 0.07407407 24 0.66666667 0.76980036 0.60600551 0.07407407 25 0.66666667 1.15470054 0.00000000 0.07407407 26 0.66666667 1.15470054 0.30300276 0.07407407 27 0.66666667 1.15470054 0.60600551 0.07407407 ------------------------------------------------- --- Polarisation and k vector [cartesian coordinates]---- xepsilon(:)= 0.50000000 0.86602540 0.00000000 xkvec(:)= 1.00000000 0.00000000 0.00000000 xmesh= 1141 warning, r_paw( 0 ) set to 2.4 warning, r_paw( 0 ) set to 2.4 warning, r_paw( 2 ) set to 2. ========================================================== >> Fermi level from input (Ryd)= 0.60294618 init_gipaw_1: projectors nearly linearly dependent: ntyp = 1, l/n1/n2 = 1 2 1 0.99554741 Calculation dipole matrix element There are 2 projectors/channel for angular moment 1 and atom type 1 ---------------------------------------------------------------- dipole radial matrix element proj. ( 1)= 0.02669573 dipole radial matrix element proj. ( 2)= 0.02489393 ---------------------------------------------------------------- Starting k-point : 1 total cpu time spent up to now is 3.96 secs Hilbert space is saturated xniter is set equal to 1155 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014416405631677275 Starting lanczos Estimated error at iter 50 is 1.002857901229184 Estimated error at iter 100 is 0.102192536832357 Estimated error at iter 150 is 0.0247788907409034 Estimated error at iter 200 is 0.007017755644786533 Estimated error at iter 250 is 0.0029803785885591104 Estimated error at iter 300 is 0.0012287580196978106 CONVERGED at iter 350 with error= 0.00019797192399011035 Starting k-point : 2 total cpu time spent up to now is 6.26 secs norm initial vector= 0.014420524530044937 Starting lanczos Estimated error at iter 50 is 1.0028731337151924 Estimated error at iter 100 is 0.06648571087809743 Estimated error at iter 150 is 0.03236212995770626 Estimated error at iter 200 is 0.008366924903676543 Estimated error at iter 250 is 0.003428083145764043 CONVERGED at iter 300 with error= 0.0009563759110764101 Starting k-point : 3 total cpu time spent up to now is 8.24 secs norm initial vector= 0.014420524530044937 Starting lanczos Estimated error at iter 50 is 1.0028731337151922 Estimated error at iter 100 is 0.06648571087808341 Estimated error at iter 150 is 0.03236251633602976 Estimated error at iter 200 is 0.008659324478670526 Estimated error at iter 250 is 0.00365153284623795 Estimated error at iter 300 is 0.0010947367611312917 CONVERGED at iter 350 with error= 0.000568406592266256 Starting k-point : 4 total cpu time spent up to now is 10.55 secs Hilbert space is saturated xniter is set equal to 1150 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014418568397269169 Starting lanczos Estimated error at iter 50 is 1.0028662890824258 Estimated error at iter 100 is 0.07806490538143115 Estimated error at iter 150 is 0.023152017453670338 Estimated error at iter 200 is 0.008368693411074645 Estimated error at iter 250 is 0.0035353489882561586 CONVERGED at iter 300 with error= 0.0009702987024734882 Starting k-point : 5 total cpu time spent up to now is 12.52 secs norm initial vector= 0.014418642328016535 Starting lanczos Estimated error at iter 50 is 1.002850853764818 Estimated error at iter 100 is 0.103890837384068 Estimated error at iter 150 is 0.027764445064720544 Estimated error at iter 200 is 0.009608481976353913 Estimated error at iter 250 is 0.0024111165368436854 CONVERGED at iter 300 with error= 0.0008663351089282894 Starting k-point : 6 total cpu time spent up to now is 14.50 secs norm initial vector= 0.014418540159413953 Starting lanczos Estimated error at iter 50 is 1.0028424415460961 Estimated error at iter 100 is 0.10568082617567724 Estimated error at iter 150 is 0.02367101986828707 Estimated error at iter 200 is 0.01135476255416852 Estimated error at iter 250 is 0.003964668482932952 Estimated error at iter 300 is 0.0011785156549208651 CONVERGED at iter 350 with error= 0.000493226178493466 Starting k-point : 7 total cpu time spent up to now is 16.80 secs Hilbert space is saturated xniter is set equal to 1150 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014418568397269172 Starting lanczos Estimated error at iter 50 is 1.0028662890824258 Estimated error at iter 100 is 0.07806490538183211 Estimated error at iter 150 is 0.02284808413538924 Estimated error at iter 200 is 0.00785892829098942 Estimated error at iter 250 is 0.003604923723627809 CONVERGED at iter 300 with error= 0.0009341551770724838 Starting k-point : 8 total cpu time spent up to now is 18.78 secs norm initial vector= 0.014418540159413948 Starting lanczos Estimated error at iter 50 is 1.0028424415460961 Estimated error at iter 100 is 0.1056808261756721 Estimated error at iter 150 is 0.02366810377370567 Estimated error at iter 200 is 0.011205000516286973 Estimated error at iter 250 is 0.00337809057709337 CONVERGED at iter 300 with error= 0.0009862228205412184 Starting k-point : 9 total cpu time spent up to now is 20.77 secs norm initial vector= 0.014418642328016536 Starting lanczos Estimated error at iter 50 is 1.0028508537648182 Estimated error at iter 100 is 0.1038908373840572 Estimated error at iter 150 is 0.027806929413262564 Estimated error at iter 200 is 0.009859502752557451 Estimated error at iter 250 is 0.0024963413714957595 CONVERGED at iter 300 with error= 0.0008260237552393202 Starting k-point : 10 total cpu time spent up to now is 22.76 secs Hilbert space is saturated xniter is set equal to 1150 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014418502293982002 Starting lanczos Estimated error at iter 50 is 1.0028429672589787 Estimated error at iter 100 is 0.08020694441578369 Estimated error at iter 150 is 0.018804532898501522 Estimated error at iter 200 is 0.0100802717827761 Estimated error at iter 250 is 0.002634216199377942 Estimated error at iter 300 is 0.0014192436687763153 CONVERGED at iter 350 with error= 0.0004168131930541214 Starting k-point : 11 total cpu time spent up to now is 25.05 secs norm initial vector= 0.014418535774296675 Starting lanczos Estimated error at iter 50 is 1.002850651313082 Estimated error at iter 100 is 0.09633918799492348 Estimated error at iter 150 is 0.027906972705345954 Estimated error at iter 200 is 0.00932010143766179 Estimated error at iter 250 is 0.003499022932168111 Estimated error at iter 300 is 0.0012956287741982605 CONVERGED at iter 350 with error= 0.000601495256738677 Starting k-point : 12 total cpu time spent up to now is 27.47 secs norm initial vector= 0.014418582124125001 Starting lanczos Estimated error at iter 50 is 1.0028489773100864 Estimated error at iter 100 is 0.10553865048374027 Estimated error at iter 150 is 0.03351772998212346 Estimated error at iter 200 is 0.009342784950826088 Estimated error at iter 250 is 0.002459064587063342 Estimated error at iter 300 is 0.0011587763737105998 CONVERGED at iter 350 with error= 0.00047833659818198837 Starting k-point : 13 total cpu time spent up to now is 29.76 secs norm initial vector= 0.014418892434419394 Starting lanczos Estimated error at iter 50 is 1.0028572573458707 Estimated error at iter 100 is 0.11176192184034059 Estimated error at iter 150 is 0.027927190940971135 Estimated error at iter 200 is 0.010291698574618207 Estimated error at iter 250 is 0.00230095462838614 Estimated error at iter 300 is 0.0012055382436511246 CONVERGED at iter 350 with error= 0.0003137356189569296 Starting k-point : 14 total cpu time spent up to now is 32.05 secs Hilbert space is saturated xniter is set equal to 1149 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014419297828615745 Starting lanczos Estimated error at iter 50 is 1.002861022275462 Estimated error at iter 100 is 0.09886538787862373 Estimated error at iter 150 is 0.029218884241825494 Estimated error at iter 200 is 0.008472516998716739 Estimated error at iter 250 is 0.0038338785232375104 Estimated error at iter 300 is 0.0012557021073859565 CONVERGED at iter 350 with error= 0.000473185526811979 Starting k-point : 15 total cpu time spent up to now is 34.33 secs Hilbert space is saturated xniter is set equal to 1149 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014419207176209998 Starting lanczos Estimated error at iter 50 is 1.0028560667446014 Estimated error at iter 100 is 0.09002148525334235 Estimated error at iter 150 is 0.024531490889376464 Estimated error at iter 200 is 0.009287201400895794 Estimated error at iter 250 is 0.0031437520404249625 Estimated error at iter 300 is 0.001048571374563291 CONVERGED at iter 350 with error= 0.0005378657962229943 Starting k-point : 16 total cpu time spent up to now is 36.62 secs norm initial vector= 0.014417327656710268 Starting lanczos Estimated error at iter 50 is 1.0028630889776822 Estimated error at iter 100 is 0.06774621279570733 Estimated error at iter 150 is 0.023508908332157075 Estimated error at iter 200 is 0.008328068181217316 Estimated error at iter 250 is 0.004154864861884982 Estimated error at iter 300 is 0.0014144629778942276 CONVERGED at iter 350 with error= 0.00045135468837078903 Starting k-point : 17 total cpu time spent up to now is 38.91 secs norm initial vector= 0.014418029249404843 Starting lanczos Estimated error at iter 50 is 1.0028793466566184 Estimated error at iter 100 is 0.10303777527235965 Estimated error at iter 150 is 0.026644292348686788 Estimated error at iter 200 is 0.0060691145968600965 Estimated error at iter 250 is 0.0032188538377822587 Estimated error at iter 300 is 0.0012109509173301425 CONVERGED at iter 350 with error= 0.00046411216542021 Starting k-point : 18 total cpu time spent up to now is 41.19 secs norm initial vector= 0.014417936354913922 Starting lanczos Estimated error at iter 50 is 1.0028769932416612 Estimated error at iter 100 is 0.0605731617536132 Estimated error at iter 150 is 0.03174322878621631 Estimated error at iter 200 is 0.008102141188582644 Estimated error at iter 250 is 0.0037497907103398176 Estimated error at iter 300 is 0.0012693516250576067 CONVERGED at iter 350 with error= 0.00046646383708072296 Starting k-point : 19 total cpu time spent up to now is 43.48 secs norm initial vector= 0.014418502293982002 Starting lanczos Estimated error at iter 50 is 1.002842967258979 Estimated error at iter 100 is 0.08020694441595586 Estimated error at iter 150 is 0.018928326196998767 Estimated error at iter 200 is 0.010391019310250504 Estimated error at iter 250 is 0.002602653104804875 Estimated error at iter 300 is 0.0014024133213897097 CONVERGED at iter 350 with error= 0.00040932756217275786 Starting k-point : 20 total cpu time spent up to now is 45.77 secs norm initial vector= 0.014418582124125 Starting lanczos Estimated error at iter 50 is 1.002848977310086 Estimated error at iter 100 is 0.10553865048375058 Estimated error at iter 150 is 0.03350594460160159 Estimated error at iter 200 is 0.009312625814639349 Estimated error at iter 250 is 0.002474017261269293 Estimated error at iter 300 is 0.0013053824508079456 CONVERGED at iter 350 with error= 0.0006910211055943758 Starting k-point : 21 total cpu time spent up to now is 48.06 secs norm initial vector= 0.014418535774296682 Starting lanczos Estimated error at iter 50 is 1.0028506513130822 Estimated error at iter 100 is 0.09633918799491747 Estimated error at iter 150 is 0.027915377259245967 Estimated error at iter 200 is 0.00941537302080102 Estimated error at iter 250 is 0.0037948280900027354 Estimated error at iter 300 is 0.0014002749681821878 CONVERGED at iter 350 with error= 0.0005237874304182998 Starting k-point : 22 total cpu time spent up to now is 50.35 secs norm initial vector= 0.014417327656710268 Starting lanczos Estimated error at iter 50 is 1.0028630889776826 Estimated error at iter 100 is 0.06774621279571687 Estimated error at iter 150 is 0.023915117654318935 Estimated error at iter 200 is 0.008836291422355912 Estimated error at iter 250 is 0.00396802499366937 Estimated error at iter 300 is 0.0013848164222682539 CONVERGED at iter 350 with error= 0.00048046199546611005 Starting k-point : 23 total cpu time spent up to now is 52.64 secs norm initial vector= 0.014417936354913924 Starting lanczos Estimated error at iter 50 is 1.002876993241661 Estimated error at iter 100 is 0.060573161753615906 Estimated error at iter 150 is 0.03223542816771918 Estimated error at iter 200 is 0.009540013780229171 Estimated error at iter 250 is 0.0035673334898383897 Estimated error at iter 300 is 0.0012674410082178294 CONVERGED at iter 350 with error= 0.00045419761481080615 Starting k-point : 24 total cpu time spent up to now is 54.94 secs norm initial vector= 0.014418029249404841 Starting lanczos Estimated error at iter 50 is 1.0028793466566186 Estimated error at iter 100 is 0.10303777527234681 Estimated error at iter 150 is 0.02666894575258934 Estimated error at iter 200 is 0.006388729862753558 Estimated error at iter 250 is 0.0031907804825842033 Estimated error at iter 300 is 0.0013024991045282154 CONVERGED at iter 350 with error= 0.0004873391749288348 Starting k-point : 25 total cpu time spent up to now is 57.22 secs norm initial vector= 0.014418892434419388 Starting lanczos Estimated error at iter 50 is 1.0028572573458707 Estimated error at iter 100 is 0.1117619218402692 Estimated error at iter 150 is 0.02781969756106518 Estimated error at iter 200 is 0.011601958651142297 Estimated error at iter 250 is 0.0027423308120687333 Estimated error at iter 300 is 0.0012076484240346331 CONVERGED at iter 350 with error= 0.00030780697085410266 Starting k-point : 26 total cpu time spent up to now is 59.52 secs Hilbert space is saturated xniter is set equal to 1149 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014419207176209996 Starting lanczos Estimated error at iter 50 is 1.0028560667446011 Estimated error at iter 100 is 0.09002148525333069 Estimated error at iter 150 is 0.024557779578116692 Estimated error at iter 200 is 0.009399296323784459 Estimated error at iter 250 is 0.0031942219357638762 Estimated error at iter 300 is 0.0010622776930480614 CONVERGED at iter 350 with error= 0.0005489068523486343 Starting k-point : 27 total cpu time spent up to now is 61.97 secs Hilbert space is saturated xniter is set equal to 1149 Hint: Increase Kinetic Energy cutoff in your SCF simulation norm initial vector= 0.014419297828615736 Starting lanczos Estimated error at iter 50 is 1.0028610222754621 Estimated error at iter 100 is 0.09886538787861421 Estimated error at iter 150 is 0.02914323049649438 Estimated error at iter 200 is 0.008176034425309883 Estimated error at iter 250 is 0.0037611960397952943 Estimated error at iter 300 is 0.0012703446426019416 CONVERGED at iter 350 with error= 0.0004143916627574358 CALCULATION XANES SPECTRA --------------------- Final state angular momentum: 1 Broadening parameter (in eV): 0.800000000000 Nb of energy points: 1000 Maximum energy (in eV): 100.000000000 Minimum energy (in eV): -10.0000000000 Binding energy of the 1s level (in eV): -1839.00000000 xemin(ryd)= -0.13204032614178474 xemax(ryd)= 7.952811261265893 gamma in rydberg= 0.058798920635692205 End program xanes xanes : 2m23.69s CPU time, 2m35.25s wall time XSpectra/examples/reference/SiO2.xspectra_dip_plane.dat0000644000700200004540000007072212053145631022503 0ustar marsamoscm# final state angular momentum: 1 # broadening parameter (in eV): 0.800000000000 # absorbing atom type: 1 # Energy (eV) sigma -10.00000000 0.00007225 -9.88988989 0.00007315 -9.77977978 0.00007407 -9.66966967 0.00007500 -9.55955956 0.00007596 -9.44944945 0.00007693 -9.33933934 0.00007793 -9.22922923 0.00007894 -9.11911912 0.00007998 -9.00900901 0.00008104 -8.89889890 0.00008212 -8.78878879 0.00008323 -8.67867868 0.00008436 -8.56856857 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0.00079963 1.12112112 0.00085039 1.23123123 0.00090650 1.34134134 0.00096846 1.45145145 0.00103673 1.56156156 0.00111169 1.67167167 0.00119372 1.78178178 0.00128340 1.89189189 0.00138166 2.00200200 0.00148980 2.11211211 0.00160934 2.22222222 0.00174172 2.33233233 0.00188836 2.44244244 0.00205115 2.55255255 0.00223311 2.66266266 0.00243880 2.77277277 0.00267403 2.88288288 0.00294484 2.99299299 0.00325617 3.10310310 0.00361040 3.21321321 0.00400595 3.32332332 0.00443590 3.43343343 0.00488679 3.54354354 0.00533827 3.65365365 0.00576465 3.76376376 0.00613965 3.87387387 0.00644433 3.98398398 0.00667432 4.09409409 0.00684144 4.20420420 0.00696793 4.31431431 0.00707710 4.42442442 0.00718563 4.53453453 0.00730003 4.64464464 0.00741700 4.75475475 0.00752596 4.86486486 0.00761265 4.97497497 0.00766324 5.08508509 0.00766881 5.19519520 0.00762858 5.30530531 0.00754996 5.41541542 0.00744500 5.52552553 0.00732603 5.63563564 0.00720321 5.74574575 0.00708480 5.85585586 0.00697781 5.96596597 0.00688745 6.07607608 0.00681543 6.18618619 0.00675844 6.29629630 0.00670754 6.40640641 0.00664908 6.51651652 0.00656771 6.62662663 0.00645092 6.73673674 0.00629284 6.84684685 0.00609491 6.95695696 0.00586373 7.06706707 0.00560838 7.17717718 0.00533930 7.28728729 0.00506815 7.39739740 0.00480718 7.50750751 0.00456755 7.61761762 0.00435764 7.72772773 0.00418263 7.83783784 0.00404500 7.94794795 0.00394526 8.05805806 0.00388231 8.16816817 0.00385365 8.27827828 0.00385581 8.38838839 0.00388507 8.49849850 0.00393829 8.60860861 0.00401304 8.71871872 0.00410725 8.82882883 0.00421892 8.93893894 0.00434628 9.04904905 0.00448797 9.15915916 0.00464196 9.26926927 0.00480351 9.37937938 0.00496369 9.48948949 0.00511011 9.59959960 0.00522950 9.70970971 0.00531050 9.81981982 0.00534595 9.92992993 0.00533456 10.04004004 0.00528187 10.15015015 0.00519938 10.26026026 0.00510148 10.37037037 0.00500122 10.48048048 0.00490707 10.59059059 0.00482214 10.70070070 0.00474550 10.81081081 0.00467514 10.92092092 0.00461079 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0.00324329 15.87587588 0.00316124 15.98598599 0.00308805 16.09609610 0.00302757 16.20620621 0.00298146 16.31631632 0.00295012 16.42642643 0.00293309 16.53653654 0.00292911 16.64664665 0.00293598 16.75675676 0.00295072 16.86686687 0.00296974 16.97697698 0.00298911 17.08708709 0.00300483 17.19719720 0.00301340 17.30730731 0.00301274 17.41741742 0.00300275 17.52752753 0.00298503 17.63763764 0.00296160 17.74774775 0.00293402 17.85785786 0.00290351 17.96796797 0.00287183 18.07807808 0.00284169 18.18818819 0.00281587 18.29829830 0.00279566 18.40840841 0.00277987 18.51851852 0.00276555 18.62862863 0.00275022 18.73873874 0.00273392 18.84884885 0.00271958 18.95895896 0.00271144 19.06906907 0.00271285 19.17917918 0.00272497 19.28928929 0.00274650 19.39939940 0.00277434 19.50950951 0.00280432 19.61961962 0.00283198 19.72972973 0.00285332 19.83983984 0.00286545 19.94994995 0.00286741 20.06006006 0.00286064 20.17017017 0.00284904 20.28028028 0.00283790 20.39039039 0.00283199 20.50050050 0.00283409 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XSpectra/examples/reference/NiO.scf.in0000644000700200004540000000165612053145631017161 0ustar marsamoscm &control calculation='scf', pseudo_dir = '/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/pseudo/', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', prefix='NiO', / &system ibrav = 5 , celldm(1) =9.67155, celldm(4)=0.8333333333, nat = 4 , ntyp = 3 , nspin=2, ecutwfc = 70.0, starting_magnetization(1)=1.0, starting_magnetization(2)=-1.0, nelec=48, nelup=24, neldw=24, nbnd=24, lda_plus_u=.true., Hubbard_U(1)=7.6, Hubbard_U(2)=7.6, / &electrons mixing_beta = 0.3, / ATOMIC_SPECIES Ni 58.6934 Ni_PBE_TM_2pj.UPF B 58.6934 Ni_PBE_TM_2pj.UPF O 15.9994 O_PBE_TM.UPF ATOMIC_POSITIONS crystal Ni 0.0000000000 0.0000000000 0.0000000000 B -.5000000000 1.5000000000 -.5000000000 O 0.7500000000 -.2500000000 -.2500000000 O -.7500000000 0.2500000000 0.2500000000 K_POINTS automatic 1 1 1 0 0 0 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XSpectra/examples/reference/diamond.xspectra.in0000644000700200004540000000106112053145631021153 0ustar marsamoscm &input_xspectra calculation='xanes_dipole', prefix='diamond', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', xniter=1000, xcheck_conv=50, xepsilon(1)=1.0, xepsilon(2)=0.0, xepsilon(3)=0.0, xiabs=1, x_save_file='diamond.xspectra.sav', ef_r=0.98011040, xerror=0.001, / &plot xnepoint=300, xgamma=0.8, xemin=-10.0, xemax=30.0, terminator=.true., cut_occ_states=.false., / &pseudos filecore='C.wfc', r_paw(1)=3.2, / &cut_occ / 4 4 4 1 1 1 XSpectra/examples/reference/diamond.scf.in0000644000700200004540000000120112053145631020071 0ustar marsamoscm &control calculation='scf', pseudo_dir = '/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/pseudo/', outdir='/home/gougouss/O-sesame-uspp-upload/examples/XSpectra_example/results/tmp/', prefix='diamond', / &system ibrav = 1, celldm(1) = 6.740256, nat=8, ntyp=2, nelec=32, nbnd=16, ecutwfc=40.0, / &electrons mixing_beta = 0.3, / ATOMIC_SPECIES Ch 12.0 C_PBE_TM_2pj.UPF C 12.0 C_PBE_TM_2pj.UPF ATOMIC_POSITIONS crystal Ch 0.0 0.0 0.0 C 0.0 0.5 0.5 C 0.5 0.0 0.5 C 0.5 0.5 0.0 C 0.75 0.75 0.25 C 0.75 0.25 0.75 C 0.25 0.75 0.75 C 0.25 0.25 0.25 K_POINTS automatic 4 4 4 0 0 0 XSpectra/examples/reference/Ni.wfc0000644000700200004540000030273412053145631016442 0ustar marsamoscm# number of core states 3 = 1 0; 2 0; 2 1; 3.25672e-05 1.10317934359E-02 3.29769e-05 1.11676108778E-02 3.33917e-05 1.13051004301E-02 3.38117e-05 1.14442826791E-02 3.4237e-05 1.15851765695E-02 3.46676e-05 1.17277991485E-02 3.51037e-05 1.18721726709E-02 3.55452e-05 1.20183184140E-02 3.59923e-05 1.21662581221E-02 3.64451e-05 1.23160138048E-02 3.69035e-05 1.24676077400E-02 3.73677e-05 1.26210624770E-02 3.78377e-05 1.27764008402E-02 3.83136e-05 1.29336459320E-02 3.87956e-05 1.30928211364E-02 3.92836e-05 1.32539501223E-02 3.97777e-05 1.34170568472E-02 4.0278e-05 1.35821655602E-02 4.07847e-05 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marsamoscmXSpectra/examples/pseudo/Ni_PBE_TM_2pj.UPF0000644000700200004540000217460512053145631017525 0ustar marsamoscm Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: anonymous Generation date: 9May2008 Ni 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2 1.1000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 3S 1 0 2.00 1.10000000000 1.10000000000 -9.60967416931 3P 2 1 6.00 1.10000000000 1.10000000000 -6.69549083496 3D 3 2 8.00 1.10000000000 1.10000000000 -2.08483093921 0 Version Number Ni Element NC Norm - Conserving pseudopotential F Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 18.00000000000 Z valence -336.28886246463 Total energy 0.000 0.000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1195 Number of points in mesh 3 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 3D 2 8.00 3.25672130555E-05 3.29768581668E-05 3.33916559792E-05 3.38116713058E-05 3.42369697748E-05 3.46676178400E-05 3.51036827910E-05 3.55452327639E-05 3.59923367517E-05 3.64450646154E-05 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Dal Corso (espresso distribution) Author: anonymous Generation date: 20Feb2007 O 0 The Pseudo was generated with a Non-Relativistic Calculation 1 1.4600000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.46000000000 1.46000000000 -1.75769829199 2P 2 1 4.00 1.46000000000 1.46000000000 -0.66426289276 0 Version Number O Element NC Norm - Conserving pseudopotential F Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 6.00000000000 Z valence -31.44859119840 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 1095 Number of points in mesh 2 1 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 1.13985245694E-04 1.15419003584E-04 1.16870795927E-04 1.18340849570E-04 1.19829394212E-04 1.21336662440E-04 1.22862889769E-04 1.24408314674E-04 1.25973178631E-04 1.27557726154E-04 1.29162204831E-04 1.30786865365E-04 1.32431961613E-04 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1.68011163126E-61 2.73978549644E-62 4.36636569797E-63 6.79865959329E-64 1.03394891165E-64 1.53539035095E-65 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 XSpectra/examples/pseudo/O_PBE_USPP.UPF0000644000700200004540000160306712053145631017047 0ustar marsamoscm Generated using Andrea Dal Corso code (rrkj3) Author: Andrea Dal Corso Generation date: unknown Info: O PBE 2s2 2p4 RRKJ3 US 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.40000000000 1.60000000000 0.00000000000 2S 1 0 0.00 1.40000000000 1.60000000000 0.00000000000 2P 2 1 4.00 1.40000000000 1.60000000000 0.00000000000 2P 2 1 0.00 1.40000000000 1.60000000000 0.00000000000 3D 3 2 -2.00 1.40000000000 1.40000000000 0.00000000000 0 Version Number O Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 6.00000000000 Z valence -31.39526325800 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1269 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 3.09844022083E-04 3.12958006275E-04 3.16103286529E-04 3.19280177374E-04 3.22488996503E-04 3.25730064801E-04 3.29003706377E-04 3.32310248597E-04 3.35650022119E-04 3.39023360923E-04 3.42430602346E-04 3.45872087114E-04 3.49348159380E-04 3.52859166752E-04 3.56405460335E-04 3.59987394761E-04 3.63605328227E-04 3.67259622528E-04 3.70950643098E-04 3.74678759041E-04 3.78444343172E-04 3.82247772053E-04 3.86089426030E-04 3.89969689271E-04 3.93888949806E-04 3.97847599564E-04 4.01846034413E-04 4.05884654201E-04 4.09963862793E-04 4.14084068112E-04 4.18245682184E-04 4.22449121172E-04 4.26694805424E-04 4.30983159513E-04 4.35314612276E-04 4.39689596864E-04 4.44108550778E-04 4.48571915916E-04 4.53080138621E-04 4.57633669716E-04 4.62232964560E-04 4.66878483086E-04 4.71570689849E-04 4.76310054074E-04 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8.31747339518E-03 8.48549064571E-03 8.65690135947E-03 8.83177360235E-03 9.01018212513E-03 9.19218917999E-03 9.37787219433E-03 9.56731171693E-03 9.76057112920E-03 9.95773927444E-03 1.01588859652E-02 1.03640990586E-02 1.05734549354E-02 1.07870399152E-02 1.10049402494E-02 1.12272397317E-02 1.14540320168E-02 1.16854054520E-02 1.19214476342E-02 1.21622662767E-02 1.24079415491E-02 1.26585811398E-02 1.29142821803E-02 1.31751508304E-02 1.34412878232E-02 1.37127976154E-02 1.39897968312E-02 1.42723866421E-02 1.45606839339E-02 1.48548059578E-02 1.51548721292E-02 1.54609899430E-02 1.57733000557E-02 1.60919128761E-02 1.64169596875E-02 1.67485763592E-02 1.70868881160E-02 1.74320320214E-02 1.77841498642E-02 1.81433799464E-02 1.85098603428E-02 1.88837459326E-02 1.92651863979E-02 1.96543248454E-02 2.00513251992E-02 2.04563434948E-02 2.08695432917E-02 2.12910825642E-02 2.17211905041E-02 2.21597959015E-02 2.26075720974E-02 2.30640911692E-02 2.35300539329E-02 2.40052053067E-02 2.44901632493E-02 2.49848622211E-02 2.54894739158E-02 2.60043204219E-02 2.65295918838E-02 2.70653358229E-02 2.76122306545E-02 2.81697136773E-02 2.87388802897E-02 2.93191753339E-02 2.99115071294E-02 3.05155799420E-02 3.11320131197E-02 3.17606962365E-02 3.24022291442E-02 3.30567243478E-02 3.37244339435E-02 3.44055238777E-02 3.51003305031E-02 3.58094645221E-02 3.65325256086E-02 3.72706123423E-02 3.80230547750E-02 3.87912625029E-02 3.95746335639E-02 4.03739999495E-02 4.11893766103E-02 4.20210781819E-02 4.28701058280E-02 4.37357013346E-02 4.46190831710E-02 4.55201507450E-02 4.64396619154E-02 4.73773704306E-02 4.83342536053E-02 4.93103441347E-02 5.03064653350E-02 5.13221591154E-02 5.23587550454E-02 5.34161808374E-02 5.44948746365E-02 5.55954453752E-02 5.67181828801E-02 5.78636632934E-02 5.90320750498E-02 6.02242998952E-02 6.14405977271E-02 6.26811336244E-02 6.39471210914E-02 6.52384520482E-02 6.65556214947E-02 6.79000433202E-02 6.92708853833E-02 7.06698923100E-02 7.20969020539E-02 7.35526110511E-02 7.50380719727E-02 7.65532184085E-02 7.80990995150E-02 7.96760840309E-02 8.12846271264E-02 8.29265759540E-02 8.46004013428E-02 8.63089318861E-02 8.80515674120E-02 8.98296707378E-02 9.16431779600E-02 9.34935170835E-02 9.53813453890E-02 9.73072168537E-02 9.92716610383E-02 1.01276149976E-01 1.03320890215E-01 1.05406586854E-01 1.07535262382E-01 1.09705868035E-01 1.11920622575E-01 1.14180572934E-01 1.16485430885E-01 1.18837028398E-01 1.21236223056E-01 1.23683547914E-01 1.26180461522E-01 1.28727561191E-01 1.31326202294E-01 1.33977270379E-01 1.36681875173E-01 1.39440493553E-01 1.42255481225E-01 1.45126868781E-01 1.48056274849E-01 1.51044587802E-01 1.54093303163E-01 1.57203526826E-01 1.60376419325E-01 1.63613385912E-01 1.66915308904E-01 1.70284333585E-01 1.73720814921E-01 1.77226649320E-01 1.80803638776E-01 1.84451890926E-01 1.88174655395E-01 1.91971513249E-01 1.95845743358E-01 1.99797528833E-01 2.03829127433E-01 2.07942037067E-01 2.12137703047E-01 2.16418116957E-01 2.20784516232E-01 2.25239145092E-01 2.29783540861E-01 2.34419206265E-01 2.39148589104E-01 2.43973096579E-01 2.48894834526E-01 2.53915584602E-01 2.59037798938E-01 2.64262781098E-01 2.69593262566E-01 2.75030958946E-01 2.80578214619E-01 2.86237205753E-01 2.92010053786E-01 2.97899199281E-01 3.03906830101E-01 3.10035520737E-01 3.16287448986E-01 3.22665210264E-01 3.29171425844E-01 3.35808582714E-01 3.42579174819E-01 3.49486042159E-01 3.56531940440E-01 3.63719540863E-01 3.71051669974E-01 3.78531394977E-01 3.86161404510E-01 3.93944989361E-01 4.01884962139E-01 4.09984770094E-01 4.18247123716E-01 4.26675886698E-01 4.35273821311E-01 4.44044699606E-01 4.52991741424E-01 4.62118585774E-01 4.71428900775E-01 4.80926050592E-01 4.90614054319E-01 5.00496715866E-01 5.10577710360E-01 5.20861137158E-01 5.31351010017E-01 5.42051500820E-01 5.52966687642E-01 5.64100924520E-01 5.75458560667E-01 5.87044124969E-01 5.98861921944E-01 6.10916885150E-01 6.23213432887E-01 6.35756593959E-01 6.48551208219E-01 6.61602109536E-01 6.74914733164E-01 6.88493900437E-01 7.02345140294E-01 7.16473761385E-01 7.30885300054E-01 7.45585360608E-01 7.60579586177E-01 7.75873925064E-01 7.91474222591E-01 8.07386564518E-01 8.23617135123E-01 8.40172185919E-01 8.57058157270E-01 8.74281597518E-01 8.91849102579E-01 9.09767534001E-01 9.28043743635E-01 9.46684828937E-01 9.65697964379E-01 9.85090372845E-01 1.00486971985E+00 1.02504338057E+00 1.04561925700E+00 1.06660513776E+00 1.08800913863E+00 1.10983942140E+00 1.13210428156E+00 1.15481231374E+00 1.17797211225E+00 1.20159251622E+00 1.22568252163E+00 1.25025126973E+00 1.27530809398E+00 1.30086248834E+00 1.32692415772E+00 1.35350285496E+00 1.38060874723E+00 1.40825193349E+00 1.43644290079E+00 1.46519218643E+00 1.49451061644E+00 1.52440910092E+00 1.55489894508E+00 1.58599137836E+00 1.61769809404E+00 1.65003084586E+00 1.68300160915E+00 1.71662266383E+00 1.75090636348E+00 1.78586538927E+00 1.82151263529E+00 1.85786112710E+00 1.89492425371E+00 1.93271553868E+00 1.97124873777E+00 2.01053792868E+00 2.05059727967E+00 2.09144137556E+00 2.13308491797E+00 2.17554285909E+00 2.21883048437E+00 2.26296327962E+00 2.30795690790E+00 2.35382743451E+00 2.40059109298E+00 2.44826437863E+00 2.49686404925E+00 2.54640715272E+00 2.59691100290E+00 2.64839311670E+00 2.70087136633E+00 2.75436380701E+00 2.80888884462E+00 2.86446508636E+00 2.92111144931E+00 2.97884711543E+00 3.03769151737E+00 3.09766437327E+00 3.15878570104E+00 3.22107569128E+00 3.28455494569E+00 3.34924418728E+00 3.41516451700E+00 3.48233720112E+00 3.55078386516E+00 3.62052629146E+00 3.69158659292E+00 3.76398705954E+00 3.83775031732E+00 3.91289912289E+00 3.98945651928E+00 4.06744580465E+00 4.14689041428E+00 4.22781405022E+00 4.31024061087E+00 4.39419415340E+00 4.47969894201E+00 4.56677939857E+00 4.65546009097E+00 4.74576574180E+00 4.83772119589E+00 4.93135139610E+00 5.02668139059E+00 5.12373630312E+00 5.22254129837E+00 5.32312158134E+00 5.42550236967E+00 5.52970887019E+00 5.63576620240E+00 5.74369950610E+00 5.85353372849E+00 5.96529374712E+00 6.07900423703E+00 6.19468970100E+00 6.31237436708E+00 6.43208221996E+00 6.55383688762E+00 6.67766163482E+00 6.80357931557E+00 6.93161230090E+00 7.06178243079E+00 7.19411096514E+00 7.32861851506E+00 7.46532497207E+00 7.60424945088E+00 7.74541020604E+00 7.88882455526E+00 8.03450880478E+00 8.18247817299E+00 8.33274665869E+00 8.48532699045E+00 8.64023052331E+00 8.79746709035E+00 8.95704494600E+00 9.11897060804E+00 9.28324875901E+00 9.44988211067E+00 9.61887125933E+00 9.79021455497E+00 9.96390795883E+00 1.01399448600E+01 1.03183159435E+01 1.04990090029E+01 1.06820087606E+01 1.08672966938E+01 1.10548508143E+01 1.12446455035E+01 1.14366512463E+01 1.16308344754E+01 1.18271572720E+01 1.20255771833E+01 1.22260469272E+01 1.24285141709E+01 1.26329212168E+01 1.28392047737E+01 1.30472956178E+01 1.32571183273E+01 1.34685909436E+01 1.36816246649E+01 1.38961235176E+01 1.41119839871E+01 1.43290946983E+01 1.45473360185E+01 1.47665797060E+01 1.49866885194E+01 1.52075158035E+01 1.54289051230E+01 1.56506898231E+01 1.58726926068E+01 1.60947251257E+01 1.63165875356E+01 1.65380680424E+01 1.67589424789E+01 1.69789738430E+01 1.71979118465E+01 1.74154924594E+01 1.76314374651E+01 1.78454540033E+01 1.80572341229E+01 1.82664543519E+01 1.84727752466E+01 1.86758410060E+01 1.88752790284E+01 1.90706995497E+01 1.92616952775E+01 1.94478410206E+01 1.96286934197E+01 1.98037906272E+01 1.99726520895E+01 2.01347783396E+01 2.02896508421E+01 2.04367318877E+01 2.05754645810E+01 2.07052728321E+01 2.08255614822E+01 2.09357164735E+01 2.10351051166E+01 2.11230764622E+01 2.11989617590E+01 2.12620750372E+01 2.13117138260E+01 2.13471599660E+01 2.13676806038E+01 2.13725293241E+01 2.13609474254E+01 2.13321654084E+01 2.12854046171E+01 2.12198790785E+01 2.11347975734E+01 2.10293659110E+01 2.09027894150E+01 2.07542756949E+01 2.05830376271E+01 2.03882966353E+01 2.01692862098E+01 1.99252557452E+01 1.96554746472E+01 1.93592367520E+01 1.90358650490E+01 1.86847167111E+01 1.83051884675E+01 1.78967222713E+01 1.74588112849E+01 1.69910062346E+01 1.64929220018E+01 1.59642445969E+01 1.54047383834E+01 1.48142536104E+01 1.41927342086E+01 1.35402258066E+01 1.28568840144E+01 1.21429828358E+01 1.13989232778E+01 1.06252420333E+01 9.82262021869E+00 8.99189213902E+00 8.13405393942E+00 7.25027215402E+00 6.34189199103E+00 5.41044534438E+00 4.45765835511E+00 3.48545844818E+00 2.49598072238E+00 1.49157355580E+00 4.74803248205E-01 -5.51542387131E-01 -1.58445175511E+00 -2.62068861183E+00 -3.65679289766E+00 -4.68908341062E+00 -5.71366258295E+00 -6.72642359869E+00 -7.72306009344E+00 -8.69907871323E+00 -9.64981478007E+00 -1.05704514081E+01 -1.14560422595E+01 -1.23015383398E+01 -1.31018190218E+01 -1.38517276432E+01 -1.45461119031E+01 -1.51798693057E+01 -1.57479978564E+01 -1.62456521667E+01 -1.66682050235E+01 -1.70113145040E+01 -1.72709964397E+01 -1.74437020827E+01 -1.75264005271E+01 -1.75166653057E+01 -1.74127643092E+01 -1.72137518963E+01 -1.69195616623E+01 -1.65310979742E+01 -1.60503237732E+01 -1.54803416179E+01 -1.48254641763E+01 -1.40912695042E+01 -1.32846354795E+01 -1.24137465253E+01 -1.14880643914E+01 -1.05182530736E+01 -9.51604606466E+00 -8.49404178344E+00 -7.46541042492E+00 -6.44349225765E+00 -5.44126374269E+00 -4.47064346591E+00 -3.54160479372E+00 -2.66105614591E+00 -1.83144283877E+00 -1.05275662009E+00 -3.35169824167E-01 3.07306619074E-01 8.59812985660E-01 1.30665763522E+00 1.63134308049E+00 1.81659958195E+00 1.84444773268E+00 1.69609121578E+00 1.35358844042E+00 7.84310129423E-01 9.34042353400E-02 -9.44140738031E-03 7.83490373166E-04 -2.43535300207E-04 -1.50352382887E-04 -1.68199365630E-04 -1.74554928874E-04 -1.81619329030E-04 -1.88186155070E-04 -1.94383210815E-04 -2.00206189198E-04 6 Number of nonzero Dij 1 1 9.59525296517E-01 1 2 -2.64711790879E+00 2 2 4.55137672493E+00 3 3 1.25561736448E+00 3 4 1.70238011803E+00 4 4 2.30001024705E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -1.02249591351E-01 Q_int -1.71522649031E-07 -1.74987635258E-07 -1.78522618803E-07 -1.82129013704E-07 -1.85808262566E-07 -1.89561837133E-07 -1.93391238881E-07 -1.97297999621E-07 -2.01283682104E-07 -2.05349880653E-07 -2.09498221798E-07 -2.13730364927E-07 -2.18048002950E-07 -2.22452862975E-07 -2.26946707000E-07 -2.31531332619E-07 -2.36208573739E-07 -2.40980301313E-07 -2.45848424091E-07 -2.50814889381E-07 -2.55881683831E-07 -2.61050834220E-07 -2.66324408270E-07 -2.71704515477E-07 -2.77193307948E-07 -2.82792981266E-07 -2.88505775368E-07 -2.94333975441E-07 -3.00279912836E-07 -3.06345965997E-07 -3.12534561420E-07 -3.18848174617E-07 -3.25289331107E-07 -3.31860607431E-07 -3.38564632176E-07 -3.45404087032E-07 -3.52381707862E-07 -3.59500285796E-07 -3.66762668349E-07 -3.74171760559E-07 -3.81730526149E-07 -3.89441988713E-07 -3.97309232927E-07 -4.05335405779E-07 -4.13523717830E-07 -4.21877444500E-07 -4.30399927375E-07 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 XSpectra/examples/pseudo/Ch_PBE_TM_2pj.UPF0000644000700200004540000144014612053145631017504 0ustar marsamoscm Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: anonymous Generation date: 28Jun2008 Ch 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1 1.5000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.50000000000 1.50000000000 -2.77317418941 2P 2 1 1.50 1.50000000000 1.50000000000 -2.15806905806 0 Version Number C Element NC Norm - Conserving pseudopotential F Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 5.00000000000 Z valence -16.77910101422 Total energy 0.000 0.000 Suggested cutoff for wfc and rho 1 Max angular momentum component 1073 Number of points in mesh 4 1 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 3S 0 0.00 2P 1 1.50 3P 1 0.00 1.51980327592E-04 1.53892004778E-04 1.55827727903E-04 1.57787799427E-04 1.59772525616E-04 1.61782216587E-04 1.63817186358E-04 1.65877752898E-04 1.67964238175E-04 1.70076968205E-04 1.72216273108E-04 1.74382487154E-04 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Dal Corso (espresso distribution) Author: anonymous Generation date: 17Jun2008 Si 0 The Pseudo was generated with a Non-Relativistic Calculation 2 2.0000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 3S 1 0 2.00 2.20000000000 2.40000000000 -1.08667413444 3S 1 0 0.00 1.40000000000 1.60000000000 -0.13600000000 3P 2 1 1.00 2.20000000000 2.40000000000 -0.55733275652 3P 2 1 0.00 2.20000000000 2.40000000000 -0.07100000000 3D 3 2 1.00 2.00000000000 2.00000000000 -0.04680250195 0 Version Number Si Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 4.00000000000 Z valence -6.98889112463 Total energy 18.372 249.156 Suggested cutoff for wfc and rho 2 Max angular momentum component 1141 Number of points in mesh 5 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 4S 0 0.00 3P 1 1.00 4P 1 0.00 3D 2 1.00 6.51344261110E-05 6.59537163335E-05 6.67833119583E-05 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-7.13082899094E+00 -7.28092661198E+00 -7.43330226976E+00 -7.58793950754E+00 -7.74481809063E+00 -7.90391365114E+00 -8.06519767090E+00 -8.22863690919E+00 -8.39419345484E+00 -8.56182423531E+00 -8.73148086261E+00 -8.90310931542E+00 -9.07664956690E+00 -9.25203541016E+00 -9.42919404053E+00 -9.60804576745E+00 -9.78850369562E+00 -9.97047338004E+00 -1.01538524250E+01 -1.03385302732E+01 -1.05243876789E+01 -1.07112965055E+01 -1.08991192253E+01 -1.10877086813E+01 -1.12769076113E+01 -1.14665484054E+01 -1.16564526186E+01 -1.18464307536E+01 -1.20362817827E+01 -1.22257929708E+01 -1.24147393808E+01 -1.26028837524E+01 -1.27899760595E+01 -1.29757533844E+01 -1.31599396140E+01 -1.33422453135E+01 -1.35223674459E+01 -1.36999894426E+01 -1.38747809812E+01 -1.40463981150E+01 -1.42144831658E+01 -1.43786650473E+01 -1.45385593137E+01 -1.46937685357E+01 -1.48438826471E+01 -1.49884794520E+01 -1.51271252149E+01 -1.52593754098E+01 -1.53847754906E+01 -1.55028620568E+01 -1.56131637931E+01 -1.57152029897E+01 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1.32937187256E+01 1.07830821103E+01 7.76489331253E+00 4.13293616305E+00 4.58360053075E-01 -4.54436613550E-02 4.50546739791E-03 -4.46690019161E-04 4.42867573903E-05 -4.39062906889E-06 4.35235630063E-07 -4.30625022596E-08 4.22316726848E-09 -2.07630488277E-10 -6.29387599596E-11 2.20 2.40 3P 6 Number of nonzero Dij 1 1 4.80044539008E-01 1 2 7.66543755615E-01 2 2 1.07394726927E+00 3 3 1.81939585915E-01 3 4 1.56650515445E-01 4 4 1.37270917351E-01 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -3.28603032071E-01 Q_int -3.68021659789E-09 -3.77338172439E-09 -3.86890533729E-09 -3.96684714194E-09 -4.06726835517E-09 -4.17023174350E-09 -4.27580166241E-09 -4.38404409652E-09 -4.49502670088E-09 -4.60881884322E-09 -4.72549164735E-09 -4.84511803756E-09 -4.96777278423E-09 -5.09353255058E-09 -5.22247594055E-09 -5.35468354795E-09 -5.49023800685E-09 -5.62922404319E-09 -5.77172852776E-09 -5.91784053050E-09 -6.06765137617E-09 -6.22125470143E-09 -6.37874651335E-09 -6.54022524943E-09 -6.70579183915E-09 -6.87554976700E-09 -7.04960513721E-09 -7.22806674006E-09 -7.41104611985E-09 -7.59865764464E-09 -7.79101857775E-09 -7.98824915102E-09 -8.19047263996E-09 -8.39781544085E-09 -8.61040714967E-09 -8.82838064315E-09 -9.05187216184E-09 -9.28102139518E-09 -9.51597156892E-09 -9.75686953454E-09 -1.00038658611E-08 -1.02571149294E-08 -1.05167750283E-08 -1.07830084537E-08 -1.10559816104E-08 -1.13358651153E-08 -1.16228339047E-08 -1.19170673435E-08 -1.22187493372E-08 -1.25280684468E-08 -1.28452180067E-08 -1.31703962459E-08 -1.35038064113E-08 -1.38456568950E-08 -1.41961613647E-08 -1.45555388972E-08 -1.49240141151E-08 -1.53018173273E-08 -1.56891846732E-08 -1.60863582699E-08 -1.64935863639E-08 -1.69111234859E-08 -1.73392306102E-08 -1.77781753178E-08 -1.82282319633E-08 -1.86896818467E-08 -1.91628133892E-08 -1.96479223134E-08 -2.01453118283E-08 -2.06552928182E-08 -2.11781840381E-08 -2.17143123118E-08 -2.22640127370E-08 -2.28276288944E-08 -2.34055130622E-08 -2.39980264369E-08 -2.46055393587E-08 -2.52284315427E-08 -2.58670923170E-08 -2.65219208651E-08 -2.71933264763E-08 -2.78817288009E-08 -2.85875581126E-08 -2.93112555777E-08 -3.00532735307E-08 -3.08140757568E-08 -3.15941377822E-08 -3.23939471709E-08 -3.32140038299E-08 -3.40548203210E-08 -3.49169221820E-08 -3.58008482545E-08 -3.67071510210E-08 -3.76363969502E-08 -3.85891668508E-08 -3.95660562351E-08 -4.05676756906E-08 -4.15946512619E-08 -4.26476248422E-08 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Dal Corso (espresso distribution) Author: anonymous Generation date: 3Apr2008 C 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1 1.5000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.50000000000 1.50000000000 -1.42411877197 2P 2 1 1.50 1.50000000000 1.50000000000 -0.78795211864 0 Version Number C Element NC Norm - Conserving pseudopotential F Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 4.00000000000 Z valence -10.44139757378 Total energy 0.000 0.000 Suggested cutoff for wfc and rho 1 Max angular momentum component 1073 Number of points in mesh 4 1 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 3S 0 0.00 2P 1 1.50 3P 1 0.00 1.51980327592E-04 1.53892004778E-04 1.55827727903E-04 1.57787799427E-04 1.59772525616E-04 1.61782216587E-04 1.63817186358E-04 1.65877752898E-04 1.67964238175E-04 1.70076968205E-04 1.72216273108E-04 1.74382487154E-04 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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 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 XSpectra/examples/run_example_NiO0000755000700200004540000001530012053145631016435 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi # function to test the exit status of a job . ../../examples/check_failure.sh $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests K-edge X-ray absorption spectra calculation" $ECHO # set the needed environment variables . ../../examples/environment_variables # required executables and pseudopotentials BIN_LIST="pw.x xspectra.x " PSEUDO_LIST="Ni_PBE_TM_2pj.UPF O_PBE_TM.UPF" PSEUDO_DIR="$EXAMPLE_DIR/pseudo" TMP_DIR="$EXAMPLE_DIR/results/tmp" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done # clean directory results rm -rf ./results/* for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" X_COMMAND="$PARA_PREFIX $BIN_DIR/xspectra.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running xspectra.x as: $X_COMMAND" $ECHO $ECHO $ECHO "WARNING : All these calculations are underconverged" $ECHO " (These are simple quick tests) " $ECHO $ECHO $ECHO $ECHO "###########################################" $ECHO "# NiO #" $ECHO "# Calculation of K-edge XAS without #" $ECHO "# a core-hole in the final state #" $ECHO "# #" $ECHO "# The parameters of this run are not #" $ECHO "# converged. To obtain converged #" $ECHO "# parameters see : #" $ECHO "# C. Gougoussis, M.Calandra, A. Seitsonen,#" $ECHO "# Ch. Brouder, A. Shukla, F. Mauri #" $ECHO "# Phys. Rev. B 79, 045118 (2009) #" $ECHO "###########################################" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # extracting core wavefunction $ECHO " extracting core wavefunction from pseudo...\c" ../../../XSpectra/tools/upf2plotcore.sh $PSEUDO_DIR/Ni_PBE_TM_2pj.UPF > ./Ni.wfc $ECHO " done" $ECHO "#" $ECHO "# self-consistent calculation for NiO." $ECHO "# Hubbard U is enabled" $ECHO "#" cat > NiO.scf.in << EOF &control calculation='scf', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/', prefix='NiO', / &system ibrav = 5 , celldm(1) =9.67155, celldm(4)=0.8333333333, nat = 4 , ntyp = 3 , nspin=2, ecutwfc = 70.0, starting_magnetization(1)=1.0, starting_magnetization(2)=-1.0, tot_magnetization = 0.0 nbnd=24, lda_plus_u=.true., Hubbard_U(1)=7.6, Hubbard_U(2)=7.6, / &electrons mixing_beta = 0.3, / ATOMIC_SPECIES Ni 58.6934 Ni_PBE_TM_2pj.UPF NiB 58.6934 Ni_PBE_TM_2pj.UPF O 15.9994 O_PBE_TM.UPF ATOMIC_POSITIONS crystal Ni 0.0000000000 0.0000000000 0.0000000000 NiB -.5000000000 1.5000000000 -.5000000000 O 0.7500000000 -.2500000000 -.2500000000 O -.7500000000 0.2500000000 0.2500000000 K_POINTS automatic 1 1 1 0 0 0 EOF $ECHO " running pw.x for NiO ...\c" $PW_COMMAND < NiO.scf.in > NiO.scf.out check_failure $? $ECHO " done" $ECHO "#" $ECHO "# xanes calculations" $ECHO "# cutting occupied states " $ECHO "#" $ECHO "# x-ray absorption spectrum calculation" $ECHO "# dipolar part" $ECHO "#" cat > NiO.xspectra_dip.in << EOF &input_xspectra calculation='xanes_dipole', prefix='NiO', outdir='$TMP_DIR/', xniter=1000, xcheck_conv=50, xepsilon(1)=1.0, xepsilon(2)=0.0, xepsilon(3)=0.0, xiabs=1, x_save_file='NiO.xspectra_dip.sav', ef_r=1.01439527, xerror=0.001, / &plot xnepoint=300, xgamma=0.8, xemin=-10.0, xemax=20.0, terminator=.true., cut_occ_states=.true., / &pseudos filecore='Ni.wfc', r_paw(1)=1.5, / &cut_occ cut_desmooth=0.1, / 2 2 2 0 0 0 EOF $ECHO " running xspectra.x ...\c" $X_COMMAND < NiO.xspectra_dip.in > NiO.xspectra_dip.out check_failure $? mv xanes.dat NiO.xspectra_dip.dat $ECHO " done" $ECHO "#" $ECHO "# no we calculate again the cross" $ECHO "# section from the .sav file" $ECHO "# with a different broadening" $ECHO "# without need of performing a new lanczos" $ECHO "#" cat > NiO.xspectra_dip_replot.in << EOF &input_xspectra calculation='xanes_dipole', prefix='NiO', outdir='$TMP_DIR/', xonly_plot=.true., xniter=1000, xcheck_conv=50, xepsilon(1)=1.0, xepsilon(2)=0.0, xepsilon(3)=0.0, xiabs=1, x_save_file='NiO.xspectra_dip.sav', ef_r=1.01439527, xerror=0.001, / &plot xnepoint=300, xgamma=1.5, xemin=-10.0, xemax=20.0, terminator=.true., cut_occ_states=.true., / &pseudos filecore='Ni.wfc', r_paw(1)=1.5, / &cut_occ cut_desmooth=0.1, / 2 2 2 0 0 0 EOF $ECHO " running xspectra.x ...\c" $X_COMMAND < NiO.xspectra_dip_replot.in > NiO.xspectra_dip_replot.out check_failure $? mv xanes.dat NiO.xspectra_dip_replot.dat $ECHO " done" $ECHO "# " $ECHO "# quadrupolar part" $ECHO "#" cat > NiO.xspectra_qua.in << EOF &input_xspectra calculation='xanes_quadrupole', prefix='NiO', outdir='$TMP_DIR/', xniter=1000, xcheck_conv=50, xepsilon(1)=1.0, xepsilon(2)=-1.0, xepsilon(3)=0.0, xkvec(1)=1.0, xkvec(2)=1.0, xkvec(3)=-1.0, xiabs=1, x_save_file='NiO.xspectra_qua.sav', ef_r=1.01439527, xerror=0.001, / &plot xnepoint=300, xgamma=0.8, xemin=-10.0, xemax=20.0, terminator=.true., cut_occ_states=.true., / &pseudos filecore='Ni.wfc', r_paw(2)=1.5, / &cut_occ cut_desmooth=0.1, / 2 2 2 0 0 0 EOF $ECHO " running xspectra.x ...\c" $X_COMMAND < NiO.xspectra_qua.in > NiO.xspectra_qua.out check_failure $? mv xanes.dat NiO.xspectra_qua.dat # this is the cross section $ECHO " done" exit # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" XSpectra/examples/run_example_diamond0000755000700200004540000002056612053145631017375 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi # function to test the exit status of a job . ../../examples/check_failure.sh $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests K-edge X-ray absorption spectra calculation" $ECHO # set the needed environment variables . ../../examples/environment_variables # required executables and pseudopotentials BIN_LIST="pw.x xspectra.x " PSEUDO_LIST="Ch_PBE_TM_2pj.UPF C_PBE_TM_2pj.UPF " PSEUDO_DIR="$EXAMPLE_DIR/pseudo" # TMP_DIR="$EXAMPLE_DIR/results/tmp" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done # clean directory results rm -rf ./results/* for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # clean directory results rm -rf ./results/* # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" !exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" X_COMMAND="$PARA_PREFIX $BIN_DIR/xspectra.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running xspectra.x as: $X_COMMAND" $ECHO $ECHO $ECHO "WARNING : All these calculations are underconverged" $ECHO " (These are simple quick tests) " $ECHO $ECHO $ECHO $ECHO " #################################################" $ECHO " # diamond with no core-hole in the final state #" $ECHO " #################################################" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # extracting core wavefunction $ECHO " extracting core wavefunction from pseudo...\c" ../../../XSpectra/tools/upf2plotcore.sh $PSEUDO_DIR/C_PBE_TM_2pj.UPF > ./C.wfc $ECHO " done" $ECHO "#" $ECHO "# self-consistent calculation . " $ECHO "# " cat > diamond.scf.in << EOF &control calculation='scf', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/', prefix='diamond', / &system ibrav = 1, celldm(1) = 6.740256, nat=8, ntyp=2, nbnd=16, ecutwfc=40.0, / &electrons mixing_beta = 0.3, / ATOMIC_SPECIES C_h 12.0 C_PBE_TM_2pj.UPF C 12.0 C_PBE_TM_2pj.UPF ATOMIC_POSITIONS crystal C_h 0.0 0.0 0.0 C 0.0 0.5 0.5 C 0.5 0.0 0.5 C 0.5 0.5 0.0 C 0.75 0.75 0.25 C 0.75 0.25 0.75 C 0.25 0.75 0.75 C 0.25 0.25 0.25 K_POINTS automatic 4 4 4 0 0 0 EOF $ECHO " running pw.x for diamond...\c" $PW_COMMAND < diamond.scf.in > diamond.scf.out check_failure $? $ECHO " done" $ECHO " #" $ECHO "# x-ray absorption spectrum calculation" $ECHO "# Fermi level calculation" $ECHO "# " cat > diamond.xspectra_fermi.in << EOF &input_xspectra calculation='fermi_level', prefix='diamond', outdir='$TMP_DIR/', xread_wf=.true., / &plot / &pseudos filecore='C.wfc', / &cut_occ / 4 4 4 0 0 0 EOF $ECHO " running xspectra.x ...\c" $X_COMMAND < diamond.xspectra_fermi.in > diamond.xspectra_fermi.out check_failure $? $ECHO " done" FERMI_LEVEL=`grep '>>' diamond.xspectra_fermi.out |awk '{print $6}'` $ECHO "Fermi Level is " ${FERMI_LEVEL} $ECHO " # " $ECHO " # x-ray absorption spectrum calculation " $ECHO " # including occupied states " $ECHO " # " cat > diamond.xspectra.in << EOF &input_xspectra calculation='xanes_dipole', prefix='diamond', outdir='$TMP_DIR/', xniter=1000, xcheck_conv=50, xepsilon(1)=1.0, xepsilon(2)=0.0, xepsilon(3)=0.0, xiabs=1, x_save_file='diamond.xspectra.sav', ef_r=${FERMI_LEVEL}, xerror=0.001, / &plot xnepoint=300, xgamma=0.8, xemin=-10.0, xemax=30.0, terminator=.true., cut_occ_states=.false., / &pseudos filecore='C.wfc', r_paw(1)=3.2, / &cut_occ / 4 4 4 1 1 1 EOF $ECHO " running xspectra.x ...\c" $X_COMMAND < diamond.xspectra.in > diamond.xspectra.out check_failure $? mv xanes.dat diamond.xspectra.dat # this is the xanes cross section $ECHO " done" $ECHO " # " $ECHO " # x-ray absorption spectrum calculation " $ECHO " # cutting occupied states and reading " $ECHO " # save file already calculated in previous" $ECHO " # run" $ECHO " # " cat > diamond.xspectra_replot.in << EOF &input_xspectra calculation='xanes_dipole', prefix='diamond', outdir='$TMP_DIR/', xonly_plot=.true., xniter=1000, xcheck_conv=50, xepsilon(1)=1.0, xepsilon(2)=0.0, xepsilon(3)=0.0, xiabs=1, x_save_file='diamond.xspectra.sav', ef_r=${FERMI_LEVEL}, xerror=0.001, / &plot xnepoint=1000, xgamma=0.8, xemin=-10.0, xemax=30.0, terminator=.true., cut_occ_states=.true., / &pseudos filecore='C.wfc', r_paw(1)=3.2, / &cut_occ cut_desmooth=0.1, cut_stepl=0.01, / 4 4 4 1 1 1 EOF $ECHO " running xspectra.x ...\c" $X_COMMAND < diamond.xspectra_replot.in > diamond.xspectra_replot.out check_failure $? mv xanes.dat diamond.xspectra_replot.dat # this is the xanes cross section $ECHO "done" $ECHO " ###########################################" $ECHO " #diamond with core hole in the final state#" $ECHO " ###########################################" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # extracting core wavefunction $ECHO " extracting core wavefunction from pseudo...\c" ../../../XSpectra/tools/upf2plotcore.sh $PSEUDO_DIR/C_PBE_TM_2pj.UPF > ./C.wfc $ECHO " done" # # self-consistent calculation for diamond with core hole. # cat > diamondh.scf.in << EOF &control calculation='scf', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/', prefix='diamondh', / &system ibrav = 1, celldm(1) = 6.740256, nat=8, ntyp=2, nbnd=16, tot_charge=+1.0, ecutwfc=40.0, / &electrons mixing_beta = 0.3, / ATOMIC_SPECIES C_h 12.0 Ch_PBE_TM_2pj.UPF C 12.0 C_PBE_TM_2pj.UPF ATOMIC_POSITIONS crystal C_h 0.0 0.0 0.0 C 0.0 0.5 0.5 C 0.5 0.0 0.5 C 0.5 0.5 0.0 C 0.75 0.75 0.25 C 0.75 0.25 0.75 C 0.25 0.75 0.75 C 0.25 0.25 0.25 K_POINTS automatic 4 4 4 0 0 0 EOF $ECHO " running pw.x for diamond with core hole...\c" $PW_COMMAND < diamondh.scf.in > diamondh.scf.out check_failure $? $ECHO " done" $ECHO " #" $ECHO "# x-ray absorption spectrum calculation" $ECHO "# Fermi level calculation with core-hole" $ECHO "# " cat > diamondh.xspectra_fermi.in << EOF &input_xspectra calculation='fermi_level', prefix='diamondh', outdir='$TMP_DIR/', xread_wf=.true., / &plot / &pseudos filecore='C.wfc', / &cut_occ / 4 4 4 0 0 0 EOF $ECHO " running xspectra.x ...\c" $X_COMMAND < diamondh.xspectra_fermi.in > diamondh.xspectra_fermi.out check_failure $? $ECHO " done" FERMI_LEVEL=`grep '>>' diamondh.xspectra_fermi.out |awk '{print $6}'` $ECHO "Fermi Level is " ${FERMI_LEVEL} $ECHO "# " $ECHO "# x-ray absorption spectrum calculation" $ECHO "# cutting occupied states at " ${FERMI_LEVEL} $ECHO "# " cat > diamondh.xspectra.in << EOF &input_xspectra calculation='xanes_dipole', prefix='diamondh', outdir='$TMP_DIR/', xonly_plot=.false., xniter=1000, xcheck_conv=10, xepsilon(1)=1.0, xepsilon(2)=0.0, xepsilon(3)=0.0, xiabs=1, x_save_file='diamondh.xspectra.sav', ef_r=${FERMI_LEVEL}, xerror=0.001, / &plot xnepoint=1000, xgamma=0.8, xemin=-10.0, xemax=30.0, terminator=.true., cut_occ_states=.true., / &pseudos filecore='C.wfc', r_paw(1)=3.2, / &cut_occ cut_desmooth=0.1, cut_stepl=0.01, / 4 4 4 1 1 1 EOF $ECHO " running xspectra.x ...\c" $X_COMMAND < diamondh.xspectra.in > diamondh.xspectra.out check_failure $? mv xanes.dat diamondh.xspectra.dat $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" XSpectra/examples/run_example_SiO2_USPP0000755000700200004540000002137312053145631017402 0ustar marsamoscm#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi # function to test the exit status of a job . ../../examples/check_failure.sh $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests K-edge X-ray absorption spectra calculation" $ECHO # set the needed environment variables . ../../examples/environment_variables # required executables and pseudopotentials BIN_LIST="pw.x xspectra.x " PSEUDO_LIST="Si_PBE_USPP.UPF O_PBE_USPP.UPF" PSEUDO_DIR="$EXAMPLE_DIR/pseudo" TMP_DIR="$EXAMPLE_DIR/results/tmp" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done # clean directory results rm -rf ./results/* for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" X_COMMAND="$PARA_PREFIX $BIN_DIR/xspectra.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running xspectra.x as: $X_COMMAND" $ECHO $ECHO $ECHO "WARNING : All these calculations are underconverged" $ECHO " (These are simple quick tests) " $ECHO $ECHO $ECHO $ECHO "###########################################" $ECHO "# SiO2 #" $ECHO "# Calculation of K-edge XAS without #" $ECHO "# a core-hole in the final state #" $ECHO "# #" $ECHO "# The parameters of this run are not #" $ECHO "# converged. To obtain converged #" $ECHO "# parameters see : #" $ECHO "# C. Gougoussis, M.Calandra, #" $ECHO "# A. Seitsonen, F. Mauri #" $ECHO "# Phys. Rev. B 80, 075102 (2009) #" $ECHO "###########################################" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # extracting core wavefunction $ECHO " extracting core wavefunction from pseudo...\c" ../../../XSpectra/tools/upf2plotcore.sh $PSEUDO_DIR/Si_PBE_USPP.UPF > ./Si.wfc $ECHO " done" $ECHO "#" $ECHO "# self-consistent calculation for SiO2." $ECHO "# Ultrasoft pseudopotentials are being used " $ECHO "#" cat > SiO2.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/', prefix='SiO2', verbosity = 'high', wf_collect=.true., &end &system ibrav = 4 , celldm(1)=9.28630318961333, celldm(3)=1.10010, nat = 9 , ntyp = 3 , nspin=1, ecutwfc = 20.0, ecutrho = 150.0, nbnd=30, smearing='mp', occupations='smearing', degauss=0.03, &end &electrons diagonalization='david', conv_thr = 1.d-9, mixing_mode = 'plain', mixing_beta = 0.3, &end ATOMIC_SPECIES Sih 28.086 Si_PBE_USPP.UPF Si 28.086 Si_PBE_USPP.UPF O 15.9994 O_PBE_USPP.UPF ATOMIC_POSITIONS crystal Sih 0.47000000000000 0.000000000000 0.00000000000000 Si 0.00000000000000 0.47000000000000 0.6666666666666666 Si -0.47000000000000 -0.47000000000000 0.333333333333333 O 0.4131000000000000 0.267700000000000 0.11890000000000 O 0.267700000000000 0.4131000000000000 .54776666666666666666 O -0.267700000000000 0.1454000000000000 .78556666666666666666 O -0.4131000000000000 -0.1454000000000000 .21443333333333333333 O -0.1454000000000000 -0.4131000000000000 .45223333333333333333 O 0.1454000000000000 -0.267700000000000 -0.11890000000000 K_POINTS automatic 2 2 2 0 0 0 EOF $ECHO " running pw.x for SiO2 ...\c" $PW_COMMAND < SiO2.scf.in > SiO2.scf.out check_failure $? $ECHO " done" $ECHO "#" $ECHO "# xanes calculations : Si K-edge" $ECHO "# ultrasoft pseudopotentials are being used" $ECHO "# cutting occupied states " $ECHO "#" $ECHO "# x-ray absorption spectrum calculation" $ECHO "# dipolar part" $ECHO "#" $ECHO "# epsilon in the plane direction" cat > SiO2.xspectra_dip_plane.in << EOF &input_xspectra calculation='xanes_dipole' prefix='SiO2', outdir='$TMP_DIR/', xonly_plot=.false., xniter=2000, xcheck_conv=50, xepsilon(1)=1.0, xepsilon(2)=1.0, xepsilon(3)=0.0, xiabs=1, x_save_file='SiO2.xspectra_dip_plane.sav', xread_wf=.false., ef_r=0.60294618180436781, xerror=0.001, wf_collect=.true., / &plot xnepoint=1000, xgamma=0.8, xemin=-10.0, xemax=100.0, terminator=.true., cut_occ_states=.true., &end &pseudos filecore='Si.wfc', r_paw(1)=2.4, &end &cut_occ cut_desmooth=0.1, &end 3 3 3 0 0 0 EOF $ECHO " running xspectra.x ...\c" $X_COMMAND < SiO2.xspectra_dip_plane.in > SiO2.xspectra_dip_plane.out check_failure $? mv xanes.dat SiO2.xspectra_dip_plane.dat $ECHO " done" $ECHO "#" $ECHO "# epsilon in the c axis direction" cat > SiO2.xspectra_dip_c.in << EOF &input_xspectra calculation='xanes_dipole' prefix='SiO2', outdir='$TMP_DIR/', xonly_plot=.false., xniter=2000, xcheck_conv=50, xepsilon(1)=0.0, xepsilon(2)=0.0, xepsilon(3)=1.0, xiabs=1, x_save_file='SiO2.xspectra_dip_c.sav', xread_wf=.false., ef_r=0.60294618180436781, xerror=0.001, wf_collect=.true., / &plot xnepoint=1000, xgamma=0.8, xemin=-10.0, xemax=100.0, terminator=.true., cut_occ_states=.true., &end &pseudos filecore='Si.wfc', r_paw(1)=2.4, &end &cut_occ cut_desmooth=0.1, &end 3 3 3 0 0 0 EOF $ECHO " running xspectra.x ...\c" $X_COMMAND < SiO2.xspectra_dip_c.in > SiO2.xspectra_dip_c.out check_failure $? mv xanes.dat SiO2.xspectra_dip_c.dat $ECHO " done" $ECHO "#" $ECHO "# example of the restart mode" $ECHO "# a time limit is put is the first calculation" $ECHO "# so that it is not finished at the end of the time" $ECHO "# then one can restart the calculation of the coefficients" $ECHO "# of the continued fraction" $ECHO "#" $ECHO "# calculation 1 : not finished" cat > SiO2.xspectra_dip_restart_1.in << EOF &input_xspectra calculation='xanes_dipole' prefix='SiO2', outdir='$TMP_DIR/', xonly_plot=.false., xniter=2000, xcheck_conv=50, xepsilon(1)=0.0, xepsilon(2)=0.0, xepsilon(3)=1.0, xiabs=1, x_save_file='SiO2.xspectra_dip_restart_1.sav', xread_wf=.false., ef_r=0.60294618180436781, xerror=0.001, wf_collect=.true., time_limit=10, / &plot xnepoint=1000, xgamma=0.8, xemin=-10.0, xemax=100.0, terminator=.true., cut_occ_states=.true., &end &pseudos filecore='Si.wfc', r_paw(1)=2.4, &end &cut_occ cut_desmooth=0.1, &end 3 3 3 0 0 0 EOF $ECHO " running xspectra.x ...\c" $X_COMMAND < SiO2.xspectra_dip_restart_1.in > SiO2.xspectra_dip_restart_1.out check_failure $? $ECHO " done" $ECHO "#" $ECHO "# calculation 2 : finishing the first calculation" $ECHO "# the result should be identical to SiO2.xspectra_dip_c.dat" $ECHO "# copy SiO2.xspectra_dip_restart_1.sav to SiO2.xspectra_dip_restart_2.sav" cp SiO2.xspectra_dip_restart_1.sav SiO2.xspectra_dip_restart_2.sav cat > SiO2.xspectra_dip_restart_2.in << EOF &input_xspectra calculation='xanes_dipole' prefix='SiO2', outdir='$TMP_DIR/', xonly_plot=.false., xniter=2000, xcheck_conv=50, xepsilon(1)=0.0, xepsilon(2)=0.0, xepsilon(3)=1.0, xiabs=1, x_save_file='SiO2.xspectra_dip_restart_2.sav', xread_wf=.false., ef_r=0.60294618180436781, xerror=0.001, wf_collect=.true., restart_mode='restart', / &plot xnepoint=1000, xgamma=0.8, xemin=-10.0, xemax=100.0, terminator=.true., cut_occ_states=.true., &end &pseudos filecore='Si.wfc', r_paw(1)=2.4, &end &cut_occ cut_desmooth=0.1, &end 3 3 3 0 0 0 EOF $ECHO " running xspectra.x ...\c" $X_COMMAND < SiO2.xspectra_dip_restart_2.in > SiO2.xspectra_dip_restart_2.out check_failure $? mv xanes.dat SiO2.xspectra_dip_restart_2.dat $ECHO " done" $ECHO "# SiO2.xspectra_dip_restart_1.sav is not complete" $ECHO "# SiO2.xspectra_dip_restart_2.sav should be complete" XSpectra/Makefile0000644000700200004540000000054612053145631013253 0ustar marsamoscm# Makefile for XSpectra # Adapted from TDDFPT main Makefile default: all all: if test -d src ; then \ ( cd src ; if test "$(MAKE)" = "" ; then make $(MFLAGS) $@; \ else $(MAKE) $(MFLAGS) $@ ; fi ) ; fi ; \ clean : if test -d src ; then \ ( cd src ; if test "$(MAKE)" = "" ; then make clean ; \ else $(MAKE) clean ; fi ) ; fi ;\ distclean: clean XSpectra/src/0000755000700200004540000000000012053440276012400 5ustar marsamoscmXSpectra/src/mygetK.f900000644000700200004540000000656512053145630014170 0ustar marsamoscm ! initializes seuilK ! Compile par Gwyn Williams, ! http://xray.uu.se/hypertext/EBindEnergies.html function mygetK(sym) use kinds, ONLY : dp implicit none real(dp) :: mygetK character(len=2), intent(in) :: sym ! seuilK: a table with all the energies of K edges of the atoms in eV type seuilK character(len=2) :: name real(dp) :: Kenergy end type seuilK integer, parameter :: Size_tab = 92 type(seuilK), parameter :: seuilK_tab(Size_tab) = (/ & seuilK('H', 13.6), seuilK('He', 24.6),seuilK('Li', 54.7),& seuilK('Be', 111.5),seuilK('B', 188.0),&!5 seuilK('C', 284.2), seuilK('N', 409.9),seuilK('O', 543.1),& seuilK('F', 696.7), seuilK('Ne', 870.2),&! 10 seuilK('Na', 1070.8),seuilK('Mg', 1303.0),seuilK('Al', 1559.0),& seuilK('Si', 1839.0),seuilK('P', 2145.5),&! 15 seuilK('S', 2472.0), seuilK('Cl', 2822.4),seuilK('Ar', 3205.9),& seuilK('K', 3608.4), seuilK('Ca', 4038.5),&! 20 seuilK('Sc', 4492.0),seuilK('Ti', 4966.0),seuilK('V', 5465.0),& seuilK('Cr', 5989.0),seuilK('Mn', 6539.0),&! 25 seuilK('Fe', 7112.0),seuilK('Co', 7709.0),seuilK('Ni', 8333.0),& seuilK('Cu', 8979.0),seuilK('Zn', 9659.0),&! 30 seuilK('Ga', 10367.0),seuilK('Ge', 11103.0),seuilK('As', 11867.0),& seuilK('Se', 12658.0),seuilK('Br', 13474.0),&! 35 seuilK('Kr', 14326.0),seuilK('Rb', 15200.0),seuilK('Sr', 16105.0),& seuilK('Y', 17038.0), seuilK('Zr', 17998.0),&! 40 seuilK('Nb', 18986.0),seuilK('Mo', 20000.0),seuilK('Tc', 21044.0),& seuilK('Ru', 22117.0),seuilK('Rh', 23220.0),&! 45 seuilK('Pd', 24350.0),seuilK('Ag', 25514.0),seuilK('Cd', 26711.0),& seuilK('In', 27940.0),seuilK('Sn', 29200.0),&! 50 seuilK('Sb', 30491.0),seuilK('Te', 31814.0),seuilK('I', 33169.0),& seuilK('Xe', 34561.0),seuilK('Cs', 35985.0),&! 55 seuilK('Ba', 37441.0),seuilK('La', 38925.0),seuilK('Ce', 40443.0),& seuilK('Pr', 41991.0),seuilK('Nd', 43569.0),&! 60 seuilK('Pm', 45184.0),seuilK('Sm', 46834.0),seuilK('Eu', 48519.0),& seuilK('Gd', 50239.0),seuilK('Tb', 51996.0),&! 65 seuilK('Dy', 53789.0),seuilK('Ho', 55618.0),seuilK('Er', 57486.0),& seuilK('Tm', 59390.0),seuilK('Yb', 61332.0),&! 70 seuilK('Lu', 63314.0),seuilK('Hf', 65351.0),seuilK('Ta', 67416.0),& seuilK('W', 69525.0), seuilK('Re', 71676.0),&! 75 seuilK('Os', 73871.0),seuilK('Ir', 76111.0),seuilK('Pt', 78395.0),& seuilK('Au', 80725.0),seuilK('Hg', 83102.0),&! 80 seuilK('Tl', 85530.0),seuilK('Pb', 88005.0),seuilK('Bi', 90526.0),& seuilK('Po', 93105.0),seuilK('At', 95730.0),&! 85 seuilK('Rn', 98404.0),seuilK('Fr',101137.0),seuilK('Ra',103922.0),& seuilK('Ac',106755.0),seuilK('Th',109651.0),&! 90 seuilK('Pa',112601.0),seuilK('U',115606.0) /) character(len=2) :: sym1 integer :: i do i = 1, Size_tab !------------------------------------------------------------------------------- ! paranoid comparison, should prevent any problem with spaces !----------------------------------------------------------------- sym1 = trim(adjustl(seuilK_tab(i)%name)) if ( trim(adjustl(sym)) == sym1 ) then mygetK = seuilK_tab(i)%Kenergy return end if end do write(*,'(A)') 'Could not find element >'//trim(adjustl(sym))// & '< in the table of K edge energies!' stop end function mygetK XSpectra/src/init_xspectra_ldau.f900000644000700200004540000001632212053145630016601 0ustar marsamoscm!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ! this initializes som variables for DFT+U calculation, ! espescially atomic wfc !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% subroutine init_xanes_ldau USE ldaU, ONLY : lda_plus_u, Hubbard_U, Hubbard_l, & Hubbard_alpha, Hubbard_lmax, U_projection USE basis, only : natomwfc USE xspectra, only : xread_wf, U_projection_type use wvfct, ONLY : npwx,nbndx,nbnd,npw USE io_global, ONLY : ionode, ionode_id, stdout USE ions_base, ONLY : nat, ntyp => nsp USE lsda_mod, ONLY : lsda, nspin USE uspp_param, ONLY : upf implicit none logical :: exst, opnd integer :: ldim, nt INTEGER :: set_Hubbard_l call init_at_1 Hubbard_lmax = -1 ! DO nt = 1, ntyp ! IF ( Hubbard_U(nt) /= 0.D0 .OR. Hubbard_alpha(nt) /= 0.D0 ) THEN ! Hubbard_l(nt) = set_Hubbard_l( upf(nt)%psd ) ! Hubbard_lmax = MAX( Hubbard_lmax, Hubbard_l(nt) ) ! WRITE( UNIT = stdout, & FMT = * ) ' HUBBARD L FOR TYPE ',upf(nt)%psd,' IS ', Hubbard_l(nt) ! END IF ! END DO ! WRITE( UNIT = stdout, & FMT = * ) ' MAXIMUM HUBBARD L IS ', Hubbard_lmax ! IF ( Hubbard_lmax == -1 ) & CALL errore( 'setup', & & 'lda_plus_u calculation but Hubbard_l not set', 1 ) ldim = 2 * Hubbard_lmax + 1 U_projection=U_projection_type end subroutine init_xanes_ldau ! Here is a slightly modified version of orthoatwfc, for a ! selected k-point and without writing the result ! modified by CG ! ! Copyright (C) 2001-2007 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 init_xanes_ldau_2(ik) !----------------------------------------------------------------------- ! ! This routine is meant to orthogonalize all the atomic wfcs. This is ! useful when we want to compute the occupation of the atomic orbitals ! in order to make lda+U calculations ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE io_files, ONLY : iunat, iunsat, nwordatwfc, iunigk, diropn USE ions_base, ONLY : nat USE basis, ONLY : natomwfc USE klist, ONLY : nks, xk, ngk USE ldaU, ONLY : swfcatom, U_projection USE wvfct, ONLY : npwx, npw, igk USE uspp, ONLY : nkb, vkb USE becmod, ONLY : allocate_bec_type, deallocate_bec_type, becp, calbec USE control_flags, ONLY : gamma_only USE noncollin_module, ONLY : noncolin, npol USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum ! IMPLICIT NONE ! ! INTEGER :: ik, ibnd, info, i, j, k, na, nb, nt, isym, n, ntemp, m, & l, lm, ltot, ntot, ipol ! the k point under consideration ! counter on bands REAL(DP) :: t0, scnds ! cpu time spent LOGICAL :: orthogonalize_wfc COMPLEX(DP) :: temp, t (5) COMPLEX(DP) , ALLOCATABLE :: wfcatom (:,:), work (:,:), overlap (:,:) REAL(DP) , ALLOCATABLE :: e (:) LOGICAL :: opnd, exst t0 = scnds () IF (noncolin) THEN ALLOCATE (wfcatom( npwx*npol, natomwfc)) ELSE ALLOCATE (wfcatom( npwx, natomwfc)) END IF ALLOCATE (overlap( natomwfc , natomwfc)) ALLOCATE (work ( natomwfc , natomwfc)) ALLOCATE (e ( natomwfc)) IF (U_projection=="file") THEN WRITE( stdout,*) 'LDA+U Projector read from file ' nwordatwfc=2*npwx*natomwfc*npol CALL diropn( iunsat, 'satwfc', nwordatwfc, exst ) CALL davcio( swfcatom, nwordatwfc, iunsat, ik, -1 ) INQUIRE( UNIT = iunsat, OPENED = opnd ) IF ( opnd ) CLOSE( UNIT = iunsat, STATUS = 'KEEP' ) RETURN END IF IF (U_projection=="atomic") THEN orthogonalize_wfc = .FALSE. WRITE( stdout,*) 'Atomic wfc used for LDA+U Projector are NOT orthogonalized' ELSE IF (U_projection=="ortho-atomic") THEN orthogonalize_wfc = .TRUE. WRITE( stdout,*) 'Atomic wfc used for LDA+U Projector are orthogonalized' IF (gamma_only) THEN WRITE( stdout,*) 'Gamma-only calculation for this case not implemented' STOP END IF ELSE IF (U_projection=="norm-atomic") THEN orthogonalize_wfc = .TRUE. WRITE( stdout,*) 'Atomic wfc used for LDA+U Projector are normalized but NOT orthogonalized' IF (gamma_only) THEN WRITE( stdout,*) 'Gamma-only calculation for this case not implemented' STOP END IF ELSE WRITE( stdout,*) "U_projection_type =", U_projection CALL errore ("orthoatwfc"," this U_projection_type is not valid",1) END IF ! Allocate the array becp = CALL allocate_bec_type (nkb,natomwfc, becp) overlap(:,:) = (0.d0,0.d0) work(:,:) = (0.d0,0.d0) CALL atomic_wfc (ik, wfcatom) CALL calbec (npw, vkb, wfcatom, becp) CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom) IF (orthogonalize_wfc) THEN ! ! calculate overlap matrix ! IF (noncolin) THEN CALL zgemm ('c', 'n', natomwfc, natomwfc, npwx*npol, (1.d0, 0.d0), & wfcatom, npwx, swfcatom, npwx, (0.d0,0.d0), overlap, natomwfc) ELSE CALL zgemm ('c', 'n', natomwfc, natomwfc, npw, (1.d0, 0.d0), & wfcatom, npwx, swfcatom, npwx, (0.d0, 0.d0), overlap, natomwfc) END IF #ifdef __MPI CALL mp_sum( overlap, intra_pool_comm ) #endif IF (U_projection=="norm-atomic") THEN DO i = 1, natomwfc DO j = i+1, natomwfc overlap(i,j) = (0.d0,0.d0) overlap(j,i) = (0.d0,0.d0) ENDDO ENDDO END IF ! ! find O^-.5 ! CALL cdiagh (natomwfc, overlap, natomwfc, e, work) DO i = 1, natomwfc e (i) = 1.d0 / dsqrt (e (i) ) ENDDO DO i = 1, natomwfc DO j = i, natomwfc temp = (0.d0, 0.d0) DO k = 1, natomwfc temp = temp + e (k) * work (j, k) * CONJG (work (i, k) ) ENDDO overlap (i, j) = temp IF (j.NE.i) overlap (j, i) = CONJG (temp) ENDDO ENDDO ! ! transform atomic orbitals O^-.5 psi ! DO i = 1, npw work(:,1) = (0.d0,0.d0) IF (noncolin) THEN DO ipol=1,npol j = i + (ipol-1)*npwx CALL zgemv ('n',natomwfc,natomwfc,(1.d0,0.d0),overlap, & natomwfc,swfcatom(j,1),npwx*npol, & (0.d0,0.d0),work,1) CALL zcopy (natomwfc,work,1,swfcatom(j,1),npwx*npol) END DO ELSE CALL zgemv ('n', natomwfc, natomwfc, (1.d0, 0.d0) , overlap, & natomwfc, swfcatom (i, 1) , npwx, (0.d0, 0.d0) , work, 1) CALL zcopy (natomwfc, work, 1, swfcatom (i, 1), npwx) END IF ENDDO END IF ! orthogonalize_wfc DEALLOCATE (overlap) DEALLOCATE (work) DEALLOCATE (e) DEALLOCATE (wfcatom) CALL deallocate_bec_type (becp ) ! RETURN END SUBROUTINE init_xanes_ldau_2 XSpectra/src/Makefile0000644000700200004540000000212312053145630014032 0ustar marsamoscm# Makefile for X-ray spectra calculation (XSPECTRA) include ../../make.sys # location of needed modules MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \ $(MOD_FLAG)../../PW/src $(MOD_FLAG). XOBJS = \ ./xspectra_mod.o \ ./radin_mod.o \ ./mygetK.o \ ./read_file_xspectra.o \ ./ipoolscatter.o \ ./init_xspectra_ldau.o \ ./lr_sm1_psi.o GIPAWOBJS=./paw_gipaw.o \ ./gipaw_module.o \ ./init_gipaw_1.o \ ./init_gipaw_2.o QEMODS = ../../Modules/libqemod.a PWOBJS = ../../PW/src/libpw.a LIBOBJS = ../../iotk/src/libiotk.a ../../flib/flib.a \ ../../clib/clib.a ../../flib/ptools.a TLDEPS = bindir libs pw all : tldeps xspectra.x xspectra.x : xspectra.o $(XOBJS) $(GIPAWOBJS) $(QEMODS) $(PWOBJS) $(MPIF90) -o $@ xspectra.o $(XOBJS) $(GIPAWOBJS) \ $(PWOBJS) $(QEMODS) $(LDFLAGS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../XSpectra/src/$@ . ) tldeps : test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || : clean : - /bin/rm -f *.x *.o *~ *.F90 *.d *.mod *.i *.L - /bin/rm -f ../../bin/xspectra.x include make.depend # DO NOT DELETE XSpectra/src/radin_mod.f900000644000700200004540000005434012053145630014656 0ustar marsamoscm! ! Copyright (C) 2009-2010 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 . ! !