Dear all,I've tried to perform a calculation of PbF2 with QE-6.3 using the hybrid functional PBE0 together with spin-orbit coupling and the sg15-ONCP NCPPs. The calculation starts and ends without errors. However, inspecting the eigenvalues I cannot see any influence of the spin-orbit coupling. E.g. for the Gamma-Point:
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -19.4836 -19.4836 -18.9442 -18.9442 -11.4661 -11.4661 -11.4661 -11.4661 -8.9347 -8.9347 -8.8598 -8.8598 -8.8598 -8.8598 -0.4010 -0.4010 1.0062 1.0062 1.0062 1.0062 1.0504 1.0504 1.4205 1.4205 1.5548 1.5548 1.5548 1.5548At least for the lowest Pb d-semi core states I would expect to see an effect. Is exx+soc implemented in version 6.3?
Best regards, Malte -- Malte Sachs Anorganische Chemie, Fluorchemie Philipps-Universität Marburg Hans-Meerwein-Straße 4 35032 Marburg (Paketpost: 35043 Marburg) Tel.: +49 (0)6421 28 - 25 68 0 http://www.uni-marburg.de/fb15/ag-kraus/
&CONTROL calculation = 'scf' restart_mode = 'from_scratch' title = 'PbF2' prefix = 'PbF2' pseudo_dir = '/home/Sachsm/Promotion/Pseudos' wf_collect = .true. outdir = './outdir' / &SYSTEM ibrav = 2 a = 5.942 nat = 2 ntyp = 2 ecutwfc = 50 lspinorb = .true. noncolin = .true. occupations = 'fixed' input_dft = 'PBE0' exxdiv_treatment = 'gygi-baldereschi' x_gamma_extrapolation = .true. nqx1 = 1, nqx2 = 1, nqx3 = 1, space_group = 225, / &ELECTRONS conv_thr = 1.D-8 mixing_beta = 0.7 mixing_mode = 'plain' electron_maxstep = 100 mixing_ndim = 16 / ATOMIC_SPECIES F 18.998 F_ONCV_PBE_FR-1.0.upf Pb 207.2 Pb_ONCV_PBE_FR-1.0.upf ATOMIC_POSITIONS crystal_sg Pb 0.000000 0.000000 0.000000 F 0.25 0.25 0.25 K_POINTS (automatic) 2 2 2 0 0 0
Program PWSCF v.6.3MaX starts on 11Aug2018 at 21:16:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from scf.in 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used EXX: setup a grid of 3 q-points centered on each k-point (k+q)-points: 0.0000000 0.0000000 0.0000000 1 1 0.5000000 -0.5000000 0.5000000 2 1 0.0000000 -1.0000000 0.0000000 3 1 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 214 214 63 4215 4215 670 Max 215 215 64 4218 4218 673 Sum 859 859 253 16865 16865 2685 Title: PbF2 bravais-lattice index = 2 lattice parameter (alat) = 11.2288 a.u. unit-cell volume = 353.9440 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry cutoff for Fock operator = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 16 plain mixing Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Non magnetic calculation with spin-orbit celldm(1)= 11.228753 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 alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for F read from file: /home/Sachsm/Promotion/Pseudos/F_ONCV_PBE_FR-1.0.upf MD5 check sum: 4dc968c48e3dd4ccf5ddec55c4844428 Pseudo is Norm-conserving, Zval = 7.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 PseudoPot. # 2 for Pb read from file: /home/Sachsm/Promotion/Pseudos/Pb_ONCV_PBE_FR-1.0.upf MD5 check sum: 3c3dadfc5f2d0f3a7410c7b272e43149 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99800 F ( 1.00) Pb 14.00 207.20000 Pb( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 F tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) 3 F tau( 3) = ( -0.7500000 0.7500000 0.7500000 ) number of k points= 3 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000 k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000 Dense grid: 16865 G-vectors FFT dimensions: ( 36, 36, 36) Estimated max dynamical RAM per process > 73.90 MB Estimated total dynamical RAM > 295.60 MB Initial potential from superposition of free atoms starting charge 27.89374, renormalised to 28.00000 Starting wfcs are random total cpu time spent up to now is 1.2 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 4.4 secs total energy = -208.32252216 Ry Harris-Foulkes estimate = -208.56105105 Ry estimated scf accuracy < 0.32080216 Ry iteration # 2 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.0 total cpu time spent up to now is 5.8 secs total energy = -208.37993043 Ry Harris-Foulkes estimate = -208.54797277 Ry estimated scf accuracy < 0.34383556 Ry iteration # 3 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.3 