---------------------------------------------------------------------------- Module radin_mod ! Use constants !WARNING, here you should put other constants!!! use kinds, ONLY : DP Implicit None Contains Function para_radin(y,x,n) Real(dp), Intent(in) :: y(:),x(:) Integer, Intent(in) :: n Real(dp) :: para_radin ! Local Integer :: ierr Real(dp) :: ans(1),up(1) Real(dp), Parameter :: zero = 0.d0 Real(dp), Allocatable, Dimension(:) :: yp,ypp Allocate(yp(n),ypp(n)) Call splift(x,y,yp,ypp,n,ierr,0,zero,zero,zero,zero) If(ierr.Ne.1) Stop 'error calling splift from para_radin' up(1) = x(n) Call spliq(x,y,yp,ypp,n,x(1),up,1,ans,ierr) para_radin=ans(1) If(ierr.Ne.1) Stop 'error calling spliq from para_radin' Deallocate(yp,ypp) End Function para_radin Function apply_ke_radial(l,y,x,n) Real(dp), Intent(in) :: y(:),x(:) Integer, Intent(in) :: l,n Real(dp) :: apply_ke_radial(n) ! Local Integer :: i,ierr Real(dp), Parameter :: zero = 0.d0 Real(dp), Allocatable, Dimension(:) :: yp,ypp Allocate(yp(n),ypp(n)) Call splift(x,y,yp,ypp,n,ierr,0,zero,zero,zero,zero) If(ierr.Ne.1) Stop 'error calling splift from radin' apply_ke_radial(1) = 0.d0 Do i=2,n apply_ke_radial(i) = -ypp(i) + Real(l*(l+1))*y(i)/x(i)**2 End Do Deallocate(yp,ypp) end Function apply_ke_radial Function apply_deriv_radial(y,x,n) ! Assumes y is passed as r x y, and return d y / d r Real(dp), Intent(in) :: y(:),x(:) Integer, Intent(in) :: n Real(dp) :: apply_deriv_radial(n) ! Local Integer :: i,ierr Real(dp), Parameter :: zero = 0.d0 Real(dp), Allocatable, Dimension(:) :: yp,ypp Allocate(yp(n),ypp(n)) Call splift(x,y,yp,ypp,n,ierr,0,zero,zero,zero,zero) If(ierr.Ne.1) Stop 'error calling splift from para_radin' Do i=2,n apply_deriv_radial(i) = (yp(i) - y(i)/x(i))/x(i) End Do ! Project back to the origin apply_deriv_radial(1) = apply_deriv_radial(2) - & (apply_deriv_radial(3)-apply_deriv_radial(2))*x(2)/(x(3)-x(2)) Deallocate(yp,ypp) end Function apply_deriv_radial Subroutine SPLIFT (X,Y,YP,YPP,N,IERR,ISX,A1,B1,AN,BN) ! ! SANDIA MATHEMATICAL PROGRAM LIBRARY ! APPLIED MATHEMATICS DIVISION 2613 ! SANDIA LABORATORIES ! ALBUQUERQUE, NEW MEXICO 87185 ! CONTROL DATA 6600/7600 VERSION 7.2 MAY 1978 ! * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * ! ISSUED BY SANDIA LABORATORIES ! * A PRIME CONTRACTOR TO THE ! * UNITED STATES DEPARTMENT OF ENERGY ! * * * * * * * * * * * * * * * NOTICE * * * * * * * * * * * * * * * ! * THIS REPORT WAS PREPARED AS AN ACCOUNT OF WORK SPONSORED BY THE ! * UNITED STATES GOVERNMENT. NEITHER THE UNITED STATES NOR THE ! * UNITED STATES DEPARTMENT OF ENERGY NOR ANY OF THEIR EMPLOYEES, ! * NOR ANY OF THEIR CONTRACTORS, SUBCONTRACTORS, OR THEIR EMPLOYEES ! * MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL ! * LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS OR ! * USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT OR PROCESS ! * DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT INFRINGE ! * OWNED RIGHTS. ! * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * ! * THE PRIMARY DOCUMENT FOR THE LIBRARY OF WHICH THIS ROUTINE IS ! * PART IS SAND77-1441. ! * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * ! ! WRITTEN BY RONDALL E. JONES ! ! ABSTRACT ! SPLIFT FITS AN INTERPOLATING CUBIC SPLINE TO THE N DATA POINT ! GIVEN IN X AND Y AND RETURNS THE FIRST AND SECOND DERIVATIVES ! IN YP AND YPP. THE RESULTING SPLINE (DEFINED BY X, Y, AND ! YPP) AND ITS FIRST AND SECOND DERIVATIVES MAY THEN BE ! EVALUATED USING SPLINT. THE SPLINE MAY BE INTEGRATED USING ! SPLIQ. FOR A SMOOTHING SPLINE FIT SEE SUBROUTINE SMOO. ! ! DESCRIPTION OF ARGUMENTS ! THE USER MUST DIMENSION ALL ARRAYS APPEARING IN THE CALL LIST ! E.G. X(N), Y(N), YP(N), YPP(N), W(3N) ! ! --INPUT-- ! ! X - ARRAY OF ABSCISSAS OF DATA (IN INCREASING ORDER) ! Y - ARRAY OF ORDINATES OF DATA ! N - THE NUMBER OF DATA POINTS. THE ARRAYS X, Y, YP, AND ! YPP MUST BE DIMENSIONED AT LEAST N. (N .GE. 4) ! ISX - MUST BE ZERO ON THE INITIAL CALL TO SPLIFT. ! IF A SPLINE IS TO BE FITTED TO A SECOND SET OF DATA ! THAT HAS THE SAME SET OF ABSCISSAS AS A PREVIOUS SET, ! AND IF THE CONTENTS OF W HAVE NOT BEEN CHANGED SINCE ! THAT PREVIOUS FIT WAS COMPUTED, THEN ISX MAY BE ! SET TO ONE FOR FASTER EXECUTION. ! A1,B1,AN,BN - SPECIFY THE END CONDITIONS FOR THE SPLINE WHICH ! ARE EXPRESSED AS CONSTRAINTS ON THE SECOND DERIVATIVE ! OF THE SPLINE AT THE END POINTS (SEE YPP). ! THE END CONDITION CONSTRAINTS ARE ! YPP(1) = A1*YPP(2) + B1 ! AND ! YPP(N) = AN*YPP(N-1) + BN ! WHERE ! ABS(A1).LT. 1.0 AND ABS(AN).LT. 1.0. ! ! THE SMOOTHEST SPLINE (I.E., LEAST INTEGRAL OF SQUARE ! OF SECOND DERIVATIVE) IS OBTAINED BY A1=B1=AN=BN=0. ! IN THIS CASE THERE IS AN INFLECTION AT X(1) AND X(N). ! IF THE DATA IS TO BE EXTRAPOLATED (SAY, BY USING SPLIN ! TO EVALUATE THE SPLINE OUTSIDE THE RANGE X(1) TO X(N)) ! THEN TAKING A1=AN=0.5 AND B1=BN=0 MAY YIELD BETTER ! RESULTS. IN THIS CASE THERE IS AN INFLECTION ! AT X(1) - (X(2)-X(1)) AND AT X(N) + (X(N)-X(N-1)). ! IN THE MORE GENERAL CASE OF A1=AN=A AND B1=BN=0, ! THERE IS AN INFLECTION AT X(1) - (X(2)-X(1))*A/(1.0-A) ! AND AT X(N) + (X(N)-X(N-1))*A/(1.0-A). ! ! A SPLINE THAT HAS A GIVEN FIRST DERIVATIVE YP1 AT X(1) ! AND YPN AT Y(N) MAY BE DEFINED BY USING THE ! FOLLOWING CONDITIONS. ! ! A1=-0.5 ! ! B1= 3.0*((Y(2)-Y(1))/(X(2)-X(1))-YP1)/(X(2)-X(1)) ! ! AN=-0.5 ! ! BN=-3.0*((Y(N)-Y(N-1))/(X(N)-X(N-1))-YPN)/(X(N)-X(N-1) ! ! --OUTPUT-- ! ! YP - ARRAY OF FIRST DERIVATIVES OF SPLINE (AT THE X(I)) ! YPP - ARRAY OF SECOND DERIVATIVES OF SPLINE (AT THE X(I)) ! IERR - A STATUS CODE ! --NORMAL CODE ! 1 MEANS THAT THE REQUESTED SPLINE WAS COMPUTED. ! --ABNORMAL CODES ! 2 MEANS THAT N, THE NUMBER OF POINTS, WAS .LT. 4. ! 3 MEANS THE ABSCISSAS WERE NOT STRICTLY INCREASING. ! ! --WORK-- ! ! W - ARRAY OF WORKING STORAGE DIMENSIONED AT LEAST 3N. ! ! INPUT Integer, Intent(in) :: N,ISX Real(dp), Intent(in) :: X(N),Y(N),A1,B1,AN,BN ! OUTPUT Integer, Intent(out) :: IERR Real(dp), Intent(out) :: YP(N),YPP(N) ! WORK Real(dp), Allocatable, Dimension(:,:) :: W ! LOCAL Real(dp), Parameter :: FOUR=4.D0 Integer :: nm1,nm2,i,j Real(dp) :: dold,dnew If (N.Lt.4) Then IERR = 2 Return Endif NM1 = N-1 NM2 = N-2 If (ISX.Gt.0) GO TO 40 Do I=2,N If (X(I)-X(I-1) .Le. 0) Then IERR = 3 Return Endif End Do ! Allocate the work space Allocate(W(N,3)) ! ! DEFINE THE TRIDIAGONAL MATRIX ! W(1,3) = X(2)-X(1) Do I=2,NM1 W(I,2) = W(I-1,3) W(I,3) = X(I+1)-X(I) W(I,1) = 2*(W(I,2)+W(I,3)) End Do W(1,1) = FOUR W(1,3) =-4*A1 W(N,1) = FOUR W(N,2) =-4*AN ! ! L U DECOMPOSITION ! Do I=2,N W(I-1,3) = W(I-1,3)/W(I-1,1) W(I,1) = W(I,1) - W(I,2)*W(I-1,3) End Do ! ! DEFINE *CONSTANT* VECTOR ! 40 YPP(1) = 4*B1 DOLD = (Y(2)-Y(1))/W(2,2) Do I=2,NM2 DNEW = (Y(I+1) - Y(I))/W(I+1,2) YPP(I) = 6*(DNEW - DOLD) YP(I) = DOLD DOLD = DNEW End Do DNEW = (Y(N)-Y(N-1))/(X(N)-X(N-1)) YPP(NM1) = 6*(DNEW - DOLD) YPP(N) = 4*BN YP(NM1)= DOLD YP(N) = DNEW ! ! FORWARD SUBSTITUTION ! YPP(1) = YPP(1)/W(1,1) Do I=2,N YPP(I) = (YPP(I) - W(I,2)*YPP(I-1))/W(I,1) End Do ! ! BACKWARD SUBSTITUTION ! Do J=1,NM1 I = N-J YPP(I) = YPP(I) - W(I,3)*YPP(I+1) End Do ! ! COMPUTE FIRST DERIVATIVES ! YP(1) = (Y(2)-Y(1))/(X(2)-X(1)) - (X(2)-X(1))*(2*YPP(1) + YPP(2))/6 Do I=2,NM1 YP(I) = YP(I) + W(I,2)*(YPP(I-1) + 2*YPP(I))/6 End Do YP(N) = YP(N) + (X(N)-X(NM1))*(YPP(NM1) + 2*YPP(N))/6 IERR = 1 Deallocate(W) Return End Subroutine SPLIFT Subroutine SPLIQ(X,Y,YP,YPP,N,XLO,XUP,NUP,ANS,IERR) ! INPUT Integer, Intent(in) :: N,NUP Real(dp), Intent(in) :: X(N),Y(N),YP(N),YPP(N),XLO,XUP(NUP) ! OUTPUT Integer, Intent(out) :: IERR Real(dp), Intent(out) :: ANS(NUP) ! ! SANDIA MATHEMATICAL PROGRAM LIBRARY ! APPLIED MATHEMATICS DIVISION 2613 ! SANDIA LABORATORIES ! ALBUQUERQUE, NEW MEXICO 87185 ! CONTROL DATA 6600/7600 VERSION 7.2 MAY 1978 ! * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * ! ISSUED BY SANDIA LABORATORIES ! * A PRIME CONTRACTOR TO THE ! * UNITED STATES DEPARTMENT OF ENERGY ! * * * * * * * * * * * * * * * NOTICE * * * * * * * * * * * * * * * ! * THIS REPORT WAS PREPARED AS AN ACCOUNT OF WORK SPONSORED BY THE ! * UNITED STATES GOVERNMENT. NEITHER THE UNITED STATES NOR THE ! * UNITED STATES DEPARTMENT OF ENERGY NOR ANY OF THEIR EMPLOYEES, ! * NOR ANY OF THEIR CONTRACTORS, SUBCONTRACTORS, OR THEIR EMPLOYEES ! * MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL ! * LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS OR ! * USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT OR PROCESS ! * DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT INFRINGE ! * OWNED RIGHTS. ! * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * ! * THE PRIMARY DOCUMENT FOR THE LIBRARY OF WHICH THIS ROUTINE IS ! * PART IS SAND77-1441. ! * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * ! ! THIS ROUTINE WAS WRITTEN BY M. K. GORDON ! ! ABSTRACT ! ! SUBROUTINE SPLIQ INTEGRATES A CUBIC SPLINE (GENERATED BY ! SPLIFT, SMOO, ETC.) ON THE INTERVALS (XLO,XUP(I)), WHERE XUP ! IS A SEQUENCE OF UPPER LIMITS ON THE INTERVALS OF INTEGRATION. ! THE ONLY RESTRICTIONS ON XLO AND XUP(*) ARE ! XLO .LT. XUP(1), ! XUP(I) .LE. XUP(I+1) FOR EACH I . ! ENDPOINTS BEYOND THE SPAN OF ABSCISSAS ARE ALLOWED. ! THE SPLINE OVER THE INTERVAL (X(I),X(I+1)) IS REGARDED ! AS A CUBIC POLYNOMIAL EXPANDED ABOUT X(I) AND IS INTEGRATED ! ANALYTICALLY. ! ! DESCRIPTION OF ARGUMENTS ! THE USER MUST DIMENSION ALL ARRAYS APPEARING IN THE CALL LIST ! E.G. X(N), Y(N), YP(N), YPP(N), XUP(NUP), ANS(NUP) ! ! --INPUT-- ! ! X - ARRAY OF ABSCISSAS (IN INCREASING ORDER) THAT DEFINE TH ! SPLINE. USUALLY X IS THE SAME AS X IN SPLIFT OR SMOO. ! Y - ARRAY OF ORDINATES THAT DEFINE THE SPLINE. USUALLY Y I ! THE SAME AS Y IN SPLIFT OR AS R IN SMOO. ! YP - ARRAY OF FIRST DERIVATIVES OF THE SPLINE AT ABSCISSAS. ! USUALLY YP IS THE SAME AS YP IN SPLIFT OR R1 IN SMOO. ! YPP - ARRAY OF SECOND DERIVATIVES THAT DEFINE THE SPLINE. ! USUALLY YPP IS THE SAME AS YPP IN SPLIFT OR R2 IN SMOO. ! N - THE NUMBER OF DATA POINTS THAT DEFINE THE SPLINE. ! XLO - LEFT ENDPOINT OF INTEGRATION INTERVALS. ! XUP - RIGHT ENDPOINT OR ARRAY OF RIGHT ENDPOINTS OF ! INTEGRATION INTERVALS IN ASCENDING ORDER. ! NUP - THE NUMBER OF RIGHT ENDPOINTS. IF NUP IS GREATER THAN ! 1, THEN XUP AND ANS MUST BE DIMENSIONED AT LEAST NUP. ! ! --OUTPUT-- ! ! ANS -- ARRAY OF INTEGRAL VALUES, THAT IS, ! ANS(I) = INTEGRAL FROM XLO TO XUP(I) ! IERR -- ERROR STATUS ! = 1 INTEGRATION SUCCESSFUL ! = 2 IMPROPER INPUT - N.LT.4 OR NUP.LT.1 ! = 3 IMPROPER INPUT - ABSCISSAS NOT IN ! STRICTLY ASCENDING ORDER ! = 4 IMPROPER INPUT - RIGHT ENDPOINTS XUP NOT ! IN ASCENDING ORDER ! = 5 IMPROPER INPUT - XLO.GT.XUP(1) ! = 6 INTEGRATION SUCCESSFUL BUT AT LEAST ONE ENDPOINT ! NOT WITHIN SPAN OF ABSCISSAS ! ** NOTE. ERRCHK PROCESSES DIAGNOSTICS FOR CODES 2,3,4,5 ! *** Local Integer :: nm1,nm2,i,j,m Real(dp) :: hlo,hlo2,hi,hi2,hi3,hup,hup2,hup3,hup4,hsum,hdiff Real(dp) :: sum,sum0,sum1,sum2,sum3,psum0,psum1,psum2,psum3 ! ! CHECK FOR IMPROPER INPUT ! IERR = 2 If(N .Lt. 4 .Or. NUP .Lt. 1) Then Return Endif NM1 = N-1 NM2 = N-2 IERR = 3 Do I = 1,NM1 If(X(I) .Ge. X(I+1)) Then Return Endif End Do If(NUP .Ne. 1) Then IERR = 4 Do I = 2,NUP If(XUP(I-1) .Gt. XUP(I)) Then Return Endif End Do Endif IERR = 5 If(XLO .Gt. XUP(1)) Then Return Endif IERR = 1 If(XLO .Lt. X(1) .Or. XUP(NUP) .Gt. X(N)) IERR = 6 ! ! LOCATE XLO IN INTERVAL (X(I),X(I+1)) ! Do I = 1,NM2 If(XLO .Lt. X(I+1)) GO TO 20 End Do I = NM1 20 HLO = XLO-X(I) HLO2 = HLO*HLO HI = X(I+1)-X(I) HI2 = HI*HI Do J = 1,NUP If(XUP(J) .Gt. X(I+1) .And. XLO .Lt. X(NM1)) GO TO 40 ! ! COMPUTE SPECIAL CASES OF XUP IN INTERVAL WITH XLO ! HUP = XUP(J)-X(I) HSUM = HUP+HLO HDIFF = HUP-HLO HUP2 = HUP*HUP SUM = (YPP(I+1)-YPP(I))*HSUM*HDIFF*(HUP2+HLO2)/(24*HI) SUM = SUM + YPP(I)*HDIFF*(HUP2+HLO*HUP+HLO2)/6 SUM = SUM + YP(I)*HDIFF*HSUM/2 SUM = SUM + Y(I)*HDIFF ANS(J) = SUM End Do Return ! ! COMPUTE INTEGRAL BETWEEN XLO AND X(I+1) AS FOUR TERMS IN TAYLOR ! POLYNOMIAL AND ADVANCE I TO I+1 ! 40 HDIFF = HI-HLO HSUM = HI+HLO SUM0 = Y(I)*HDIFF SUM1 = YP(I)*HDIFF*HSUM SUM2 = YPP(I)*HDIFF*(HI2+HI*HLO+HLO2) SUM3 = (YPP(I+1)-YPP(I))*HDIFF*HSUM*(HI2+HLO2)/HI I = I+1 ! ! LOCATE EACH XUP(M) IN INTERVAL (X(I),X(I+1)) ! Do M = J,NUP 50 If(XUP(M) .Lt. X(I+1) .Or. I .Eq. NM1) GO TO 60 ! ! AUGMENT INTEGRAL BETWEEN ABSCISSAS TO INCLUDE INTERVAL ! (X(I),X(I+1)) AND ADVANCE I TO I+1 ! HI = X(I+1)-X(I) HI2 = HI*HI HI3 = HI2*HI SUM0 = SUM0 + Y(I)*HI SUM1 = SUM1 + YP(I)*HI2 SUM2 = SUM2 + YPP(I)*HI3 SUM3 = SUM3 + (YPP(I+1)-YPP(I))*HI3 I = I+1 GO TO 50 ! ! INTEGRAL BETWEEN X(I) AND XUP(M) IS ZERO ! 60 If(XUP(M) .Ne. X(I)) Then ! ! COMPUTE INTEGRAL BETWEEN X(I) AND XUP(M) AND EVALUATE ! TAYLOR POLYNOMIAL IN REVERSE ORDER ! HUP = XUP(M)-X(I) HUP2 = HUP*HUP HUP3 = HUP2*HUP HUP4 = HUP3*HUP HI = X(I+1)-X(I) PSUM0 = Y(I)*HUP PSUM1 = YP(I)*HUP2 PSUM2 = YPP(I)*HUP3 PSUM3 = (YPP(I+1)-YPP(I))*HUP4/HI SUM = (SUM3+PSUM3)/24 + (SUM2+PSUM2)/6 SUM = SUM + (SUM1+PSUM1)/2 SUM = SUM + (SUM0+PSUM0) Else SUM = ((SUM3/24 + SUM2/6) + SUM1/2) + SUM0 Endif ANS(M) = SUM End Do Return End Subroutine SPLIQ SUBROUTINE SPLINT (X,Y,YPP,N,XI,YI,YPI,YPPI,NI,KERR) ! INPUT Integer, Intent(in) :: N,NI Real(dp), Intent(in) :: X(N),Y(N),YPP(N),XI(NI) ! OUTPUT Integer, Intent(out) :: KERR Real(dp), Intent(out) :: YI(NI),YPI(NI),YPPI(NI) ! !C SANDIA MATHEMATICAL PROGRAM LIBRARY !C APPLIED MATHEMATICS DIVISION 2613 !C SANDIA LABORATORIES !C ALBUQUERQUE, NEW MEXICO 87185 !C CONTROL DATA 6600/7600 VERSION 7.2 MAY 1978 !C * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * !C ISSUED BY SANDIA LABORATORIES !C * A PRIME CONTRACTOR TO THE !C * UNITED STATES DEPARTMENT OF ENERGY !C * * * * * * * * * * * * * * * NOTICE * * * * * * * * * * * * * * * !C * THIS REPORT WAS PREPARED AS AN ACCOUNT OF WORK SPONSORED BY THE !C * UNITED STATES GOVERNMENT. NEITHER THE UNITED STATES NOR THE !C * UNITED STATES DEPARTMENT OF ENERGY NOR ANY OF THEIR EMPLOYEES, !C * NOR ANY OF THEIR CONTRACTORS, SUBCONTRACTORS, OR THEIR EMPLOYEES !C * MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL !! * LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS OR ! * USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT OR PROCESS ! * DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT INFRINGE ! * OWNED RIGHTS. ! * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * ! * THE PRIMARY DOCUMENT FOR THE LIBRARY OF WHICH THIS ROUTINE IS ! * PART IS SAND77-1441. ! * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * ! ! WRITTEN BY RONDALL E. JONES ! ! ABSTRACT ! ! SPLINT EVALUATES A CUBIC SPLINE AND ITS FIRST AND SECOND ! DERIVATIVES AT THE ABSCISSAS IN XI. THE SPLINE (WHICH ! IS DEFINED BY X, Y, AND YPP) MAY HAVE BEEN DETERMINED BY ! SPLIFT OR SMOO OR ANY OTHER SPLINE FITTING ROUTINE THAT ! PROVIDES SECOND DERIVATIVES. ! ! DESCRIPTION OF ARGUMENTS ! THE USER MUST DIMENSION ALL ARRAYS APPEARING IN THE CALL LIST ! E.G. X(N), Y(N), YPP(N), XI(NI), YI(NI), YPI(NI), YPPI(NI) ! ! --INPUT-- ! ! X - ARRAY OF ABSCISSAS (IN INCREASING ORDER) THAT DEFINE TH ! SPLINE. USUALLY X IS THE SAME AS X IN SPLIFT OR SMOO. ! Y - ARRAY OF ORDINATES THAT DEFINE THE SPLINE. USUALLY Y I ! THE SAME AS Y IN SPLIFT OR AS R IN SMOO. ! YPP - ARRAY OF SECOND DERIVATIVES THAT DEFINE THE SPLINE. ! USUALLY YPP IS THE SAME AS YPP IN SPLIFT OR R2 IN SMOO. ! N - THE NUMBER OF DATA POINTS THAT DEFINE THE SPLINE. ! THE ARRAYS X, Y, AND YPP MUST BE DIMENSIONED AT LEAST N ! N MUST BE GREATER THAN OR EQUAL TO 2. ! XI - THE ABSCISSA OR ARRAY OF ABSCISSAS (IN ARBITRARY ORDER) ! AT WHICH THE SPLINE IS TO BE EVALUATED. ! EACH XI(K) THAT LIES BETWEEN X(1) AND X(N) IS A CASE OF ! INTERPOLATION. EACH XI(K) THAT DOES NOT LIE BETWEEN ! X(1) AND X(N) IS A CASE OF EXTRAPOLATION. BOTH CASES ! ARE ALLOWED. SEE DESCRIPTION OF KERR. ! NI - THE NUMBER OF ABSCISSAS AT WHICH THE SPLINE IS TO BE ! EVALUATED. IF NI IS GREATER THAN 1, THEN XI, YI, YPI, ! AND YPPI MUST BE ARRAYS DIMENSIONED AT LEAST NI. ! NI MUST BE GREATER THAN OR EQUAL TO 1. ! ! --OUTPUT-- ! ! YI - ARRAY OF VALUES OF THE SPLINE (ORDINATES) AT XI. ! YPI - ARRAY OF VALUES OF THE FIRST DERIVATIVE OF SPLINE AT XI ! YPPI- ARRAY OF VALUES OF SECOND DERIVATIVES OF SPLINE AT XI. ! KERR- A STATUS CODE ! --NORMAL CODES ! 1 MEANS THAT THE SPLINE WAS EVALUATED AT EACH ABSCISSA ! IN XI USING ONLY INTERPOLATION. ! 2 MEANS THAT THE SPLINE WAS EVALUATED AT EACH ABSCISSA ! IN XI, BUT AT LEAST ONE EXTRAPOLATION WAS PERFORMED. ! -- ABNORMAL CODE ! 3 MEANS THAT THE REQUESTED NUMBER OF EVALUATIONS, NI, ! WAS NOT POSITIVE. ! ! *** Local Integer :: nm1,i,K,IL,IR Real(dp) :: H,H2,XR,XR2,XR3,XL,XL2,XL3,XX ! ! CHECK INPUT ! IF (NI) 1,1,2 1 CONTINUE ! 1 CALL ERRCHK(67,67HIN SPLINT, THE REQUESTED NUMBER OF INTERPOLATI ! 1NS WAS NOT POSITIVE) KERR = 3 RETURN 2 KERR = 1 NM1= N-1 ! ! K IS INDEX ON VALUE OF XI BEING WORKED ON. XX IS THAT VALUE. ! I IS CURRENT INDEX INTO X ARRAY. ! K = 1 XX = XI(1) IF (XX.LT.X(1)) GO TO 90 IF (XX.GT.X(N)) GO TO 80 IL = 1 IR = N ! ! BISECTION SEARCH ! 10 I = (IL+IR)/2 IF (I.EQ.IL) GO TO 100 IF (XX-X(I)) 20,100,30 20 IR = I GO TO 10 30 IL = I GO TO 10 ! ! LINEAR FORWARD SEARCH ! 50 IF (XX-X(I+1)) 100,100,60 60 IF (I.GE.NM1) GO TO 80 I = I+1 GO TO 50 ! ! EXTRAPOLATION ! 80 KERR = 2 I = NM1 GO TO 100 90 KERR = 2 I = 1 ! ! INTERPOLATION ! 100 H = X(I+1) - X(I) H2 = H*H XR = (X(I+1)-XX)/H XR2= XR*XR XR3= XR*XR2 XL = (XX-X(I))/H XL2= XL*XL XL3= XL*XL2 YI(K) = Y(I)*XR + Y(I+1)*XL-H2*(YPP(I)*(XR-XR3) + YPP(I+1)*(XL-XL3))/6.0D0 YPI(K) = (Y(I+1)-Y(I))/H+H*(YPP(I)*(1.0D0-3.0D0*XR2)-YPP(I+1)*& (1.0D0-3.0D0*XL2))/6.0D0 YPPI(K) = YPP(I)*XR + YPP(I+1)*XL ! ! NEXT POINT ! IF (K.GE.NI) RETURN K = K+1 XX = XI(K) IF (XX.LT.X(1)) GO TO 90 IF (XX.GT.X(N)) GO TO 80 IF (XX-XI(K-1)) 110,100,50 110 IL = 1 IR = I+1 GO TO 10 ! END subroutine SPLINT End Module radin_mod XSpectra/src/init_gipaw_1.f900000644000700200004540000002672012053145630015275 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF 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 init_gipaw_1 !---------------------------------------------------------------------- ! ! This routine initialize the variables of the paw projector ! and create the projectors in radial part (paw_betar) ! USE kinds , ONLY : dp USE parameters , ONLY : lqmax , lmaxx USE gipaw_module,ONLY : nbrx USE cell_base , ONLY : omega USE ions_base, ONLY : nat, ntyp => nsp, ityp USE constants, ONLY : fpi USE us, ONLY : dq, nqx, tab, tab_d2y, qrad, spline_ps USE paw_gipaw, ONLY : paw_recon, paw_nkb, paw_lmaxkb USE splinelib USE uspp, ONLY : ap, aainit USE atom, ONLY : rgrid, msh USE io_global, ONLY : stdout USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum ! implicit none ! ! here a few local variables ! integer :: nt, ih, jh, nb, l, m, ir, iq, startq INTEGER :: lastq, na, j, n1, n2, ndm, nrs, nrc, lmaxkb ! various counters real(DP), allocatable :: aux (:), aux1 (:), besr (:) ! various work space real(DP) :: prefr, pref, qi, norm ! the prefactor of the q functions ! the prefactor of the beta functions ! the modulus of g for each shell ! q-point grid for interpolation real(DP), allocatable :: s(:,:), sinv(:,:) ! the spherical harmonics real(DP) :: vqint ! interpolated value real(DP) rc,rs,pow integer :: n_overlap_warnings real(DP), allocatable :: xdata(:) real(DP) :: d1, scaling_factor call start_clock ('init_gipaw_1') ! ! Initialization of the variables ! ndm = MAXVAL ( msh(1:ntyp) ) allocate ( aux(ndm) ) allocate ( aux1(ndm) ) allocate ( besr(ndm) ) paw_lmaxkb = 0 do nt = 1, ntyp lmaxkb = 0 paw_recon(nt)%paw_nh = 0 do nb = 1, paw_recon(nt)%paw_nbeta l = paw_recon(nt)%aephi(nb)%label%l paw_recon(nt)%paw_nh = paw_recon(nt)%paw_nh + 2 * l + 1 lmaxkb = max ( lmaxkb, l ) end do paw_lmaxkb = max ( paw_lmaxkb, lmaxkb ) allocate ( paw_recon(nt)%paw_nhtol(paw_recon(nt)%paw_nh) ) allocate ( paw_recon(nt)%paw_nhtom(paw_recon(nt)%paw_nh) ) allocate ( paw_recon(nt)%paw_indv(paw_recon(nt)%paw_nh) ) allocate ( paw_recon(nt)%paw_tab(nqx,nbrx) ) allocate ( paw_recon(nt)%paw_nl(0:lmaxkb) ) allocate ( paw_recon(nt)%paw_iltonh(0:lmaxkb,paw_recon(nt)%paw_nh) ) END DO ! calculate the number of beta functions of the solid ! paw_nkb = 0 do na = 1, nat nt = ityp(na) paw_nkb = paw_nkb + paw_recon(nt)%paw_nh end do n_overlap_warnings = 0 prefr = fpi / omega ! ! For each pseudopotential we initialize the indices nhtol, nhtom, ! indv, ! do nt = 1, ntyp paw_recon(nt)%paw_nl = 0 paw_recon(nt)%paw_iltonh = 0 ih = 1 do nb = 1, paw_recon(nt)%paw_nbeta l = paw_recon(nt)%aephi(nb)%label%l paw_recon(nt)%paw_nl(l) = paw_recon(nt)%paw_nl(l) + 1 paw_recon(nt)%paw_iltonh(l,paw_recon(nt)%paw_nl(l)) = nb do m = 1, 2 * l + 1 paw_recon(nt)%paw_nhtol(ih) = l paw_recon(nt)%paw_nhtom(ih) = m paw_recon(nt)%paw_indv(ih) = nb ih = ih + 1 end do end do ! ! Rescale the wavefunctions so that int_0^rc f|psi|^2=1 ! pow = 1.0_dp do j = 1, paw_recon(nt)%paw_nbeta rc = paw_recon(nt)%psphi(j)%label%rc !rs = 1.0_dp / 3.0_dp * rc rs = 2.0_dp / 3.0_dp * rc nrc = COUNT ( rgrid(nt)%r(1:msh(nt)) <= rc ) nrs = COUNT ( rgrid(nt)%r(1:msh(nt)) <= rs ) ! ! write(stdout,*) "ZZZ: ", rc, rs, nrc, nrs ! IF ( nrc < 1 .OR. nrc > msh(nt) ) & CALL errore ( "init_gipaw_1", "impossible value for nrc", 1 ) IF ( nrs < 1 .OR. nrs > msh(nt) ) & CALL errore ( "init_gipaw_1", "impossible value for nrs", 1 ) paw_recon(nt)%psphi(j)%label%nrc = nrc paw_recon(nt)%aephi(j)%label%nrc = nrc paw_recon(nt)%psphi(j)%label%nrs = nrs paw_recon(nt)%aephi(j)%label%nrs = nrs ! Scaling removed !scaling_factor = paw_recon(nt)%aephi(j)%psi(nrc) & ! / paw_recon(nt)%psphi(j)%psi(nrc) !paw_recon(nt)%psphi(j)%psi(:) = paw_recon(nt)%psphi(j)%psi(:) & ! * scaling_factor ! call step_f ( aux, paw_recon(nt)%psphi(j)%psi**2, rgrid(nt)%r(:), & nrs, nrc, pow, msh(nt) ) call simpson ( msh(nt), aux, rgrid(nt)%rab, norm ) paw_recon(nt)%psphi(j)%psi = paw_recon(nt)%psphi(j)%psi / sqrt(norm) paw_recon(nt)%aephi(j)%psi = paw_recon(nt)%aephi(j)%psi / sqrt(norm) end do ! ! calculate the overlap matrix ! aux = 0.0_dp do l = 0, ubound(paw_recon(nt)%paw_nl,1) if ( paw_recon(nt)%paw_nl(l) > 0 ) then allocate ( s(paw_recon(nt)%paw_nl(l),paw_recon(nt)%paw_nl(l)) ) allocate ( sinv(paw_recon(nt)%paw_nl(l),paw_recon(nt)%paw_nl(l)) ) do ih = 1, paw_recon(nt)%paw_nl(l) n1 = paw_recon(nt)%paw_iltonh(l,ih) do jh = 1, paw_recon(nt)%paw_nl(l) n2 = paw_recon(nt)%paw_iltonh(l,jh) nrc = MIN ( paw_recon(nt)%psphi(n1)%label%nrc, & paw_recon(nt)%psphi(n2)%label%nrc ) nrs = MIN ( paw_recon(nt)%psphi(n1)%label%nrs, & paw_recon(nt)%psphi(n2)%label%nrs ) call step_f ( aux, paw_recon(nt)%psphi(n1)%psi(1:msh(nt)) & * paw_recon(nt)%psphi(n2)%psi(1:msh(nt)), & rgrid(nt)%r(:), nrs, nrc, pow, msh(nt) ) CALL simpson ( msh(nt), aux, rgrid(nt)%rab, s(ih,jh) ) ! IF ( ih > jh ) THEN IF ( ABS ( ABS ( s(ih,jh) ) - 1.0_dp ) < 1.e-5_dp ) THEN WRITE ( stdout, '(5X,2A,/,5X,A,I3,A,3I2,F12.8)' ) & "init_gipaw_1: ", & "projectors linearly dependent:", & "ntyp =", nt, ", l/n1/n2 = ", l, ih, jh, & s(ih,jh) call flush_unit ( stdout ) CALL errore ( "init_gipaw_1", & "two projectors are linearly dependent", +1 ) ELSE IF ( ABS ( ABS ( s(ih,jh) ) - 1.0_dp ) < 1.e-2_dp ) & THEN IF ( n_overlap_warnings == 0 ) THEN WRITE ( stdout, '(A)' ) "" END IF n_overlap_warnings = n_overlap_warnings + 1 WRITE ( stdout, '(5X,2A,/,5X,A,I3,A,3I2,F12.8)' ) & "init_gipaw_1: ", & "projectors nearly linearly dependent:", & "ntyp =", nt, ", l/n1/n2 = ", l, ih, jh, s(ih,jh) call flush_unit ( stdout ) END IF END IF ! end do end do #if defined ( __DEBUG_MINE_APSI ) ! IF ( iverbatim > 5 ) THEN do ih = 1, paw_recon(nt)%paw_nl(l) do jh = ih, paw_recon(nt)%paw_nl(l) write( stdout, '( A, I3, 3I2, F12.7 )' ) & "PROJ: ", nt, l, ih, jh, s(ih,jh) end do end do END IF ! #endif call invmat ( paw_recon(nt)%paw_nl(l), s, sinv, norm) do ih = 1, paw_recon(nt)%paw_nl(l) n1 = paw_recon(nt)%paw_iltonh(l,ih) paw_recon(nt)%paw_betar(1:msh(nt),n1) = 0.0 do jh = 1, paw_recon(nt)%paw_nl(l) n2 = paw_recon(nt)%paw_iltonh(l,jh) paw_recon(nt)%paw_betar(1:msh(nt),n1) & = paw_recon(nt)%paw_betar(1:msh(nt),n1) & + sinv(ih,jh) * paw_recon(nt)%psphi(n2)%psi(1:msh(nt)) end do nrc = paw_recon(nt)%psphi(n1)%label%nrc nrs = paw_recon(nt)%psphi(n1)%label%nrs call step_f ( aux, & paw_recon(nt)%paw_betar(1:msh(nt),n1),rgrid(nt)%r(:), & nrs,nrc,pow,msh(nt)) paw_recon(nt)%paw_betar(1:ndm,n1) = aux(1:ndm) end do deallocate (sinv) deallocate (s) end if end do end do IF ( n_overlap_warnings > 0 ) THEN WRITE ( stdout, '(A)' ) "" END IF ! Check the orthogonality for projectors ! ! nt=1 ! n1=paw_iltonh(0,1,1) ! n2=paw_iltonh(0,2,1) ! print *,n1,n2,nt ! aux=paw_betar(:,n1,nt)*psphi(nt,n1)%psi ! call simpson(msh (nt), aux, rab (1, nt), norm) ! print *,'11',norm ! aux=paw_betar(:,n1,nt)*psphi(nt,n2)%psi ! call simpson(msh (nt), aux, rab (1, nt), norm) ! print *,'12',norm ! aux=paw_betar(:,n2,nt)*psphi(nt,n2)%psi ! call simpson(msh (nt), aux, rab (1, nt), norm) ! print *,'11',norm ! ! compute Clebsch-Gordan coefficients ! call aainit ( lmaxx+1 ) ! ! fill the interpolation table tab ! pref = fpi / sqrt ( omega ) call divide ( intra_pool_comm, nqx, startq, lastq ) do nt = 1, ntyp paw_recon(nt)%paw_tab (:,:) = 0.0_dp do nb = 1, paw_recon(nt)%paw_nbeta l = paw_recon(nt)%aephi(nb)%label%l do iq = startq, lastq qi = ( iq - 1 ) * dq call sph_bes ( msh(nt), rgrid(nt)%r, qi, l, besr ) do ir = 1, msh(nt) aux(ir) = paw_recon(nt)%paw_betar(ir,nb) & * besr(ir) * rgrid(nt)%r(ir) end do call simpson ( msh(nt), aux, rgrid(nt)%rab, vqint ) paw_recon(nt)%paw_tab(iq,nb) = vqint * pref end do end do #ifdef __MPI call mp_sum ( paw_recon(nt)%paw_tab(:,:), intra_pool_comm ) #endif end do ! initialize spline interpolation if ( spline_ps ) then allocate(xdata(nqx)) do iq = 1, nqx xdata(iq) = (iq - 1) * dq end do do nt = 1, ntyp allocate ( paw_recon(nt)%paw_tab_d2y(nqx,paw_recon(nt)%paw_nbeta) ) paw_recon(nt)%paw_tab_d2y = 0.0_dp do nb = 1, paw_recon(nt)%paw_nbeta l = paw_recon(nt)%aephi(nb)%label%l d1 = ( paw_recon(nt)%paw_tab(2,nb) - paw_recon(nt)%paw_tab(1,nb) ) & / dq call spline ( xdata, paw_recon(nt)%paw_tab(:,nb), 0.0_dp, d1, & paw_recon(nt)%paw_tab_d2y(:,nb) ) end do end do deallocate ( xdata ) end if deallocate (besr) deallocate (aux1) deallocate (aux) call stop_clock ('init_gipaw_1') return end subroutine init_gipaw_1 subroutine step_f(f2,f,r,nrs,nrc,pow,mesh) use kinds , only : dp ! ! This routine apply a fonction which go smoothly to zero from rs to rc ! implicit none integer :: mesh real(DP), Intent(out):: f2(mesh) real(DP), Intent(in) :: f(mesh), r(mesh) real(DP), Intent(in) :: pow integer :: nrs, nrc Integer :: i real(DP) :: rcp, rsp rcp = r(nrc) rsp = r(nrs) Do i=1,mesh If(r(i).Le.rsp) Then f2(i) = f(i) Else If(r(i).Le.rcp) Then f2(i)=f(i)* (1.d0-3.d0*((r(i)-rsp)/(rcp-rsp))**2+ & 2.d0*((r(i)-rsp)/(rcp-rsp))**3)**pow Else f2(i)=0.d0 End If End If End Do End subroutine step_f XSpectra/src/read_file_xspectra.f900000644000700200004540000003070712053145630016546 0ustar marsamoscm! ! Copyright (C) 2001-2005 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 read_file_xspectra(xread_wf) !---------------------------------------------------------------------------- ! ! ... This routine allocates space for all quantities already computed ! ... in the pwscf program and reads them from the data file. ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE control_flags, ONLY : gamma_only USE ions_base, ONLY : nat, nsp, ityp, tau, if_pos, extfor USE basis, ONLY : natomwfc USE cell_base, ONLY : tpiba2, alat,omega, at, bg, ibrav USE force_mod, ONLY : force USE klist, ONLY : nkstot, nks, xk, wk, npk USE lsda_mod, ONLY : lsda, nspin, current_spin, isk USE wvfct, ONLY : nbnd, nbndx, et, wg, npwx USE symm_base, ONLY : irt, d1, d2, d3, checkallsym USE ktetra, ONLY : tetra, ntetra USE extfield, ONLY : forcefield, tefield USE cellmd, ONLY : cell_factor, lmovecell USE fft_base, ONLY : dfftp, dffts USE fft_interfaces, ONLY : fwfft USE gvect, ONLY : gg, ngm, g, gcutm,& eigts1, eigts2, eigts3, nl, gstart USE gvecs, ONLY : ngms, nls, gcutms USE grid_subroutines, ONLY : realspace_grids_init USE recvec_subs, ONLY : ggen USE spin_orb, ONLY : lspinorb, domag USE scf, ONLY : rho, rho_core, rhog_core, v USE wavefunctions_module, ONLY : psic USE vlocal, ONLY : strf USE io_files, ONLY : tmp_dir, prefix, iunpun, nwordwfc, iunwfc USE buffers, ONLY : open_buffer, close_buffer USE uspp_param, ONLY : upf USE noncollin_module, ONLY : noncolin, npol, nspin_lsda, nspin_mag, nspin_gga USE mp_global, ONLY : kunit USE pw_restart, ONLY : pw_readfile USE xml_io_base, ONLY : pp_check_file USE uspp, ONLY : okvan, becsum USE paw_variables, ONLY : okpaw, ddd_PAW USE paw_onecenter, ONLY : paw_potential USE paw_init, ONLY : paw_init_onecenter, allocate_paw_internals USE ldaU, ONLY : lda_plus_u, eth, oatwfc USE dfunct, ONLY : newd USE realus, ONLY : qpointlist,betapointlist,init_realspace_vars,real_space ! USE paw_gipaw, ONLY : set_paw_upf ! USE read_pseudo_mod, ONLY : readpp ! IMPLICIT NONE ! INTEGER :: i, is, ik, ibnd, nb, nt, ios, isym, ierr REAL(DP) :: rdum(1,1), ehart, etxc, vtxc, etotefield, epaw, charge REAL(DP) :: sr(3,3,48) LOGICAL :: exst ! LOGICAL :: xread_wf ! ! CHARACTER(len=80) :: input_dft = 'none' ! ! ... first we get the version of the qexml file ! if not already read ! CALL pw_readfile( 'header', ierr ) CALL errore( 'read_file ', 'unable to determine qexml version', ABS(ierr) ) ! ! ! ... first we check if the file can be used for post-processing ! IF ( .NOT. pp_check_file() ) & CALL infomsg( 'read_file', 'file ' // TRIM( tmp_dir ) // TRIM( prefix ) & & // '.save not guaranteed to be safe for post-processing' ) ! ! ... here we read the variables that dimension the system ! ... in parallel execution, only root proc reads the file ! ... and then broadcasts the values to all other procs ! ! ... a reset of the internal flags is necessary because some codes call ! ... read_file() more than once ! CALL pw_readfile( 'reset', ierr ) CALL pw_readfile( 'dim', ierr ) ! CALL errore( 'read_file ', 'problem reading file ' // & & TRIM( tmp_dir ) // TRIM( prefix ) // '.save', ierr ) ! ! ... allocate space for atomic positions, symmetries, forces, tetrahedra ! IF ( nat < 0 ) & CALL errore( 'read_file', 'wrong number of atoms', 1 ) ! ! ... allocation ! ALLOCATE( ityp( nat ) ) ! ALLOCATE( tau( 3, nat ) ) ALLOCATE( if_pos( 3, nat ) ) ALLOCATE( force( 3, nat ) ) ALLOCATE( extfor( 3, nat ) ) ! IF ( tefield ) ALLOCATE( forcefield( 3, nat ) ) ! ALLOCATE( irt( 48, nat ) ) ALLOCATE( tetra( 4, MAX( ntetra, 1 ) ) ) ! ! ... here we read all the variables defining the system ! ... in parallel execution, only root proc read the file ! ... and then broadcast the values to all other procs ! !------------------------------------------------------------------------------- ! ... XML punch-file !------------------------------------------------------------------------------- ! CALL set_dimensions() CALL realspace_grids_init (dfftp,dffts,at, bg, gcutm, gcutms ) ! ! ... check whether LSDA ! IF ( lsda ) THEN ! nspin = 2 npol = 1 ! ELSE IF ( noncolin ) THEN ! nspin = 4 npol = 2 current_spin = 1 ! ELSE ! nspin = 1 npol = 1 current_spin = 1 ! END IF ! if (cell_factor == 0.d0) cell_factor = 1.D0 ! lmovecell = .FALSE. ! ! ... allocate memory for eigenvalues and weights (read from file) ! nbndx = nbnd ALLOCATE( et( nbnd, nkstot ) , wg( nbnd, nkstot ) ) ! CALL pw_readfile( 'nowave', ierr ) ! ! ... distribute across pools k-points and related variables. ! ... nks is defined by the following routine as the number ! ... of k-points in the current pool ! CALL divide_et_impera( xk, wk, isk, lsda, nkstot, nks ) ! CALL poolscatter( nbnd, nkstot, et, nks, et ) CALL poolscatter( nbnd, nkstot, wg, nks, wg ) ! ! ... check on symmetry ! IF (nat > 0) CALL checkallsym( nat, tau, ityp, dfftp%nr1, dfftp%nr2, dfftp%nr3 ) ! ! Set the different spin indices ! nspin_mag = nspin nspin_lsda = nspin nspin_gga = nspin IF (nspin==4) THEN nspin_lsda=1 IF (domag) THEN nspin_gga=2 ELSE nspin_gga=1 nspin_mag=1 ENDIF ENDIF ! ! ... read pseudopotentials ! CALL pw_readfile( 'pseudo', ierr ) ! CALL readpp( input_dft ) ! ! DO nt = 1, nsp call set_paw_upf(nt, upf(nt)) ENDDO ! ! okvan = ANY ( upf(:)%tvanp ) okpaw = ANY ( upf(1:nsp)%tpawp ) IF ( .NOT. lspinorb ) CALL average_pp ( nsp ) ! ! ... check for spin-orbit pseudopotentials ! ! this seems to be obsolete ! DO nt = 1, nsp ! ! ! so(nt) = upf(nt)%has_so ! ! ! END DO ! ! ! ! IF ( .NOT. xread_wf ) THEN CALL read_k_points() ! nkstot=nks ! CALL divide_et_impera( xk, wk, isk, lsda, nkstot, nks ) DEALLOCATE ( et, wg ) ALLOCATE( et( nbnd, nkstot ) , wg( nbnd, nkstot ) ) END IF ! IF ( .NOT. lspinorb ) CALL average_pp ( nsp ) ! ! ... allocate memory for G- and R-space fft arrays ! CALL pre_init() CALL allocate_fft() CALL ggen ( gamma_only, at, bg ) CALL gshells ( lmovecell ) ! ! ... allocate the potential and wavefunctions ! CALL allocate_locpot() CALL allocate_nlpot() IF (okpaw) THEN CALL allocate_paw_internals() CALL paw_init_onecenter() CALL d_matrix(d1,d2,d3) ENDIF ! new in 4.0 IF ( lda_plus_u ) THEN ALLOCATE ( oatwfc(nat) ) CALL offset_atom_wfc ( nat, oatwfc ) ENDIF ! CALL allocate_wfc() ! ! ... read the charge density ! CALL pw_readfile( 'rho', ierr ) ! ! ... re-calculate the local part of the pseudopotential vltot ! ... and the core correction charge (if any) - This is done here ! ... for compatibility with the previous version of read_file ! CALL init_vloc() ! CALL struc_fact( nat, tau, nsp, ityp, ngm, g, bg, & dfftp%nr1, dfftp%nr2, dfftp%nr3, strf, eigts1, eigts2, eigts3 ) ! CALL setlocal() ! CALL set_rhoc() ! ! ... bring rho to G-space ! DO is = 1, nspin ! psic(:) = rho%of_r(:,is) ! CALL fwfft ('Dense', psic, dfftp) ! rho%of_g(:,is) = psic(nl(:)) ! END DO ! ! ... recalculate the potential ! CALL v_of_rho( rho, rho_core, rhog_core, & ehart, etxc, vtxc, eth, etotefield, charge, v ) ! ! ... reads the wavefunctions and writes them in 'distributed' form ! ... to unit iunwfc (for compatibility) ! ! if(xread_wf) then nwordwfc = nbnd*npwx*npol ! CALL open_buffer ( iunwfc, 'wfc', nwordwfc, nks, exst ) ! CALL pw_readfile( 'wave', ierr ) ! nks=nkstot if(lsda) then nks=nkstot/2 CALL set_kup_and_kdw( xk, wk, isk, nks, npk ) endif CALL divide_et_impera( xk, wk, isk, lsda, nkstot, nks ) endif ! CALL init_us_1() IF (okpaw) then ! CALL compute_becsum(1) becsum = rho%bec CALL PAW_potential(rho%bec, ddd_PAW) ENDIF if ( real_space ) THEN !initialisation of real space related stuff !OBM - correct parellism issues !call qpointlist() call betapointlist() call init_realspace_vars() !call betapointlist_v2() write(stdout,'(5X,"Real space initialisation completed")') endif CALL newd() ! if(xread_wf) CALL close_buffer ( iunwfc, 'KEEP' ) ! ! RETURN ! CONTAINS ! !------------------------------------------------------------------------ SUBROUTINE set_dimensions() !------------------------------------------------------------------------ ! USE constants, ONLY : pi USE cell_base, ONLY : alat, tpiba, tpiba2 USE wvfct, ONLY : ecutwfc USE gvect, ONLY : gcutm USE gvecs, ONLY : gcutms, dual, doublegrid ! ! ! ... Set the units in real and reciprocal space ! tpiba = 2.D0 * pi / alat tpiba2 = tpiba**2 ! ! ... Compute the cut-off of the G vectors ! gcutm = dual * ecutwfc / tpiba2 ! doublegrid = ( dual > 4.D0 ) ! IF ( doublegrid ) THEN ! gcutms = 4.D0 * ecutwfc / tpiba2 ! ELSE ! gcutms = gcutm ! END IF ! END SUBROUTINE set_dimensions ! ! subroutine read_k_points USE start_k, ONLY : nk1, nk2, nk3, k1, k2, k3 USE io_global, ONLY : ionode_id USE klist, ONLY : npk USE constants, ONLY : degspin USE parser, ONLY : read_line use mp, ONLY : mp_bcast implicit none INTEGER :: npool, nkl, nkr, nkbl, iks, ike CHARACTER(LEN=256) :: input_line INTEGER i,j,k,n ! Define new k-point mesh CALL read_line( input_line ) READ(input_line, *) nk1, nk2, nk3, k1, k2 ,k3 IF ( k1 < 0 .OR. k1 > 1 .OR. & k2 < 0 .OR. k2 > 1 .OR. & k3 < 0 .OR. k3 > 1 ) CALL errore & ('card_kpoints', 'invalid offsets: must be 0 or 1', 1) IF ( nk1 <= 0 .OR. nk2 <= 0 .OR. nk3 <= 0 ) CALL errore & ('card_kpoints', 'invalid values for nk1, nk2, nk3', 1) CALL mp_bcast( k1, ionode_id ) CALL mp_bcast( k2, ionode_id ) CALL mp_bcast( k3, ionode_id ) CALL mp_bcast( nk1, ionode_id ) CALL mp_bcast( nk2, ionode_id ) CALL mp_bcast( nk3, ionode_id ) ! if(nsym.eq.1) then nks=nk1*nk2*nk3 do i=1,nk1 do j=1,nk2 do k=1,nk3 ! this is nothing but consecutive ordering n = (k-1) + (j-1)*nk3 + (i-1)*nk2*nk3 + 1 ! xkg are the components of the complete grid in crystal axis xk(1,n) = DBLE(i-1)/nk1 + DBLE(k1)/2/nk1 xk(2,n) = DBLE(j-1)/nk2 + DBLE(k2)/2/nk2 xk(3,n) = DBLE(k-1)/nk3 + DBLE(k3)/2/nk3 end do end do end do wk(1:nks)=1.0/DBLE(nks) call cryst_to_cart(nks,xk,bg,1) ! else ! CALL kpoint_grid( nsym, s, bg, npk, k1, k2, k3, & ! nk1, nk2, nk3, nks, xk, wk ) ! endif if(lsda) then CALL set_kup_and_kdw( xk, wk, isk, nks, npk ) ELSE IF ( noncolin ) THEN call errore('define_and_distribute_k_points', & 'noncolinear not implemented', 1 ) else isk(1:nks)=1 wk(1:nks)=2.d0/dfloat(nks) endif end subroutine read_k_points ! END SUBROUTINE read_file_xspectra XSpectra/src/xspectra_mod.f900000644000700200004540000001007712053145630015411 0ustar marsamoscm! ! Copyright (C) 2009-2010 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 . ! !--------------------------------------------------------------------------- module xspectra use kinds, only : DP implicit none SAVE real(kind=DP) :: & xgamma, & ! xanes broadening parameter xerror, & ! error between 2 successive spectra xemax, & ! max energy of the xanes window xemin, & ! min energy of the xanes window ef_r ! Fermi energy in input real(kind=DP) :: & xkvec(3) !coordinates of wave vector real(kind=DP) :: & xepsilon(3) !epsilon vector used for quadrupole xanes calculation real(kind=DP), allocatable :: xanes_dip(:) ! The xanes mat. ele (dipole) real(kind=DP), allocatable :: xanes_qua(:) ! The xanes mat. ele (quad) integer :: & xnepoint, & ! # of energy points in the xanes window xniter, & ! # of iterations between 2 error-calculations xnitermax, & ! # of iterations used for dimension of a and b xang_mom, & ! angular momentum of the final state xiabs, & ! Identificateur de l'Atom absorbeur xcheck_conv ! Check convergency every xcheck_conv iterations logical :: & xonly_plot, & ! key word for only XANES plot job xread_wf, & ! key word for reading wavefunctions xcoordcrys ! kew word for epsilon and k in crystalline k. character(LEN=256) :: x_save_file character(LEN=16) :: U_projection_type integer :: save_file_version ! versionning of save file character (len=32) :: save_file_kind integer :: n_lanczos ! number of lanczos computed real(dp) :: time_limit ! after this limit, save a and b integer, allocatable :: calculated(:,:) ! list of calculated k-points character (len=32) :: restart_mode end module xspectra module cut_valence_green use kinds, only : DP implicit none SAVE logical ::& cut_occ_states ! true if you want tou remove occupied states from the spectrum real (kind=DP) ::& cut_ierror, & ! convergence tolerance for one step in the integral cut_stepu , & ! integration initial step, upper side cut_stepl , & ! integration initial step, lower side cut_startt, & ! integration start value of the t variable cut_tinf , & ! maximum value of the lower integration boundary cut_tsup , & ! minimum value of the upper integration boudary cut_desmooth ! size of the interval near the fermi energy in which cross section ! is smoothed to avoid singuarity, in eV integer ::& cut_nmemu,& ! size of the memory of the values of the green function, upper side cut_nmeml ! size of the memory of the values of the green function, lower side complex (kind=dp), allocatable :: memu(:,:), meml(:,:) ! table of the values of the green function, upper and lower side end module module xspectra_paw_variables use kinds, only : dp integer :: xspectra_paw_nhm contains subroutine init_xspectra_paw_nhm use paw_gipaw, only : paw_recon USE ions_base, ONLY : ntyp => nsp implicit none integer :: i xspectra_paw_nhm=0 do i=1, ntyp if (paw_recon(i)%paw_nh>xspectra_paw_nhm) xspectra_paw_nhm=paw_recon(i)%paw_nh enddo end subroutine init_xspectra_paw_nhm end module xspectra_paw_variables module gamma_variable_mod use kinds, only : DP integer :: gamma_lines ! # of lines of gamma_file real(kind=DP), allocatable :: gamma_tab(:),& ! to store tabulated values of gamma gamma_points(:,:) character(len=256) :: gamma_mode, gamma_file ! useful for non constant xgamma end module gamma_variable_mod XSpectra/src/init_gipaw_2.f900000644000700200004540000002232312053145630015271 0ustar marsamoscm! ! Copyright (C) 2001 PWSCF 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 init_gipaw_2 (npw_, igk_, q_, vkb_) !---------------------------------------------------------------------- ! ! Calculates paw_beta functions (paw projectors), with ! structure factor, for all atoms, in reciprocal space ! USE kinds , ONLY : dp USE constants , ONLY : tpi USE wvfct , ONLY : npwx USE cell_base , ONLY : tpiba USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau USE gvect , ONLY : eigts1, eigts2, eigts3, g, mill USE paw_gipaw, ONLY : paw_nkb, paw_recon, paw_lmaxkb USE us, ONLY : nqx, dq, spline_ps USE splinelib ! implicit none ! integer :: npw_, igk_ (npw_) ! input: number of PW's ! input: indices of q+G real(DP) :: q_(3) ! input: q vector complex(DP) :: vkb_ (npwx, paw_nkb) ! output: beta functions ! ! Local variables ! integer :: i0,i1,i2,i3, ig, l, lm, na, nt, nb, ih, jkb real(DP) :: px, ux, vx, wx, arg real(DP), allocatable :: gk (:,:), qg (:), vq (:), ylm (:,:), vkb1(:,:) complex(DP) :: phase, pref complex(DP), allocatable :: sk(:) real(DP), allocatable :: xdata(:) integer :: iq ! ! if (paw_lmaxkb.lt.0) return call start_clock ('init_gipaw_2') allocate ( sk( npw_)) allocate ( qg( npw_)) allocate ( vq( npw_)) allocate ( ylm( npw_, (paw_lmaxkb + 1) **2)) allocate ( gk( 3, npw_)) ! do ig = 1, npw_ gk (1,ig) = q_(1) + g(1, igk_(ig) ) gk (2,ig) = q_(2) + g(2, igk_(ig) ) gk (3,ig) = q_(3) + g(3, igk_(ig) ) qg (ig) = gk(1, ig)**2 + gk(2, ig)**2 + gk(3, ig)**2 enddo ! call ylmr2 ((paw_lmaxkb+1)**2, npw_, gk, qg, ylm) ! ! set now qg=|q+G| in atomic units ! do ig = 1, npw_ qg(ig) = sqrt(qg(ig))*tpiba enddo if (spline_ps) then allocate(xdata(nqx)) do iq = 1, nqx xdata(iq) = (iq - 1) * dq enddo endif jkb = 0 do nt = 1, ntyp allocate ( vkb1(npw_,paw_recon(nt)%paw_nh) ) ! calculate beta in G-space using an interpolation table do nb = 1, paw_recon(nt)%paw_nbeta do ig = 1, npw_ if (spline_ps) then vq(ig) = splint ( xdata, paw_recon(nt)%paw_tab(:,nb), & paw_recon(nt)%paw_tab_d2y(:,nb), qg(ig) ) else px = qg (ig) / dq - int (qg (ig) / dq) ux = 1.d0 - px vx = 2.d0 - px wx = 3.d0 - px i0 = qg (ig) / dq + 1 i1 = i0 + 1 i2 = i0 + 2 i3 = i0 + 3 vq (ig) = paw_recon(nt)%paw_tab(i0,nb) * ux * vx * wx / 6.d0 + & paw_recon(nt)%paw_tab(i1,nb) * px * vx * wx / 2.d0 - & paw_recon(nt)%paw_tab(i2,nb) * px * ux * wx / 2.d0 + & paw_recon(nt)%paw_tab(i3,nb) * px * ux * vx / 6.d0 endif enddo ! add spherical harmonic part do ih = 1, paw_recon(nt)%paw_nh if ( nb == paw_recon(nt)%paw_indv(ih) ) then l = paw_recon(nt)%paw_nhtol(ih) lm = l * l + paw_recon(nt)%paw_nhtom(ih) do ig = 1, npw_ vkb1(ig,ih) = ylm(ig,lm) * vq(ig) enddo endif enddo enddo ! ! vkb1 contains all betas including angular part for type nt ! now add the structure factor and factor (-i)^l ! do na = 1, nat ! ordering: first all betas for atoms of type 1 ! then all betas for atoms of type 2 and so on if (ityp (na) .eq.nt) then arg = (q_(1) * tau (1, na) + & q_(2) * tau (2, na) + & q_(3) * tau (3, na) ) * tpi phase = CMPLX(cos (arg), - sin (arg) ,kind=DP) do ig = 1, npw_ sk (ig) = eigts1 (mill(1,igk_(ig)), na) * & eigts2 (mill(2,igk_(ig)), na) * & eigts3 (mill(3,igk_(ig)), na) enddo do ih = 1, paw_recon(nt)%paw_nh jkb = jkb + 1 pref = (0.d0, -1.d0) ** paw_recon(nt)%paw_nhtol(ih) * phase do ig = 1, npw_ vkb_(ig, jkb) = vkb1 (ig,ih) * sk (ig) * pref enddo enddo endif enddo deallocate (vkb1) enddo deallocate (gk) deallocate (ylm) deallocate (vq) deallocate (qg) deallocate (sk) call stop_clock ('init_gipaw_2') return end subroutine init_gipaw_2 ! ! Copyright (C) 2001 PWSCF 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 init_gipaw_2_no_phase (npw_, igk_, q_, vkb_) !---------------------------------------------------------------------- ! ! Calculates paw_beta functions (paw projectors), with ! structure factor, for all atoms, in reciprocal space ! USE kinds , ONLY : dp USE constants , ONLY : tpi USE wvfct , ONLY : npwx USE cell_base , ONLY : tpiba USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau USE gvect , ONLY : eigts1, eigts2, eigts3, g, mill USE paw_gipaw, ONLY : paw_nkb, paw_recon, paw_lmaxkb USE us, ONLY : nqx, dq, spline_ps USE splinelib ! implicit none ! integer :: npw_, igk_ (npw_) ! input: number of PW's ! input: indices of q+G real(DP) :: q_(3) ! input: q vector complex(DP) :: vkb_ (npwx, paw_nkb) ! output: beta functions ! ! Local variables ! integer :: i0,i1,i2,i3, ig, l, lm, na, nt, nb, ih, jkb real(DP) :: px, ux, vx, wx, arg real(DP), allocatable :: gk (:,:), qg (:), vq (:), ylm (:,:), vkb1(:,:) complex(DP) :: phase, pref complex(DP), allocatable :: sk(:) real(DP), allocatable :: xdata(:) integer :: iq ! ! if (paw_lmaxkb.lt.0) return call start_clock ('init_gipaw_2') allocate ( sk( npw_)) allocate ( qg( npw_)) allocate ( vq( npw_)) allocate ( ylm( npw_, (paw_lmaxkb + 1) **2)) allocate ( gk( 3, npw_)) ! do ig = 1, npw_ gk (1,ig) = q_(1) + g(1, igk_(ig) ) gk (2,ig) = q_(2) + g(2, igk_(ig) ) gk (3,ig) = q_(3) + g(3, igk_(ig) ) qg (ig) = gk(1, ig)**2 + gk(2, ig)**2 + gk(3, ig)**2 enddo ! call ylmr2 ((paw_lmaxkb+1)**2, npw_, gk, qg, ylm) ! ! set now qg=|q+G| in atomic units ! do ig = 1, npw_ qg(ig) = sqrt(qg(ig))*tpiba enddo if (spline_ps) then allocate(xdata(nqx)) do iq = 1, nqx xdata(iq) = (iq - 1) * dq enddo endif jkb = 0 do nt = 1, ntyp allocate ( vkb1(npw_,paw_recon(nt)%paw_nh) ) ! calculate beta in G-space using an interpolation table do nb = 1, paw_recon(nt)%paw_nbeta do ig = 1, npw_ if (spline_ps) then vq(ig) = splint ( xdata, paw_recon(nt)%paw_tab(:,nb), & paw_recon(nt)%paw_tab_d2y(:,nb), qg(ig) ) else px = qg (ig) / dq - int (qg (ig) / dq) ux = 1.d0 - px vx = 2.d0 - px wx = 3.d0 - px i0 = qg (ig) / dq + 1 i1 = i0 + 1 i2 = i0 + 2 i3 = i0 + 3 vq (ig) = paw_recon(nt)%paw_tab(i0,nb) * ux * vx * wx / 6.d0 + & paw_recon(nt)%paw_tab(i1,nb) * px * vx * wx / 2.d0 - & paw_recon(nt)%paw_tab(i2,nb) * px * ux * wx / 2.d0 + & paw_recon(nt)%paw_tab(i3,nb) * px * ux * vx / 6.d0 endif enddo ! add spherical harmonic part do ih = 1, paw_recon(nt)%paw_nh if ( nb == paw_recon(nt)%paw_indv(ih) ) then l = paw_recon(nt)%paw_nhtol(ih) lm = l * l + paw_recon(nt)%paw_nhtom(ih) do ig = 1, npw_ vkb1(ig,ih) = ylm(ig,lm) * vq(ig) enddo endif enddo enddo ! ! vkb1 contains all betas including angular part for type nt ! now add the structure factor and factor (-i)^l ! do na = 1, nat ! ordering: first all betas for atoms of type 1 ! then all betas for atoms of type 2 and so on if (ityp (na) .eq.nt) then arg = (q_(1) * tau (1, na) + & q_(2) * tau (2, na) + & q_(3) * tau (3, na) ) * tpi phase = CMPLX(cos (arg), - sin (arg) ,kind=DP) do ig = 1, npw_ sk (ig) = eigts1 (mill(1,igk_(ig)), na) * & eigts2 (mill(2,igk_(ig)), na) * & eigts3 (mill(3,igk_(ig)), na) enddo do ih = 1, paw_recon(nt)%paw_nh jkb = jkb + 1 pref = (0.d0, -1.d0) ** paw_recon(nt)%paw_nhtol(ih) ! * phase do ig = 1, npw_ vkb_(ig, jkb) = vkb1 (ig,ih) * sk (ig) * pref enddo enddo endif enddo deallocate (vkb1) enddo deallocate (gk) deallocate (ylm) deallocate (vq) deallocate (qg) deallocate (sk) call stop_clock ('init_gipaw_2') return end subroutine init_gipaw_2_no_phase XSpectra/src/gipaw_module.f900000644000700200004540000011460312053145630015375 0ustar marsamoscm! ! Copyright (C) 2001-2007 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 . ! !----------------------------------------------------------------------- MODULE gipaw_module !----------------------------------------------------------------------- ! ! ... This module contains the variables used for GIPAW calculations ! USE kinds, ONLY : DP USE constants, ONLY : a0_to_cm => bohr_radius_cm USE parameters, ONLY : npk, ntypx, lmaxx IMPLICIT NONE SAVE INTEGER, PARAMETER:: natx=20000 ! max number of atoms INTEGER, PARAMETER:: nbrx=14 ! max number of beta functions ! alpha REAL(DP), PARAMETER :: alpha = 1.0_dp / 137.03599911_dp ! speed of light in atomic units: c = 1/alpha !REAL(DP), PARAMETER :: c = 137.03599911d0 ! avogadro number REAL(DP), PARAMETER :: avogadro = 6.022142e23_dp ! number of occupied bands at each k-point INTEGER :: nbnd_occ(npk) ! alpha shift of the projector on the valence wfcs REAL(DP) :: alpha_pv ! eigenvalues and eigenfunctions at k+q COMPLEX(DP), ALLOCATABLE :: evq(:,:) ! induced current (bare term) and induced magnetic field REAL(DP), ALLOCATABLE :: j_bare(:,:,:,:), b_ind_r(:,:,:) ! induced magnetic field in reciprocal space COMPLEX(DP), ALLOCATABLE :: b_ind(:,:,:) ! convergence threshold for diagonalizationa and greenfunction REAL(DP) :: conv_threshold ! q for the perturbation (in bohrradius^{-1}) REAL(DP) :: q_gipaw ! q for the EFG REAL(DP) :: q_efg ( ntypx ) ! verbosity INTEGER :: iverbosity ! diagonalization method INTEGER :: isolve ! job: nmr, g_tensor, efg, hyperfine CHARACTER(80) :: job ! format for a rank-2 tensor CHARACTER(*), PARAMETER :: tens_fmt = '(3(5X,3(F14.4,2X)/))' ! for plotting the induced current and induced field CHARACTER(80) :: filcurr, filfield ! macroscopic shape for the NMR LOGICAL :: use_nmr_macroscopic_shape REAL(DP) :: nmr_macroscopic_shape ( 3, 3 ) ! parametres for hyper-fine interaction CHARACTER ( LEN = 10 ) :: hfi_input_unit CHARACTER ( LEN = 10 ) :: hfi_output_unit INTEGER :: hfi_isotope(natx) REAL ( dp ) :: hfi_nuclear_g_factor(natx) LOGICAL :: radial_integral_splines LOGICAL :: hfi_via_reconstruction_only INTEGER :: hfi_extrapolation_npoints ! CHARACTER(256) :: file_reconstruction ( ntypx ) LOGICAL :: read_recon_in_paratec_fmt REAL(dp) :: rc(ntypx,0:lmaxx) COMPLEX(dp), ALLOCATABLE :: paw_becp2 ( :, : ) REAL(dp), ALLOCATABLE, DIMENSION ( :, : ) :: lx, ly, lz REAL(dp), ALLOCATABLE :: radial_integral_paramagnetic(:,:,:) REAL(dp), ALLOCATABLE :: radial_integral_diamagnetic(:,:,:) REAL(dp), ALLOCATABLE :: radial_integral_paramagnetic_so(:,:,:) REAL(dp), ALLOCATABLE :: radial_integral_diamagnetic_so(:,:,:) REAL(dp), ALLOCATABLE :: radial_integral_rmc(:,:,:) ! ! contribution to NMR chemical shift due to core contribution REAL ( dp ) :: nmr_shift_core(ntypx) CONTAINS !----------------------------------------------------------------------- ! Read in the gipaw input file. ! Format: &inputgipaw ! prefix = '...' prefix of SCF calculation ! tmp_dir = '...' scratch directory ! job = 'nmr' or 'g_tensor' ! conv_threshold = 1e-14 ! q_gipaw = 0.01 ! filcurr = '...' ! filfield = '...' ! iverbosity = 0 ! / !----------------------------------------------------------------------- SUBROUTINE gipaw_readin() USE io_files, ONLY : nd_nmbr, prefix, tmp_dir USE io_global, ONLY : ionode USE us, ONLY : spline_ps IMPLICIT NONE INTEGER :: ios NAMELIST /inputgipaw/ job, prefix, tmp_dir, conv_threshold, & q_gipaw, iverbosity, filcurr, filfield, & read_recon_in_paratec_fmt, & file_reconstruction, use_nmr_macroscopic_shape, & nmr_macroscopic_shape, spline_ps, isolve, & q_efg, hfi_output_unit, hfi_isotope, & hfi_nuclear_g_factor, radial_integral_splines, & hfi_via_reconstruction_only, & hfi_extrapolation_npoints if ( .not. ionode ) goto 400 CALL input_from_file() job = ' ' prefix = 'pwscf' CALL get_env( 'ESPRESSO_TMPDIR', tmp_dir ) IF ( TRIM( tmp_dir ) == ' ' ) tmp_dir = './scratch/' conv_threshold = 1e-14_dp q_gipaw = 0.01_dp iverbosity = 0 filcurr = ' ' filfield = ' ' read_recon_in_paratec_fmt = .FALSE. file_reconstruction ( : ) = " " use_nmr_macroscopic_shape = .TRUE. nmr_macroscopic_shape = 2.0_dp / 3.0_dp spline_ps = .true. ! TRUE in this case!!!!! isolve = 0 hfi_output_unit = 'MHz' hfi_isotope ( : ) = 0 hfi_nuclear_g_factor ( : ) = 1.0 radial_integral_splines = .TRUE. hfi_via_reconstruction_only = .TRUE. hfi_extrapolation_npoints = 10000 q_efg = 1.0 read( 5, inputgipaw, err = 200, iostat = ios ) 200 call errore( 'gipaw_readin', 'reading inputgipaw namelist', abs( ios ) ) 400 continue call gipaw_bcast_input END SUBROUTINE gipaw_readin !----------------------------------------------------------------------- ! Broadcast input data to all processors !----------------------------------------------------------------------- SUBROUTINE gipaw_bcast_input #ifdef __MPI USE mp, ONLY : mp_bcast USE io_files, ONLY : prefix, tmp_dir USE us, ONLY : spline_ps implicit none integer :: root = 0 call mp_bcast(job, root) call mp_bcast(prefix, root) call mp_bcast(tmp_dir, root) call mp_bcast(conv_threshold, root) call mp_bcast(q_gipaw, root) call mp_bcast(iverbosity, root) call mp_bcast(filcurr, root) call mp_bcast(filfield, root) call mp_bcast(read_recon_in_paratec_fmt, root) call mp_bcast(file_reconstruction, root) call mp_bcast(use_nmr_macroscopic_shape, root) call mp_bcast(nmr_macroscopic_shape, root) call mp_bcast(spline_ps, root) call mp_bcast(isolve, root) call mp_bcast ( hfi_output_unit, root ) call mp_bcast ( hfi_isotope, root ) call mp_bcast ( hfi_nuclear_g_factor, root ) call mp_bcast ( radial_integral_splines, root ) CALL mp_bcast ( hfi_via_reconstruction_only, root ) CALL mp_bcast ( hfi_extrapolation_npoints, root ) #endif END SUBROUTINE gipaw_bcast_input !----------------------------------------------------------------------- ! Allocate memory for GIPAW !----------------------------------------------------------------------- SUBROUTINE gipaw_allocate USE lsda_mod, ONLY : nspin, lsda USE gvect, ONLY : ngm USE wvfct, ONLY : nbnd, npwx USE ions_base, ONLY : ntyp => nsp USE paw_gipaw, ONLY : paw_recon USE fft_base, ONLY : dffts IMPLICIT NONE allocate(evq(npwx,nbnd)) allocate(j_bare(dffts%nnr,3,3,nspin), b_ind_r(dffts%nnr,3,3), b_ind(ngm,3,3)) if (.not. allocated(paw_recon) ) allocate ( paw_recon(ntyp) ) END SUBROUTINE gipaw_allocate !----------------------------------------------------------------------- ! Print a short summary of the calculation !----------------------------------------------------------------------- SUBROUTINE gipaw_summary USE io_global, ONLY : stdout IMPLICIT NONE CALL flush_unit( stdout ) END SUBROUTINE gipaw_summary !----------------------------------------------------------------------- ! Open files needed for GIPAW !----------------------------------------------------------------------- SUBROUTINE gipaw_openfil USE io_global, ONLY : stdout USE basis, ONLY : natomwfc, starting_wfc USE wvfct, ONLY : nbnd, npwx USE ldaU, ONLY : lda_plus_U USE klist, ONLY : nks USE io_files, ONLY : prefix, iunat, iunsat, iunwfc, iunigk, & nwordwfc, nwordatwfc, tmp_dir, wfc_dir,& diropn, seqopn USE noncollin_module, ONLY : npol USE mp_global, ONLY : kunit USE buffers, ONLY : open_buffer USE control_flags, ONLY : io_level IMPLICIT NONE LOGICAL :: exst ! ... nwordwfc is the record length (IN COMPLEX WORDS) ! ... for the direct-access file containing wavefunctions nwordwfc = nbnd*npwx*npol ! ... iunwfc=10: read/write wfc from/to file ! ... iunwfc=-1: copy wfc to/from RAM IF ( io_level > 0 ) THEN iunwfc = 10 ELSE iunwfc = -1 END IF CALL open_buffer( iunwfc, 'wfc', nwordwfc, nks, exst ) ! ... Needed for LDA+U ! ... iunat contains the (orthogonalized) atomic wfcs ! ... iunsat contains the (orthogonalized) atomic wfcs * S ! ... iunocc contains the atomic occupations computed in new_ns ! ... it is opened and closed for each reading-writing operation nwordatwfc = 2*npwx*natomwfc*npol IF ( lda_plus_u ) then CALL diropn( iunat, 'atwfc', nwordatwfc, exst ) CALL diropn( iunsat, 'satwfc', nwordatwfc, exst ) END IF ! ... iunigk contains the number of PW and the indices igk ! ... Note that unit 15 is reserved for error messages CALL seqopn( iunigk, 'igk', 'UNFORMATTED', exst ) RETURN END SUBROUTINE gipaw_openfil !----------------------------------------------------------------------- ! Print timings !----------------------------------------------------------------------- SUBROUTINE print_clock_gipaw USE io_global, ONLY : stdout IMPLICIT NONE WRITE( stdout, * ) call print_clock ('GIPAW') WRITE( stdout, * ) ' INITIALIZATION: ' call print_clock ('gipaw_setup') WRITE( stdout, * ) call print_clock ('greenf') call print_clock ('cgsolve') call print_clock ('ch_psi') call print_clock ('h_psiq') WRITE( stdout, * ) call print_clock ('u_kq') call print_clock ('h_psi') WRITE( stdout, * ) call print_clock ('apply_p') call print_clock ('apply_vel') WRITE( stdout, * ) call print_clock ('j_para') call print_clock ('biot_savart') call print_clock ('c_sigma') WRITE( stdout, * ) WRITE( stdout, * ) ' General routines' call print_clock ('calbec') call print_clock ('fft') call print_clock ('ffts') call print_clock ('fftw') call print_clock ('cinterpolate') call print_clock ('davcio') call print_clock ('write_rec') WRITE( stdout, * ) #ifdef __MPI WRITE( stdout, * ) ' Parallel routines' call print_clock ('reduce') #endif END SUBROUTINE print_clock_gipaw !----------------------------------------------------------------------- ! GIPAW setup !----------------------------------------------------------------------- SUBROUTINE gipaw_setup USE kinds, ONLY : DP USE io_global, ONLY : stdout, ionode USE ions_base, ONLY : tau, nat, ntyp => nsp, atm USE atom, ONLY : rgrid USE wvfct, ONLY : nbnd, et, wg, npwx USE lsda_mod, ONLY : nspin, lsda USE scf, ONLY : v, vrs, vltot, rho, rho_core, kedtau USE gvect, ONLY : ngm USE fft_base, ONLY : dfftp USE gvecs, ONLY : doublegrid USE klist, ONLY : xk, degauss, ngauss, nks, nelec USE constants, ONLY : degspin, pi USE paw_gipaw, ONLY : paw_recon, paw_nkb, paw_vkb, paw_becp, & read_recon, read_recon_paratec, set_paw_upf USE symm_base, ONLY : nsym, s USE uspp_param, ONLY : upf USE mp_global, ONLY : inter_pool_comm USE mp, ONLY : mp_max, mp_min USE dfunct, only : newd IMPLICIT none integer :: ik, nt, ibnd ! logical :: nlcc_any real(dp) :: emin, emax ! integer :: il, lm, l, m, lm1, lm2, m1, m2, abs_m1, abs_m2 integer :: sign_m1, sign_m2, il1, il2, l1, l2, j, kkpsi, nrc real(dp) :: alpha_lm, beta_lm integer, allocatable :: lm2l ( : ), lm2m ( : ) integer :: kkpsi_max real(dp), allocatable :: work(:), kinetic_aephi(:), kinetic_psphi(:) real(dp), allocatable :: aephi_dvloc_dr(:), psphi_dvloc_dr(:) real(dp) :: mysum1 ( 3, lmaxx ) !TMPTMPTMP real(dp) :: mysum2 ( 3, 1:lmaxx ) !TMPTMPTMP logical :: vloc_set INTEGER :: core_orb REAL ( dp ) :: integral, occupation ! call start_clock ('gipaw_setup') ! Test whether the symmetry operations map the Cartesian axis to each ! other - if not, remove them (how to check the k point mesh then? - oops! !*apsi* CALL test_symmetries ( s, nsym ) ! initialize pseudopotentials call init_us_1 ! initialise data, also for the case that no GIPAW is present IF ( .NOT. ALLOCATED ( paw_recon ) ) ALLOCATE ( paw_recon(ntyp) ) paw_recon(:)%gipaw_data_in_upf_file = .FALSE. paw_recon(:)%paw_nbeta = 0 paw_recon(:)%paw_nh = 0 paw_recon(:)%paw_kkbeta = 0 paw_recon(:)%gipaw_ncore_orbital = 0 paw_recon(:)%vloc_present = .FALSE. DO nt = 1, ntyp paw_recon(nt)%paw_lll(:) = 0 END DO ! Read in qe format DO nt = 1, ntyp IF ( read_recon_in_paratec_fmt ) THEN ! Read in paratec format CALL read_recon_paratec ( file_reconstruction(nt), nt, & paw_recon(nt), vloc_set ) IF ( .NOT. vloc_set .AND. job == "g-tensor" ) THEN CALL errore ( "gipaw_setup", & "no local potential set in read_recon_paratec", 1 ) stop END IF ELSE CALL set_paw_upf (nt, upf(nt)) CALL read_recon ( file_reconstruction(nt), nt, paw_recon(nt) ) !!!paw_recon(nt)%paw_nbeta = 0 END IF END DO if ( iverbosity > 20 ) then ! Write the wave functions and local potentials for debugging/testing do nt = 1, ntyp do il = 1, paw_recon(nt)%paw_nbeta do j = 1, MIN(SIZE(rgrid(nt)%r),SIZE(paw_recon(nt)%aephi(il)%psi)) write(1000+nt,*) rgrid(nt)%r(j), paw_recon(nt)%aephi(il)%psi(j) write(1100+nt,*) rgrid(nt)%r(j), paw_recon(nt)%psphi(il)%psi(j) end do write(1000+nt,*) " " write(1100+nt,*) " " end do end do do nt = 1, ntyp do j = 1, MIN(SIZE(rgrid(nt)%r),SIZE(paw_recon(nt)%gipaw_ae_vloc)) write(1200+nt,*) rgrid(nt)%r(j), paw_recon(nt)%gipaw_ae_vloc(j) write(1300+nt,*) rgrid(nt)%r(j), paw_recon(nt)%gipaw_ps_vloc(j) end do write(1200+nt,*) " " write(1300+nt,*) " " end do end if ! initialize paw do nt = 1, ntyp do il = 1, paw_recon(nt)%paw_nbeta IF ( paw_recon(nt)%psphi(il)%label%rc < -0.99_dp ) THEN rc(nt,paw_recon(nt)%psphi(il)%label%l) = 1.6_dp rc(nt,paw_recon(nt)%aephi(il)%label%l) = 1.6_dp paw_recon(nt)%psphi(il)%label%rc & = rc(nt,paw_recon(nt)%psphi(il)%label%l) paw_recon(nt)%aephi(il)%label%rc & = rc(nt,paw_recon(nt)%aephi(il)%label%l) ELSE rc(nt,paw_recon(nt)%psphi(il)%label%l) & = paw_recon(nt)%psphi(il)%label%rc rc(nt,paw_recon(nt)%aephi(il)%label%l) & = paw_recon(nt)%aephi(il)%label%rc END IF enddo enddo call init_gipaw_1() allocate ( paw_vkb(npwx,paw_nkb) ) allocate ( paw_becp(paw_nkb,nbnd) ) allocate ( paw_becp2(paw_nkb,nbnd) ) allocate ( radial_integral_diamagnetic(paw_nkb,paw_nkb,ntypx) ) allocate ( radial_integral_paramagnetic(paw_nkb,paw_nkb,ntypx) ) allocate ( radial_integral_diamagnetic_so(paw_nkb,paw_nkb,ntypx) ) allocate ( radial_integral_paramagnetic_so(paw_nkb,paw_nkb,ntypx) ) allocate ( radial_integral_rmc(paw_nkb,paw_nkb,ntypx) ) radial_integral_diamagnetic = 0.0_dp radial_integral_paramagnetic = 0.0_dp radial_integral_diamagnetic_so = 0.0_dp radial_integral_paramagnetic_so = 0.0_dp radial_integral_rmc = 0.0_dp do nt=1, ntyp do il1=1, paw_recon(nt)%paw_nbeta l1 = paw_recon(nt)%psphi(il1)%label%l kkpsi = paw_recon(nt)%aephi(il1)%kkpsi nrc = paw_recon(nt)%psphi(il1)%label%nrc allocate ( work(kkpsi) ) do il2 = 1, paw_recon(nt)%paw_nbeta l2 = paw_recon(nt)%psphi(il2)%label%l IF ( l1 /= l2 ) CYCLE ! ! NMR shielding, diamagnetic ! do j = 1, nrc work(j) = (paw_recon(nt)%aephi(il1)%psi(j)*paw_recon(nt)%aephi(il2)%psi(j)-& paw_recon(nt)%psphi(il1)%psi(j)*paw_recon(nt)%psphi(il2)%psi(j))/rgrid(nt)%r(j) enddo CALL simpson( nrc, work, rgrid(nt)%rab(:nrc), & radial_integral_diamagnetic(il1,il2,nt) ) if (iverbosity > 10) then write(stdout,*) "DIA (NMR) :", nt, l1, l2, & radial_integral_diamagnetic(il1,il2,nt) & * alpha ** 2 * 1e6 * 4 end if ! ! NMR shielding, paramagnetic ! ! calculate radial integration on atom site ! - ! do j = 1, nrc work(j) = & ( paw_recon(nt)%aephi(il1)%psi(j) * paw_recon(nt)%aephi(il2)%psi(j) & - paw_recon(nt)%psphi(il1)%psi(j) * paw_recon(nt)%psphi(il2)%psi(j) ) & / rgrid(nt)%r(j) ** 3 end do call simpson( nrc, work, rgrid(nt)%rab(:nrc), & radial_integral_paramagnetic(il1,il2,nt) ) if (iverbosity > 10) then write(stdout,*) "PARA (NMR):", nt, l1, l2, & radial_integral_paramagnetic(il1,il2,nt) & * alpha ** 2 * 1e6 * 4 end if ! Calculate the radial integral only if the radial potential ! is present IF ( .NOT. paw_recon(nt)%vloc_present ) CYCLE ! ! g tensor, relativistic mass correction ! ALLOCATE ( kinetic_aephi ( kkpsi ), kinetic_psphi ( kkpsi ) ) CALL radial_kinetic_energy ( l2, rgrid(nt)%r(:nrc), & paw_recon(nt)%aephi(il2)%psi(:nrc), kinetic_aephi(:nrc) ) CALL radial_kinetic_energy ( l2, rgrid(nt)%r(:nrc), & paw_recon(nt)%psphi(il2)%psi(:nrc), kinetic_psphi(:nrc) ) do j = 1, nrc work(j) = ( paw_recon(nt)%aephi(il1)%psi(j) * kinetic_aephi(j) & - paw_recon(nt)%psphi(il1)%psi(j) * kinetic_psphi(j) ) end do DEALLOCATE ( kinetic_aephi, kinetic_psphi ) CALL simpson ( nrc, work, rgrid(nt)%rab(:nrc), & radial_integral_rmc(il1,il2,nt) ) if (iverbosity > 10) then write(stdout,*) "RMC (SO) :", nt, l1, l2, & radial_integral_rmc(il1,il2,nt) end if ALLOCATE ( aephi_dvloc_dr ( nrc ), psphi_dvloc_dr ( nrc ) ) CALL radial_derivative ( rgrid(nt)%r(:nrc), & paw_recon(nt)%gipaw_ae_vloc(:nrc), & aephi_dvloc_dr(:nrc) ) CALL radial_derivative ( rgrid(nt)%r(:nrc), & paw_recon(nt)%gipaw_ps_vloc(:nrc), & psphi_dvloc_dr ( :nrc ) ) ! ! g tensor, diamagnetic ! do j = 1, nrc work(j) = ( paw_recon(nt)%aephi(il1)%psi(j) * aephi_dvloc_dr(j) & * paw_recon(nt)%aephi(il2)%psi(j) - paw_recon(nt)%psphi(il1)%psi(j) & * psphi_dvloc_dr(j) * paw_recon(nt)%psphi(il2)%psi(j) ) & * rgrid(nt)%r(j) end do call simpson( nrc, work, rgrid(nt)%rab(:nrc), & radial_integral_diamagnetic_so(il1,il2,nt) ) if (iverbosity > 10) then write(stdout,*) "DIA (SO) :", nt, l1, l2, & radial_integral_diamagnetic_so(il1,il2,nt) * alpha end if ! ! g tensor, paramagnetic ! do j = 1, nrc work(j) = ( paw_recon(nt)%aephi(il1)%psi(j) * aephi_dvloc_dr(j) & * paw_recon(nt)%aephi(il2)%psi(j) - paw_recon(nt)%psphi(il1)%psi(j) & * psphi_dvloc_dr(j) * paw_recon(nt)%psphi(il2)%psi(j) ) & / rgrid(nt)%r(j) end do if ( iverbosity > 20 ) then if ( l1 == 0 ) then do j = 1, nrc write(90,*) rgrid(nt)%r(j), work(j)*rgrid(nt)%r(j)**2 end do write(90,*) "" end if end if call simpson( nrc,work,rgrid(nt)%rab(:nrc), & radial_integral_paramagnetic_so(il1,il2,nt) ) if ( iverbosity > 10 ) then write(stdout,*) "PARA (SO) :", nt, l1, l2, & radial_integral_paramagnetic_so(il1,il2,nt) * alpha end if DEALLOCATE ( aephi_dvloc_dr, psphi_dvloc_dr ) enddo DEALLOCATE ( work ) enddo enddo ! terms for paramagnetic allocate ( lx ( lmaxx**2, lmaxx**2 ) ) allocate ( ly ( lmaxx**2, lmaxx**2 ) ) allocate ( lz ( lmaxx**2, lmaxx**2 ) ) allocate ( lm2l ( lmaxx**2 ), lm2m ( lmaxx**2 ) ) lm = 0 do l = 0, lmaxx - 1 do m = 0, l lm = lm + 1 lm2l ( lm ) = l lm2m ( lm ) = m if ( m /= 0 ) then lm = lm + 1 lm2l ( lm ) = l lm2m ( lm ) = - m end if end do end do lx = 0.0_dp ly = 0.0_dp lz = 0.0_dp do lm2 = 1, lmaxx**2 do lm1 = 1, lmaxx**2 if ( lm2l ( lm1 ) /= lm2l ( lm2 ) ) cycle l = lm2l ( lm1 ) m1 = lm2m ( lm1 ) m2 = lm2m ( lm2 ) ! L_x, L_y if ( m2 == 0 ) then if ( m1 == -1 ) then lx ( lm1, lm2 ) = - sqrt(real(l*(l+1),dp)) / sqrt(2.0_dp) else if ( m1 == +1 ) then ly ( lm1, lm2 ) = + sqrt(real(l*(l+1),dp)) / sqrt(2.0_dp) end if else if ( m1 == 0 ) then if ( m2 == -1 ) then lx ( lm1, lm2 ) = + sqrt(real(l*(l+1),dp)) / sqrt(2.0_dp) else if ( m2 == +1 ) then ly ( lm1, lm2 ) = - sqrt(real(l*(l+1),dp)) / sqrt(2.0_dp) end if else abs_m1 = abs ( m1 ) abs_m2 = abs ( m2 ) sign_m1 = sign ( 1, m1 ) sign_m2 = sign ( 1, m2 ) alpha_lm = sqrt(real(l*(l+1)-abs_m2*(abs_m2+1),dp)) beta_lm = sqrt(real(l*(l+1)-abs_m2*(abs_m2-1),dp)) if ( abs_m1 == abs_m2 + 1 ) then lx ( lm1, lm2 ) =-( sign_m2 - sign_m1 ) * alpha_lm / 4.0_dp ly ( lm1, lm2 ) = ( sign_m2 + sign_m1 ) * alpha_lm / 4.0_dp & / sign_m2 else if ( abs_m1 == abs_m2 - 1 ) then lx ( lm1, lm2 ) =-( sign_m2 - sign_m1 ) * beta_lm / 4.0_dp ly ( lm1, lm2 ) =-( sign_m2 + sign_m1 ) * beta_lm / 4.0_dp & / sign_m2 end if end if ! L_z if ( m1 == - m2 ) then lz ( lm1, lm2 ) = - m2 end if end do end do if (iverbosity > 20) then write(stdout,'(A)') "lx:" write(stdout,'(9F8.5)') lx write(stdout,'(A)') "ly:" write(stdout,'(9F8.5)') ly write(stdout,'(A)') "lz:" write(stdout,'(9F8.5)') lz ! Checks mysum1 = 0 mysum2 = 0 do lm2 = 1, lmaxx**2 do lm1 = 1, lmaxx**2 if ( lm2l ( lm1 ) /= lm2l ( lm2 ) ) cycle l = lm2l ( lm2 ) mysum1(1,l+1) = mysum1(1,l+1) + lx(lm1,lm2) mysum2(1,l+1) = mysum2(1,l+1) + lx(lm1,lm2)**2 mysum1(2,l+1) = mysum1(2,l+1) + ly(lm1,lm2) mysum2(2,l+1) = mysum2(2,l+1) + ly(lm1,lm2)**2 mysum1(3,l+1) = mysum1(3,l+1) + lz(lm1,lm2) mysum2(3,l+1) = mysum2(3,l+1) + lz(lm1,lm2)**2 end do end do write(stdout,'(A,9F8.4)') "Debug, sum1: x = ", mysum1(1,:) write(stdout,'(A,9F8.4)') "Debug, sum1: y = ", mysum1(2,:) write(stdout,'(A,9F8.4)') "Debug, sum1: z = ", mysum1(3,:) write(stdout,'(A,9F8.4)') "Debug, sum2: x = ", mysum2(1,:) write(stdout,'(A,9F8.4)') "Debug, sum2: y = ", mysum2(2,:) write(stdout,'(A,9F8.4)') "Debug, sum2: z = ", mysum2(3,:) end if deallocate ( lm2l, lm2m ) ! Compute the shift due to core orbitals DO nt = 1, ntyp IF ( paw_recon(nt)%gipaw_ncore_orbital == 0 ) CYCLE ALLOCATE ( work(rgrid(nt)%mesh) ) nmr_shift_core(nt) = 0.0 DO core_orb = 1, paw_recon(nt)%gipaw_ncore_orbital DO j = 1, SIZE(work) work(j) = paw_recon(nt)%gipaw_core_orbital(j,core_orb) ** 2 & / rgrid(nt)%r(j) END DO CALL simpson( SIZE(work), work, rgrid(nt)%rab(:), & integral ) occupation = 2 * ( & 2 * paw_recon(nt)%gipaw_core_orbital_l(core_orb) + 1 ) nmr_shift_core(nt) = nmr_shift_core(nt) + occupation * integral END DO DEALLOCATE ( work ) nmr_shift_core(nt) = nmr_shift_core(nt) * 17.75045395 * 1e-6 END DO WRITE ( stdout, '()' ) DO nt = 1, ntyp IF ( paw_recon(nt)%gipaw_ncore_orbital == 0 ) THEN WRITE ( stdout, '( 3A, F8.3)' ) "NMR: species ", & TRIM ( atm(nt) ), & ", no information on the core" ELSE WRITE ( stdout, '( 3A, F8.3)' ) "NMR: species ", & TRIM ( atm(nt) ), & ", contribution to shift due to core = ", & nmr_shift_core(nt) * 1e6 END IF END DO WRITE ( stdout, '()' ) ! computes the total local potential (external+scf) on the smooth grid call setlocal call set_vrs (vrs, vltot, v%of_r, kedtau, v%kin_r, dfftp%nnr, nspin, doublegrid) ! compute the D for the pseudopotentials call newd ! set non linear core correction stuff !! nlcc_any = ANY ( upf(1:ntyp)%nlcc ) !!if (nlcc_any) allocate (drc( ngm, ntyp)) !! setup all gradient correction stuff !!call setup_dgc ! computes the number of occupied bands for each k point nbnd_occ (:) = 0 do ik = 1, nks do ibnd = 1, nbnd if ( wg(ibnd,ik) > 1e-6 ) then nbnd_occ(ik) = ibnd end if end do end do ! computes alpha_pv emin = et (1, 1) do ik = 1, nks do ibnd = 1, nbnd emin = min (emin, et (ibnd, ik) ) enddo enddo #ifdef __MPI ! find the minimum across pools call mp_min( emin, inter_pool_comm ) #endif if (degauss.ne.0.0_dp) then call errore('gipaw_setup', 'implemented only for insulators', -1) else emax = et (1, 1) do ik = 1, nks do ibnd = 1, nbnd emax = max (emax, et (ibnd, ik) ) enddo enddo #ifdef __MPI ! find the maximum across pools call mp_max( emax, inter_pool_comm ) #endif alpha_pv = 2.0_dp * (emax - emin) endif ! avoid zero value for alpha_pv alpha_pv = max (alpha_pv, 1.0d-2) call stop_clock('gipaw_setup') CONTAINS SUBROUTINE radial_kinetic_energy ( l, rdata, ydata, kin_ydata ) USE splinelib INTEGER, INTENT ( IN ) :: l REAL(dp), INTENT ( IN ) :: rdata ( : ), ydata ( : ) REAL(dp), INTENT ( OUT ) :: kin_ydata ( : ) REAL(dp) :: d1 d1 = ( ydata(2) - ydata(1) ) / ( rdata(2) - rdata(1) ) CALL spline ( rdata, ydata, 0.0_dp, d1, kin_ydata ) kin_ydata = - kin_ydata + l*(l+1) * ydata / rdata ** 2 END SUBROUTINE radial_kinetic_energy SUBROUTINE radial_derivative ( rdata, ydata, dydata_dr ) USE splinelib ! ydata passed as y * r REAL(dp), INTENT ( IN ) :: rdata ( : ), ydata ( : ) REAL(dp), INTENT ( OUT ) :: dydata_dr ( : ) INTEGER :: j REAL(dp) :: d1, tab_d2y ( SIZE ( ydata ) ) d1 = ( ydata(2) - ydata(1) ) / ( rdata(2) - rdata(1) ) CALL spline ( rdata, ydata, 0.0_dp, d1, tab_d2y ) DO j = 1, SIZE ( ydata ) dydata_dr ( j ) = & ( splint_deriv ( rdata, ydata, tab_d2y, rdata ( j ) ) & - ydata ( j ) / rdata ( j ) ) / rdata ( j ) END DO END SUBROUTINE radial_derivative END SUBROUTINE gipaw_setup !**************************************************************************** FUNCTION spline_integration ( xdata, ydata ) USE splinelib, ONLY : spline IMPLICIT NONE ! Return type REAL ( dp ) :: spline_integration ! Arguments REAL ( dp ), INTENT ( IN ) :: xdata(:), ydata(:) ! Local INTEGER :: n REAL ( dp ) :: startd, startu REAL ( dp ) :: d2y(SIZE(xdata)) !-------------------------------------------------------------------------- IF ( SIZE ( xdata ) /= SIZE ( ydata ) ) & CALL errore ( "spline_interpolation", & "sizes of arguments do not match", 1 ) startu = ( ydata(2) - ydata(1) ) / ( xdata(2) - xdata(1) ) startu = 0.0 startd = 0.0 CALL spline ( xdata, ydata, startu, startd, d2y ) spline_integration = 0.0 DO n = 1, SIZE ( xdata ) spline_integration = spline_integration & + splint_integr ( xdata, ydata, d2y, xdata(n) ) END DO END FUNCTION spline_integration !**************************************************************************** FUNCTION spline_integration_mirror ( xdata, ydata ) ! ! Like 'spline_integration' but assumes the function to be symmetric ! on x axis [i.e. f(-x) = f(x) ] USE splinelib, ONLY : spline IMPLICIT NONE ! Return type REAL ( dp ) :: spline_integration_mirror ! Arguments REAL ( dp ), INTENT ( IN ) :: xdata(:), ydata(:) ! Local INTEGER :: n REAL ( dp ) :: startd, startu REAL ( dp ) :: xdata2(2*SIZE(xdata)), ydata2(2*SIZE(ydata)) REAL ( dp ) :: d2y(2*SIZE(xdata)) !-------------------------------------------------------------------------- IF ( SIZE ( xdata ) /= SIZE ( ydata ) ) & CALL errore ( "spline_interpolation", & "sizes of arguments do not match", 1 ) xdata2(SIZE ( xdata ):1:-1) = - xdata xdata2(SIZE ( xdata )+1:) = xdata ydata2(SIZE ( xdata ):1:-1) = ydata ydata2(SIZE ( xdata )+1:) = ydata startu = ( ydata(2) - ydata(1) ) / ( xdata(2) - xdata(1) ) startu = 0.0 startd = 0.0 CALL spline ( xdata2, ydata2, startu, startd, d2y ) spline_integration_mirror = 0.0 DO n = 1, SIZE ( xdata2 ) spline_integration_mirror = spline_integration_mirror & + splint_integr ( xdata2, ydata2, d2y, xdata2(n) ) END DO spline_integration_mirror = spline_integration_mirror / 2 END FUNCTION spline_integration_mirror !**************************************************************************** FUNCTION splint_integr ( xdata, ydata, d2y, x ) USE splinelib, ONLY : spline IMPLICIT NONE ! Return type REAL ( dp ) :: splint_integr ! Arguments REAL ( dp ), INTENT ( IN ) :: xdata(:), ydata(:), d2y(:), x ! Local INTEGER :: khi, klo, xdim REAL ( dp ) :: a, b, da, db, h !-------------------------------------------------------------------------- xdim = SIZE( xdata ) klo = 1 khi = xdim klo = MAX( MIN( locate( xdata, x ), ( xdim - 1 ) ), 1 ) khi = klo + 1 h = xdata(khi) - xdata(klo) a = ( xdata(khi) - x ) / h b = ( x - xdata(klo) ) / h da = -1 / h db = 1 / h splint_integr = -0.5 * ydata(klo) / da + 0.5 * ydata(khi) / db & + ( 0.25 / da * d2y(klo) & + ( -0.25 / db * d2y(khi) ) ) & * ( h**2 ) / 6.D0 END FUNCTION splint_integr !**************************************************************************** !------------------------------------------------------------------- FUNCTION locate( xx, x ) !------------------------------------------------------------------- ! IMPLICIT NONE ! REAL(DP), INTENT(IN) :: xx(:) REAL(DP), INTENT(IN) :: x ! INTEGER :: locate INTEGER :: n, jl, jm, ju LOGICAL :: ascnd ! ! n = SIZE( xx ) ascnd = ( xx(n) >= xx(1) ) jl = 0 ju = n + 1 ! main_loop: DO ! IF ( ( ju - jl ) <= 1 ) EXIT main_loop ! jm = ( ju + jl ) / 2 ! IF ( ascnd .EQV. ( x >= xx(jm) ) ) THEN ! jl = jm ! ELSE ! ju = jm ! END IF ! END DO main_loop ! IF ( x == xx(1) ) THEN ! locate = 1 ! ELSE IF ( x == xx(n) ) THEN ! locate = n - 1 ! ELSE ! locate = jl ! END IF ! END FUNCTION locate !**************************************************************************** FUNCTION spline_mirror_extrapolate ( xdata, ydata, x ) USE splinelib, ONLY : spline, splint IMPLICIT NONE ! Return type REAL ( dp ) :: spline_mirror_extrapolate ! Arguments REAL ( dp ), INTENT ( IN ) :: xdata(:), ydata(:), x ! Local INTEGER :: n REAL ( dp ) :: startd, startu REAL ( dp ) :: xdata2(2*SIZE(xdata)), ydata2(2*SIZE(ydata)) REAL ( dp ) :: d2y(2*SIZE(xdata)) !-------------------------------------------------------------------------- IF ( SIZE ( xdata ) /= SIZE ( ydata ) ) & CALL errore ( "spline_mirror_extrapolate", & "sizes of arguments do not match", 1 ) n = SIZE ( xdata ) xdata2(n:1:-1) = - xdata xdata2(n+1:) = xdata ydata2(n:1:-1) = ydata ydata2(n+1:) = ydata startu = 0.0 startd = 0.0 CALL spline ( xdata2, ydata2, startu, startd, d2y ) spline_mirror_extrapolate = splint ( xdata2, ydata2, d2y, x ) END FUNCTION spline_mirror_extrapolate !**************************************************************************** SUBROUTINE radial_extrapolation ( x, y, x_extrapolate, y_extrapolate, & norders ) IMPLICIT NONE ! Arguments REAL ( dp ), INTENT ( IN ) :: x(:), y(:) REAL ( dp ), INTENT ( IN ) :: x_extrapolate(:) REAL ( dp ), INTENT ( OUT ) :: y_extrapolate(:) INTEGER, INTENT ( IN ) :: norders ! Local INTEGER :: n, i, j REAL ( dp ) :: a(0:norders,0:norders), b(0:norders), c(0:norders) !-------------------------------------------------------------------------- ! Dirac delta function do j = 0, norders a(0:norders,j) = x(1:norders+1) ** j b(0:norders) = y(1:norders+1) END DO CALL invert ( a, norders + 1 ) c = MATMUL ( a, b ) y_extrapolate = 0.0 DO i = 1, SIZE ( x_extrapolate ) DO j = 0, norders y_extrapolate(i) = y_extrapolate(i) + c(j) * x_extrapolate(i) ** j END DO END DO END SUBROUTINE radial_extrapolation !**************************************************************************** SUBROUTINE invert ( a, n ) IMPLICIT NONE ! Arguments INTEGER, INTENT ( IN ) :: n REAL ( dp ), INTENT ( INOUT ) :: a(n,n) ! Local INTEGER :: ipvt(n) INTEGER :: info REAL ( dp ) :: cwork(n) !-------------------------------------------------------------------------- CALL dgetrf ( n, n, a, n, ipvt, info ) IF ( info /= 0 ) & CALL errore ( "invert_in_hypefile", "dgetrf failed", ABS ( info ) ) CALL dgetri ( n, a, n, ipvt, cwork, n, info ) IF ( info /= 0 ) & CALL errore ( "invert_in_hypefile", "dgetri failed", ABS ( info ) ) END SUBROUTINE invert !----------------------------------------------------------------------- ! Test whether symmetry axis map into each other !----------------------------------------------------------------------- SUBROUTINE test_symmetries ( s, nsym ) USE cell_base, ONLY : at, bg IMPLICIT NONE ! Arguments INTEGER, INTENT ( INOUT ) :: s(3,3,48) INTEGER, INTENT ( INOUT ) :: nsym ! Local INTEGER :: i, isym, j INTEGER :: s_new(3,3,48) INTEGER :: isym_now REAL ( dp ) :: vect(3,3), vec2(3), vec3(3), vec4(3) REAL ( dp ) :: vect_len, vec4_len !-------------------------------------------------------------------------- vect = 0.0 vect(1,1) = 1.0 vect(2,2) = 1.0 vect(3,3) = 1.0 isym_now = 0 DO isym = 1, nsym DO i = 1, 3 write(6,*) ">>>>>>>>>> ", i, isym write(6,'(A,3F12.6)') "AAA ", vect(:,i) ! Transfer into reciprocal lattice vectors vec2 = MATMUL ( TRANSPOSE ( bg ), vect(:,i) ) write(6,'(A,3F12.6)') "BBB ", vec2 ! Multiply with symmetry operation vec3 = MATMUL ( s(:,:,isym), vec2 ) write(6,'(A,3F12.6)') "CCC ", vec3 ! Transfer into Cartesian coordinates vec4 = MATMUL ( at, vec3 ) write(6,'(A,3F12.6)') "DDD ", vec4 ! Check if the length is the same... vect_len = SQRT ( SUM ( vect(:,i) ** 2 ) ) vec4_len = SQRT ( SUM ( vec4(:) ** 2 ) ) IF ( ABS ( vect_len - vec4_len ) > 1e-8 ) THEN write(6,*) "DEBUG: ", vect_len, vec4_len CALL errore ( "test_symmetries", & "length of vectors cannot change", -1 ) END IF vec4 = vec4 / vec4_len DO j = 1, 3 vec4(j) = ABS ( vec4(j) ) END DO IF ( ABS ( vec4(1) - 1 ) + ABS ( vec4(2) ) + ABS ( vec4(3) ) > 1e-8 & .AND. ABS ( vec4(1) ) + ABS ( vec4(2) - 1 ) + ABS ( vec4(3) ) > 1e-8 & .AND. ABS ( vec4(1) ) + ABS ( vec4(2) ) + ABS ( vec4(3) - 1 ) > 1e-8 ) THEN ! Symmetry operation does not map one axis to another - remove it ELSE isym_now = isym_now + 1 s_new(:,:,isym_now) = s(:,:,isym) END IF write(6,*) "<<<<<<<<<<<< ", i, isym END DO END DO ! nsym = isym_now ! s = s_new END SUBROUTINE test_symmetries !----------------------------------------------------------------------- END MODULE gipaw_module !----------------------------------------------------------------------- XSpectra/src/paw_read_recon_paratec.f900000644000700200004540000001352512053145630017371 0ustar marsamoscm! ! Copyright (C) 2003-2004 PWSCF 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 read_recon_paratec(filerec) ! ! Read all-electron and pseudo atomic wavefunctions ! needed for PAW reconstruction ! USE ions_base, ONLY : ntyp => nsp use atom, only: mesh, msh, r, rab use kinds, only: DP use parameters, only : ntypx USE io_global, ONLY : stdout use splinelib USE paw_gipaw, ONLY : at_wfc, paw_recon, psphi, aephi, paw_wfc_init implicit none character (len=256), intent ( in ) :: filerec(ntypx) character (len=256) :: readline logical :: file_exists integer :: iostatus, nlines ( ntypx ) integer :: l,j,i,jtyp,kkphi,nbetam real(dp) :: d1 real(dp), allocatable :: xdata(:), tab(:), tab_d2y(:),ae_r(:,:),ps_r(:,:) type(at_wfc),pointer :: aephi2(:,:), psphi2(:,:) ! Atom do jtyp=1,ntyp inquire ( file = filerec(jtyp), exist = file_exists ) if ( .not. file_exists ) then write(6,*) "reconstruction file does not exist: ",TRIM(filerec(jtyp)) call errore("reconstruction file does not exist",TRIM(filerec(jtyp)),0) stop end if open(14,file=filerec(jtyp)) paw_recon(jtyp)%paw_nbeta = 0 nlines ( jtyp ) = 0 do READ ( UNIT = 14, FMT = '( 256A )', IOSTAT = iostatus ) readline IF ( iostatus /= 0 ) THEN EXIT END IF IF ( INDEX ( readline, "#core wavefunctions" ) /= 0 ) THEN EXIT END IF IF ( INDEX ( readline, "#" ) /= 0 ) THEN nlines ( jtyp ) = 0 END IF IF ( INDEX ( readline, "&" ) /= 0 ) THEN paw_recon(jtyp)%paw_nbeta = paw_recon(jtyp)%paw_nbeta + 1 END IF IF ( INDEX ( readline, "&" ) == 0 .AND. & INDEX ( readline, "#" ) == 0 ) THEN nlines ( jtyp ) = nlines ( jtyp ) + 1 END IF end do close(14) enddo nbetam=maxval(paw_recon(:ntyp)%paw_nbeta) allocate( psphi2(ntyp,nbetam) ) allocate( aephi2(ntyp,nbetam) ) call paw_wfc_init(psphi2) call paw_wfc_init(aephi2) allocate(ae_r(ntyp,maxval(nlines(1:ntyp)))) allocate(ps_r(ntyp,maxval(nlines(1:ntyp)))) recphi_read: do jtyp=1,ntyp open(14,file=filerec(jtyp)) rewind(unit=14) recphi_loop: do i=1,paw_recon(jtyp)%paw_nbeta aephi2(jtyp,i)%label%nt=jtyp aephi2(jtyp,i)%label%n=i kkphi = nlines ( jtyp ) aephi2(jtyp,i)%kkpsi=kkphi allocate(aephi2(jtyp,i)%psi(kkphi)) allocate(psphi2(jtyp,i)%psi(kkphi)) read(14,*) readline read(14, FMT = '( 256A )' ) readline IF ( readline(1:6) == "#local" ) THEN read(14, FMT = '( 256A )' ) readline END IF IF ( readline(1:3) /= "#l=" ) THEN WRITE ( UNIT = 6, FMT = '( 2A, ":" )' ) & "Wrong control string in file ", TRIM ( filerec(jtyp) ) WRITE ( UNIT = 6, FMT = '( A )' ) TRIM ( readline ) CALL errore ( "read_recon_paratec", "wrong control string", 0 ) stop END IF read(readline(4:4), FMT = * ) aephi2(jtyp,i)%label%l read(readline(12:), FMT = * ) aephi2(jtyp,i)%label%rc DO j = 1, kkphi read(14,*) ae_r(jtyp,j), aephi2(jtyp,i)%psi(j), & psphi2(jtyp,i)%psi(j) END DO psphi2(jtyp,i)%label%nt=jtyp psphi2(jtyp,i)%label%n=i psphi2(jtyp,i)%label%l=aephi2(jtyp,i)%label%l psphi2(jtyp,i)%label%rc=aephi2(jtyp,i)%label%rc psphi2(jtyp,i)%kkpsi=kkphi ps_r(jtyp,:) = ae_r(jtyp,:) end do recphi_loop close(14) end do recphi_read ! do j = 1, psphi2(1,1)%kkpsi ! write(95,*) psphi2(1,1)%r(j), aephi2(1,1)%psi(j) ! write(96,*) psphi2(1,1)%r(j), psphi2(1,1)%psi(j) ! end do allocate( psphi(ntyp,nbetam) ) allocate( aephi(ntyp,nbetam) ) call paw_wfc_init(psphi) call paw_wfc_init(aephi) do jtyp=1, ntyp do i = 1, paw_recon(jtyp)%paw_nbeta kkphi = aephi2(jtyp,i)%kkpsi allocate( xdata(kkphi), tab(kkphi), tab_d2y(kkphi) ) xdata(:) = ae_r(jtyp,:) tab(:) = aephi2(jtyp,i)%psi(:) ! initialize spline interpolation d1 = (tab(2) - tab(1)) / (xdata(2) - xdata(1)) call spline(xdata, tab, 0.d0, d1, tab_d2y) ! call spline(xdata, tab, tab_d2y) ! use interpolation allocate ( aephi(jtyp,i)%psi(msh(jtyp)) ) aephi(jtyp,i)%label%nt = jtyp aephi(jtyp,i)%label%n = i aephi(jtyp,i)%label%l = aephi2(jtyp,i)%label%l aephi(jtyp,i)%label%rc = aephi2(jtyp,i)%label%rc aephi(jtyp,i)%kkpsi = msh(jtyp) do j = 1, msh(jtyp) aephi(jtyp,i)%psi(j) = splint(xdata, tab, tab_d2y, r(j,jtyp)) end do allocate ( psphi(jtyp,i)%psi(msh(jtyp)) ) xdata(:) = ps_r(jtyp,:) tab(:) = psphi2(jtyp,i)%psi(:) ! initialize spline interpolation d1 = (tab(2) - tab(1)) / (xdata(2) - xdata(1)) call spline(xdata, tab, 0.d0, d1, tab_d2y) ! call spline(xdata, tab, tab_d2y) ! use interpolation allocate ( psphi(jtyp,i)%psi(msh(jtyp)) ) psphi(jtyp,i)%label%nt = jtyp psphi(jtyp,i)%label%n = i psphi(jtyp,i)%label%l = psphi2(jtyp,i)%label%l psphi(jtyp,i)%label%rc = psphi2(jtyp,i)%label%rc psphi(jtyp,i)%kkpsi = msh(jtyp) do j = 1, msh(jtyp) psphi(jtyp,i)%psi(j) = splint(xdata, tab, tab_d2y, r(j,jtyp)) end do deallocate( xdata, tab, tab_d2y) enddo enddo deallocate( psphi2 ) deallocate( aephi2 ) ! do j = 1, aephi(1,1)%kkpsi ! write(85,*) aephi(1,1)%r(j), aephi(1,1)%psi(j) ! write(86,*) psphi(1,1)%r(j), psphi(1,1)%psi(j) ! end do end subroutine read_recon_paratec XSpectra/src/paw_gipaw.f900000644000700200004540000004444112053145630014701 0ustar marsamoscm! ! Copyright (C) 2003-2004 PWSCF 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 . ! MODULE paw_gipaw USE kinds, ONLY: DP USE parameters, ONLY: npsx use radial_grids, ONLY: ndmx !!use gipaw_module, ONLY: nbrx ! ! ... These parameters are needed for the paw variables ! SAVE ! ! REAL(DP) :: & ! paw_betar(ndmx,nbrx,npsx) ! radial beta_{mu} functions ! INTEGER :: & ! paw_nh(npsx), &! number of beta functions per atomic type ! paw_nbeta(npsx), &! number of beta functions ! paw_kkbeta(npsx), &! point where the beta are zero ! paw_lll(nbrx,npsx) ! angular momentum of the beta function ! INTEGER :: & ! paw_nhm, &! max number of different beta functions per atom ! paw_nkb, &! total number of beta functions, with st.fact. ! paw_nqxq, &! size of interpolation table ! paw_lmaxkb, &! max angular momentum ! paw_lmaxq, &! max angular momentum + 1 for Q functions ! paw_nqx ! number of interpolation points ! INTEGER, ALLOCATABLE ::& ! paw_indv(:,:), &! correspondence of betas atomic <-> soli ! paw_nhtol(:,:), &! correspondence n <-> angular momentum ! paw_nhtom(:,:), &! correspondence n <-> magnetic angular m ! paw_nl(:,:), &! number of projectors for each l ! paw_iltonh(:,:,:) ! corresp l, num <--> n for each type ! complex(DP), ALLOCATABLE, TARGET :: & ! paw_vkb(:,:), & ! all beta functions in reciprocal space ! paw_becp(:,:) ! products of wavefunctions and proj ! REAL(DP), ALLOCATABLE :: & ! paw_tab(:,:,:) ! interpolation table for PPs ! ! ! REAL(DP), ALLOCATABLE :: & ! paw_tab_d2y(:,:,:) ! for cubic splines ! ! type wfc_label integer :: na , & ! Atom number nt , & ! Type n , & ! Chi index l , & ! l m , & ! m nrc, & ! index of core radius on mesh nrs ! index of inner core radius (where "f_step" starts) real(DP) :: rc ! paw core radius end type wfc_label type at_wfc type(wfc_label) :: label integer :: kkpsi real(DP) , pointer :: psi(:) end type at_wfc ! TYPE ( at_wfc ), POINTER :: aephi(:,:) ! TYPE ( at_wfc ), POINTER :: psphi(:,:) ! ! LOGICAL, ALLOCATABLE :: vloc_present ( : ) ! REAL(dp), ALLOCATABLE :: gipaw_ae_vloc ( :, : ) ! REAL(dp), ALLOCATABLE :: gipaw_ps_vloc ( :, : ) ! ! LOGICAL, ALLOCATABLE :: gipaw_data_in_upf_file ( : ) ! ! INTEGER, ALLOCATABLE :: gipaw_ncore_orbital ( : ) ! REAL(dp), ALLOCATABLE :: gipaw_core_orbital ( :, :, : ) integer, parameter :: nbrx = 20 INTEGER :: & paw_nkb, & ! total number of beta functions, with st.fact. paw_nqxq, & ! size of interpolation table paw_lmaxkb, & ! max angular momentum paw_lmaxq, & ! max angular momentum + 1 for Q functions paw_nqx ! number of interpolation points complex(DP), ALLOCATABLE :: & paw_vkb(:,:), & ! all beta functions in reciprocal space paw_becp(:,:) ! products of wavefunctions and proj TYPE paw_recon_type REAL(DP) :: & paw_betar(ndmx,nbrx) ! radial beta_{mu} functions INTEGER :: & paw_nh, & ! number of beta functions per atomic type paw_nbeta, & ! number of beta functions paw_kkbeta, & ! point where the beta are zero paw_lll(nbrx) ! angular momentum of the beta function INTEGER, POINTER ::& paw_indv(:), & ! correspondence of betas atomic <-> soli paw_nhtol(:), & ! correspondence n <-> angular momentum paw_nhtom(:), & ! correspondence n <-> magnetic angular m paw_nl(:), & ! number of projectors for each l paw_iltonh(:,:) ! corresp l, num <--> n for each type REAL(DP), POINTER :: & paw_tab(:,:) ! interpolation table for PPs REAL(DP), POINTER :: & paw_tab_d2y(:,:) ! for cubic splines TYPE ( at_wfc ), POINTER :: aephi(:) TYPE ( at_wfc ), POINTER :: psphi(:) LOGICAL :: vloc_present REAL(dp), POINTER :: gipaw_ae_vloc(:) REAL(dp), POINTER :: gipaw_ps_vloc(:) LOGICAL :: gipaw_data_in_upf_file INTEGER :: gipaw_ncore_orbital REAL(dp), POINTER :: gipaw_core_orbital(:,:) INTEGER, POINTER :: gipaw_core_orbital_l(:) END TYPE paw_recon_type TYPE ( paw_recon_type ), ALLOCATABLE :: paw_recon(:) CONTAINS SUBROUTINE paw_wfc_init(phi) ! ! Initialize default values for labe end kkpsi ! implicit none ! Argument TYPE ( at_wfc ), INTENT ( INOUT ) :: phi(:) phi(:)%label%na = 0 phi(:)%label%nt = 0 phi(:)%label%n = 0 phi(:)%label%l = -99 phi(:)%label%m = -99 phi(:)%label%nrc = 0 phi(:)%kkpsi = 0 END SUBROUTINE paw_wfc_init !**************************************************************************** subroutine read_recon ( filerec_sp, jtyp, paw_recon_sp ) ! ! Read all-electron and pseudo atomic wavefunctions ! needed for PAW reconstruction ! use upf_module, only : scan_begin, scan_end use atom, only : rgrid USE io_global, ONLY : stdout IMPLICIT NONE ! Arguments CHARACTER ( LEN = 256 ), INTENT ( IN ) :: filerec_sp INTEGER, INTENT ( IN ) :: jtyp TYPE ( paw_recon_type ), INTENT ( INOUT ) :: paw_recon_sp ! Local INTEGER :: j, i, kkphi ! If the data has already been read from a UPF file IF ( paw_recon_sp%gipaw_data_in_upf_file ) RETURN OPEN ( 14, FILE = filerec_sp ) CALL scan_begin ( 14, 'PAW', .true. ) READ(14,*) paw_recon_sp%paw_nbeta CALL scan_end ( 14, 'PAW' ) CLOSE ( 14 ) ALLOCATE ( paw_recon_sp%psphi(paw_recon_sp%paw_nbeta) ) ALLOCATE ( paw_recon_sp%aephi(paw_recon_sp%paw_nbeta) ) CALL paw_wfc_init ( paw_recon_sp%psphi ) CALL paw_wfc_init ( paw_recon_sp%aephi ) OPEN ( 14, FILE = filerec_sp ) WRITE (stdout,*) "N_AEwfc atom",jtyp,":", paw_recon_sp%paw_nbeta recphi_loop: DO i = 1, paw_recon_sp%paw_nbeta ALLOCATE ( paw_recon_sp%aephi(i)%psi(rgrid(jtyp)%mesh) ) paw_recon_sp%aephi(i)%label%nt=jtyp paw_recon_sp%aephi(i)%label%n=i CALL scan_begin(14,'REC',.false.) CALL scan_begin(14,'kkbeta',.false.) read(14,*) kkphi CALL scan_end(14,'kkbeta') paw_recon_sp%aephi(i)%kkpsi=kkphi CALL scan_begin(14,'L',.false.) read(14,*) paw_recon_sp%aephi(i)%label%l CALL scan_end(14,'L') CALL scan_begin(14,'REC_AE',.false.) read(14,*) ( paw_recon_sp%aephi(i)%psi(j),j=1,kkphi) CALL scan_end(14,'REC_AE') ALLOCATE ( paw_recon_sp%psphi(i)%psi(rgrid(jtyp)%mesh) ) paw_recon_sp%psphi(i)%label%nt = jtyp paw_recon_sp%psphi(i)%label%n = i paw_recon_sp%psphi(i)%label%l = paw_recon_sp%aephi(i)%label%l paw_recon_sp%psphi(i)%kkpsi = kkphi CALL scan_begin(14,'REC_PS',.false.) READ(14,*) ( paw_recon_sp%psphi(i)%psi(j),j=1,kkphi) CALL scan_end(14,'REC_PS') CALL scan_end(14,'REC') END DO recphi_loop CLOSE(14) END SUBROUTINE read_recon !**************************************************************************** subroutine read_recon_paratec ( filerec_sp, jtyp, paw_recon_sp, vloc_set ) ! ! Read all-electron and pseudo atomic wavefunctions ! needed for PAW reconstruction ! use upf_module, only: scan_begin, scan_end USE ions_base, ONLY : ntyp => nsp use atom, only: msh, rgrid use kinds, only: DP use parameters, only : ntypx USE io_global, ONLY : stdout use splinelib IMPLICIT NONE ! Arguments CHARACTER ( LEN = 256 ), INTENT ( IN ) :: filerec_sp INTEGER, INTENT ( IN ) :: jtyp TYPE ( paw_recon_type ), INTENT ( INOUT ) :: paw_recon_sp LOGICAL, INTENT ( OUT ) :: vloc_set ! Local character (len=256) :: readline logical :: file_exists, new_file_format integer :: iostatus, nlines integer :: l,j,i, kkpsi real(dp) :: d1, test1, test2 INTEGER :: local_component type at_wfc_r type(wfc_label) :: label integer :: kkpsi real(DP) , pointer :: r(:) end type at_wfc_r real(dp), allocatable :: xdata(:), tab(:), tab_d2y(:) real(dp), allocatable :: gipaw_ae_vloc2 ( :, : ) real(dp), allocatable :: gipaw_ps_vloc2 ( :, : ) type(at_wfc_r), allocatable :: aephi2_r ( : ), psphi2_r ( : ) type(at_wfc),pointer :: aephi2(:), psphi2(:) ! Atom ! IF ( paw_recon_sp%gipaw_data_in_upf_file ) THEN RETURN END IF IF ( TRIM ( filerec_sp ) == "" ) THEN ! No reconstruction asked for this species paw_recon_sp%paw_nbeta = 0 nlines = 0 RETURN END IF inquire ( file = filerec_sp, exist = file_exists ) if ( .not. file_exists ) then call errore ( "reconstruction file does not exist", & TRIM(filerec_sp), 1 ) stop end if open ( 14, file = filerec_sp ) paw_recon_sp%paw_nbeta = 0 nlines = 0 do READ ( UNIT = 14, FMT = '( 256A )', IOSTAT = iostatus ) readline IF ( iostatus /= 0 ) THEN EXIT END IF IF ( INDEX ( readline, "#core wavefunctions" ) /= 0 ) THEN EXIT END IF IF ( INDEX ( readline, "#" ) /= 0 ) THEN nlines = 0 END IF IF ( INDEX ( readline, "&" ) /= 0 ) THEN paw_recon_sp%paw_nbeta = paw_recon_sp%paw_nbeta + 1 END IF IF ( INDEX ( readline, "&" ) == 0 .AND. & INDEX ( readline, "#" ) == 0 ) THEN nlines = nlines + 1 END IF end do close ( unit = 14 ) allocate( psphi2(paw_recon_sp%paw_nbeta) ) allocate( aephi2(paw_recon_sp%paw_nbeta) ) allocate( psphi2_r(paw_recon_sp%paw_nbeta) ) allocate( aephi2_r(paw_recon_sp%paw_nbeta) ) allocate ( gipaw_ae_vloc2(nlines,paw_recon_sp%paw_nbeta) ) allocate ( gipaw_ps_vloc2(nlines,paw_recon_sp%paw_nbeta) ) call paw_wfc_init ( psphi2 ) call paw_wfc_init ( aephi2 ) paw_recon_sp%vloc_present = .FALSE. open ( 14, file = filerec_sp ) rewind ( unit = 14 ) recphi_loop: do i = 1, paw_recon_sp%paw_nbeta aephi2(i)%label%nt = jtyp aephi2(i)%label%n = i kkpsi = nlines aephi2(i)%kkpsi = kkpsi allocate ( aephi2(i)%psi(kkpsi), aephi2_r(i)%r(kkpsi) ) allocate ( psphi2(i)%psi(kkpsi), psphi2_r(i)%r(kkpsi) ) read(14,*) readline IF ( i == 1 ) new_file_format = .FALSE. read(14, FMT = '( 256A )' ) readline IF ( readline(1:6) == "#local" ) THEN new_file_format = .TRUE. paw_recon_sp%vloc_present = .TRUE. READ ( readline(8:8), * ) local_component read(14, FMT = '( 256A )' ) readline END IF IF ( readline(1:3) /= "#l=" ) THEN WRITE ( UNIT = stdout, FMT = '( 2A, ":" )' ) & "Wrong control string in file ", TRIM ( filerec_sp ) WRITE ( UNIT = stdout, FMT = '( A )' ) TRIM ( readline ) CALL errore ( "read_recon_paratec", "wrong control string", 1 ) stop END IF read(readline(4:4), FMT = * ) aephi2(i)%label%l read(readline(12:), FMT = * ) aephi2(i)%label%rc IF ( new_file_format ) THEN DO j = 1, kkpsi read(14,*) aephi2_r(i)%r(j), aephi2(i)%psi(j), & psphi2(i)%psi(j), & gipaw_ae_vloc2(j,i), gipaw_ps_vloc2(j,i) END DO ELSE DO j = 1, kkpsi read(14,*) aephi2_r(i)%r(j), aephi2(i)%psi(j), & psphi2(i)%psi(j) END DO END IF psphi2(i)%label%nt = jtyp psphi2(i)%label%n = i psphi2(i)%label%l = aephi2(i)%label%l psphi2(i)%label%rc = aephi2(i)%label%rc psphi2(i)%kkpsi = kkpsi psphi2_r(i)%r(:) = aephi2_r(i)%r(:) end do recphi_loop close ( 14 ) ! allocate ( paw_recon_sp%psphi(paw_recon_sp%paw_nbeta) ) allocate ( paw_recon_sp%aephi(paw_recon_sp%paw_nbeta) ) call paw_wfc_init ( paw_recon_sp%psphi ) call paw_wfc_init ( paw_recon_sp%aephi ) IF ( paw_recon_sp%vloc_present ) THEN ALLOCATE ( paw_recon_sp%gipaw_ae_vloc(msh(jtyp)) ) ALLOCATE ( paw_recon_sp%gipaw_ps_vloc(msh(jtyp)) ) END IF vloc_set = .FALSE. do i = 1, paw_recon_sp%paw_nbeta ! AE kkpsi = aephi2(i)%kkpsi allocate( xdata(kkpsi), tab(kkpsi), tab_d2y(kkpsi) ) xdata(:) = aephi2_r(i)%r(:) tab(:) = aephi2(i)%psi(:) ! initialize spline interpolation d1 = ( tab(2) - tab(1) ) / ( xdata(2) - xdata(1) ) call spline ( xdata, tab, 0.0_dp, d1, tab_d2y ) ! use interpolation allocate ( paw_recon_sp%aephi(i)%psi(msh(jtyp)) ) paw_recon_sp%aephi(i)%label%nt = jtyp paw_recon_sp%aephi(i)%label%n = i paw_recon_sp%aephi(i)%label%l = aephi2(i)%label%l paw_recon_sp%aephi(i)%label%rc = aephi2(i)%label%rc paw_recon_sp%aephi(i)%kkpsi = msh(jtyp) do j = 1, msh(jtyp) paw_recon_sp%aephi(i)%psi(j) & = splint ( xdata, tab, tab_d2y, rgrid(jtyp)%r(j) ) end do ! PS allocate ( paw_recon_sp%psphi(i)%psi(msh(jtyp)) ) xdata(:) = psphi2_r(i)%r(:) tab(:) = psphi2(i)%psi(:) ! initialize spline interpolation d1 = ( tab(2) - tab(1) ) / ( xdata(2) - xdata(1) ) call spline ( xdata, tab, 0.0_dp, d1, tab_d2y ) ! use interpolation allocate ( paw_recon_sp%psphi(i)%psi(msh(jtyp)) ) paw_recon_sp%psphi(i)%label%nt = jtyp paw_recon_sp%psphi(i)%label%n = i paw_recon_sp%psphi(i)%label%l = psphi2(i)%label%l paw_recon_sp%psphi(i)%label%rc = psphi2(i)%label%rc paw_recon_sp%psphi(i)%kkpsi = msh(jtyp) !paw_recon_sp%psphi(i)%r(1:msh(jtyp)) = r(1:msh(jtyp),jtyp) do j = 1, msh(jtyp) paw_recon_sp%psphi(i)%psi(j) = splint(xdata, tab, tab_d2y, rgrid(jtyp)%r(j)) end do ! for the local potential; it is the same for all components, choose 1 IF ( paw_recon_sp%vloc_present .AND. i == 1 ) THEN tab(:) = gipaw_ae_vloc2(:kkpsi,i) d1 = ( gipaw_ae_vloc2(2,i) - gipaw_ae_vloc2(1,i) ) & / ( xdata(2) - xdata(1) ) call spline(xdata, tab, 0.0_dp, d1, tab_d2y) DO j = 1, msh(jtyp) paw_recon_sp%gipaw_ae_vloc(j) & = splint ( xdata, tab, tab_d2y, rgrid(jtyp)%r(j) ) END DO END IF ! This assumes that the FIRST projector on a given channel is the ! local component IF ( paw_recon_sp%vloc_present & .AND. paw_recon_sp%aephi(i)%label%l == local_component & .AND. .NOT. vloc_set ) THEN tab(:) = gipaw_ps_vloc2(:kkpsi,i) d1 = ( gipaw_ps_vloc2(2,i ) - gipaw_ps_vloc2(1,i) ) & / ( xdata(2) - xdata(1) ) call spline ( xdata, tab, 0.0_dp, d1, tab_d2y ) DO j = 1, msh(jtyp) paw_recon_sp%gipaw_ps_vloc(j) & = splint ( xdata, tab, tab_d2y, rgrid(jtyp)%r(j)) END DO vloc_set = .TRUE. END IF deallocate( xdata, tab, tab_d2y) end do deallocate( psphi2 ) deallocate( aephi2 ) deallocate( psphi2_r ) deallocate( aephi2_r ) DEALLOCATE ( gipaw_ae_vloc2 ) DEALLOCATE ( gipaw_ps_vloc2 ) end subroutine read_recon_paratec subroutine set_paw_upf ( is, upf) ! ! interface between the UPF pseudo type and the internal representation ! of the PAW-related variables ! USE pseudo_types USE ions_base, ONLY : nsp USE atom, ONLY: rgrid implicit none ! INTEGER, INTENT(IN) :: is TYPE (pseudo_upf) :: upf ! INTEGER :: nb ! IF ( upf%has_gipaw ) THEN IF ( .NOT. ALLOCATED ( paw_recon ) ) THEN !CG ALLOCATE ( paw_recon(nsp) ) paw_recon(:)%gipaw_data_in_upf_file = .FALSE. END IF paw_recon(is)%paw_nbeta = upf%gipaw_wfs_nchannels paw_recon(is)%vloc_present = .TRUE. paw_recon(is)%gipaw_data_in_upf_file = .TRUE. paw_recon(is)%gipaw_ncore_orbital = upf%gipaw_ncore_orbitals ALLOCATE ( paw_recon(is)%gipaw_core_orbital(upf%mesh,upf%gipaw_ncore_orbitals) ) ALLOCATE ( paw_recon(is)%gipaw_core_orbital_l(upf%gipaw_ncore_orbitals) ) paw_recon(is)%gipaw_core_orbital(:upf%mesh,:upf%gipaw_ncore_orbitals) & = upf%gipaw_core_orbital(:upf%mesh,:upf%gipaw_ncore_orbitals) paw_recon(is)%gipaw_core_orbital_l(:upf%gipaw_ncore_orbitals) & = upf%gipaw_core_orbital_l(:upf%gipaw_ncore_orbitals) ALLOCATE ( paw_recon(is)%gipaw_ae_vloc(upf%mesh) ) ALLOCATE ( paw_recon(is)%gipaw_ps_vloc(upf%mesh) ) paw_recon(is)%gipaw_ae_vloc(:upf%mesh) = upf%gipaw_vlocal_ae(:upf%mesh) paw_recon(is)%gipaw_ps_vloc(:upf%mesh) = upf%gipaw_vlocal_ps(:upf%mesh) ALLOCATE ( paw_recon(is)%aephi(upf%gipaw_wfs_nchannels) ) ALLOCATE ( paw_recon(is)%psphi(upf%gipaw_wfs_nchannels) ) DO nb = 1, upf%gipaw_wfs_nchannels ALLOCATE ( paw_recon(is)%aephi(nb)%psi(rgrid(is)%mesh) ) paw_recon(is)%aephi(nb)%label%nt = is paw_recon(is)%aephi(nb)%label%n = nb paw_recon(is)%aephi(nb)%label%l = upf%gipaw_wfs_ll(nb) !paw_recon(is)%aephi(nb)%label%m = paw_recon(is)%aephi(nb)%label%nrc = upf%mesh paw_recon(is)%aephi(nb)%kkpsi = upf%mesh paw_recon(is)%aephi(nb)%label%rc = upf%gipaw_wfs_rcut(nb) paw_recon(is)%aephi(nb)%psi(:upf%mesh) = upf%gipaw_wfs_ae(:upf%mesh,nb) ALLOCATE ( paw_recon(is)%psphi(nb)%psi(rgrid(is)%mesh) ) paw_recon(is)%psphi(nb)%label%nt = is paw_recon(is)%psphi(nb)%label%n = nb paw_recon(is)%psphi(nb)%label%l = upf%gipaw_wfs_ll(nb) !paw_recon(is)%psphi(nb)%label%m = paw_recon(is)%psphi(nb)%label%nrc = upf%mesh paw_recon(is)%psphi(nb)%kkpsi = upf%mesh paw_recon(is)%psphi(nb)%label%rc = upf%gipaw_wfs_rcutus(nb) paw_recon(is)%psphi(nb)%psi(:upf%mesh) = upf%gipaw_wfs_ps(:upf%mesh,nb) END DO END IF ! END SUBROUTINE set_paw_upf END MODULE paw_gipaw XSpectra/src/xspectra.f900000644000700200004540000035313212053145630014554 0ustar marsamoscm! ! Copyright (C) 2009-2010 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 . ! !---------------------------------------------------------------------------- PROGRAM X_Spectra USE kinds, ONLY : DP USE constants, ONLY : rytoev,pi,fpi USE io_global, ONLY : stdout,ionode,ionode_id ! Modules/io_global.f90 USE io_files, ONLY : prefix, iunwfc, nwordwfc, tmp_dir, diropn USE parser, ONLY : read_line USE cell_base, ONLY : bg, at, celldm USE parameters, ONLY : ntypx,lmaxx,lqmax USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau USE ktetra, ONLY : ltetra, ntetra, tetra USE start_k, ONLY : nk1, nk2, nk3, k1, k2, k3 USE wvfct, ONLY : npwx,nbnd,npw,igk,et! et(nbnd,nkstot) USE radial_grids, ONLY : ndmx USE atom, ONLY : rgrid USE becmod, ONLY : becp USE uspp, ONLY : vkb, nkb, okvan USE xspectra USE ener, ONLY : ef, ef_up, ef_dw !Fermi energy USE symm_base, ONLY : nsym,s USE paw_gipaw, ONLY : read_recon, & paw_vkb, & ! |p> projectors paw_becp, & ! product of projectors and wf. paw_nkb, & ! total number of beta functions, with st.fact. paw_lmaxkb, & paw_recon USE klist, ONLY : & nkstot, & ! total number of k-points nks, & ! number of k-points for local pool nelec,nelup,neldw, & !number of electrons xk, & ! k-points coordinates wk , & ! k-points weight npk, & degauss,lgauss,ngauss, & two_fermi_energies USE lsda_mod, ONLY : nspin,lsda,isk,current_spin USE noncollin_module, ONLY : noncolin USE mp, ONLY : mp_bcast, mp_sum !parallelization USE mp_global, ONLY : intra_pool_comm, nproc, npool, mp_startup, mp_global_end USE control_flags, ONLY : gamma_only USE environment, ONLY : environment_start USE cut_valence_green, ONLY :& cut_ierror, & ! convergence tolerance for one step in the integral cut_stepu , & ! integration initial step, upper side cut_stepl , & ! integration initial step, lower side cut_startt, & ! integration start value of the t variable cut_tinf , & ! maximum value of the lower integration boundary cut_tsup , & ! minimum value of the upper integration boudary cut_desmooth,& ! size of the interval near the fermi energy in which cross section is smoothed cut_nmemu,& ! size of the memory of the values of the green function, upper side cut_nmeml,& ! size of the memory of the values of the green function, lower side cut_occ_states ! true if you want tou remove occupied states from the spectrum USE control_flags, ONLY : twfcollect ! USE gamma_variable_mod, ONLY : gamma_lines, gamma_tab, gamma_points, gamma_mode, gamma_file USE xspectra_paw_variables, ONLY : xspectra_paw_nhm, init_xspectra_paw_nhm ! IMPLICIT NONE ! ! ... local variables ! LOGICAL terminator, show_status, wf_collect INTEGER :: nargs,iiarg,ierr,ios,il,ibnd,ibnd_up,ibnd_dw,xm_r,nc_r,ncomp_max INTEGER :: iargc INTEGER nt,nb,na,i,j,k,nrest,nline INTEGER, ALLOCATABLE :: ncalcv(:,:) INTEGER, ALLOCATABLE ::& paw_iltonhb(:,:,:) ! corresp l, projector, type <--> cumulative over all the species REAL (DP) ehomo, elumo,norm, core_energy REAL(KIND=DP) :: core_wfn(ndmx) REAL(dp), ALLOCATABLE:: a(:,:,:),b(:,:,:),xnorm(:,:) !lanczos vectors REAL (DP), EXTERNAL :: efermig,efermit REAL(DP) :: rc(ntypx,0:lmaxx),r_paw(0:lmaxx) LOGICAL :: exst, loc_set CHARACTER (LEN=256) :: input_file, filerecon(ntypx),filecore CHARACTER(LEN=256) :: outdir CHARACTER(LEN=25) :: calculation CHARACTER(LEN=4) :: verbosity CHARACTER(LEN=10) :: dummy_char REAL(dp) :: gamma_energy(2), gamma_value(2) REAL(dp) :: auxrpol(3,2) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! $ Namelists Definition ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ namelist / input_xspectra / & calculation,& ! calulation type : xanes... verbosity, & ! high/low prefix, & ! prefix of the pwscf output files outdir, & ! directory tmp_dir or where the files are xiabs,& xkvec,& xepsilon,& xcoordcrys,& ef_r,& xonly_plot,& xread_wf,& x_save_file,& xniter,& xerror,& xcheck_conv, & show_status, & nelup,neldw, & wf_collect,& U_projection_type,& time_limit,& restart_mode namelist / plot / & xnepoint,& xgamma,& xemax,& xemin,& cut_occ_states,& terminator,& gamma_mode,& gamma_file,& gamma_energy,& gamma_value namelist / pseudos /& filerecon,& filecore,& r_paw namelist / cut_occ /& cut_ierror, cut_stepu, cut_stepl, cut_startt, cut_tinf, cut_tsup,& cut_desmooth, cut_nmemu, cut_nmeml ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! initialising MPI environment, clocks, a few other things ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ #ifdef __MPI CALL mp_startup ( ) #endif CALL environment_start ( 'XSPECTRA' ) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! $ Default values for namelists ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! ! Set default values for namelist: ! calculation='xanes' prefix=' ' verbosity='low' x_save_file='xanes.sav' CALL get_env( 'ESPRESSO_TMPDIR', outdir ) IF ( TRIM( outdir ) == ' ' ) outdir = './' xnepoint=100 xniter=50 xcheck_conv=5 xonly_plot=.FALSE. xread_wf=.FALSE. xemin=0.d0 xemax=10.d0 xgamma=0.1d0 xerror=1.d-2 xiabs=1 !identify the adsorbing atom DO i=2,3 xkvec(i)=0.d0 xepsilon(i)=0.d0 ENDDO xkvec(1)=1.d0 xepsilon(1)=1.d0 xcoordcrys=.true. ef_r=0.d0 cut_occ_states=.FALSE. terminator=.false. show_status=.false. wf_collect=.false. gamma_mode='constant' gamma_file='gamma.dat' U_projection_type='atomic' ! default values for cutting the occupied states (paste_fermi function) cut_ierror=1.d-7 cut_stepu=1.d-2 cut_stepl=1.d-3 cut_startt=1.d0 cut_tinf=1.d-6 cut_tsup=100.d0 cut_desmooth=1.d-2 cut_nmemu=100000 cut_nmeml=100000 ! Set default values for other variables filecore='Core.wfc' restart_mode='from_scratch' time_limit=1.d8 ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! $ Check if the input is from file or from stdin ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! ! ... Input from file ? ! IF ( ionode ) THEN nargs = iargc() ! nargs = command_argument_count() ! if iargc does not work ! DO iiarg = 1, ( nargs - 1 ) ! CALL getarg( iiarg, input_file ) IF ( TRIM( input_file ) == '-input' .OR. & TRIM( input_file ) == '-inp' .OR. & TRIM( input_file ) == '-in' ) THEN ! CALL getarg( ( iiarg + 1 ) , input_file ) OPEN ( UNIT = 5, FILE = input_file, FORM = 'FORMATTED', & STATUS = 'OLD', IOSTAT = ierr ) CALL errore( 'iosys', 'input file ' // TRIM( input_file ) // & & ' not found' , ierr ) ! END IF ! END DO ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! $ Reading namelists ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ READ(5, input_xspectra, err = 200, iostat = ios) 200 CALL errore ('input_xspectra', 'reading input_xspectra namelist', abs (ios) ) READ(5, plot, err = 300, iostat = ios) 300 CALL errore ('plot', 'reading plot namelist', abs (ios) ) READ(5, pseudos, err = 400, iostat = ios) 400 CALL errore ('pseudos', 'reading pseudos namelist', abs (ios) ) READ(5, cut_occ, err = 500, iostat = ios) 500 CALL errore ('cut_occ', 'reading cut_occ namelist', abs (ios) ) tmp_dir = TRIM(outdir) ENDIF ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! $ Variables broadcasting ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ CALL mp_bcast( calculation, ionode_id) CALL mp_bcast( tmp_dir, ionode_id ) CALL mp_bcast( prefix, ionode_id ) CALL mp_bcast( outdir, ionode_id ) CALL mp_bcast( xnepoint, ionode_id ) CALL mp_bcast( xniter, ionode_id ) CALL mp_bcast( xcheck_conv, ionode_id ) CALL mp_bcast( xang_mom, ionode_id ) CALL mp_bcast( xgamma, ionode_id ) CALL mp_bcast( xerror, ionode_id ) CALL mp_bcast( xemin, ionode_id ) CALL mp_bcast( xemax, ionode_id ) CALL mp_bcast( show_status, ionode_id) CALL mp_bcast( xkvec, ionode_id ) CALL mp_bcast( xepsilon, ionode_id ) CALL mp_bcast( xonly_plot, ionode_id ) CALL mp_bcast( filerecon, ionode_id ) CALL mp_bcast( filecore, ionode_id ) CALL mp_bcast( xiabs, ionode_id ) CALL mp_bcast( r_paw, ionode_id ) CALL mp_bcast( xread_wf, ionode_id ) CALL mp_bcast( x_save_file, ionode_id ) CALL mp_bcast( xcoordcrys, ionode_id ) CALL mp_bcast( ef_r, ionode_id ) CALL mp_bcast( cut_occ_states, ionode_id ) CALL mp_bcast( terminator, ionode_id ) CALL mp_bcast( wf_collect, ionode_id ) CALL mp_bcast( twfcollect, ionode_id ) CALL mp_bcast( U_projection_type, ionode_id ) CALL mp_bcast( gamma_mode, ionode_id ) CALL mp_bcast( gamma_energy, ionode_id ) CALL mp_bcast( gamma_value, ionode_id ) CALL mp_bcast( cut_ierror, ionode_id ) CALL mp_bcast( cut_stepu, ionode_id ) CALL mp_bcast( cut_stepl, ionode_id ) CALL mp_bcast( cut_startt, ionode_id ) CALL mp_bcast( cut_tinf, ionode_id ) CALL mp_bcast( cut_tsup, ionode_id ) CALL mp_bcast( cut_desmooth, ionode_id ) CALL mp_bcast( cut_nmemu, ionode_id ) CALL mp_bcast( cut_nmeml, ionode_id ) ! restart CALL mp_bcast( time_limit, ionode_id ) CALL mp_bcast( restart_mode, ionode_id ) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! $ Writing the status of the code (working features and things to do) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ IF(show_status) CALL WRITE_status_of_the_code ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Initialising clocks ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! IF(TRIM(ADJUSTL(calculation)).EQ.'xanes_dipole') THEN n_lanczos=1 xang_mom=1 !so it is not necessary to specify xang_mom calculation='xanes' ELSEIF(TRIM(ADJUSTL(calculation)).EQ.'xanes_quadrupole') THEN n_lanczos=1 xang_mom=2 !so it is not necessary to specify xang_mom calculation='xanes' ENDIF CALL start_clock( calculation ) !CALL stop_clock( code ) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! check on wfcollect ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ IF(xread_wf.AND.wf_collect) THEN CALL errore ('main','incompatibility xread_wf and wf_collect',1) ENDIF twfcollect=wf_collect ! $$$$$$$$$ notstart if on xonlyplot $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ IF(.NOT.xonly_plot) THEN ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! read pwscf structural and k-points infos, also ditributes across the pools ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ write(stdout,*) 'bef' CALL read_file_xspectra(xread_wf) write(stdout,*) 'af' IF(xread_wf) THEN WRITE(stdout,*) ' ' IF (okvan) THEN WRITE(stdout,*) 'Approx. ram memory needed per proc in MB = ',(16.0*4.0*npwx*npool)/(nproc*1000000.0) ELSE WRITE(stdout,*) 'Approx. ram memory needed per proc in MB = ', (16.0*3.0*npwx*npool)/(nproc*1000000.0) ENDIF WRITE(stdout,*) ENDIF WRITE(stdout,*) 'k-points : nkstot=', nkstot ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! WRITE out crystal structure, kpoints list etc. ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ WRITE(stdout,*) '-------------- Crystal Structure ------------ ' WRITE(stdout,*) 'celldm(1:6)' WRITE(stdout,'(3f14.8)') (celldm(i),i=1,3) WRITE(stdout,'(3f14.8)') (celldm(i),i=4,6) WRITE(stdout,*) 'direct lattice vectors' DO i=1,3 WRITE(stdout,'(3f14.8)') (at(i,j),j=1,3) ENDDO WRITE(stdout,*) 'reciprocal lattice vectors' DO i=1,3 WRITE(stdout,'(3f14.8)') (bg(i,j),j=1,3) ENDDO WRITE(stdout,*) 'nks=',nks,' nkstot=',nkstot WRITE(stdout,*) ' ----k-point list [units 2*pi/celldm(1)], weight---------' DO i=1,nkstot WRITE(stdout,'(1i6,4f14.8)') i,(xk(j,i) , j=1,3),wk(i) ENDDO WRITE(stdout,*) '-------------------------------------------------' ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! normalize xkvec and xepsilon ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ IF(xcoordcrys) CALL cryst_to_cart(1,xepsilon,at,1) IF(xang_mom.EQ.2) THEN IF(xcoordcrys) CALL cryst_to_cart(1,xkvec,at,1) norm=DSQRT(xkvec(1)**2+xkvec(2)**2+xkvec(3)**2) DO i=1,3 xkvec(i)=xkvec(i)/norm ENDDO ENDIF norm=DSQRT(xepsilon(1)**2+xepsilon(2)**2+xepsilon(3)**2) DO i=1,3 xepsilon(i)=xepsilon(i)/norm ENDDO ! check orthogonality WRITE (stdout,*) '--- Polarisation and k vector [cartesian coordinates]----' WRITE (stdout,'(a,1x,3(f10.8, 1x))') 'xepsilon(:)=', (xepsilon(i),i=1,3) WRITE (stdout,'(a,1x,3(f10.8, 1x))') 'xkvec(:)=', (xkvec(i),i=1,3) IF(xang_mom.EQ.2) THEN IF ((abs(xkvec(1)*xepsilon(1)+xkvec(2)*xepsilon(2)+xkvec(3)*xepsilon(3))).ge.1.0d-6) THEN WRITE(stdout,*) 'WARNING, xkvec and xepsilon are not orthogonal' WRITE(stdout,*) 'scalar product=',xkvec(1)*xepsilon(1)+xkvec(2)*xepsilon(2)+xkvec(3)*xepsilon(3) ENDIF ENDIF ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! is the type associated to xiabs existing ? ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ i=0 DO na=1,nat IF(ityp(na).EQ.xiabs) i=i+1 ENDDO IF(i.NE.1) THEN CALL errore( 'main program', 'Wrong xiabs!!!',i) ENDIF ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Reads reconstruction files ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ CALL read_core_abs(filecore,core_wfn) IF ( .NOT. paw_recon(xiabs)%gipaw_data_in_upf_file ) & CALL read_recon ( filerecon(xiabs), xiabs, paw_recon(xiabs) ) !*apsi ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Reads potentials and so on from post processing ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ IF(.NOT.twfcollect) THEN ! ! ... nwordwfc is the record length for the direct-access file ! ... containing wavefunctions ! nwordwfc = 2 * nbnd * npwx ! * npol not implemented CALL diropn( iunwfc, 'wfc', nwordwfc, exst ) IF ( .not. exst ) CALL errore ('xspectra', & 'file '//trim( prefix )//'.wfc'//' not found',1) ! END iF ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Assign paw radii to species (this will become soon obsolete) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! ! read recon should be parallelized ! DO nt=1,ntyp IF ((.NOT.paw_recon(nt)%gipaw_data_in_upf_file).AND.( paw_recon(nt)%paw_nbeta.NE.0))& CALL errore( 'xspectra, paw_recon', 'paw_nbeta not null',1) DO j=1,paw_recon(nt)%paw_nbeta il=paw_recon(nt)%psphi(j)%label%l IF(xiabs.EQ.nt.AND.DABS(r_paw(il)).lt.1.d-6) THEN !*apsi if(r(kkbeta(nt),nt).GT.1.d-3) THEN !*apsi rc(nt,il)= r(kkbeta(nt),nt) !*apsi ELSE !*apsi WRITE(stdout,*) 'Warning-no-kkbeta r_paw(',il,')=1.0' !*apsi rc(nt,il)=1.0 !*apsi ENDIF ! to be verified IF (paw_recon(nt)%psphi(j)%label%rc > 1.d-3) THEN WRITE(stdout,*) 'warning, r_paw(', il,' ) set to ', & paw_recon(nt)%psphi(j)%label%rc rc(nt, il)= paw_recon(nt)%psphi(j)%label%rc*3.0/2.0 ELSE WRITE(stdout,*) 'Warning, no rc' WRITE(stdout,*) 'warning, r_paw(', il,' ) set to 1.5' rc(nt, il)= 1.5d0 ENDIF ! ELSEIF(xiabs.EQ.nt.AND.DABS(r_paw(il)).GT.1.d-6) THEN rc(nt,il)=r_paw(il) ELSEIF(nt.NE.xiabs) THEN !*apsi IF(r(kkbeta(nt),nt).GT.1.d-3) THEN !*apsi rc(nt,il)=r(kkbeta(nt),nt) !*apsi ELSE !*apsi rc(nt,il)=1.0 !*apsi ENDIF ! to be verified IF(paw_recon(nt)%psphi(j)%label%rc.GT.1.d-3) THEN rc(nt,il)=paw_recon(nt)%psphi(j)%label%rc*3.0/2.0 ELSE rc(nt,il)=1.5 ENDIF ! ENDIF ENDDO ENDDO ! DO nt=1,ntyp DO j = 1,paw_recon(nt)%paw_nbeta paw_recon(nt)%psphi(j)%label%rc = rc(nt,paw_recon(nt)%psphi(j)%label%l) paw_recon(nt)%aephi(j)%label%rc = rc(nt,paw_recon(nt)%aephi(j)%label%l) ENDDO ENDDO ! ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! write band energies if xread_wf=true ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ IF(xread_wf.AND.TRIM(verbosity).EQ.'high') THEN WRITE(stdout,*) '------- Band energies read from file -----------' DO i=1,nkstot WRITE(stdout,'("k=[",3f14.8,"] spin=",1i2)') & xk(1,i),xk(2,i),xk(3,i),isk(i) WRITE(stdout, '(8f9.4)') (et(j,i)*rytoev,j=1,nbnd) ENDDO WRITE(stdout,*) '------------------------------------------------' ENDIF ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Calculate the Fermi level if possible ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ WRITE(stdout,*) WRITE(stdout,*) '==========================================================' IF(TRIM(calculation).EQ.'fermi_level'.AND..NOT.xread_wf) THEN WRITE(stdout,*) 'Impossible to calculate the Fermi level' WRITE(stdout,*) ' without reading wavefunctions (xread_wf=.true.)' CALL errore( 'main program', & 'xread_wf incompatible with calculation type', 1 ) ENDIF IF(.NOT.xread_wf) THEN !Fermi level must be read from input ef=ef_r WRITE( stdout,*) WRITE( stdout,'(">> Fermi level from input (Ry)=",1f14.8)') ef ENDIF IF(TRIM(calculation).EQ.'fermi_level') THEN IF(ltetra.OR.lgauss) THEN WRITE( stdout,*) WRITE( stdout,*) 'Metallic case' WRITE( stdout,*) CALL errore('input','Read fermi level from scf/nscf output',1) ELSE WRITE(stdout,*) WRITE(stdout,*) 'Insulating case:' WRITE(stdout,*) ! SPINLESS CASE IF ( nspin.EQ.1) THEN ibnd = NINT (nelec) / 2 ef = MAXVAL ( et( ibnd , 1:nkstot) ) WRITE( stdout, '(">> Fermi level (Ry) = ",1f14.8)') ef !SPIN POLARIZED CALCULATION ELSEIF(nspin.EQ.2) THEN ibnd = NINT( nelec ) IF(nelup.EQ.0.OR.nelup.EQ.0) THEN WRITE(stdout,*) 'WARNING, nelup=0 or neldw=0' ENDIF WRITE(stdout,*) 'nel=',nelec,' nelup=',nelup, 'neldw=',neldw ibnd_up = NINT( nelup ) ibnd_dw = NINT( neldw ) IF ( ibnd_up == 0 ) THEN ! ef = MAXVAL( et(ibnd_dw,1:nkstot/2) ) ef_dw = ef WRITE( stdout,& '(">> Fermi level down (Ry)= ",1f14.8)')& ef_dw ! ELSE IF ( ibnd_dw == 0 ) THEN ! ef = MAXVAL( et(ibnd_up,1:nkstot/2) ) ef_up = ef WRITE( stdout,& '(">> Fermi level up (Ry)= ",1f14.8)')& ef_up ! ELSE ! WRITE(stdout,*) 'nkstot=',nkstot ef = MAX( MAXVAL( et(ibnd_up,1:nkstot/2) ), & MAXVAL( et(ibnd_dw,nkstot/2+1:nkstot) ) ) ef_up = MAXVAL( et(ibnd_up,1:nkstot/2) ) ef_dw = MAXVAL( et(ibnd_dw,nkstot/2+1:nkstot) ) WRITE( stdout,& '(">> Fermi level up (Ry)= ",1f14.8,& &" Fermi level down (Ry)= ",1f14.8)') & ef_up,ef_dw ! END IF WRITE( stdout,'(">> Fermi level (Ry)=",1f14.8)') ef END IF ENDIF WRITE( stdout,*) WRITE (stdout,*) & '============================================================' call stop_xspectra () ENDIF ! CALL mp_bcast( ef, ionode_id ) !Why should I need this ? ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Allocation of variables for paw projectors ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! CG : becp allocated in the xanes_dipole and xanes_quadrupole subroutines ! call allocate_bec_type ( nkb, nbnd, becp ) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Initialise Vanderbilt and Paw projectors ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ !----------- ! CALL init_us_1 ! CG ! CALL init_gipaw_1 ! ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Definition of a particular indexation to avoid Mickael Profeta's crazy indexation ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! CALL init_xspectra_paw_nhm !<\CG> ALLOCATE (paw_iltonhb(0:paw_lmaxkb,xspectra_paw_nhm, ntyp)) CALL define_index_arrays(paw_iltonhb) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Allocate paw projectors ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ALLOCATE (paw_vkb( npwx, paw_nkb)) ALLOCATE (paw_becp(paw_nkb, nbnd)) ELSEIF(xonly_plot) THEN !$$$$$$$$$$$$$$$$$$ xonly_plot if structure ! Fermi level read from file ef=ef_r WRITE( stdout,*) WRITE( stdout,'(">> Fermi level read from file (Ry)=",1f14.8)') ef WRITE( stdout,*) ENDIF !$$$$$$$$$$$$$$$$$$ xonly_plot if structure ! ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! $ Computing gamma tabulated values ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! THIS MUST BE CHANGED IF (TRIM(gamma_mode).EQ.'file') THEN CALL read_gamma_file ELSEIF (TRIM(gamma_mode).EQ.'variable') THEN gamma_lines=2 ALLOCATE(gamma_points(2,2)) gamma_points(1,1)=gamma_energy(1) gamma_points(2,1)=gamma_energy(2) gamma_points(1,2)=gamma_value(1) gamma_points(2,2)=gamma_value(2) ENDIF IF ((TRIM(gamma_mode).EQ.'file').OR.(TRIM(gamma_mode).EQ.'variable')) THEN ALLOCATE( gamma_tab(xnepoint)) CALL initialize_gamma_tab DEALLOCATE(gamma_points) ENDIF ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! xnitermax=xniter IF(xonly_plot) THEN CALL read_header_save_file(x_save_file) nks = nkstot WRITE(6,*) 'nks=',nks IF(lsda) THEN isk(1:nkstot/2)=1 isk(nkstot/2+1:nkstot)=2 wk(1:nkstot)=2.d0/nkstot ELSEIF(.NOT.lsda) THEN isk(1:nkstot)=1 wk(1:nkstot)=2.d0/nkstot ENDIF CALL divide_et_impera( xk, wk, isk, lsda, nkstot, nks ) ENDIF ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Verification of paw relations between pseudo partial waves and projector (radial parts) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ IF(.NOT.xonly_plot.AND.TRIM(verbosity).EQ.'high') CALL check_paw_projectors(xiabs) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Allocate and initialise lanczosvectors ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ALLOCATE(a(xnitermax,n_lanczos,nks)) ALLOCATE(b(xnitermax,n_lanczos,nks)) ALLOCATE(xnorm(n_lanczos,nks)) ALLOCATE(ncalcv(n_lanczos,nks)) a(:,:,:)=0.d0 b(:,:,:)=0.d0 xnorm(:,:)=0.d0 ncalcv(:,:)=0 ! for restart ALLOCATE(calculated(n_lanczos,nks)) calculated(:,:)=0 ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! And now we go... XANES CALCULATION ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! IF (okvan) THEN ! WRITE(stdout,*) 'Ultrasoft not implemented' ! CALL stop_pp ! ENDIF IF(TRIM(calculation).EQ.'xanes') THEN IF(.NOT.xonly_plot) THEN IF(TRIM(ADJUSTL(restart_mode)).eq.'restart') THEN CALL read_header_save_file(x_save_file) CALL read_save_file(a,b,xnorm,ncalcv,x_save_file,core_energy) ENDIF IF(xang_mom.EQ.1) THEN save_file_version=1 save_file_kind='xanes_dipole' CALL xanes_dipole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,terminator,verbosity) ! open save file and write everything CALL write_save_file(a,b,xnorm,ncalcv,x_save_file) ELSEIF(xang_mom.EQ.2) THEN save_file_version=1 save_file_kind='xanes_quadrupole' CALL xanes_quadrupole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,terminator,verbosity) CALL write_save_file(a,b,xnorm,ncalcv,x_save_file) ENDIF ELSE CALL read_save_file(a,b,xnorm,ncalcv,x_save_file,core_energy) ENDIF IF (TRIM(save_file_kind).eq.'unfinished') CALL stop_xspectra () IF(xang_mom.EQ.1) THEN CALL plot_xanes_dipole(a,b,xnorm,ncalcv,terminator,core_energy) ELSEIF(xang_mom.EQ.2) THEN CALL plot_xanes_quadrupole(a,b,xnorm,ncalcv,terminator,core_energy) ENDIF ELSEIF(TRIM(calculation).EQ.'rxes') THEN CALL errore( 'Main', 'rxes Not yet implemented',1) ELSEIF(TRIM(calculation).EQ.'bethe_salpeter') THEN CALL errore( 'Main', 'bethe_salpeter Not yet implemented',1) ELSEIF(TRIM(calculation).EQ.'hpsi') THEN CALL verify_hpsi ENDIF ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Deallocation ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! IF(.NOT.xonly_plot) THEN ! call deallocate_bec_type ( becp ) ! ENDIF DEALLOCATE(a) DEALLOCATE(b) DEALLOCATE(xnorm) DEALLOCATE(ncalcv) WRITE (stdout,*) 'End program ', TRIM(calculation) CALL stop_clock( calculation ) CALL print_clock( calculation ) CALL stop_xspectra () END program X_Spectra !-------------------------------------------------------------------- SUBROUTINE stop_xspectra !-------------------------------------------------------------------- ! ! Synchronize processes before stopping. This is a copy of stop_pp. ! USE control_flags, ONLY: twfcollect USE io_files, ONLY: iunwfc USE mp_global, ONLY: mp_global_end USE parallel_include ! #ifdef __MPI INTEGER :: info LOGICAL :: op INQUIRE ( iunwfc, opened = op ) IF ( op ) THEN IF (twfcollect) THEN CLOSE (unit = iunwfc, status = 'delete') ELSE CLOSE (unit = iunwfc, status = 'keep') ENDIF ENDIF CALL mp_global_end() #endif STOP END SUBROUTINE stop_xspectra ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Dipolar Calculation ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ SUBROUTINE xanes_dipole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,terminator,verbosity) USE constants, ONLY : fpi USE io_global, ONLY : stdout ! Modules/io_global.f90 USE kinds, ONLY : DP USE parameters, ONLY : ntypx USE radial_grids, ONLY : ndmx USE ions_base, ONLY : nat, ntyp => nsp, ityp USE wvfct, ONLY : npwx, nbndx, nbnd, npw, igk, g2kin, et,& current_k, ecutwfc USE lsda_mod, ONLY : nspin,lsda,isk,current_spin USE cell_base, ONLY: tpiba2, bg USE wavefunctions_module, ONLY: evc USE klist, ONLY : & nkstot, & ! total number of k-points nks, & ! number of k-points per pool xk, & ! k-points coordinates wk ! k-points weight USE gvect, ONLY: g, ngm, ngl USE fft_base, ONLY: dfftp USE paw_gipaw, ONLY : & paw_vkb, & ! |p> projectors paw_becp, & ! product of projectors and wf. paw_nkb, & ! total number of beta functions, with st.fact. paw_lmaxkb,paw_recon USE becmod, ONLY : becp, allocate_bec_type, deallocate_bec_type !CG USE scf, ONLY : vltot, vrs, v, kedtau USE gvecs, ONLY : doublegrid USE mp_global, ONLY : intra_pool_comm, root_pool, world_comm USE mp, ONLY : mp_sum, mp_bcast, mp_barrier !CG USE io_global, ONLY : ionode USE xspectra, ONLY : xiabs, xanes_dip, xang_mom, xniter,& xnitermax, xepsilon,time_limit,calculated,& save_file_kind USE atom, ONLY : rgrid, msh ! use atom, ONLY : & ! mesh, &!mesh(ntypx) number of mesh points ! msh , &!msh(ntypx)the point at rcut=end of radial integration ! r USE radin_mod USE uspp, ONLY : vkb, nkb, okvan !CG USE ldaU, ONLY : lda_plus_u ! USE xspectra_paw_variables, ONLY : xspectra_paw_nhm ! IMPLICIT NONE REAL(dp) core_wfn(ndmx) REAL(dp) a(xnitermax,1,nks),b(xnitermax,1,nks) REAL (dp) xnorm(1,nks) INTEGER :: is,ik,iabso,nr,ip,jp,l,j,icrd,ip_l,nrc,nt,na INTEGER :: ipx,ipx_0,ipy,ipz,nline,nrest,npw_partial INTEGER :: ncalcv(1,nks) INTEGER :: paw_iltonhb(0:paw_lmaxkb,xspectra_paw_nhm, ntyp) REAL (dp) pref,prefb,v_of_0,xnorm_partial REAL (dp) norm REAL (dp), ALLOCATABLE :: aux(:) COMPLEX(KIND=DP), EXTERNAL :: zdotc COMPLEX(dp), ALLOCATABLE :: paw_vkb_cplx(:,:) LOGICAL :: terminator REAL(dp) :: normps CHARACTER(LEN=4) :: verbosity EXTERNAL zdscal LOGICAL :: recalc COMPLEX(dp), ALLOCATABLE :: psiwfc(:), spsiwfc(:) REAL(DP), EXTERNAL :: get_clock REAL(dp) :: timenow=0 INTEGER :: nunfinished=0 ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Constant Definitions ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ pref=SQRT(3.d0/2.d0) prefb=SQRT(3.d0) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Variable allocation and initialization ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ALLOCATE(aux(rgrid(xiabs)%mesh)) !allocation too big, it needs only up to msh ALLOCATE (paw_vkb_cplx( npwx, paw_nkb)) ALLOCATE(xanes_dip(paw_recon(xiabs)%paw_nl(xang_mom))) ALLOCATE(psiwfc(npwx)) xanes_dip(:)=0.d0 ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Radial Dipole Matrix element ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! I compute the radial part, ! <\phi_n|r|\psi_i>=int r^3 \phi_n \psi_i dr. ! Here only ps and ae wavefunctions from XX.recon ! WRITE( stdout,*) 'Calculation dipole matrix element' WRITE( stdout,*) 'There are ',paw_recon(xiabs)%paw_nl(xang_mom),' projectors/channel' WRITE( stdout,*) 'for angular moment ',xang_mom,' and atom type ',xiabs ! I check that the core wf is correctly normalized nr=msh(xiabs) ! extended up to all the NON ZERO points in the mesh. IF(TRIM(verbosity).EQ.'high') THEN aux(1:nr)=core_wfn(1:nr)*core_wfn(1:nr) WRITE (stdout,'(" norm of core wfc =",1f14.8)') SQRT(para_radin(aux(1:nr),rgrid(xiabs)%r(1:nr),nr)) ENDIF ! and I calculate the radial integral ip_l=0 DO ip=1,paw_recon(xiabs)%paw_nbeta ! IF(psphi(xiabs,ip)%label%l.EQ.xang_mom) THEN IF(paw_recon(xiabs)%aephi(ip)%label%l.EQ.xang_mom) THEN nrc=paw_recon(xiabs)%aephi(ip)%label%nrc ip_l=ip_l+1 ! here below, recall that psi is r*psi and you have a Jacobian=r^2 aux(1:nrc)=rgrid(xiabs)%r(1:nrc)*paw_recon(xiabs)%aephi(ip)%psi(1:nrc)*core_wfn(1:nrc) ! here we have to integrate only inside the augmentation region. xanes_dip(ip_l)=para_radin(aux(1:nrc),rgrid(xiabs)%r(1:nrc),nrc) ENDIF ENDDO WRITE(6,*) '----------------------------------------------------------------' DO ip=1,paw_recon(xiabs)%paw_nl(xang_mom) ! WRITE( stdout,'("dipole radial matrix element proj. (",i2,")=",f14.8)') ip,xanes_dip(ip) ENDDO WRITE(6,*) '----------------------------------------------------------------' DEALLOCATE(aux) ! ! We count the projectors for all the atoms ! ipx_0=0 IF(xiabs.NE.1) THEN DO nt=1, xiabs-1 DO na=1, nat IF (ityp(na).EQ.nt) THEN ipx_0=ipx_0+paw_recon(nt)%paw_nh ENDIF ENDDO ENDDO ENDIF ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Beginning the loop over the k-points ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ !*apsi call set_vrs(vrs,vltot,vr,nrxx,nspin,doublegrid) ! CALL set_vrs(vrs,vltot,v%of_r,kedtau, v%kin_r,dfftp%nnr,nspin,doublegrid) ! ! CALL newd ! CG IF (lda_plus_u) CALL init_xanes_ldau DO ik=1,nks IF (calculated(1,ik).EQ.1) CYCLE timenow=get_clock( 'xanes' ) CALL mp_bcast(timenow,root_pool, intra_pool_comm) IF( timenow.GT.time_limit) THEN nunfinished=1 EXIT ENDIF WRITE(stdout,*) WRITE(stdout,*) 'Starting k-point : ', ik WRITE( stdout,'(" total cpu time spent up to now is ",F9.2," secs")') timenow current_k=ik IF(lsda) current_spin=isk(ik) !gk_sort sort k-points and exit kinetic energies CALL gk_sort(xk (1,ik),ngm,g,ecutwfc/tpiba2,npw,igk,g2kin) !CHECK g2kin=g2kin*tpiba2 !CHECK npw_partial = npw CALL mp_sum( npw_partial, intra_pool_comm ) IF(xniter.ge.npw_partial) THEN xniter = npw_partial WRITE(stdout,*) 'Hilbert space is saturated' WRITE(stdout,*) 'xniter is set equal to ',npw_partial WRITE(stdout,*) 'Hint: Increase Kinetic Energy cutoff in your SCF simulation' ENDIF ! CALL init_gipaw_2(npw,igk,xk(1,ik),paw_vkb) ! CALL init_us_2(npw,igk,xk(1,ik),vkb) ! initialise (not orthogonalized) atomic wfc if lda_plus_u=T IF (lda_plus_u) CALL init_xanes_ldau_2(ik) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Angular Matrix element ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! ! Here I define human projectors ! ! paw_vkb(1:npw,ipx) are real spherical harmonics. The real spherical harmonics are ! defined as ! ! y_{l,2m} =[Y_{l,m}+(-1)^m Y_{l,-m}]/SQRT(2) ! y_{l,2m+1}=[Y_{l,m}-(-1)^m Y_{l,-m}]/(i*SQRT(2)) ! ! (remember Y_{l,m}=(-1)^m Y_{l,-m)^* ) ! ! The complex spherical harmonics can be written has a function of the real ! ones as : ! ! Y_{l,m} = [y_{l,2m}+iy_{l,2m+1}]/SQRT(2) ! Y_{l,-m} = (-1)^m [y_{l,2m}-iy_{l,2m+1}]/SQRT(2) ! ! The paw_vkb_cplx are the Y_{l,m} so the usual spherical harmonics ! ! rotational invariance has been checked DO ip=1,paw_recon(xiabs)%paw_nl(xang_mom) ipx=ipx_0+paw_iltonhb(xang_mom,ip,xiabs) paw_vkb_cplx(1:npw,ipx)= paw_vkb(1:npw,ipx) !m=0 paw_vkb_cplx(1:npw,ipx+1)= & (paw_vkb(1:npw,ipx+1)+(0.d0,1.d0)*paw_vkb(1:npw,ipx+2))/SQRT(2.0) !m=+1 paw_vkb_cplx(1:npw,ipx+2)=- & (paw_vkb(1:npw,ipx+1)-(0.d0,1.d0)*paw_vkb(1:npw,ipx+2))/SQRT(2.0) !m=-1 ENDDO psiwfc(1:npw)=(0.d0,0.d0) DO ip=1,paw_recon(xiabs)%paw_nl(xang_mom) ipx=ipx_0+paw_iltonhb(xang_mom,ip,xiabs) ! WARNING, storage of spherical harmonics is the following: ! given Y_{l,m}=P_{lm}exp(im\phi) one has ! counter ! l, m=0 -------> Y_{l,0} 1 z ! l, m=+1 -------> Y_{l,1}+Y_{l,-1} or cos(m\phi) 2 ! l, m=-1 -------> Y_{l,1}-Y_{l,-1} or sin(m\phi) 3 ! ..... ! l, m=+l -------> Y_{l,1}+Y_{l,-1} or cos(m\phi) 2*l ! l, m=-l -------> Y_{l,1}-Y_{l,-1} or sin(m\phi) 2*l+1 psiwfc(1:npw)=psiwfc(1:npw)& +( & pref*paw_vkb_cplx(1:npw,ipx+2)*(xepsilon(1)+(0.d0,1.d0)*xepsilon(2))& + pref*paw_vkb_cplx(1:npw,ipx+1)*(-xepsilon(1)+(0.d0,1.d0)*xepsilon(2))& +prefb*paw_vkb_cplx(1:npw,ipx)*xepsilon(3) & )*xanes_dip(ip)/SQRT(fpi) ENDDO psiwfc(1:npw)=psiwfc(1:npw)*SQRT(fpi)/3.0 ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Starting Lanczos ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! ! I normalize the wavefunction psiwfc(1:npw) ! ! CALL allocate_bec_type(nkb,1,becp) IF (okvan) THEN ALLOCATE(spsiwfc(npwx)) spsiwfc(:)=(0.d0,0.d0) recalc=.true. CALL sm1_psi(recalc,npwx, npw, 1, psiwfc, spsiwfc) xnorm_partial=zdotc(npw,psiwfc,1,spsiwfc,1) DEALLOCATE(spsiwfc) ELSE xnorm_partial=zdotc(npw,psiwfc,1,psiwfc,1) ENDIF ! CALL mp_sum( xnorm_partial, intra_pool_comm ) xnorm(1,ik)=SQRT(xnorm_partial) WRITE( stdout,*) 'norm initial vector=',xnorm(1,ik) norm=1.d0/xnorm(1,ik) CALL zdscal(npw,norm,psiwfc,1) ! ! Then I call the lanczos routine ! WRITE(stdout,*) 'Starting lanczos' IF (okvan) THEN CALL lanczos_uspp(a(:,1,ik),b(:,1,ik),psiwfc,ncalcv(1,ik), terminator) ELSE CALL lanczos(a(:,1,ik),b(:,1,ik),psiwfc,ncalcv(1,ik), terminator) ENDIF ! ! Then I write small report of the lanczos results ! IF(TRIM(verbosity).EQ.'high') THEN WRITE( stdout,*) '-----------------------------------------' WRITE( stdout,*) 'k-point number =',ik WRITE( stdout,*) 'k-point coordinate, isk' WRITE( stdout,'(3f12.6,1i2)') xk(1,ik),xk(2,ik),xk(3,ik),isk(ik) WRITE( stdout,*) 'Norm of the initial vector =',xnorm(1,ik) WRITE( stdout,*) 'Number of iterations =',ncalcv(1,ik) ! nline=ncalcv(icrd,ik)/6 ! nrest=ncalcv(icrd,ik)-nline*6 ! WRITE( stdout,*) 'a vectors:' ! DO ip=1,nline ! WRITE( stdout,"(6(f10.6,3x))") (a((ip-1)*6+j,icrd,ik),j=1,6) ! ENDDO ! WRITE( stdout,"(6(f10.6,3x))") (a(nline*6+j,icrd,ik),j=1,nrest) ! WRITE( stdout,*) 'b vectors:' ! DO ip=1,nline ! WRITE( stdout,"(6(f10.6,3x))") (b((ip-1)*6+j,icrd,ik),j=1,6) ! ENDDO ! WRITE( stdout,"(6(f10.6,3x))") (b(nline*6+j,icrd,ik),j=1,nrest) WRITE( stdout,*) '-----------------------------------------' ENDIF CALL deallocate_bec_type ( becp ) ! CG calculated(1,ik)=1 ENDDO !on k points ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Array deallocation ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ CALL mp_barrier(world_comm) CALL mp_sum(nunfinished, world_comm) IF (nunfinished >= 1) THEN save_file_kind='unfinished' write(stdout,*) 'calculation not finished' ENDIF DEALLOCATE(psiwfc) DEALLOCATE(xanes_dip) DEALLOCATE (paw_vkb_cplx) END SUBROUTINE xanes_dipole ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Quadrupolar Calculation ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ SUBROUTINE xanes_quadrupole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,terminator,verbosity) USE io_global, ONLY : stdout ! Modules/io_global.f90 USE kinds, ONLY : DP USE constants, ONLY : pi USE parameters, ONLY : ntypx USE radial_grids, ONLY : ndmx USE ions_base, ONLY : nat, ntyp => nsp, ityp USE wvfct, ONLY : npwx,nbndx,nbnd,npw,igk,& g2kin,et, current_k, ecutwfc ! ,igk_l2g USE lsda_mod, ONLY : nspin,lsda,isk,current_spin USE cell_base, ONLY: tpiba2, bg USE wavefunctions_module, ONLY: evc USE klist, ONLY : & nkstot, & ! total number of k-points nks, & ! number of k-points per pool xk, & ! k-points coordinates wk ! k-points weight USE gvect, ONLY: g,ngm,ngl USE fft_base, ONLY : dfftp USE paw_gipaw, ONLY : & paw_vkb, & ! |p> projectors paw_becp, & ! product of projectors and wf. paw_nkb, & ! total number of beta functions, with st.fact. paw_lmaxkb, & paw_recon USE becmod, ONLY:becp, allocate_bec_type, deallocate_bec_type ! CG USE scf, ONLY: vltot,v,vrs, kedtau !CG USE gvecs, ONLY : doublegrid USE mp_global, ONLY : intra_pool_comm, root_pool, world_comm ! CG USE mp, ONLY : mp_sum,mp_barrier, mp_bcast !CG USE xspectra, ONLY: xiabs,xanes_qua,xang_mom,xniter,xnitermax,xkvec,xepsilon,& save_file_kind, calculated, time_limit USE atom, ONLY : rgrid, msh ! use atom, ONLY : & ! mesh, &!mesh(ntypx) number of mesh points ! msh , &!msh(ntypx)the point at rcut=end of radial integration ! r USE radin_mod USE uspp, ONLY : vkb, nkb, okvan !CG USE ldaU, ONLY : lda_plus_u ! USE xspectra_paw_variables, ONLY : xspectra_paw_nhm ! IMPLICIT NONE REAL(dp) core_wfn(ndmx) REAL(dp) a(xnitermax,1,nks),b(xnitermax,1,nks) REAL (dp) xnorm(1,nks) INTEGER is,ik,iabso,nr,ip,jp,l,j, ip_l,nrc,nt,na,ipx_0 INTEGER ipx,ipy,ipz,nline,nrest,npw_partial,icrd INTEGER ncalcv(1,nks) INTEGER paw_iltonhb(0:paw_lmaxkb,xspectra_paw_nhm, ntyp) !CG REAL (dp) pref,prefb,v_of_0,xnorm_partial REAL (dp) norm,prefm2,prefm1,prefm0 REAL (dp), ALLOCATABLE :: aux(:) COMPLEX(KIND=dp), ALLOCATABLE :: psi(:) COMPLEX(KIND=DP), EXTERNAL :: zdotc COMPLEX(dp), ALLOCATABLE :: paw_vkb_cplx(:,:) LOGICAL terminator REAL(dp) :: normps EXTERNAL zdscal COMPLEX(dp), ALLOCATABLE :: psiwfc(:), spsiwfc(:) LOGICAL :: recalc CHARACTER(LEN=4) :: verbosity REAL(DP), EXTERNAL :: get_clock REAL(DP) :: timenow=0 INTEGER :: nunfinished=0 ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Constant Definitions ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ prefm2=SQRT(3.0/40.0)/3.0 prefm1=prefm2 prefm0=2.0*SQRT(1.0/40.0)/3.0 pref=SQRT(2.d0) prefb=1.0/pref ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Variable allocation and initialization ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ALLOCATE(aux(rgrid(xiabs)%mesh))!overdimensionated, necessary only up to msh ALLOCATE(psi(npwx)) ALLOCATE (paw_vkb_cplx( npwx, paw_nkb)) ALLOCATE(xanes_qua(paw_recon(xiabs)%paw_nl(xang_mom))) ALLOCATE(psiwfc(npwx)) xanes_qua(:)=0.d0 psi(:)=(0.d0) ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Radial Quadrupole Matrix element ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! ! First of all I build the quadrupole matrix element (radial part). ! Namely I compute the radial part, ! <\phi_n|r|\psi_i>=int r^3 \phi_n \psi_i dr. ! Here only ps and ae wavefunctions from XX.recon ! WRITE( stdout,*) 'Calculation Quadrupole matrix element' WRITE( stdout,*) 'There are ',paw_recon(xiabs)%paw_nl(xang_mom),' projectors/channel' WRITE( stdout,*) 'xang_mom=',xang_mom,' xiabs=',xiabs ! I check that the fondamental orthogonality condition of paw is satisfied: ! nr=mesh(xiabs) ! extended up to all the points in the mesh. nr=msh(xiabs) ! extended up to all the NON ZERO points in the mesh. ! I check that the core wf is correctly normalized IF(TRIM(verbosity).EQ.'high') THEN aux(1:nr)=core_wfn(1:nr)*core_wfn(1:nr) WRITE (stdout,'("norm of core wfc =",1f14.8)') SQRT(para_radin(aux(1:nr),rgrid(xiabs)%r(1:nr),nr)) ENDIF ! and I calculate the radial integral ip_l=0 DO ip=1,paw_recon(xiabs)%paw_nbeta IF(paw_recon(xiabs)%psphi(ip)%label%l.EQ.xang_mom) THEN nrc=paw_recon(xiabs)%aephi(ip)%label%nrc ip_l=ip_l+1 ! here below, recall that psi is r*psi and you have a Jacobian=r^2 ! aux(1:nr)=r(1:nr,xiabs)*r(1:nr,xiabs)* & ! psphi(xiabs,ip)%psi(1:nr)*core_wfn(1:nr) aux(1:nrc)=rgrid(xiabs)%r(1:nrc)*rgrid(xiabs)%r(1:nrc)*& paw_recon(xiabs)%aephi(ip)%psi(1:nrc)*core_wfn(1:nrc) ! here we have to integrate only inside the augmentation region. xanes_qua(ip_l)=para_radin(aux(1:nrc),rgrid(xiabs)%r(1:nrc),nrc) ENDIF ENDDO DO ip=1,paw_recon(xiabs)%paw_nl(xang_mom) ! WRITE( stdout,*) 'XANES quadrupole matrix element proj',ip,': ',xanes_qua(ip) ENDDO DEALLOCATE(aux) DEALLOCATE(psi) ! ! We count the projectors for all the atoms ! ipx_0=0 IF(xiabs.NE.1) THEN DO nt=1, xiabs-1 DO na=1, nat IF (ityp(na).EQ.nt) THEN ipx_0=ipx_0+paw_recon(nt)%paw_nh ENDIF ENDDO ENDDO ENDIF ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Beginning the loop over the k-points ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ !*apsi call set_vrs(vrs,vltot,vr,nrxx,nspin,doublegrid) ! CALL set_vrs(vrs,vltot,v%of_r,nrxx,nspin,doublegrid) ! CALL newd ! ! set_vrs (vrs, vltot, vr, kedtau, kedtaur,nrxx, nspin, doublegrid) CALL set_vrs(vrs,vltot,v%of_r,kedtau, v%kin_r,dfftp%nnr,nspin,doublegrid) ! IF (lda_plus_u) CALL init_xanes_ldau DO ik=1,nks IF (calculated(1,ik).EQ.1) CYCLE timenow=get_clock( 'xanes' ) CALL mp_bcast(timenow,root_pool, intra_pool_comm) IF( timenow.GT.time_limit) THEN nunfinished=1 EXIT ENDIF WRITE(stdout,*) WRITE(stdout,*) 'Starting k-point : ', ik WRITE( stdout,'(" total cpu time spent up to now is ",F9.2," secs")') timenow current_k=ik IF(lsda) current_spin=isk(ik) !gk_sort sort k-points and exit kinetic energies CALL gk_sort(xk (1,ik),ngm,g,ecutwfc/tpiba2,npw,igk,g2kin) !CHECK g2kin=g2kin*tpiba2 !CHECK npw_partial = npw CALL mp_sum( npw_partial, intra_pool_comm ) IF(xniter.ge.npw_partial) THEN xniter = npw_partial WRITE(stdout,*) 'Hilbert space is saturated' WRITE(stdout,*) 'xniter is set equal to ',npw_partial WRITE(stdout,*) 'Hint: Increase Kinetic Energy cutoff in your SCF simulation' ! CALL stop_pp ENDIF ! CALL init_gipaw_2(npw,igk,xk(1,ik),paw_vkb) ! CALL init_us_2(npw,igk,xk(1,ik),vkb) ! initialise orthogonalized atomic wfc if lda_plus_u=T IF (lda_plus_u) CALL init_xanes_ldau_2(ik) ! ! Here I define human projectors ! ! paw_vkb(1:npw,ipx) are real spherical harmonics. The real spherical harmonics are ! defined as ! ! y_{l,2m} =[(-)^{m} Y_{l,m}+Y_{l,-m}]/SQRT(2) ! y_{l,2m+1}=[(-)^{m} Y_{l,m}-Y_{l,-m}]/(i*SQRT(2)) ! ! The complex spherical harmonics can be written has a function of the real ! ones as : ! ! Y_{l,m} = [y_{l,2m}+iy_{l,2m+1}]/SQRT(2) ! Y_{l,-m} = (-)^m [y_{l,2m}-iy_{l,2m+1}]/SQRT(2) ! ! The paw_vkb_cplx are the Y_{l,m}, so the usual spherical harmonics ! DO ip=1,paw_recon(xiabs)%paw_nl(xang_mom) ipx=ipx_0+paw_iltonhb(xang_mom,ip,xiabs) paw_vkb_cplx(1:npw,ipx)= paw_vkb(1:npw,ipx) !m=0 paw_vkb_cplx(1:npw,ipx+1)= & (paw_vkb(1:npw,ipx+1)+(0.d0,1.d0)*paw_vkb(1:npw,ipx+2))/SQRT(2.0) !m=+1 paw_vkb_cplx(1:npw,ipx+2)= & -(paw_vkb(1:npw,ipx+1)-(0.d0,1.d0)*paw_vkb(1:npw,ipx+2))/SQRT(2.0) !m=-1 paw_vkb_cplx(1:npw,ipx+3)= & (paw_vkb(1:npw,ipx+3)+(0.d0,1.d0)*paw_vkb(1:npw,ipx+4))/SQRT(2.0) !m=+2 paw_vkb_cplx(1:npw,ipx+4)= & (paw_vkb(1:npw,ipx+3)-(0.d0,1.d0)*paw_vkb(1:npw,ipx+4))/SQRT(2.0) !m=-2 ENDDO ! WARNING, storage of spherical harmonics is the following: ! given Y_{l,m}=P_{lm}exp(im\phi) one has ! counter ! l, m=0 -------> Y_{l,0} 1 z ! l, m=+1 -------> Y_{l,1}+Y_{l,-1} or cos(m\phi) 2 ! l, m=-1 -------> Y_{l,1}-Y_{l,-1} or sin(m\phi) 3 ! ..... ! l, m=+l -------> Y_{l,1}+Y_{l,-1} or cos(m\phi) 2*l ! l, m=-l -------> Y_{l,1}-Y_{l,-1} or sin(m\phi) 2*l+1 ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Angular Matrix element ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ psiwfc(:)=(0.d0,0.d0) DO ip=1,paw_recon(xiabs)%paw_nl(xang_mom) ipx=ipx_0+paw_iltonhb(xang_mom,ip,xiabs) psiwfc(1:npw)=psiwfc(1:npw)+prefm2*& (xepsilon(1)-(0.d0,1.d0)*xepsilon(2))*& (xkvec(1)-(0.d0,1.d0)*xkvec(2))*& xanes_qua(ip)*& paw_vkb_cplx(1:npw,ipx+3) psiwfc(1:npw)=psiwfc(1:npw)+prefm2*& (xepsilon(1)+(0.d0,1.d0)*xepsilon(2))*& (xkvec(1)+(0.d0,1.d0)*xkvec(2))*& xanes_qua(ip)*& paw_vkb_cplx(1:npw,ipx+4) psiwfc(1:npw)=psiwfc(1:npw)-prefm1*( & (xepsilon(1)-(0.d0,1.d0)*xepsilon(2))* & xkvec(3)+ & (xkvec(1)-(0.d0,1.d0)*xkvec(2))* & xepsilon(3) )* & xanes_qua(ip)*& paw_vkb_cplx(1:npw,ipx+1) psiwfc(1:npw)=psiwfc(1:npw)+prefm1*( & (xepsilon(1)+(0.d0,1.d0)*xepsilon(2))* & xkvec(3)+ & (xkvec(1)+(0.d0,1.d0)*xkvec(2))* & xepsilon(3) )* & xanes_qua(ip)*& paw_vkb_cplx(1:npw,ipx+2) psiwfc(1:npw)=psiwfc(1:npw)+prefm0*( & pref*xkvec(3)*xepsilon(3)-& prefb*(xepsilon(1)*xkvec(1)+xepsilon(2)*xkvec(2)))*& xanes_qua(ip)*& paw_vkb_cplx(1:npw,ipx) ENDDO ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Starting Lanczos ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ CALL allocate_bec_type(nkb,1, becp) ! CG ! IF (okvan) THEN ALLOCATE(spsiwfc(npwx)) spsiwfc(:)=(0.d0,0.d0) recalc=.true. CALL sm1_psi(recalc,npwx, npw, 1, psiwfc, spsiwfc) xnorm_partial=zdotc(npw,psiwfc,1,spsiwfc,1) DEALLOCATE(spsiwfc) ELSE xnorm_partial=zdotc(npw,psiwfc,1,psiwfc,1) ENDIF ! ! ! I normalize the wavefunction pwswfc(1:npw) ! CALL mp_sum( xnorm_partial, intra_pool_comm ) xnorm(1,ik)=SQRT(xnorm_partial) WRITE( stdout,*) 'norm initial vector=',xnorm(1,ik) norm=1.d0/xnorm(1,ik) CALL zdscal(npw,norm,psiwfc,1) ! ! Then I call the lanczos routine ! IF (okvan) THEN CALL lanczos_uspp(a(:,1,ik),b(:,1,ik),psiwfc,ncalcv(1,ik), terminator) ELSE CALL lanczos(a(:,1,ik),b(:,1,ik),psiwfc,ncalcv(1,ik), terminator) ENDIF ! ! Then I write small report of the lanczos results ! IF(TRIM(verbosity).EQ.'high') THEN WRITE( stdout,*) '-----------------------------------------' WRITE( stdout,*) 'k-point number =',ik WRITE( stdout,*) 'Norm of the initial vector =',xnorm(1,ik) WRITE( stdout,*) 'Number of iterations =',ncalcv(1,ik) WRITE( stdout,*) 'k-point coordinate, isk' WRITE( stdout,'(3f12.6,1i2)') xk(1,ik),xk(2,ik),xk(3,ik),isk(ik) ! nline=ncalcv(1,ik)/6 ! nrest=ncalcv(1,ik)-nline*6 ! WRITE( stdout,*) 'a vectors:' ! DO ip=1,nline ! WRITE( stdout,"(6(f10.6,3x))") (a((ip-1)*6+j,1,ik),j=1,6) ! ENDDO ! WRITE( stdout,"(6(f10.6,3x))") (a(nline*6+j,1,ik),j=1,nrest) ! WRITE( stdout,*) 'b vectors:' ! DO ip=1,nline ! WRITE( stdout,"(6(f10.6,3x))") (b((ip-1)*6+j,1,ik),j=1,6) ! ENDDO ! WRITE( stdout,"(6(f10.6,3x))") (b(nline*6+j,1,ik),j=1,nrest) WRITE( stdout,*) '-----------------------------------------' ENDIF CALL deallocate_bec_type (becp) ! CG calculated(1,ik)=1 ENDDO !en loop over k points CALL mp_barrier(world_comm) CALL mp_sum(nunfinished, world_comm) IF (nunfinished >= 1) THEN save_file_kind='unfinished' write(stdout,*) 'calculation not finished' ENDIF ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Array deallocation ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ DEALLOCATE(psiwfc) DEALLOCATE (paw_vkb_cplx) DEALLOCATE(xanes_qua) END SUBROUTINE xanes_quadrupole ! SUBROUTINE lanczos (a,b,psi,ncalcv, terminator) USE kinds, ONLY : DP USE constants, ONLY : rytoev USE wvfct, ONLY: npwx,nbndx, nbnd,npw,igk,g2kin !USE wavefunctions_module, ONLY : psic USE becmod, ONLY:becp USE uspp, ONLY : vkb, nkb USE cell_base, ONLY:omega USE xspectra, ONLY : xniter, xnepoint, xcheck_conv,xnitermax,xemin,xemax,xgamma,xerror USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum USE io_global, ONLY : stdout IMPLICIT NONE ! INPUT INTEGER ncalcv REAL(dp) :: a(xnitermax),b(xnitermax) COMPLEX(KIND=DP) :: psi(npwx) LOGICAL terminator !INTERNAL LOGICAL converge LOGICAL iconv INTEGER ibnd,j,i,m REAL(KIND=dp) norm,error,xemin_ryd,xemax_ryd,xgamma_ryd COMPLEX(KIND=dp):: ac,bc REAL(KIND=dp), ALLOCATABLE :: comp(:) COMPLEX(KIND=dp), ALLOCATABLE :: hpsi(:),u(:) REAL (KIND=dp) :: ddot COMPLEX(KIND=DP) :: zdotc EXTERNAL zdotc,ddot External h_psi ALLOCATE(hpsi(npwx)) ALLOCATE(u(npwx)) ALLOCATE(comp(xnepoint)) hpsi(:)=(0.d0,0.d0) u(:)=(0.d0,0.d0) a(:)=0.d0 b(:)=0.d0 xemax_ryd=xemax/rytoev xemin_ryd=xemin/rytoev xgamma_ryd=xgamma/rytoev iconv=.false. ! ------------------------ 1st iteration -------------------------- ! ! -- computes H*Psi (|u0>=|Psi>) CALL h_psi( npwx, npw,1, psi, hpsi ) ! -- computes a_(1)= a(1)=dble(zdotc(npw,psi,1,hpsi,1)) CALL mp_sum(a(1), intra_pool_comm) ac=-a(1)*(1.d0,0.d0) ! ! -- computes t3=H*Psi-a_1*Psi CALL zaxpy(npw,ac,psi,1,hpsi,1) ! ! -- computes the norm of t3 b(1) = zdotc(npw,hpsi,1,hpsi,1) CALL mp_sum( b(1), intra_pool_comm ) b(1) = SQRT( b(1) ) ! ! -- computes the vector |u1> CALL zdscal(npw,1.d0/b(1),hpsi,1) ! ! -- saves |u1> u(1:npw)=hpsi(1:npw) hpsi(:)=(0.d0,0.d0) ! ! -------------------------- Next iterations ----------------------- ! comp(:)=0.d0 comp(1)=1.d0 DO i=2,xniter !From here below we have: ! u=psi_j ! hpsi=empty ! psi=psi_j-1 CALL h_psi( npwx, npw, 1, u, hpsi ) ! ! I compute hpsi=hpsi-b_{j-1}*psi_{j-1} (j is actually i-1) bc=-b(i-1)*(1.d0,0.d0) CALL zaxpy(npw,bc,psi,1,hpsi,1) ! ! computes a(i)== a(i)=REAL(zdotc(npw,hpsi,1,u,1),dp) CALL mp_sum( a(i), intra_pool_comm ) ! ! computes t3=t3-a(i)*t2 ! ac=-a(i)*(1.d0,0.d0) CALL zaxpy(npw,ac,u,1,hpsi,1) ! ! computes b(i) the norm of t3 ! b(i)=REAL(zdotc(npw,hpsi,1,hpsi,1),dp) CALL mp_sum( b(i), intra_pool_comm ) b(i) = SQRT( b(i) ) ! ! saves initial vector in t1 (t1 = t2) psi(1:npw)=u(1:npw) ! ! computes vector t3/norm(t3) and saves it in t2 CALL zdscal(npw,1.d0/b(i),hpsi,1) u(1:npw)=hpsi(1:npw) hpsi(1:npw)=(0.d0,0.d0) ! ! I should gather all the ncalcv,error at the end and write only ! then. ! IF(mod(i,xcheck_conv).EQ.0) THEN IF(converge(a,b,i,comp,error,xemin_ryd,xemax_ryd,xgamma_ryd,xnepoint,xerror,terminator)) THEN WRITE( stdout,*) 'CONVERGED at iter ',i,' with error=',error ncalcv=i iconv=.true. EXIT ELSE WRITE( stdout,*) 'Estimated error at iter ',i,' is ', error ENDIF ENDIF ENDDO IF(.NOT.iconv) THEN WRITE( stdout,*) 'XANES not converged after', i-1, ' iterations' WRITE( stdout,*) 'Estimated final error after ',i-1,'iterations is ', & converge(a,b,i-1,comp,error,xemin_ryd,xemax_ryd,xgamma_ryd,xnepoint,xerror,terminator) ncalcv=i-1 ENDIF DEALLOCATE(hpsi) DEALLOCATE(u) DEALLOCATE(comp) END SUBROUTINE lanczos ! SUBROUTINE lanczos_uspp (a,b,psi,ncalcv, terminator) USE kinds, ONLY : DP USE wvfct, ONLY: npwx,nbndx, nbnd,npw,igk,g2kin USE becmod, ONLY: becp, calbec USE constants, ONLY: rytoev USE uspp, ONLY : vkb, nkb USE cell_base, ONLY:omega USE xspectra, ONLY : xniter, xnepoint,xcheck_conv,xnitermax,xemin,xemax,xgamma,xerror USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum USE io_global, ONLY : stdout IMPLICIT NONE ! INPUT INTEGER ncalcv REAL(dp) :: a(xnitermax),b(xnitermax) COMPLEX(KIND=DP) :: psi(npwx) LOGICAL terminator !INTERNAL LOGICAL converge LOGICAL iconv INTEGER ibnd,j,i,m REAL(KIND=dp) norm,error,xemin_ryd,xemax_ryd,xgamma_ryd COMPLEX(KIND=dp):: ac,bc REAL(KIND=dp), ALLOCATABLE :: comp(:) COMPLEX(KIND=dp), ALLOCATABLE :: u(:), v1(:), v2(:), v3(:) REAL (KIND=dp) :: ddot COMPLEX(KIND=DP) :: zdotc EXTERNAL zdotc,ddot External h_psi LOGICAL recalc COMPLEX(KIND=DP) :: vecteuraux1(npwx,1), vecteuraux2(npwx,1) ALLOCATE(v1(npwx)) ALLOCATE(u(npwx)) ALLOCATE(comp(xnepoint)) ALLOCATE(v2(npwx)) ALLOCATE(v3(npwx)) v1(:)=(0.d0,0.d0) v2(:)=(0.d0,0.d0) u(:)=(0.d0,0.d0) a(:)=0.d0 b(:)=0.d0 xemax_ryd=xemax/rytoev xemin_ryd=xemin/rytoev xgamma_ryd=xgamma/rytoev iconv=.false. ! ------------------------ 1st iteration -------------------------- ! recalc=.true. CALL sm1_psi(recalc,npwx, npw, 1, psi, v1) ! -- computes v1= S^-1 psi CALL h_psi( npwx, npw,1, v1, u ) ! -- computes u = H v1 ! -- computes a_(1)= a(1)=dble(zdotc(npw,v1,1,u,1)) CALL mp_sum(a(1), intra_pool_comm) ac=-a(1)*(1.d0,0.d0) ! ! -- computes u= S^-1 (u-a_1*psi) CALL zaxpy(npw,ac,psi,1,u,1) ! -- computes u=u-a_1*psi recalc=.false. CALL sm1_psi(recalc,npwx, npw, 1, u,v1 ) ! -- computes u=S^-1 u ! ! -- computes the norm b(1) = zdotc(npw,u,1,v1,1) ! -- computes b_1 =sqrt() CALL mp_sum( b(1), intra_pool_comm ) b(1) = SQRT( b(1) ) ! ! -- computes the vector |u1> CALL zdscal(npw,1.d0/b(1),u,1) ! -- computes u=u/b1 CALL zdscal(npw,1.d0/b(1),v1,1) ! -- computes v1=v1/b1 ! ! ! -------------------------- Next iterations ----------------------- ! comp(:)=0.d0 comp(1)=1.d0 DO i=2,xniter CALL h_psi( npwx, npw,1, v1,v2) ! -- computes v2= H v1 a(i)=REAL(zdotc(npw,v1,1,v2,1),dp) ! -- computes a_i= CALL mp_sum( a(i), intra_pool_comm ) ! ! I compute hpsi=hpsi-b_{j-1}*psi_{j-1} (j is actually i-1) bc=-b(i-1)*(1.d0,0.d0) CALL zaxpy(npw,bc,psi,1,v2,1) ! -- computes v2=v2-b_{i-1}*psi ac=-a(i)*(1.d0,0.d0) CALL zaxpy(npw,ac,u,1,v2,1) ! -- computes v2=v2-a_i*u v1(:)=(0.d0,0.d0) recalc=.false. CALL sm1_psi(recalc,npwx, npw, 1,v2 ,v1 ) ! computes v1= S^-1 v2 b(i)=REAL(zdotc(npw,v2,1,v1,1),dp) ! -- computes b_i=sqrt() CALL mp_sum( b(i), intra_pool_comm ) b(i) = SQRT( b(i) ) ! ! saves initial vector in t1 (t1 = t2) psi(1:npwx)=u(1:npwx) ! Psi -> u ! CALL zdscal(npw,1.d0/b(i),v2,1) ! -- computes v2=v2/b_i CALL zdscal(npw,1.d0/b(i),v1,1) ! -- computes v1=v1/b_i u(1:npwx)=v2(1:npwx) ! v2 -> u ! ! I should gather all the ncalcv,error at the end and write only ! then. ! IF(mod(i,xcheck_conv).EQ.0) THEN IF(converge(a,b,i,comp,error,xemin_ryd,xemax_ryd,xgamma_ryd,xnepoint,xerror,terminator)) THEN WRITE( stdout,*) 'CONVERGED at iter ',i,' with error=',error ncalcv=i iconv=.true. EXIT ELSE WRITE( stdout,*) 'Estimated error at iter ',i,' is ', error ENDIF ENDIF ENDDO IF(.NOT.iconv) THEN WRITE( stdout,*) 'XANES not converged after', i-1, ' iterations' WRITE( stdout,*) 'Estimated final error after ',i-1,'iterations is ', & converge(a,b,i-1,comp,error,xemin_ryd,xemax_ryd,xgamma_ryd,xnepoint,xerror,terminator) ncalcv=i-1 ENDIF DEALLOCATE(v1,v2,u) DEALLOCATE(comp) END SUBROUTINE lanczos_uspp ! LOGICAL FUNCTION converge(a,b,m,comp,estimated_error,xemin,xemax,xgamma,xnepoint,xerror,use_term) USE kinds, ONLY : dp USE xspectra, ONLY : xnitermax IMPLICIT NONE ! ! INPUT: ! ----- ! INTEGER :: xnepoint REAL(dp) :: xemin,xemax,xgamma,xerror ! ! INPUT / OUTPUT: ! ---------------- ! REAL(dp) :: a(xnitermax),b(xnitermax) INTEGER :: m ! number of calculated vectors REAL(dp) :: comp(xnepoint) REAL(dp) :: estimated_error ! ! ---------------------- local variables ------------------------------ ! REAL(dp) :: deltae,tmp,area,e,err REAL(dp) :: continued_fraction INTEGER :: n LOGICAL :: use_term ! deltae = (xemax-xemin) / xnepoint err = 0.d0 area = 0.d0 n = 0 e = xemin DO n = 1, xnepoint e = e + deltae tmp = continued_fraction(a,b,e,xgamma,m,use_term) err = err + abs(comp(n)-tmp) area = area + abs(tmp) comp(n) = tmp ENDDO err = err / area estimated_error = err IF(err < xerror) THEN converge = .true. ELSE converge = .false. ENDIF END FUNCTION converge ! ! ------------------------------------------------------------------------ ! FUNCTION continued_fraction(a,b,e,gamma,m, term) USE kinds, ONLY : dp USE xspectra, ONLY : xnitermax, xcheck_conv USE io_global, ONLY : stdout IMPLICIT NONE ! computes the continued fraction. ! ! INPUT: ! ----- ! REAL(dp) :: continued_fraction INTEGER :: m REAL(dp) :: a(xnitermax) REAL(dp) :: b(xnitermax) REAL(dp) :: gamma REAL(dp) :: e LOGICAL :: term ! ! ---------------------- local variables ------------------------------ ! INTEGER :: i, p,q COMPLEX(dp) :: res ,lastterm ! intermediate variable REAL(dp) :: aa, bb q=xcheck_conv/2 IF (term) THEN aa=0.0 bb=0.0 DO p=1, q aa=aa+a(m-p) bb=bb+b(m-p) ENDDO aa=aa/q bb=bb/q res=lastterm(aa-e,bb*bb,gamma) ELSE res = CMPLX(a(m)-e,gamma,kind=DP) ENDIF DO i = 1, m -1 res = CMPLX(a(m-i)-e, -gamma,kind=DP) -b(m-i)*b(m-i)/res ENDDO continued_fraction = AIMAG(1/res) END FUNCTION continued_fraction ! SUBROUTINE read_core_abs(filename,core_wfn) USE kinds, ONLY : DP USE atom, ONLY : rgrid !USE atom, ONLY : mesh !mesh(ntypx) number of mesh points USE xspectra, ONLY : xiabs IMPLICIT NONE INTEGER :: i CHARACTER (LEN=80) :: filename REAL(KIND=dp):: x REAL(KIND=dp):: core_wfn(*) WRITE(6,*) 'xmesh=',rgrid(xiabs)%mesh open(unit=33,file=filename,form='formatted',status='old') rewind(33) READ(33,*) DO i=1, rgrid(xiabs)%mesh ! read(33,'(2f16.8)') x,core_wfn(i) READ(33 ,*) x,core_wfn(i) ENDDO close(33) END SUBROUTINE read_core_abs ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Continuum fraction and plotting dipolar part ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ SUBROUTINE plot_xanes_dipole(a,b,xnorm,ncalcv, terminator, core_energy) USE kinds, ONLY : DP USE constants, ONLY : rytoev, pi USE xspectra, ONLY : xang_mom,xemax,xemin,xiabs,xnepoint,xgamma,xonly_plot !*apsi USE uspp_param, ONLY : psd !psd(ntypx) label for the atoms USE klist, ONLY : nelec, & nkstot, & ! total number of k-points nks, & ! number of k-points per pool xk, & ! k-points coordinates wk ! k-points weight USE ener, ONLY : ef USE io_global, ONLY : stdout,ionode USE mp_global, ONLY : intra_pool_comm, inter_pool_comm !CG USE xspectra, ONLY : xnitermax,xkvec,xepsilon USE cut_valence_green, ONLY : cut_occ_states, cut_desmooth, memu, meml, cut_nmemu, cut_nmeml USE lsda_mod, ONLY : nspin,isk ! USE mp, ONLY : mp_sum USE uspp_param, ONLY : upf USE gamma_variable_mod , ONLY : gamma_tab, gamma_mode ! IMPLICIT NONE LOGICAL terminator INTEGER iestart INTEGER ncalcv(1,nks) REAL(dp) a(xnitermax,1,nks),b(xnitermax,1,nks) REAL (dp) xnorm(1,nks) REAL(KIND=dp) alpha2,core_energy INTEGER :: i,ik,n,icoord !loops INTEGER :: lmax REAL (dp) :: mygetK,e_1s,energy,de,mod_xgamma,xemax_ryd,xemin_ryd,xgamma_ryd REAL (dp) :: tmp_var REAL (dp) :: Intensity_coord(1,xnepoint,nspin) ! , Intensity_tot(xnepoint) REAL(dp) :: continued_fraction, paste_fermi, desmooth,t1,t2,f1,f2,df1,df2,poly(4) !CG LOGICAL :: first ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! constant and initialization ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ IF(xonly_plot) THEN e_1s=core_energy !the K-edge in eV. ELSE ! e_1s=mygetK(upf(xiabs)%psd) !mygetK gets the K-edge in eV. ! ENDIF e_1s=e_1s/rytoeV !This is in Rydberg alpha2=4.d0*pi/137.04 desmooth=cut_desmooth/rytoev ! This is in rydberg ! ! small output ! WRITE( stdout,"(/'CALCULATION XANES SPECTRA')") WRITE( stdout,"('---------------------')") WRITE( stdout,"(/' Final state angular momentum:',1x,i3)") xang_mom IF (TRIM(gamma_mode).EQ.'constant') WRITE( stdout,"(' Broadening parameter (in eV):',1x,g20.12)") xgamma !check WRITE( stdout,"(' Nb of energy points:',1x,i5)") xnepoint WRITE( stdout,"(' Maximum energy (in eV):',1x,g20.12)") xemax !check WRITE( stdout,"(' Minimum energy (in eV):',1x,g20.12)") xemin !check WRITE( stdout,"(' Binding energy of the 1s level (in eV):',1x,g20.12)") -e_1s*rytoeV IF( ionode ) THEN open (unit=277,file='xanes.dat',form='formatted',status='unknown') rewind(277) WRITE(277,"('# final state angular momentum:',1x,i3)") xang_mom IF (TRIM(gamma_mode).EQ.'constant') WRITE(277,"('# broadening parameter (in eV):',1x,g20.12)") xgamma ! WRITE(277,"('# absorbing atom type:',i4)") xiabs IF(nspin.GT.1) THEN WRITE(277,"('# Energy (eV) sigmatot sigmaup sigmadown ')") ELSE WRITE(277,"('# Energy (eV) sigma')") ENDIF ENDIF ! ! I convert in Rydberg most of the relevant quantities ! xemax_ryd=xemax/rytoeV+ef xemin_ryd=xemin/rytoeV+ef xgamma_ryd=xgamma/rytoeV WRITE(stdout,*) 'xemin(ryd)=',xemin_ryd WRITE(stdout,*) 'xemax(ryd)=',xemax_ryd IF (TRIM(gamma_mode).EQ.'constant') THEN WRITE(stdout,*) 'gamma in rydberg=',xgamma_ryd ELSE WRITE(stdout,*) 'nonconstant gamma' ENDIF ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Continuum fraction ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Intensity_coord(:,:,:)=0.d0 de = (xemax_ryd-xemin_ryd) / REAL(xnepoint-1) IF (TRIM(gamma_mode).EQ.'constant') THEN IF(cut_occ_states) THEN ALLOCATE(memu(cut_nmemu,2)) ALLOCATE(meml(cut_nmeml,2)) iestart=(ef-xemin_ryd)/de DO ik=1,nks first=.true. ! to erase the memory of paste_fermi ! t1=ef-desmooth f1=paste_fermi(t1,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df1=paste_fermi(t1-de,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df1=(f1-df1)/de t2=ef+desmooth f2=continued_fraction(a(1,1,ik),b(1,1,ik),t2,xgamma_ryd,ncalcv(1,ik)-1,terminator)& +paste_fermi(t2,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df2=continued_fraction(a(1,1,ik),b(1,1,ik),t2+de,xgamma_ryd,ncalcv(1,ik)-1,terminator)& +paste_fermi(t2+de,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df2=(df2-f2)/de CALL determine_polycut(t1,t2,f1,f2,df1,df2,poly) ! calculates interpolation polynome DO n=1,xnepoint energy=xemin_ryd+de*(n-1) IF ((energy-ef-desmooth)) THEN ! interpolation tmp_var=poly(1)+poly(2)*energy+poly(3)*energy**2+poly(4)*energy**3 tmp_var=tmp_var*xnorm(1,ik)*xnorm(1,ik) ! ELSE tmp_var=0.d0 IF (n>iestart) THEN tmp_var= & continued_fraction(a(1,1,ik),b(1,1,ik),energy,xgamma_ryd,ncalcv(1,ik)-1,terminator)* & xnorm(1,ik)*xnorm(1,ik) ENDIF tmp_var = tmp_var + paste_fermi(energy,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) & *xnorm(1,ik)*xnorm(1,ik) ENDIF ! Intensity_tot(n)=Intensity_tot(n)+tmp_var*wk(ik) Intensity_coord(1,n,isk(ik)) = Intensity_coord(1,n,isk(ik))+tmp_var*wk(ik) ENDDO ENDDO DEALLOCATE(memu) DEALLOCATE(meml) ELSE DO ik=1,nks DO n=1,xnepoint energy=xemin_ryd+de*(n-1) tmp_var= & continued_fraction(a(1,1,ik),b(1,1,ik),energy,xgamma_ryd,ncalcv(1,ik)-1, terminator)* & xnorm(1,ik)*xnorm(1,ik) Intensity_coord(1,n,isk(ik)) = Intensity_coord(1,n,isk(ik))+tmp_var*wk(ik) ENDDO ENDDO ENDIF ELSE ! nonconstant gamma IF(cut_occ_states) THEN ALLOCATE(memu(cut_nmemu,2)) ALLOCATE(meml(cut_nmeml,2)) iestart=(ef-xemin_ryd)/de DO ik=1,nks first=.true. ! to erase the memory of paste_fermi xgamma_ryd=gamma_tab(iestart) t1=ef-desmooth f1=paste_fermi(t1,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df1=paste_fermi(t1-de,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df1=(f1-df1)/de t2=ef+desmooth f2=continued_fraction(a(1,1,ik),b(1,1,ik),t2,xgamma_ryd,ncalcv(1,ik)-1,terminator)& +paste_fermi(t2,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df2=continued_fraction(a(1,1,ik),b(1,1,ik),t2+de,xgamma_ryd,ncalcv(1,ik)-1,terminator)& +paste_fermi(t2+de,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df2=(df2-f2)/de CALL determine_polycut(t1,t2,f1,f2,df1,df2,poly) DO n=1,xnepoint energy=xemin_ryd+de*(n-1) xgamma_ryd=gamma_tab(n) IF ((energy-ef-desmooth)) THEN ! interpolation tmp_var=poly(1)+poly(2)*energy+poly(3)*energy**2+poly(4)*energy**3 tmp_var=tmp_var*xnorm(1,ik)*xnorm(1,ik) ELSE tmp_var=0.d0 IF (n>iestart) THEN tmp_var= & continued_fraction(a(1,1,ik),b(1,1,ik),energy,xgamma_ryd,ncalcv(1,ik)-1,terminator)* & xnorm(1,ik)*xnorm(1,ik) ENDIF tmp_var = tmp_var + paste_fermi(energy,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) & *xnorm(1,ik)*xnorm(1,ik) ENDIF ! Intensity_tot(n)=Intensity_tot(n)+tmp_var*wk(ik) Intensity_coord(1,n,isk(ik)) = Intensity_coord(1,n,isk(ik))+tmp_var*wk(ik) ENDDO ENDDO DEALLOCATE(memu) DEALLOCATE(meml) ELSE DO ik=1,nks DO n=1,xnepoint energy=xemin_ryd+de*(n-1) xgamma_ryd=gamma_tab(n) tmp_var= & continued_fraction(a(1,1,ik),b(1,1,ik),energy,xgamma_ryd,ncalcv(1,ik)-1, terminator)* & xnorm(1,ik)*xnorm(1,ik) Intensity_coord(1,n,isk(ik)) = Intensity_coord(1,n,isk(ik))+tmp_var*wk(ik) ENDDO ENDDO ENDIF ENDIF ! gamma_mode ! CALL poolreduce( nspin*xnepoint, Intensity_coord ) ! replaces poolreduce #ifdef __MPI CALL mp_sum ( Intensity_coord, inter_pool_comm ) #endif ! ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Plotting xanes spectrum ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ IF(ionode) THEN IF(nspin.EQ.1) THEN DO n=1,xnepoint energy=xemin_ryd+de*(n-1) Intensity_coord(:,n,:)=Intensity_coord(:,n,:)*(energy+e_1s)*alpha2 ! WRITE(277,'(2f14.8)') (energy-ef)*rytoeV, Intensity_coord(1,n,1) ENDDO ELSEIF(nspin.EQ.2) THEN DO n=1,xnepoint energy=xemin_ryd+de*(n-1) Intensity_coord(:,n,:)=Intensity_coord(:,n,:)*(energy+e_1s)*alpha2 ! WRITE(277,'(4f14.8)') (energy-ef)*rytoev, & Intensity_coord(1,n,1)+Intensity_coord(1,n,2),& Intensity_coord(1,n,1),Intensity_coord(1,n,2) ENDDO ENDIF close(277) ENDIF END SUBROUTINE plot_xanes_dipole ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Continuum fraction and plotting quadrupolar part ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ SUBROUTINE plot_xanes_quadrupole(a,b,xnorm,ncalcv, terminator,core_energy) USE kinds, ONLY : DP USE constants, ONLY: pi, rytoev USE xspectra, ONLY : xang_mom,xemax,xemin,xiabs,xnepoint,xgamma,xonly_plot !*apsi USE uspp_param, ONLY : psd !psd(ntypx) label for the atoms USE klist, ONLY : nelec, & nkstot, & ! total number of k-points nks, & ! number of k-points per pool xk, & ! k-points coordinates wk ! k-points weight USE ener, ONLY : ef USE io_global, ONLY : stdout,ionode USE mp_global, ONLY : intra_pool_comm, inter_pool_comm USE xspectra, ONLY : xnitermax,xepsilon USE cut_valence_green , ONLY : cut_occ_states, cut_desmooth, cut_nmemu, cut_nmeml, memu, meml USE lsda_mod, ONLY : nspin,isk ! USE mp, ONLY : mp_sum USE uspp_param, ONLY : upf USE gamma_variable_mod, ONLY : gamma_tab, gamma_mode ! IMPLICIT NONE LOGICAL terminator INTEGER iestart INTEGER ncalcv(1,nks) REAL(dp) a(xnitermax,1,nks),b(xnitermax,1,nks) REAL (dp) xnorm(1,nks) REAL(KIND=dp) alpha2,constantqua INTEGER :: i,ik,n,icoord !loops INTEGER :: lmax REAL (dp) :: mygetK,e_1s,energy,de,mod_xgamma,xemax_ryd,xemin_ryd,xgamma_ryd REAL (dp) :: tmp_var,core_energy REAL (dp) :: Intensity_tot(xnepoint,nspin) REAL(dp) :: continued_fraction, paste_fermi, desmooth,t1,t2,f1,f2,df1,df2,poly(4) LOGICAL :: first ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! constant and initialization ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ constantqua=pi/(137.04*137.04*137.04) IF(xonly_plot) THEN e_1s=core_energy !the K-edge in eV. ELSE ! e_1s=mygetK(upf(xiabs)%psd) !mygetK gets the K-edge in eV. ! ENDIF e_1s=e_1s/rytoeV !This is in Rydberg desmooth=cut_desmooth/rytoev ! This is in rydberg alpha2=4.d0*pi/137.04 ! ! small output ! WRITE( stdout,"(/'CALCULATION XANES SPECTRA')") WRITE( stdout,"('---------------------')") WRITE( stdout,"(/' Final state angular momentum:',1x,i3)") xang_mom IF (TRIM(gamma_mode).EQ.'constant') WRITE( stdout,"(' Broadening parameter (in eV):',1x,g20.12)") xgamma !check WRITE( stdout,"(' Nb of energy points:',1x,i5)") xnepoint WRITE( stdout,"(' Maximum energy (in eV):',1x,g20.12)") xemax !check WRITE( stdout,"(' Minimum energy (in eV):',1x,g20.12)") xemin !check WRITE( stdout,"(' Binding energy of the 1s level (in eV):',1x,g20.12)") -e_1s*rytoev IF( ionode ) THEN open (unit=277,file='xanes.dat',form='formatted',status='unknown') rewind(277) WRITE(277,"('# final state angular momentum:',1x,i3)") xang_mom IF (TRIM(gamma_mode).EQ.'constant') WRITE(277,"('# broadening parameter (in eV):',1x,g20.12)") xgamma WRITE(277,"('# absorbing atom type:',i4)") xiabs IF(nspin.EQ.1) THEN WRITE(277,"('# Energy (eV) sigmatot')") ELSEIF(nspin.EQ.2) THEN WRITE(277,"('# Energy (eV) sigmatot, sigmaup, sigmadown')") ENDIF ENDIF ! ! I convert in Rydberg most of the relevant quantities ! xemax_ryd=xemax/rytoev+ef xemin_ryd=xemin/rytoev+ef xgamma_ryd=xgamma/rytoev WRITE(stdout,*) 'xemin(ryd)=',xemin_ryd WRITE(stdout,*) 'xemax(ryd)=',xemax_ryd IF (TRIM(gamma_mode).EQ.'constant') THEN WRITE(stdout,*) 'gamma in rydberg=',xgamma_ryd ELSE WRITE(stdout,*) 'gamma from file' ENDIF ! WRITE(stdout,*) 'terminator=', terminator ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Continuum fraction ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Intensity_tot(:,:)=0.d0 de = (xemax_ryd-xemin_ryd) / REAL(xnepoint-1) IF (TRIM(gamma_mode).EQ.'constant') THEN IF(cut_occ_states) THEN ALLOCATE(memu(cut_nmemu,2)) ALLOCATE(meml(cut_nmeml,2)) DO ik=1,nks iestart=(ef-xemin_ryd)/de first=.true. ! t1=ef-desmooth f1=paste_fermi(t1,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df1=paste_fermi(t1-de,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df1=(f1-df1)/de t2=ef+desmooth f2=continued_fraction(a(1,1,ik),b(1,1,ik),t2,xgamma_ryd,ncalcv(1,ik)-1,terminator)& +paste_fermi(t2,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df2=continued_fraction(a(1,1,ik),b(1,1,ik),t2+de,xgamma_ryd,ncalcv(1,ik)-1,terminator)& +paste_fermi(t2+de,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df2=(df2-f2)/de CALL determine_polycut(t1,t2,f1,f2,df1,df2,poly) DO n=1,xnepoint energy=xemin_ryd+de*(n-1) IF ((energy-ef-desmooth)) THEN !interpolation tmp_var=poly(1)+poly(2)*energy+poly(3)*energy**2+poly(4)*energy**3 tmp_var=tmp_var*xnorm(1,ik)*xnorm(1,ik) ! ELSE tmp_var=0.d0 IF (n>iestart) THEN tmp_var= & continued_fraction(a(1,1,ik),b(1,1,ik),energy,xgamma_ryd,ncalcv(1,ik)-1,terminator)* & xnorm(1,ik)*xnorm(1,ik) ENDIF tmp_var=tmp_var+paste_fermi(energy,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first)& *xnorm(1,ik)*xnorm(1,ik) ENDIF Intensity_tot(n,isk(ik))=Intensity_tot(n,isk(ik))+tmp_var*wk(ik) ENDDO ENDDO DEALLOCATE(memu) DEALLOCATE(meml) ELSE ! WRITE(stdout,*) 'in plor_ DO ik=1,nks DO n=1,xnepoint energy=xemin_ryd+de*(n-1) tmp_var= & continued_fraction(a(1,1,ik),b(1,1,ik),energy,xgamma_ryd,ncalcv(1,ik)-1, terminator)* & xnorm(1,ik)*xnorm(1,ik) Intensity_tot(n,isk(ik))=Intensity_tot(n,isk(ik))+tmp_var*wk(ik) ENDDO ENDDO ENDIF ELSE ! nonconstant gamma IF(cut_occ_states) THEN ALLOCATE(memu(cut_nmemu,2)) ALLOCATE(meml(cut_nmeml,2)) DO ik=1,nks iestart=(ef-xemin_ryd)/de first=.true. ! xgamma_ryd=gamma_tab(iestart) t1=ef-desmooth f1=paste_fermi(t1,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df1=paste_fermi(t1-de,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df1=(f1-df1)/de t2=ef+desmooth f2=continued_fraction(a(1,1,ik),b(1,1,ik),t2,xgamma_ryd,ncalcv(1,ik)-1,terminator)& +paste_fermi(t2,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df2=continued_fraction(a(1,1,ik),b(1,1,ik),t2+de,xgamma_ryd,ncalcv(1,ik)-1,terminator)& +paste_fermi(t2+de,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first) df2=(df2-f2)/de CALL determine_polycut(t1,t2,f1,f2,df1,df2,poly) DO n=1,xnepoint energy=xemin_ryd+de*(n-1) xgamma_ryd=gamma_tab(n) IF ((energy-ef-desmooth)) THEN !interpolation tmp_var=poly(1)+poly(2)*energy+poly(3)*energy**2+poly(4)*energy**3 tmp_var=tmp_var*xnorm(1,ik)*xnorm(1,ik) ! ELSE tmp_var=0.d0 IF (n>iestart) THEN tmp_var= & continued_fraction(a(1,1,ik),b(1,1,ik),energy,xgamma_ryd,ncalcv(1,ik)-1,terminator)* & xnorm(1,ik)*xnorm(1,ik) ENDIF tmp_var=tmp_var+paste_fermi(energy,ef,a(1,1,ik),b(1,1,ik),xgamma_ryd,ncalcv(1,ik)-1,terminator, first)& *xnorm(1,ik)*xnorm(1,ik) ENDIF Intensity_tot(n,isk(ik))=Intensity_tot(n,isk(ik))+tmp_var*wk(ik) ENDDO ENDDO DEALLOCATE(memu) DEALLOCATE(meml) ELSE ! WRITE(stdout,*) 'in plor_ DO ik=1,nks DO n=1,xnepoint energy=xemin_ryd+de*(n-1) xgamma_ryd=gamma_tab(n) tmp_var= & continued_fraction(a(1,1,ik),b(1,1,ik),energy,xgamma_ryd,ncalcv(1,ik)-1, terminator)* & xnorm(1,ik)*xnorm(1,ik) Intensity_tot(n,isk(ik))=Intensity_tot(n,isk(ik))+tmp_var*wk(ik) ENDDO ENDDO ENDIF ENDIF ! gammma_mode ! CALL poolreduce( nspin*xnepoint, Intensity_tot ) ! replaces poolreduce #ifdef __MPI CALL mp_sum ( Intensity_tot, inter_pool_comm ) #endif ! ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ! Plotting xanes spectrum ! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ IF(ionode) THEN IF(nspin.EQ.1) THEN DO n=1,xnepoint energy=xemin_ryd+de*(n-1) Intensity_tot(n,:)=Intensity_tot(n,:)*(energy+e_1s)*(energy+e_1s)*(energy+e_1s)*constantqua !normalized WRITE(277,'(2f14.8)') (energy-ef)*rytoev,Intensity_tot(n,:) ENDDO ELSEIF(nspin.EQ.2) THEN DO n=1,xnepoint energy=xemin_ryd+de*(n-1) Intensity_tot(n,:)=Intensity_tot(n,:)*(energy+e_1s)*(energy+e_1s)*(energy+e_1s)*constantqua !normalized WRITE(277,'(4f14.8)') (energy-ef)*rytoev,Intensity_tot(n,1)+Intensity_tot(n,2),& Intensity_tot(n,1),Intensity_tot(n,2) ENDDO ENDIF close(277) ENDIF END SUBROUTINE plot_xanes_quadrupole SUBROUTINE define_index_arrays(paw_iltonhb) USE paw_gipaw, ONLY : paw_lmaxkb, paw_recon USE ions_base, ONLY : ntyp => nsp USE parameters, ONLY : lmaxx USE xspectra_paw_variables, ONLY : xspectra_paw_nhm ! CG ! Arguments INTEGER paw_iltonhb(0:paw_lmaxkb,xspectra_paw_nhm,ntyp) ! CG ! Local INTEGER nt,ih,nb,l INTEGER ip_per_l(0:lmaxx) DO nt = 1, ntyp ih = 1 ip_per_l(:)=0 DO nb = 1, paw_recon(nt)%paw_nbeta l = paw_recon(nt)%aephi(nb)%label%l ip_per_l(l)=ip_per_l(l)+1 paw_iltonhb(l,ip_per_l(l),nt)= ih ih=ih+2*l+1 ENDDO ENDDO END SUBROUTINE define_index_arrays FUNCTION lastterm(a,b,g) USE kinds, ONLY : dp IMPLICIT NONE REAL(dp) :: a,b, g,y1,y2,z1,z2,r COMPLEX(dp) :: lastterm y1 =a*a-g*g-4*b y2=-2*a*g r=SQRT(y1*y1+y2*y2)/2 IF (g<0) THEN z1=a/2+0.5*SIGN(SQRT(y1/2+r),y2) z2=-g/2+SQRT(-y1/2+r)/2 ELSE z1=a/2-0.5*SIGN(SQRT(y1/2+r),y2) z2=-g/2-SQRT(-y1/2+r)/2 ENDIF lastterm=CMPLX(z1,z2,kind=DP) END FUNCTION lastterm FUNCTION paste_fermi(e,ef,a,b,gamma,m,term, first) USE kinds, ONLY : dp USE xspectra, ONLY : xnitermax, xcheck_conv USE cut_valence_green, ONLY :& cut_ierror,cut_stepu, cut_stepl,& cut_startt,cut_tinf, cut_tsup, cut_nmemu, cut_nmeml, memu, meml IMPLICIT NONE REAL(dp) :: paste_fermi INTEGER :: m REAL(dp) :: a(xnitermax) REAL(dp) :: b(xnitermax) REAL(dp) :: gamma REAL(dp) :: e,ef LOGICAL :: term COMPLEX(dp) :: green,y,dy,c1,c2, e1, e2 REAL(dp) ::twopi, t,dt, t1, ta, tb INTEGER, save :: n1 INTEGER, save :: n2 INTEGER :: nn1,nn2 LOGICAL :: first IF (first) THEN memu(:,:)=(0.d0,0.d0) meml(:,:)=(0.d0,0.d0) n1=0 n2=0 first=.false. ENDIF dy=cut_ierror+1.0 y=0.d0 twopi=6.28318530 nn1=1 nn2=1 t1=0.5773502692 t=cut_startt DO WHILE ((abs(dy)>cut_ierror).OR.(tn1) THEN c1=green(a,b,e1,m,term) c2=green(a,b,e2,m,term) IF (nn1cut_ierror).OR.(t>cut_tinf)) dt=cut_stepl*t ta=t-dt*(1-t1)/2 tb=t-dt*(1+t1)/2 e1=CMPLX(ef,ta,kind=DP) e2=CMPLX(ef,tb,kind=DP) IF (nn2>n2) THEN c1=green(a,b,e1,m,term) c2=green(a,b,e2,m,term) IF (nn2 nsp USE io_global, ONLY : stdout USE radin_mod IMPLICIT NONE INTEGER xiabs ! internal INTEGER :: nr,nrc,ip,jp,lmax,l,ip_l,jtyp,n1,n2,nrs,ndm,ih,jh REAL(dp) :: overlap,rexx,overlap2 REAL (dp), ALLOCATABLE :: aux(:),f(:,:) REAL(dp) , ALLOCATABLE :: s(:,:),e(:),v(:,:) ALLOCATE(aux(rgrid(xiabs)%mesh)) !allocation too big, it needs only up to msh ALLOCATE(f(rgrid(xiabs)%mesh,2)) !allocation too big, it needs only up to msh WRITE(stdout,*) '---- PAW projectors from reconstruction files -----' WRITE(stdout,*) WRITE(stdout,*) 'atom type, total number of projectors' DO jtyp=1,ntyp WRITE (stdout,'(2i4)') jtyp,paw_recon(jtyp)%paw_nbeta ENDDO WRITE(stdout,*) ! ! I calculate maximum l ! lmax=0 DO ip=1,paw_recon(xiabs)%paw_nbeta IF(paw_recon(xiabs)%psphi(ip)%label%l.GT.lmax) & lmax = paw_recon(xiabs)%psphi(ip)%label%l ENDDO WRITE(stdout,*) 'atom type, l, number of projectors per ang. mom.' DO jtyp=1,ntyp DO l=0,lmax WRITE(stdout,'(3i4)') jtyp,l,paw_recon(jtyp)%paw_nl(l) ENDDO ENDDO ! We calculate the overlaps between partial waves and projectors ! to see if they are equal to the croneker delta. nr=msh(xiabs) ! extended up to all the NON ZERO points in the mesh. WRITE(stdout,*) '---- Overlaps between partial waves and projectors (radial) -----' WRITE(stdout,*) WRITE(stdout,*) '=delta_{n,nn}' WRITE(stdout,*) DO ip=1,paw_recon(xiabs)%paw_nbeta DO jp=1,paw_recon(xiabs)%paw_nbeta IF(paw_recon(xiabs)%psphi(ip)%label%l.EQ.paw_recon(xiabs)%psphi(jp)%label%l) THEN nrc=Count(rgrid(xiabs)%r(1:nr).le.paw_recon(xiabs)%psphi(ip)%label%rc) IF(nrc.GT.nr) THEN WRITE(stdout,*) 'nrc=',nrc,' > ',nr,' = nr' CALL errore ( "nrc > nr", "xanes_dipole", 0 ) ENDIF aux(1:nrc)=paw_recon(xiabs)%psphi(ip)%psi(1:nrc)*paw_recon(xiabs)%paw_betar(1:nrc,jp) aux(nrc+1:nr)=0.d0 WRITE(stdout,'("=",1f14.8)') & ip,paw_recon(xiabs)%psphi(ip)%label%l,jp, & paw_recon(xiabs)%psphi(jp)%label%l, & para_radin(aux(1:nr),rgrid(xiabs)%r(1:nr),nr) ENDIF ENDDO ENDDO WRITE(stdout,*) ! ! ! WRITE(stdout,*) '---- Check normalization pseudo,ae wf and projectors -----------' WRITE(stdout,*) '---- (radial part only, integral up to r_c) -----------' WRITE(stdout,*) WRITE(stdout,*) 'l, n, |proj|^2, |pswf|^2 , |aewf|^2' WRITE(stdout,*) DO l=0,lmax DO ip=1,paw_recon(xiabs)%paw_nbeta IF(paw_recon(xiabs)%psphi(ip)%label%l.EQ.l) THEN nrc=Count(rgrid(xiabs)%r(1:nr).le.paw_recon(xiabs)%psphi(ip)%label%rc) aux(1:nrc) = paw_recon(xiabs)%paw_betar(1:nrc,ip) & * paw_recon(xiabs)%paw_betar(1:nrc,ip) overlap=para_radin(aux(1:nrc),rgrid(xiabs)%r(1:nrc),nrc) aux(1:nrc)=paw_recon(xiabs)%aephi(ip)%psi(1:nrc)*paw_recon(xiabs)%aephi(ip)%psi(1:nrc) overlap2=para_radin(aux(1:nrc),rgrid(xiabs)%r(1:nrc),nrc) aux(1:nrc)=paw_recon(xiabs)%psphi(ip)%psi(1:nrc)*paw_recon(xiabs)%psphi(ip)%psi(1:nrc) rexx=para_radin(aux(1:nrc),rgrid(xiabs)%r(1:nrc),nrc) WRITE(stdout,'(2i4,3f14.8)')l,ip,overlap,overlap2,rexx ENDIF ENDDO ENDDO WRITE(stdout,*) goto 323 WRITE(stdout,*) '---- = \sum_nl _nrc --------' WRITE(stdout,*) 'WARNING : this test assumes a form of the phi/chi function' ! DO l=0,lmax DO l=1,1 ip_l=0 DO ip=1,paw_recon(xiabs)%paw_nbeta IF(ip_l.EQ.0.AND.paw_recon(xiabs)%psphi(ip)%label%l.EQ.l) ip_l=ip ENDDO f(:,:)=0.d0 DO ip=1,paw_recon(xiabs)%paw_nbeta IF(paw_recon(xiabs)%psphi(ip)%label%l.EQ.l) THEN f(1:nr,1)=f(1:nr,1)+paw_recon(xiabs)%psphi(ip)%psi(1:nr)/REAL(ip,dp) f(1:nr,2)=f(1:nr,2)+1.123*paw_recon(xiabs)%psphi(ip)%psi(1:nr)/REAL(ip,dp) ENDIF ENDDO rexx=0.d0 DO ip=1,paw_recon(xiabs)%paw_nbeta IF(paw_recon(xiabs)%psphi(ip)%label%l.EQ.l) THEN nrc=Count(rgrid(xiabs)%r(1:nr).le.paw_recon(xiabs)%psphi(ip)%label%rc) IF(nrc.GT.nr) THEN WRITE(stdout,*) 'nrc=',nrc,' > ',nr,' = nr' CALL errore ( "nrc > nr", "xanes_dipole", 0 ) ENDIF aux(1:nrc)=f(1:nrc,1)*paw_recon(xiabs)%paw_betar(1:nrc,ip) overlap=para_radin(aux(1:nrc),rgrid(xiabs)%r(1:nrc),nrc) aux(1:nrc)=f(1:nrc,2)*paw_recon(xiabs)%psphi(ip)%psi(1:nrc) overlap=overlap*para_radin(aux(1:nrc),rgrid(xiabs)%r(1:nrc),nrc) WRITE(stdout,'("overlap(l=",1i2,",n=",1i2,")= ",1f14.8)')l,ip,overlap rexx=rexx+overlap ENDIF ENDDO aux(1:nr)=f(1:nr,1)*f(1:nr,2) WRITE(stdout,'("sum/overlap=",1f14.8)') rexx/para_radin(aux,rgrid(xiabs)%r(1:nr),nrc) WRITE(stdout,'("sum projectors=",1f14.8," overlap=",1f14.8)') rexx,para_radin(aux,rgrid(xiabs)%r(1:nr),nrc) WRITE(stdout,*)'---+++++----' ENDDO ! aux(1:nrc)=paw_recon(xiabs)%psphi(ip)%psi(1:nrc)*paw_recon(xiabs)%paw_betar(1:nrc,jp) ! ! ! ! ENDIF ! ENDDO WRITE(stdout,*) WRITE(stdout,*) '================================================================' 323 continue ! ! Check linear dependence of projectors ! WRITE(stdout,*) '================================================================' WRITE(stdout,*) ' Checking linear dipendence of projectors ' WRITE(stdout,*) DEALLOCATE(aux) ndm = MAXVAL (msh(1:ntyp)) ALLOCATE(aux(ndm)) DO l=0,paw_lmaxkb IF (paw_recon(xiabs)%paw_nl(l)>0) THEN ALLOCATE (s(paw_recon(xiabs)%paw_nl(l),paw_recon(xiabs)%paw_nl(l))) ALLOCATE (e(paw_recon(xiabs)%paw_nl(l)),v(paw_recon(xiabs)%paw_nl(l),paw_recon(xiabs)%paw_nl(l))) DO ih=1,paw_recon(xiabs)%paw_nl(l) n1=paw_recon(xiabs)%paw_iltonh(l,ih) nrc=paw_recon(xiabs)%psphi(n1)%label%nrc nrs=paw_recon(xiabs)%psphi(n1)%label%nrs DO jh=1,paw_recon(xiabs)%paw_nl(l) n2=paw_recon(xiabs)%paw_iltonh(l,jh) CALL step_f(aux,paw_recon(xiabs)%psphi(n1)%psi(1:msh(xiabs)) * & paw_recon(xiabs)%psphi(n2)%psi(1:msh(xiabs)), & rgrid(xiabs)%r(1:msh(xiabs)),nrs,nrc, 1.d0, msh(xiabs) ) CALL simpson ( msh(xiabs), aux, rgrid(xiabs)%rab(1), s(ih,jh)) ENDDO ENDDO WRITE(stdout,'("atom type=",1i4)') xiabs WRITE(stdout,'("number of projectors projector =",1i4," angular momentum=",1i4)') & paw_recon(xiabs)%paw_nl(l),l DO ih=1,paw_recon(xiabs)%paw_nl(l) WRITE(stdout,'(10f14.8)') (s(ih,jh),jh=1,paw_recon(xiabs)%paw_nl(l)) ENDDO WRITE(stdout,*) 'Eigenvalues S matrix:' WRITE(stdout,*) IF(paw_recon(xiabs)%paw_nl(l).EQ.1) THEN WRITE(stdout,'(1i4,1f14.8)') 1,s(1,1) ELSE CALL rdiagh(paw_recon(xiabs)%paw_nl(l),s,paw_recon(xiabs)%paw_nl(l) , e, v ) DO ih=1,paw_recon(xiabs)%paw_nl(l) WRITE(stdout,'(1i4,1f14.8)') ih,e(ih) ENDDO ENDIF WRITE(stdout,*) DEALLOCATE(s,e,v) ENDIF ENDDO WRITE(stdout,*) '================================================================' DEALLOCATE(aux,f) END SUBROUTINE check_paw_projectors SUBROUTINE read_save_file(a,b,xnorm,ncalcv,x_save_file,core_energy) USE kinds, ONLY : DP USE klist, ONLY : nks,nkstot USE xspectra, ONLY : xnitermax,xang_mom,xiabs,& n_lanczos, save_file_version, save_file_kind, calculated USE io_global, ONLY : stdout,ionode USE lsda_mod, ONLY : nspin,lsda IMPLICIT NONE CHARACTER(LEN=256) :: x_save_file INTEGER :: ierr,nkstot_r INTEGER :: xm_r,nc_r,ncomp_max INTEGER ncalcv(n_lanczos,nks) REAL(dp) core_energy REAL(dp) a(xnitermax,n_lanczos,nks),b(xnitermax,n_lanczos,nks) REAL (dp) xnorm(n_lanczos,nks) INTEGER, ALLOCATABLE :: ncalcv_all(:,:) REAL(dp), ALLOCATABLE :: a_all(:,:),b_all(:,:),xnorm_all(:,:),aux(:,:) REAL(dp) xkvec_r(3) REAL(dp) :: xepsilon_r(3) INTEGER i,j,k,ncalcv_max INTEGER :: calculated_all(n_lanczos,nkstot) ALLOCATE(a_all(xnitermax,nkstot)) ALLOCATE(b_all(xnitermax,nkstot)) ALLOCATE(xnorm_all(n_lanczos,nkstot)) ALLOCATE(ncalcv_all(n_lanczos,nkstot)) ALLOCATE(aux(xnitermax,nks)) a(:,:,:)=0.d0 b(:,:,:)=0.d0 xnorm(:,:)=0.d0 ncalcv(:,:)=0 calculated_all(:,:)=0 OPEN ( UNIT = 10, FILE = x_save_file, FORM = 'FORMATTED', & STATUS = 'UNKNOWN', IOSTAT = ierr ) CALL errore( 'iosys', 'x_save_file ' // TRIM( x_save_file ) // & & ' not found' , ierr ) REWIND(10) IF (save_file_version.eq.0) then WRITE(stdout,*) 'save file version : old' ELSEIF(save_file_version.eq.1) then WRITE(stdout,*) 'save file version : 1' DO i=1,6 READ(10,*) ENDDO ENDIF READ(10,*) lsda,nspin READ(10,*) xm_r,nkstot_r,xnitermax IF(xm_r.NE.xang_mom) THEN WRITE(stdout,*) 'xm_r=',xm_r CALL errore('read_save_file','xm_r is different from xang_mom=',xang_mom) ENDIF READ(10,*) ncalcv_max IF(ncalcv_max.GT.xnitermax) THEN WRITE(stdout,*) 'ncalcv_max=',ncalcv_max CALL errore('read_save_file','ncalcv_max is grater than xnitermax=',xnitermax) ENDIF READ(10,*) core_energy READ(10,*) (xkvec_r(i),i=1,3) WRITE(stdout,*) '---------------------------------------------------------' WRITE(stdout,*) 'xkvec read from savefile' WRITE(stdout,*) (xkvec_r(i),i=1,3) READ(10,*) (xepsilon_r(i),i=1,3) WRITE(stdout,*) 'xepsilon read from file' WRITE(stdout,*) (xepsilon_r(i),i=1,3) WRITE(stdout,*) '---------------------------------------------------------' write(stdout,*) 'n_lanczos=', n_lanczos DO i=1, n_lanczos IF (TRIM(save_file_kind).eq.'unfinished') THEN READ(10,*) (calculated_all(i,j),j=1,nkstot) ENDIF READ(10,*) (xnorm_all(i,j),j=1,nkstot) READ(10,*) (ncalcv_all(i,j),j=1,nkstot) READ(10,*) ((a_all(j,k),j=1,ncalcv_max),k=1,nkstot) READ(10,*) ((b_all(j,k),j=1,ncalcv_max),k=1,nkstot) #ifdef __MPI CALL poolscatter(xnitermax,nkstot,a_all,nks,aux) a(1:xnitermax,i,1:nks)=aux(1:xnitermax,1:nks) CALL poolscatter(xnitermax,nkstot,b_all,nks,aux) b(1:xnitermax,i,1:nks)=aux(1:xnitermax,1:nks) #else a(1:xnitermax,i,1:nkstot)=a_all(1:ncalcv_max,1:nkstot) b(1:xnitermax,i,1:nkstot)=b_all(1:ncalcv_max,1:nkstot) #endif ENDDO close(10) #ifdef __MPI CALL poolscatter(n_lanczos,nkstot,xnorm_all,nks,xnorm) CALL ipoolscatter(n_lanczos,nkstot,ncalcv_all,nks,ncalcv) CALL ipoolscatter(n_lanczos,nkstot,calculated_all,nks,calculated) #else IF(nks.NE.nkstot) THEN CALL errore('read_save_file','nks\=nkstot',1) ENDIF xnorm(1:n_lanczos,1:nkstot)=xnorm_all(1:n_lanczos,1:nkstot) ncalcv(1:n_lanczos,1:nkstot)=ncalcv_all(1:n_lanczos,1:nkstot) calculated(1:n_lanczos,1:nkstot)=calculated_all(1:n_lanczos,1:nkstot) #endif DEALLOCATE(a_all) DEALLOCATE(b_all) DEALLOCATE(xnorm_all) DEALLOCATE(ncalcv_all) DEALLOCATE(aux) END SUBROUTINE read_save_file SUBROUTINE read_header_save_file(x_save_file) USE kinds, ONLY : DP USE klist, ONLY : nkstot USE lsda_mod, ONLY : nspin,lsda USE xspectra, ONLY : save_file_version, save_file_kind, n_lanczos USE io_global, ONLY : stdout IMPLICIT NONE CHARACTER(LEN=256) :: x_save_file INTEGER :: ierr,nkstot_r INTEGER :: xm_r CHARACTER :: c OPEN ( UNIT = 10, FILE = x_save_file, FORM = 'FORMATTED', & STATUS = 'UNKNOWN', IOSTAT = ierr ) CALL errore( 'iosys', 'x_save_file ' // TRIM( x_save_file ) // & & ' not found' , ierr ) REWIND(10) READ(10, '(a1)') c REWIND(10) IF (c == '#') then READ(10, '(20x,i8)') save_file_version READ(10, '(20x,a32)') save_file_kind READ(10,*) READ(10,'(27x,i4)') n_lanczos READ(10,*) READ(10,*) ELSE save_file_version=0 save_file_kind='xanes_old' n_lanczos=1 ENDIF READ(10,*) lsda,nspin READ(10,*) xm_r,nkstot_r nkstot=nkstot_r CLOSE(10) RETURN END SUBROUTINE read_header_save_file SUBROUTINE write_save_file(a,b,xnorm,ncalcv,x_save_file) USE kinds, ONLY : DP USE klist, ONLY : nks,nkstot USE xspectra, ONLY : xnitermax,xang_mom,xkvec,xepsilon,xiabs,& save_file_version, save_file_kind, n_lanczos, calculated USE io_global, ONLY : ionode !*apsi USE uspp_param, ONLY : psd USE lsda_mod, ONLY : nspin,lsda USE uspp_param, ONLY : upf IMPLICIT NONE CHARACTER(LEN=256) :: x_save_file INTEGER :: ierr INTEGER ncalcv(n_lanczos,nks) REAL(dp) a(xnitermax,n_lanczos,nks),b(xnitermax,n_lanczos,nks) REAL (dp) xnorm(n_lanczos,nks) INTEGER, ALLOCATABLE :: ncalcv_all(:,:) REAL(dp), ALLOCATABLE :: a_all(:,:),b_all(:,:),xnorm_all(:,:) REAL (dp) :: mygetK INTEGER i,j,k,ncalcv_max CHARACTER(LEN=8) :: dte INTEGER :: calculated_all(n_lanczos,nkstot) IF (ionode) CALL DATE_AND_TIME(date=dte) ALLOCATE(a_all(xnitermax,nkstot)) ALLOCATE(b_all(xnitermax,nkstot)) ALLOCATE(xnorm_all(n_lanczos,nkstot)) ALLOCATE(ncalcv_all(n_lanczos,nkstot)) ncalcv_all(:,:)=0 xnorm_all(:,:)=0.d0 ncalcv_all(1:n_lanczos,1:nks)=ncalcv(1:n_lanczos,1:nks) xnorm_all(1:n_lanczos,1:nks)=xnorm(1:n_lanczos,1:nks) calculated_all(1:n_lanczos,1:nks)=calculated(1:n_lanczos,1:nks) #ifdef __MPI CALL poolrecover(xnorm_all,n_lanczos,nkstot,nks) CALL ipoolrecover(ncalcv_all,n_lanczos,nkstot,nks) CALL ipoolrecover(calculated_all,n_lanczos,nkstot,nks) #endif ncalcv_max=0 DO j=1, n_lanczos DO i=1,nkstot IF(ncalcv_all(j,i).GT.ncalcv_max) ncalcv_max=ncalcv_all(j,i) ENDDO ENDDO IF ( ionode ) THEN OPEN ( UNIT = 10, FILE = x_save_file, FORM = 'FORMATTED', & STATUS = 'UNKNOWN', IOSTAT = ierr ) REWIND(10) WRITE(10, '(a20,i8)') '# save_file_version=',save_file_version WRITE(10, '(a20,a32)') '# save_file_kind =',save_file_kind WRITE(10,'(a7,a8)') '# date=', dte WRITE(10,'(a27,i4)') '# number of lanczos stored=',n_lanczos WRITE(10,'(a1)') '#' WRITE(10,'(a1)') '#' WRITE(10,*) lsda,nspin WRITE(10,*) xang_mom,nkstot,xnitermax WRITE(10,*) ncalcv_max WRITE(10,*) mygetK(upf(xiabs)%psd) WRITE(10,*) (xkvec(i),i=1,3) WRITE(10,*) (xepsilon(i),i=1,3) ENDIF DO i=1, n_lanczos a_all(:,:)=0.d0 b_all(:,:)=0.d0 a_all(1:xnitermax,1:nks)= a(1:xnitermax,i,1:nks) b_all(1:xnitermax,1:nks)= b(1:xnitermax,i,1:nks) #ifdef __MPI CALL poolrecover(a_all,xnitermax,nkstot,nks) CALL poolrecover(b_all,xnitermax,nkstot,nks) #endif IF ( ionode) THEN IF (TRIM(save_file_kind).EQ.'unfinished') THEN WRITE(10,*) (calculated_all(i,j),j=1,nkstot) ENDIF WRITE(10,*) (xnorm_all(i,j),j=1,nkstot) WRITE(10,*) (ncalcv_all(i,j),j=1,nkstot) WRITE(10,*) ((a_all(j,k),j=1,ncalcv_max),k=1,nkstot) WRITE(10,*) ((b_all(j,k),j=1,ncalcv_max),k=1,nkstot) ENDIF ENDDO close(10) DEALLOCATE(a_all) DEALLOCATE(b_all) DEALLOCATE(xnorm_all) DEALLOCATE(ncalcv_all) END SUBROUTINE write_save_file SUBROUTINE write_status_of_the_code USE io_global, ONLY : stdout IMPLICIT NONE WRITE (stdout,*) '======= Working features (22/04/2009) ===========' WRITE (stdout,*) 'xanes works both in dipolar and quadrupolar part,' WRITE (stdout,*) 'spin polarized works' WRITE (stdout,*) 'DFT+U implemented, validated' WRITE (stdout,*) 'ultrasoft pseudo works' WRITE (stdout,*) 'cut occupied states working, improved' WRITE (stdout,*) 'terminator working' WRITE (stdout,*) 'Multiprojectors TM+USPP working (MCB,CG)' WRITE (stdout,*) 'new save file format, with version numbering' WRITE (stdout,*) 'time limit implemented, with restart, seems to work' WRITE (stdout,*) 'DFT+U tested ONLY for non ortho wfc, but implemented' WRITE (stdout,*) '======= TO DO ===========' WRITE (stdout,*) 'Bethe-Salpeter [CG] ' WRITE (stdout,*) 'RXES [DC] o [CG]' WRITE (stdout,*) '=================================================' END SUBROUTINE write_status_of_the_code ! SUBROUTINE verify_hpsi USE io_files, ONLY : nwordwfc, iunwfc, diropn USE io_global, ONLY : stdout ! Modules/io_global.f90 USE kinds, ONLY : DP USE parameters, ONLY : ntypx USE radial_grids, ONLY : ndmx USE ions_base, ONLY : nat, ntyp => nsp, ityp USE wvfct, ONLY : npwx, nbndx, nbnd, npw, igk, g2kin, et,& current_k, ecutwfc USE lsda_mod, ONLY : nspin,lsda,isk,current_spin USE cell_base, ONLY: tpiba2, bg USE wavefunctions_module, ONLY: evc USE klist, ONLY : & nkstot, & ! total number of k-points nks, & ! number of k-points per pool xk, & ! k-points coordinates wk ! k-points weight USE gvect, ONLY: g,ngm,ngl USE fft_base, ONLY : dfftp USE paw_gipaw, ONLY : & paw_vkb, & ! |p> projectors paw_becp, & ! product of projectors and wf. paw_nkb, & ! total number of beta functions, with st.fact. paw_lmaxkb,paw_recon USE becmod, ONLY : becp, calbec, allocate_bec_type, deallocate_bec_type !CG USE scf, ONLY : vltot, vrs, v, kedtau !CG USE gvecs, ONLY : doublegrid USE mp_global, ONLY : intra_pool_comm, mpime,my_pool_id, npool USE mp, ONLY : mp_sum USE xspectra, ONLY : xiabs, xanes_dip, xang_mom, xniter, xnitermax, xepsilon USE atom, ONLY : rgrid, msh USE radin_mod USE uspp, ONLY : vkb, nkb, okvan USE ldaU, ONLY : lda_plus_u USE xspectra_paw_variables, ONLY : xspectra_paw_nhm USE wavefunctions_module, ONLY: evc USE uspp_param, ONLY : upf IMPLICIT NONE INTEGER :: is,ik,iabso,nr,ip,jp,l,j,icrd,ip_l,nrc,nt,na,i INTEGER :: ipx,ipx_0,ipy,ipz,nline,nrest,npw_partial REAL (dp) v_of_0 REAL (dp) norm COMPLEX(KIND=DP) :: zdotc COMPLEX(dp), ALLOCATABLE :: paw_vkb_cplx(:,:) REAL(dp) :: normps EXTERNAL zdotc EXTERNAL zdscal COMPLEX(dp), ALLOCATABLE :: psiwfc(:) INTEGER :: ipw COMPLEX(dp) :: prodscal, hevc(npwx), vecteur(npwx), prodscal_part, normtemp INTEGER :: indice, numk, nkppool, ind2, rest, mpimea, mpimeb LOGICAL :: exst, opnd CHARACTER ( LEN=32) :: filehpsi, filenumber REAL(dp) :: maxdiff COMPLEX (dp) :: vecteuraux(npwx,1), vecteuraux2(npwx,1), sm1spsi(npwx) COMPLEX(dp) :: psi_h_psi, psi_psi, psi_s_psi, psi_sm1s_psi REAL(dp) :: difference CALL set_vrs(vrs,vltot,v%of_r,kedtau, v%kin_r,dfftp%nnr,nspin,doublegrid) IF (lda_plus_u) CALL init_xanes_ldau mpimea=mpime filenumber=' ' DO j=1, 3 mpimeb=mod(mpimea,10) filenumber=char(mpimeb+48)//filenumber mpimea=mpimea/10 ENDDO filehpsi='hpsi_'//TRIM(filenumber)//'.out' open(unit=1000+mpime,file=filehpsi,form='formatted',status='unknown') rewind(1000+mpime) maxdiff=0.d0 DO ik=1,nks current_k=ik IF(lsda) current_spin=isk(ik) !gk_sort sort k-points and exit kinetic energies CALL gk_sort(xk (1,ik),ngm,g,ecutwfc/tpiba2,npw,igk,g2kin) !CHECK g2kin=g2kin*tpiba2 !CHECK npw_partial = npw CALL mp_sum( npw_partial, intra_pool_comm ) CALL init_gipaw_2(npw,igk,xk(1,ik),paw_vkb) CALL init_us_2(npw,igk,xk(1,ik),vkb) IF (lda_plus_u) CALL init_xanes_ldau_2(ik) CALL allocate_bec_type(nkb,1,becp) WRITE(1000+mpime,*) 'lda_plus_u=', lda_plus_u WRITE(1000+mpime,*) 'mypoolid=', my_pool_id,' ik=', ik WRITE(1000+mpime,*) 'npool=', npool, ' nkstot=', nkstot WRITE(1000+mpime,*) 'nwordwfc=', nwordwfc, ' iunwfc=', iunwfc !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ! open saved eigenvectors !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% inquire (unit = iunwfc, opened = opnd) IF (.NOT.opnd) CALL diropn( iunwfc, 'wfc', nwordwfc, exst ) CALL davcio( evc, nwordwfc, iunwfc, ik, -1 ) numk=0 nkppool=nkstot/npool rest=nkstot-nkppool*npool DO indice=0, my_pool_id-1 numk=numk+nkppool IF (indice|=',abs(psi_psi) WRITE(1000+mpime,*) '||=',abs(psi_s_psi) WRITE(1000+mpime,*) '||=',abs(psi_sm1s_psi) WRITE(1000+mpime,*) '||=',abs(psi_h_psi) WRITE(1000+mpime,*) '|-E*|=',abs(psi_h_psi-et(indice,numk)*psi_psi) WRITE(1000+mpime,*) '|-E*|=', difference ELSE difference=abs(psi_h_psi-et(indice,numk)*psi_psi) WRITE(1000+mpime,*) 'k-point', ik, 'absolute k =', numk WRITE(1000+mpime,*) 'bande : ', indice WRITE(1000+mpime,*) 'current spin=', current_spin WRITE(1000+mpime,*) 'et(bande,ik)=', et(indice, numk) WRITE(1000+mpime,*) '||=',abs(psi_psi) WRITE(1000+mpime,*) '||=',abs(psi_h_psi) WRITE(1000+mpime,*) '|-E*|=', difference ENDIF IF (difference > maxdiff) maxdiff=difference IF (difference > 1.d-4) WRITE(1000+mpime,*) 'warning : difference too big' WRITE(1000+mpime,*) ' ' ENDDO WRITE(1000+mpime,*) '--------------------- END ------------------ ' CALL deallocate_bec_type(becp) ENDDO !on k points close(1000+mpime) WRITE(stdout,*) '> h_psi test : maximum difference on master node is ', maxdiff END SUBROUTINE verify_hpsi SUBROUTINE read_gamma_file USE gamma_variable_mod IMPLICIT NONE INTEGER :: nl, ierr, i open (unit=21, file=gamma_file, form='formatted',status='unknown', iostat=ierr) CALL errore ('io ', 'gamma file '//TRIM(gamma_file)//' not found', abs (ierr) ) rewind(21) nl=0 DO READ (21,'(a1)',iostat=ierr) IF (ierr.NE.0) EXIT nl=nl+1 ENDDO close(21) gamma_lines=nl ALLOCATE(gamma_points(nl,2)) open (unit=21, file=gamma_file, form='formatted',status='unknown', iostat=ierr) rewind(21) DO i=1,nl READ(21,*) gamma_points(i,1), gamma_points(i,2) ENDDO close(21) END SUBROUTINE read_gamma_file SUBROUTINE initialize_gamma_tab USE xspectra, ONLY : xemin, xemax, xnepoint USE kinds, ONLY :dp USE io_global, ONLY : stdout USE constants, ONLY : rytoev USE gamma_variable_mod IMPLICIT NONE REAL(dp) :: e,x,y,dx INTEGER :: i,j,n dx=(xemax-xemin)/dfloat(xnepoint) DO n=1, xnepoint x=xemin+(n-1)*dx i=1 DO j=1, gamma_lines IF(x>gamma_points(j,1)) i=i+1 ENDDO IF (i.EQ.1) THEN y=gamma_points(1,2) ELSEIF (i.EQ.(gamma_lines+1)) THEN y=gamma_points(gamma_lines,2) ELSE y=(gamma_points(i-1,2)*(gamma_points(i,1)-x)+gamma_points(i,2)*(x-gamma_points(i-1,1)))& /(gamma_points(i,1)-gamma_points(i-1,1)) ENDIF gamma_tab(n)=y/rytoev ENDDO END SUBROUTINE initialize_gamma_tab SUBROUTINE determine_polycut(t1,t2,f1,f2,df1,df2,poly) ! calculates the interpolation polynome betwenn 2 points USE kinds, ONLY : dp IMPLICIT NONE REAL(dp) :: t1,t2,f1,f2,df1,df2,poly(4) poly(4)=((t2-t1)*(df2+df1)-2*(f2-f1))/((t2-t1)**3) poly(3)=(df2-df1)/(2*(t2-t1))-1.5d0*(t2+t1)*((t2-t1)*(df2+df1)-2*(f2-f1))/((t2-t1)**3) poly(2)=df1-2*t1*poly(3)-3*t1*t1*poly(4) poly(1)=f1-poly(2)*t1-poly(3)*t1**2-poly(4)*t1**3 END SUBROUTINE determine_polycut ! XSpectra/src/make.depend0000644000700200004540000001406412053145630014477 0ustar marsamoscmgipaw_module.o : ../../Modules/atom.o gipaw_module.o : ../../Modules/cell_base.o gipaw_module.o : ../../Modules/constants.o gipaw_module.o : ../../Modules/control_flags.o gipaw_module.o : ../../Modules/fft_base.o gipaw_module.o : ../../Modules/io_files.o gipaw_module.o : ../../Modules/io_global.o gipaw_module.o : ../../Modules/ions_base.o gipaw_module.o : ../../Modules/kind.o gipaw_module.o : ../../Modules/mp.o gipaw_module.o : ../../Modules/mp_global.o gipaw_module.o : ../../Modules/noncol.o gipaw_module.o : ../../Modules/parameters.o gipaw_module.o : ../../Modules/recvec.o gipaw_module.o : ../../Modules/splinelib.o gipaw_module.o : ../../Modules/uspp.o gipaw_module.o : ../../PW/src/buffers.o gipaw_module.o : ../../PW/src/newd.o gipaw_module.o : ../../PW/src/pwcom.o gipaw_module.o : ../../PW/src/scf_mod.o gipaw_module.o : ../../PW/src/symm_base.o gipaw_module.o : paw_gipaw.o init_gipaw_1.o : ../../Modules/atom.o init_gipaw_1.o : ../../Modules/cell_base.o init_gipaw_1.o : ../../Modules/constants.o init_gipaw_1.o : ../../Modules/io_global.o init_gipaw_1.o : ../../Modules/ions_base.o init_gipaw_1.o : ../../Modules/kind.o init_gipaw_1.o : ../../Modules/mp.o init_gipaw_1.o : ../../Modules/mp_global.o init_gipaw_1.o : ../../Modules/parameters.o init_gipaw_1.o : ../../Modules/splinelib.o init_gipaw_1.o : ../../Modules/uspp.o init_gipaw_1.o : ../../PW/src/pwcom.o init_gipaw_1.o : gipaw_module.o init_gipaw_1.o : paw_gipaw.o init_gipaw_2.o : ../../Modules/cell_base.o init_gipaw_2.o : ../../Modules/constants.o init_gipaw_2.o : ../../Modules/ions_base.o init_gipaw_2.o : ../../Modules/kind.o init_gipaw_2.o : ../../Modules/recvec.o init_gipaw_2.o : ../../Modules/splinelib.o init_gipaw_2.o : ../../PW/src/pwcom.o init_gipaw_2.o : paw_gipaw.o init_xspectra_ldau.o : ../../Modules/becmod.o init_xspectra_ldau.o : ../../Modules/control_flags.o init_xspectra_ldau.o : ../../Modules/io_files.o init_xspectra_ldau.o : ../../Modules/io_global.o init_xspectra_ldau.o : ../../Modules/ions_base.o init_xspectra_ldau.o : ../../Modules/kind.o init_xspectra_ldau.o : ../../Modules/mp.o init_xspectra_ldau.o : ../../Modules/mp_global.o init_xspectra_ldau.o : ../../Modules/noncol.o init_xspectra_ldau.o : ../../Modules/uspp.o init_xspectra_ldau.o : ../../PW/src/pwcom.o init_xspectra_ldau.o : xspectra_mod.o ipoolscatter.o : ../../Modules/kind.o ipoolscatter.o : ../../Modules/mp.o ipoolscatter.o : ../../Modules/mp_global.o lr_sm1_psi.o : ../../Modules/becmod.o lr_sm1_psi.o : ../../Modules/control_flags.o lr_sm1_psi.o : ../../Modules/ions_base.o lr_sm1_psi.o : ../../Modules/kind.o lr_sm1_psi.o : ../../Modules/mp.o lr_sm1_psi.o : ../../Modules/mp_global.o lr_sm1_psi.o : ../../Modules/recvec.o lr_sm1_psi.o : ../../Modules/uspp.o lr_sm1_psi.o : ../../PW/src/pwcom.o mygetK.o : ../../Modules/kind.o paw_gipaw.o : ../../Modules/atom.o paw_gipaw.o : ../../Modules/io_global.o paw_gipaw.o : ../../Modules/ions_base.o paw_gipaw.o : ../../Modules/kind.o paw_gipaw.o : ../../Modules/parameters.o paw_gipaw.o : ../../Modules/pseudo_types.o paw_gipaw.o : ../../Modules/radial_grids.o paw_gipaw.o : ../../Modules/splinelib.o paw_gipaw.o : ../../Modules/upf.o paw_read_recon_paratec.o : ../../Modules/atom.o paw_read_recon_paratec.o : ../../Modules/io_global.o paw_read_recon_paratec.o : ../../Modules/ions_base.o paw_read_recon_paratec.o : ../../Modules/kind.o paw_read_recon_paratec.o : ../../Modules/parameters.o paw_read_recon_paratec.o : ../../Modules/splinelib.o paw_read_recon_paratec.o : paw_gipaw.o radin_mod.o : ../../Modules/kind.o read_file_xspectra.o : ../../Modules/cell_base.o read_file_xspectra.o : ../../Modules/constants.o read_file_xspectra.o : ../../Modules/control_flags.o read_file_xspectra.o : ../../Modules/fft_base.o read_file_xspectra.o : ../../Modules/fft_interfaces.o read_file_xspectra.o : ../../Modules/griddim.o read_file_xspectra.o : ../../Modules/io_files.o read_file_xspectra.o : ../../Modules/io_global.o read_file_xspectra.o : ../../Modules/ions_base.o read_file_xspectra.o : ../../Modules/kind.o read_file_xspectra.o : ../../Modules/mp.o read_file_xspectra.o : ../../Modules/mp_global.o read_file_xspectra.o : ../../Modules/noncol.o read_file_xspectra.o : ../../Modules/parser.o read_file_xspectra.o : ../../Modules/paw_variables.o read_file_xspectra.o : ../../Modules/read_pseudo.o read_file_xspectra.o : ../../Modules/recvec.o read_file_xspectra.o : ../../Modules/recvec_subs.o read_file_xspectra.o : ../../Modules/uspp.o read_file_xspectra.o : ../../Modules/wavefunctions.o read_file_xspectra.o : ../../Modules/xml_io_base.o read_file_xspectra.o : ../../PW/src/buffers.o read_file_xspectra.o : ../../PW/src/newd.o read_file_xspectra.o : ../../PW/src/paw_init.o read_file_xspectra.o : ../../PW/src/paw_onecenter.o read_file_xspectra.o : ../../PW/src/pw_restart.o read_file_xspectra.o : ../../PW/src/pwcom.o read_file_xspectra.o : ../../PW/src/realus.o read_file_xspectra.o : ../../PW/src/scf_mod.o read_file_xspectra.o : ../../PW/src/start_k.o read_file_xspectra.o : ../../PW/src/symm_base.o read_file_xspectra.o : paw_gipaw.o xspectra.o : ../../Modules/atom.o xspectra.o : ../../Modules/becmod.o xspectra.o : ../../Modules/cell_base.o xspectra.o : ../../Modules/constants.o xspectra.o : ../../Modules/control_flags.o xspectra.o : ../../Modules/environment.o xspectra.o : ../../Modules/fft_base.o xspectra.o : ../../Modules/io_files.o xspectra.o : ../../Modules/io_global.o xspectra.o : ../../Modules/ions_base.o xspectra.o : ../../Modules/kind.o xspectra.o : ../../Modules/mp.o xspectra.o : ../../Modules/mp_global.o xspectra.o : ../../Modules/noncol.o xspectra.o : ../../Modules/parallel_include.o xspectra.o : ../../Modules/parameters.o xspectra.o : ../../Modules/parser.o xspectra.o : ../../Modules/radial_grids.o xspectra.o : ../../Modules/recvec.o xspectra.o : ../../Modules/uspp.o xspectra.o : ../../Modules/wavefunctions.o xspectra.o : ../../PW/src/pwcom.o xspectra.o : ../../PW/src/scf_mod.o xspectra.o : ../../PW/src/start_k.o xspectra.o : ../../PW/src/symm_base.o xspectra.o : paw_gipaw.o xspectra.o : radin_mod.o xspectra.o : xspectra_mod.o xspectra_mod.o : ../../Modules/ions_base.o xspectra_mod.o : ../../Modules/kind.o xspectra_mod.o : paw_gipaw.o XSpectra/src/lr_sm1_psi.f900000644000700200004540000003050112053145630014763 0ustar marsamoscm! ! Copyright (C) 2001-2006 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 sm1_psi( recalc, lda, n, m, psi, spsi) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !---------------------------------------------------------------------------- ! ! This routine applies the S^{-1} matrix to m wavefunctions psi ! and puts the results in spsi. ! Requires the products of psi with all beta functions ! in array becp(nkb,m) (calculated in h_psi or by ccalbec) ! input: ! recalc decides if the overlap of beta functions is recalculated or not. ! this is needed e.g. if ions are moved and the overlap changes accordingly ! lda leading dimension of arrays psi, spsi ! n true dimension of psi, spsi ! m number of states psi ! psi ! output: ! spsi S^{-1}*psi ! ! Original routine written by Ralph Gebauer ! Modified by Christos Gougoussis ! USE kinds, ONLY : DP USE control_flags, ONLY : gamma_only USE uspp, ONLY : okvan, vkb, nkb, qq USE uspp_param, ONLY : upf, nh USE wvfct, ONLY : igk, g2kin USE ldaU, ONLY : lda_plus_u USE ions_base, ONLY : nat, ntyp => nsp, ityp use becmod, only : calbec ! IMPLICIT NONE ! ! ... First the dummy variables ! LOGICAL :: recalc INTEGER :: lda, n, m COMPLEX(KIND=DP) :: psi(lda,m), spsi(lda,m) ! CALL start_clock( 'sm1' ) ! IF ( gamma_only ) THEN CALL sm1_psi_gamma() ELSE ! CALL sm1_psi_k() ! END IF ! CALL stop_clock( 'sm1' ) ! RETURN ! CONTAINS !----------------------------------------------------------------------- SUBROUTINE sm1_psi_gamma() !----------------------------------------------------------------------- ! USE becmod, ONLY : becp ! IMPLICIT NONE ! ! ... local variables ! INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ibnd, ii ! counters real(KIND=DP), ALLOCATABLE :: ps(:,:) real(kind=dp), allocatable, save :: BB_(:,:) ! the product vkb and psi ! ! ... initialize spsi ! CALL zcopy( lda * m, psi, 1, spsi, 1 ) ! ! ... The product with the beta functions ! IF ( nkb == 0 .OR. .NOT. okvan ) RETURN ! if(.not.allocated(BB_)) then allocate(BB_(nkb,nkb)) recalc = .true. endif if(recalc) then call errore('sm1_psi','recalculating BB_ matrix',-1) call pw_gemm('Y',nkb,nkb,n,vkb,lda,vkb,lda,BB_,nkb) ALLOCATE( ps( nkb, nkb ) ) ps(:,:) = (0.d0) ijkb0 = 0 do nt=1,ntyp if (upf(nt)%tvanp) then do na=1,nat if(ityp(na).eq.nt) then do ii=1,nkb do jh=1,nh(nt) jkb=ijkb0 + jh do ih=1,nh(nt) ikb = ijkb0 + ih ps(ikb,ii) = ps(ikb,ii) + qq(ih,jh,nt)*BB_(jkb,ii) enddo enddo enddo ijkb0 = ijkb0+nh(nt) endif enddo else DO na = 1, nat IF ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt) END DO endif enddo do ii=1,nkb ps(ii,ii) = ps(ii,ii) + 1.d0 enddo call dinv_matrix(ps,nkb) BB_(:,:) = 0.d0 ijkb0 = 0 do nt=1,ntyp if (upf(nt)%tvanp) then do na=1,nat if(ityp(na).eq.nt) then do ii=1,nkb do jh=1,nh(nt) jkb=ijkb0 + jh do ih=1,nh(nt) ikb = ijkb0 + ih BB_(ii,jkb) = BB_(ii,jkb) - ps(ii,ikb)*qq(ih,jh,nt) enddo enddo enddo ijkb0 = ijkb0+nh(nt) endif enddo else DO na = 1, nat IF ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt) END DO endif enddo deallocate(ps) endif call pw_gemm('Y',nkb,m,n,vkb,lda,psi,lda,becp%r,nkb) ! ALLOCATE( ps( nkb, m ) ) ps(:,:) = 0.D0 ! do ibnd=1,m do jkb=1,nkb do ii=1,nkb ps(jkb,ibnd) = ps(jkb,ibnd)+BB_(jkb,ii)*becp%r(ii,ibnd) enddo enddo enddo ! do ibnd=1,m do ii=1,nkb call zaxpy(n,CMPLX(ps(ii,ibnd),0.0d0,dp),vkb(1,ii),1,spsi(1,ibnd),1) enddo enddo ! DEALLOCATE( ps ) ! RETURN ! END SUBROUTINE sm1_psi_gamma ! !----------------------------------------------------------------------- SUBROUTINE sm1_psi_k() !----------------------------------------------------------------------- ! ! ... k-points version ! USE becmod, ONLY : becp USE klist, only : xk USE mp, only : mp_sum ! CG USE mp_global, ONLY : intra_pool_comm ! CG ! IMPLICIT NONE ! ! ... local variables ! INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ibnd, ii, ik1 ! counters complex(KIND=DP), ALLOCATABLE :: ps(:,:) complex(kind=dp), allocatable, save :: BB_(:,:) ! the product vkb and psi ! ! ... initialize spsi ! CALL zcopy( lda * m, psi, 1, spsi, 1 ) ! ! ... The product with the beta functions ! IF ( nkb == 0 .OR. .NOT. okvan ) RETURN ! if(.not.allocated(BB_)) then allocate(BB_(nkb,nkb)) recalc = .true. endif if(recalc) then call errore('sm1_psi','recalculating BB_ matrix',-1) ALLOCATE( ps( nkb, nkb ) ) call zgemm('C','N',nkb,nkb,n,(1.d0,0.d0),vkb,lda,vkb,lda,(0.d0,0.d0),BB_(1,1),nkb) !****** CALL reduce( 2 * nkb * nkb, BB_ ) CALL mp_sum( BB_, intra_pool_comm ) !CG ps(:,:) = (0.d0,0.d0) ijkb0 = 0 do nt=1,ntyp if (upf(nt)%tvanp) then do na=1,nat if(ityp(na).eq.nt) then do ii=1,nkb do jh=1,nh(nt) jkb=ijkb0 + jh do ih=1,nh(nt) ikb = ijkb0 + ih ps(ikb,ii) = ps(ikb,ii) + BB_(jkb,ii)*qq(ih,jh,nt) enddo enddo enddo ijkb0 = ijkb0+nh(nt) endif enddo else DO na = 1, nat IF ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt) END DO endif enddo do ii=1,nkb ps(ii,ii) = ps(ii,ii) + (1.d0,0.d0) enddo call zinv_matrix(ps,nkb) BB_(:,:) = (0.d0,0.d0) ijkb0 = 0 do nt=1,ntyp if (upf(nt)%tvanp) then do na=1,nat if(ityp(na).eq.nt) then do ii=1,nkb do jh=1,nh(nt) jkb=ijkb0 + jh do ih=1,nh(nt) ikb = ijkb0 + ih ! BB_(ii,jkb) = BB_(ii,jkb) - ps(ii,jkb)*qq(ih,jh,nt) ! this seems false BB_(ii,jkb) = BB_(ii,jkb) - ps(ii,ikb)*qq(ih,jh,nt) ! modified by CG enddo enddo enddo ijkb0 = ijkb0+nh(nt) endif enddo else DO na = 1, nat IF ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt) END DO endif enddo deallocate(ps) endif ! call calbec ( lda, vkb, psi, becp ) ! erreur ici ? call calbec ( n, vkb, psi, becp%k ) ! ALLOCATE( ps( nkb, m ) ) ps(:,:) = (0.d0,0.d0) ! do ibnd=1,m do jkb=1,nkb do ii=1,nkb ps(jkb,ibnd) = ps(jkb,ibnd)+BB_(jkb,ii)*becp%k(ii,ibnd) enddo enddo enddo ! ! CALL zgemm( 'N', 'N', n, m, nkb, (1.D0, 0.D0), vkb, & lda, ps, nkb, (1.D0, 0.D0), spsi, lda ) ! CALL zcopy( lda * m, psi, 1, spsi, 1 ) ! remove this !!! DEALLOCATE( ps ) ! RETURN ! END SUBROUTINE sm1_psi_k ! END subroutine sm1_psi ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! subroutine dinv_matrix(M,N) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! USE kinds, ONLY : DP implicit none integer :: N ! matrix dimension real(kind=dp), dimension(0:N-1,0:N-1) :: M ! MAtrix to be inverted real(kind=dp), dimension(:), allocatable :: work integer, dimension(:), allocatable :: ipiv integer :: i,lwork,info integer, save :: lworkfact data lworkfact /64/ lwork = lworkfact*N allocate(ipiv(0:N-1)) allocate(work(1:lwork)) ! Factorize Matrix M call dgetrf( N, N, M, N, ipiv, info ) if (info.ne.0) then call errore('dinv_matrix','error in dgetrf',info) endif ! Invert Matrix call dgetri( N, M, N, ipiv, work, lwork, info ) if (info.ne.0) then call errore('dinv_matrix','error in dgetri',info) else lworkfact = int(work(1)/N) endif deallocate(work) deallocate(ipiv) end subroutine dinv_matrix !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! subroutine zinv_matrix(M,N) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! USE kinds, ONLY : DP implicit none integer :: N ! matrix dimension complex(kind=dp), dimension(0:N-1,0:N-1) :: M ! MAtrix to be inverted complex(kind=dp), dimension(:), allocatable :: work integer, dimension(:), allocatable :: ipiv integer :: i,lwork,info integer, save :: lworkfact data lworkfact /64/ lwork = lworkfact*N allocate(ipiv(0:N-1)) allocate(work(1:lwork)) ! Factorize Matrix M call zgetrf( N, N, M, N, ipiv, info ) if (info.ne.0) then call errore('zinv_matrix','error in zgetrf',info) endif ! Invert Matrix call zgetri( N, M, N, ipiv, work, lwork, info ) if (info.ne.0) then call errore('zinv_matrix','error in zgetri',info) else lworkfact = int(work(1)/N) endif deallocate(work) deallocate(ipiv) end subroutine zinv_matrix ! ! Copyright (C) 2002-2005 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 pw_gemm( sum_over_nodes, na, nb, n, a, lda, b, ldb, c, ldc ) !---------------------------------------------------------------------------- ! ! ... matrix times matrix with summation index running on G-vectors or PWs ! ... c(ij)=real(a(ik)*b(kj)) using half G vectors or half PWs ! ! ccalbec( nkb, npwx, npw, nbnd, vkb, psi, bec ) => ! pw_gemm( 'Y', nkb, nbnd, npw, vkb, npwx, psi, npwx, bec, nkb ) ! ! USE kinds, ONLY : DP USE gvect, ONLY : gstart USE mp, only : mp_sum ! CG USE mp_global, ONLY : intra_pool_comm ! CG ! IMPLICIT NONE ! ! ... input ! CHARACTER(LEN=1) :: sum_over_nodes INTEGER :: na, nb, n, lda, ldb, ldc COMPLEX(DP) :: a(lda,na), b(ldb,nb) ! ! ... output ! REAL(DP) :: c(ldc,nb) ! ! IF ( na == 0 .OR. nb == 0 ) RETURN ! CALL start_clock( 'pw_gemm' ) ! IF ( nb == 1 ) THEN ! CALL dgemv( 'C', 2*n, na, 2.D0, a, 2*lda, b, 1, 0.D0, c, 1 ) ! IF ( gstart == 2 ) c(:,1) = c(:,1) - a(1,:) * b(1,1) ! ELSE ! CALL dgemm( 'C', 'N', na, nb, 2*n, 2.D0, a, 2*lda, b, 2*ldb, 0.D0, c, ldc ) ! IF ( gstart == 2 ) & CALL DGER( na, nb, -1.D0, a, 2*lda, b, 2*ldb, c, ldc ) ! END IF ! !******** IF ( sum_over_nodes == 'y' .OR. & !******** sum_over_nodes == 'Y' ) CALL reduce( ldc*nb, c ) IF ( sum_over_nodes == 'y' .OR. & sum_over_nodes == 'Y' ) CALL mp_sum( c, intra_pool_comm ) !CG ! CALL stop_clock( 'pw_gemm' ) ! RETURN ! END SUBROUTINE pw_gemm XSpectra/src/ipoolscatter.f900000644000700200004540000000401212053145630015421 0ustar marsamoscm! ! Copyright (C) 2009-2010 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 ipoolscatter( nsize, nkstot, f_in, nks, f_out ) !---------------------------------------------------------------------------- ! ! ... This routine scatters a quantity ( typically the eigenvalues ) ! ... among the pools. ! ... On input, f_in is required only on the first node of the first ! pool. ! ... f_in and f_out may coincide. ! ... Not a smart implementation! ! USE kinds, ONLY : DP USE mp_global, ONLY : intra_pool_comm, inter_pool_comm, & my_pool_id, npool, me_pool, root_pool, kunit USE mp, ONLY : mp_bcast ! IMPLICIT NONE ! INTEGER :: nsize, nkstot, nks ! first dimension of vectors f_in and f_out ! number of k-points per pool ! total number of k-points INTEGER :: f_in(nsize,nkstot), f_out(nsize,nks) ! input ( contains values for all k-point ) ! output ( only for k-points of mypool ) ! #if defined (__MPI) ! INTEGER :: rest, nbase ! the rest of the integer division nkstot / npo ! the position in the original list ! ! ! ... copy from the first node of the first pool ! ... to the first node of all the other pools ! IF ( me_pool == root_pool ) & CALL mp_bcast( f_in, root_pool, inter_pool_comm ) ! ! ... distribute the vector on the first node of each pool ! rest = nkstot / kunit - ( nkstot / kunit / npool ) * npool ! nbase = nks * my_pool_id ! IF ( ( my_pool_id + 1 ) > rest ) nbase = nbase + rest * kunit ! f_out(:,1:nks) = f_in(:,(nbase+1):(nbase+nks)) ! ! ... copy from the first node of every pool ! ... to the other nodes of every pool ! CALL mp_bcast( f_out, root_pool, intra_pool_comm ) ! #endif ! RETURN ! END SUBROUTINE ipoolscatter XSpectra/Doc/0000755000700200004540000000000012053440276012316 5ustar marsamoscmXSpectra/Doc/INPUT_XSPECTRA0000644000700200004540000003060612053145630014452 0ustar marsamoscmXSPECTRA --------- by C. Gougoussis, M. Calandra, A. Seitsonen and F. Mauri The theoretical approach on which XSpectra is based was described in: Christos Gougoussis, Matteo Calandra, Ari P. Seitsonen, Francesco Mauri, "First principles calculations of X-ray absorption in an ultrasoft pseudopotentials scheme: from $\alpha$-quartz to high-T$_c$ compounds", Phys. Rev. B 80, 075102 (2009) you should cite this work in all publications using this software. If you use only Norm Conserving pseudopotentials, you should also cite the following publication: M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri "X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and αalpha-quartz" Phys. Rev. B 66, 195107 (2002) The implementation of the DFT+U approximation and its application to K-edge XAS in NiO was performed in: C. Gougoussis, M. Calandra, A. Seitsonen, Ch. Brouder, A. Shukla, F. Mauri " Intrinsic charge transfer gap in NiO from Ni K -edge x-ray absorption spectroscopy", Phys. Rev. B 79, 045118 (2009) Finally you should cite properly the Quantum ESPRESSO distribution. ----------------------------------------------------------------------- XSpectra is a post-processing tools that relies on the output (the charge density) of the PWscf code (pw.x). Thus a scf calculation needs to be done before running xspectra.x. To simulate core-hole effects, a pseudopotential with a hole in the s state (1s for K-edges, 2s for L1-edges,...) needs to be generated for the absorbing atom. Some of these pseudopotentials are available in the Xspectra examples directory, some others are available on the pseudopotential web-page at www.quantum-espresso.org/ with the label "*star1s*_gipaw*" for K-edges, "*star2s*_gipaw*" for L1-edges and so on. The self-consistent calculation is then performed on a supercell including the absorbing atom. The size of the supercell needs to be verified from system to system, since fairly large supercells are necessary for convergence. If core-hole effects need not to be taken into account then a calculation on a single cell with a standard pseudopotential (i.e. without the core-hole) is enough. Since xspectra.x uses GIPAW reconstruction of the all electron wavefunction the pseudopotential needs to contain information about GIPAW reconstruction. There is no limit to the number of GIPAW projector that can be included. Note however that two projectors are typically enough to obtain XAS spectra converged up to 30-40 eV from the Fermi level. The use of a single projector is discouraged, particularly when semicore states are present. If more then two projectors are used, linear independence of the projectors should be explicitly verified (verbosity='high'). Once the scf charge density has been obtained, the xspectra.x code can be used as a post-processing tool. Note that the X-ray absorption spectra can be calculated on a larger mesh, different from that used in the PWscf scf run. Convergence need to be tested also for this second mesh. Xspectra calculates then the XAS dipolar or quadrupolar contributions using the lanczos method and the continued fraction. This approach does not require the explicit calculation of empty states and it is consequently very fast (only the charge density is needed). The code needs the 1s radial core wavefunction (for the 1s state in the absence of a core-hole) in input. This wavefunction is included in the pseudo and can be extracted using the script upf2plotcore.sh in the directory ~/espresso/XSpectra/tools/ . Note that this script works only for UPF version 1. This is necessary to calculate the XAS matrix element. The output spectrum can be separated in its spin-up and spin-down polarizations. DFT+U calculations and collinear magnetism are possible. Ultrasoft pseudopotentials are allowed. Soon K-edge XMCD will be included in the package. -------------------------------------------------------------------------- ======================================================================= NAMELIST / input_xspectra / calculation character (len=8) DEFAULT='' 'xanes_dipole', Perform dipolar calculation 'xanes_quadrupole', Perform quadrupolar calculation 'fermi_level', calculate the Fermi level of the SCF run (xreadwf=.true. must be set in this case) 'hpsi', Perform the test H*psi=E*Psi (debug option) prefix character (len=256) prefix of the pwscf output files outdir character (len=256) DEFAULT='./' directory tmp_dir or where the pwscf output files are stored verbosity character (len=4) DEFAULT='low' 'high', it checks linear dependence of PAW projectors and write details about the projectors. Note that GIPAW already perform a check on the linear dependence of the projectors even without this option. xiabs integer DEFAULT=1 type of the absorbing atom, (position in pwscf input) xkvec(1:3) real(DP) DEFAULT=(1.0,0.0,0.0) coordinates of the x-ray momentum k xepsilon(1:3) real(DP) DEFAULT=(1.0,0.0,0.0) coordinates of the incident x-ray polarization vector xcoordcrys logical DEFAULT=.true. .true. to use crystal coordinates for k and epsilon ef_r real(DP) DEFAULT=0.0 Fermi energy in Rydberg. This value combined with the option cut_occupied_states can be used to exclude the occupied states in a smooth way from the final plot. xonly_plot logical DEFAULT=.false. .false. the continued fraction is calculated for each k-point and at the end written on the save file .true. uses a previously calculated continued fraction (x_save_file) to re-plot the spectrum with different parameters (linewidth, different ef_r, etc. etc.) xread_wf logical DEFAULT=.false. .true. to read the wave functions of PWscf output x_save_file character (len=256) DEFAULT=xanes.sav save file where results of the Lanczos calculation are written (a,b vectors, etc. etc.). If xonly_plot=.true., the x_save_file is only read to get the a, b vectors and other lanczos parameters calculated in a previous run xniter integer DEFAULT=2000 maximum number of iterations for lanczos. The maximum number of iterations allowed must be lower than the number of vectors in the Hilbert space (i.e. the number of plane waves) xcheck_conv integer DEFAULT=50 number of iterations between 2 convergence tests show_status logical DEFAULT=.false. show the status of the code U_projection_type character(len=16) DEFAULT='atomic' type of projection for DFT+U calculations (see the PWscf input file for more info) wf_collect logical DEFAULT=.false. must be true if wf_collect is enabled in the scf calculation xerror real(DP) DEFAULT=0.01 convergence threshold for lanczos calculation (eV) restart_mode character (len=32) DEFAULT='from_scratch' 'restart' if you want to restart from a .sav file where a and b coefficients for an incomplete continued fraction are stored. time_limit integer DEFAULT=1.d8 time in seconds before stopping (for the calculation of the continued fraction). Resume with restart_mode =============================================================================== NAMELIST / plot / xnepoint integer DEFAULT=1000 number of energy points in the plot of the XAS spectrum xgamma real(DP) DEFAULT=0.1 linewidth to be used in the spectrum (eV) xemax real(DP) DEFAULT=10.0 maximum energy in eV for the plot of the XAS spectrum xemin real(DP) DEFAULT=0.0 minimum energy in eV for the plot of the XAS spectrum cut_occ_states logical DEFAULT=.false. .false. the occupied states are visualized .true. the occupied states are smoothly cut from the plot terminator logical DEFAULT=.false. .true. to use the terminator function for the continued fraction .false. no terminator is used. gamma_mode character (len=256) DEFAULT='constant' 'constant' a constant linewidth is used for the XAS spectrum. 'variable' a two step linewidth is used for the linewidth of the XAS spectrum. In this case the linewidth is constant and equal to gamma_value(1) from xemin to gamma_energy(1), constant and equal to gamma_value(2) from gamma_energy(2) to xemax and goes linearly from gamma_energy(1) to gamma_energy(2) 'file' more exotic choices can be read from a file (gamma_file). gamma_file character (LEN=256) DEFAULT='gamma.dat' file used for non-constant gamma, in case gamma_mode='file'. The file should be of the format energy1 gamma1 energy2 gamma2 where at energy1 the linewidth is gamma1. Then the values are connected by lines. gamma_energy(1:2) real(DP) energy values of the 2 points of reference for variable gamma in case gamma_mode='variable' gamma_value(1:2) real(DP) gamma values of the 2 points of reference for variable gamma in case gamma_mode='variable' ============================================================================== NAMELIST / pseudos / filecore, character (len=256) core wavefunction file r_paw(1:...) real(DP) DEFAULT=1.5*rc paw radii to be used in paw reconstruction. A good choice to avoid linearly dependent projectors is 3*r_pseudo/2 or grater. ============================================================================== In order to cut the occupied states, the program performs an integration over the variable t in ] 0, infinity [. For more details see ref. Ch. Brouder, M. Alouani, K. H. Bennemann, Phys. Rev. B 54 (1996) p.7334-49. The integration is done with t going in two opposite directions, from the start value cut_startt. So, the integration is done over ]cut_tinf,cut_startt] at least with step cut_stepl, and over [cut_startt,cut_tsup[ at least with step cut_stepu. There are two arrays of size cut_nmeml and cut_nmemu in order to save green functions values. There is an area near the fermi level f size cut_desmooth (in eV) where the cross section is interpolated in order to avoid a divergence. NAMELIST / cut_occ / cut_ierror real(DP) DEFAULT=1.d-7 convergence tolerance for one step in the integral cut_stepu real(DP) DEFAULT=1.d-2 integration initial step, upper side cut_stepl real(DP) DEFAULT=1.d-3 integration initial step, lower side cut_startt real(DP) DEFAULT=1.d0 integration start value of the t variable cut_tinf real(DP) DEFAULT=1.d-6 maximum value of the lower integration boundary cut_tsup real(DP) DEFAULT=100.d0 minimum value of the upper integration boundary cut_desmooth real(DP) DEFAULT=1.d-2 size of the interval near the fermi energy in which cross section is smoothed cut_nmemu integer DEFAULT=100000 size of the memory of the values of the green function, upper side cut_nmeml integer DEFAULT=100000 size of the memory of the values of the green function, lower side ================================================================================= XSpectra/README0000644000700200004540000000353012053145631012467 0ustar marsamoscm XSPECTRA : X-ray spectra calculation --------- by C. Gougoussis, M. Calandra, A. Seitsonen and F. Mauri The theoretical approach on which XSpectra is based was described in: Christos Gougoussis, Matteo Calandra, Ari P. Seitsonen, Francesco Mauri, "First principles calculations of X-ray absorption in an ultrasoft pseudopotentials scheme: from $\alpha$-quartz to high-T$_c$ compounds", Phys. Rev. B 80, 075102 (2009) you should cite this work in all publications using this software. If you use only Norm Conserving pseudopotentials, you should also cite the following publication: M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri "X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and αalpha -quartz" Phys. Rev. B 66, 195107 (2002) The implementation of the DFT+U approximation and its application to K-edge XAS in NiO was performed in: C. Gougoussis, M. Calandra, A. Seitsonen, Ch. Brouder, A. Shukla, F. Mauri " Intrinsic charge transfer gap in NiO from Ni K -edge x-ray absorption spectroscopy", Phys. Rev. B 79, 045118 (2009) Finally you should cite properly the Quantum Espresso package. ------------------------------------------------------------------------ For more information about XSpectra read doc/INPUT_XSPECTRA ------------------------------------------------------------------------ This module uses subroutines from PW with the general infrasturcture provided by Quantum Espresso. The directory XSpectra must reside immediately under the espresso directory for Makefiles to work. Standart compilation: Run "make xspectra" in espresso directory where XSpectra is a subdirectory Directory Structure: src : The source files doc : The documentation examples : tools : small programms and scripts 1) Plot core density for UPF pseudopotential format XSpectra/tools/0000755000700200004540000000000012053440276012751 5ustar marsamoscmXSpectra/tools/upf2plotcore.sh0000755000700200004540000000374212053145630015736 0ustar marsamoscm#!/bin/sh LANG=C cat $1 | awk ' # /Number of points in mesh/ { nris = $1 } /PP/ { val = 0 } //,/<\/PP_R>/ { if ( $1 != "" && $1 != "" ) { for ( i = 1; i <= NF; i++ ) { r[++val] = 1*$i } } } // { proj++ } //,/<\/PP_GIPAW_CORE_ORBITAL>/ { if ( $1 == "" ) { getline n[proj] = $1 l[proj] = $2 label[proj] = $5 next } if ( $1 != "" && $1 != "" ) { for ( i = 1; i <= NF; i++ ) { f[++val,proj] = $i } } } # # /mesh_size=/ { nris = $0 gsub ( "[ ]*mesh_size=\"", "", nris ) gsub ( "\"[ ]*$", "", nris ) } // { if ( $1 != "/ { st = $1; gsub ( "[0-9]*", "", st ) # if ( index( $0, "label=" ) != 0 && index( $0, "label=\"1S\"" ) == 0 ) { next } if ( index( $0, " n=\"" ) != 0 || index( $0, "^n=\"" ) != 0 ) { n[proj] = $0 gsub( "[a-z0-9A-Z=_.<> \"]*n=\"", "", n[proj] ) gsub( "[\">]*$", "", n[proj] ) n[proj] = int ( n[proj] + 1e-5 ) } if ( index( $0, " l=\"" ) != 0 || index( $0, "l=\"" ) == 1 ) { l[proj] = $0 gsub( "[a-z0-9A-Z=_.<> \"]*l=\"", "", l[proj] ) gsub( "[\">]*$", "", l[proj] ) l[proj] = int ( l[proj] + 1e-5 ) } if ( index( $0, ">" ) != 0 || index( $0, "<" ) != 0 ) { next } for ( i = 1; i <= NF; i++ ) { f[++val_wfc,proj] = $i } } # END { nprojs = proj printf "# number of core states %d = ", nprojs, " n,l = " for ( proj = 1; proj <= nprojs; proj++ ) { printf " %d %d; ", n[proj], l[proj] } printf "\n" for ( proj = 1; proj <= nprojs; proj++ ) { for ( ri = 1; ri <= nris; ri++ ) { print r[ri], f[ri,proj] } print "" } } '