total cpu time spent up to now is 7.1 secs total energy = -208.45713091 Ry Harris-Foulkes estimate = -208.45916005 Ry estimated scf accuracy < 0.00513334 Ry iteration # 4 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 2.7 total cpu time spent up to now is 8.5 secs total energy = -208.45830743 Ry Harris-Foulkes estimate = -208.45835869 Ry estimated scf accuracy < 0.00013662 Ry iteration # 5 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.88E-07, avg # of iterations = 2.3 total cpu time spent up to now is 9.7 secs total energy = -208.45832298 Ry Harris-Foulkes estimate = -208.45832692 Ry estimated scf accuracy < 0.00000964 Ry iteration # 6 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.44E-08, avg # of iterations = 2.7 total cpu time spent up to now is 11.2 secs total energy = -208.45832589 Ry Harris-Foulkes estimate = -208.45832624 Ry estimated scf accuracy < 0.00000110 Ry iteration # 7 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 12.4 secs total energy = -208.45832585 Ry Harris-Foulkes estimate = -208.45832596 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.72E-10, avg # of iterations = 2.3 total cpu time spent up to now is 13.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -15.4668 -15.4668 -14.8768 -14.8768 -10.1625 -10.1625 -10.1625 -10.1625 -7.6349 -7.6349 -7.5923 -7.5923 -7.5923 -7.5923 1.0961 1.0961 3.2230 3.2230 3.2230 3.2230 3.2281 3.2281 3.6240 3.6240 3.7867 3.7867 3.7867 3.7867 k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev): -15.1941 -15.1941 -15.1260 -15.1260 -10.1569 -10.1569 -10.0701 -10.0701 -7.6137 -7.6137 -7.5491 -7.5491 -7.4596 -7.4596 -0.1621 -0.1621 2.6488 2.6488 2.9514 2.9514 3.0958 3.0958 3.5516 3.5516 3.5684 3.5684 5.6466 5.6466 k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev): -15.2030 -15.2030 -15.0992 -15.0992 -10.1342 -10.1342 -10.0594 -10.0594 -7.5768 -7.5768 -7.5316 -7.5316 -7.4495 -7.4495 -0.6533 -0.6533 2.0782 2.0782 2.2219 2.2219 4.1176 4.1176 4.1218 4.1218 4.1769 4.1769 5.5616 5.5616 highest occupied level (ev): 5.6466 ! total energy = -208.45832590 Ry Harris-Foulkes estimate = -208.45832590 Ry estimated scf accuracy < 9.7E-10 Ry convergence has been achieved in 8 iterations Using ACE for calculation of exact exchange EXX grid: 16865 G-vectors FFT dimensions: ( 36, 36, 36) EXX: now go back to refine exchange calculation total cpu time spent up to now is 25.3 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.72E-10, avg # of iterations = 6.3 total cpu time spent up to now is 28.1 secs total energy = -207.89485146 Ry Harris-Foulkes estimate = -207.89652626 Ry estimated scf accuracy < 0.00213975 Ry iteration # 2 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.64E-06, avg # of iterations = 2.0 total cpu time spent up to now is 29.9 secs total energy = -207.89536914 Ry Harris-Foulkes estimate = -207.89578578 Ry estimated scf accuracy < 0.00065518 Ry iteration # 3 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 2.0 total cpu time spent up to now is 31.3 secs total energy = -207.89555016 Ry Harris-Foulkes estimate = -207.89556712 Ry estimated scf accuracy < 0.00003279 Ry iteration # 4 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 32.6 secs total energy = -207.89555697 Ry Harris-Foulkes estimate = -207.89555699 Ry estimated scf accuracy < 0.00000038 Ry iteration # 5 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 33.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -19.4963 -19.4963 -18.9574 -18.9574 -11.4519 -11.4519 -11.4519 -11.4519 -8.9213 -8.9213 -8.8456 -8.8456 -8.8456 -8.8456 -0.3905 -0.3905 0.9893 0.9893 0.9893 0.9893 1.0375 1.0375 1.4087 1.4087 1.5400 1.5400 1.5400 1.5400 k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev): -19.0992 -19.0992 -18.9858 -18.9858 -11.4943 -11.4943 -11.4090 -11.4090 -8.9236 -8.9236 -8.8487 -8.8487 -8.7548 -8.7548 -1.9774 -1.9774 0.5357 0.5357 0.8148 0.8148 0.9408 0.9408 1.4811 1.4811 1.5451 1.5451 3.8518 3.8518 k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev): -19.0791 -19.0791 -19.0085 -19.0085 -11.4635 -11.4635 -11.4079 -11.4079 -8.8738 -8.8738 -8.8382 -8.8382 -8.7509 -8.7509 -2.6377 -2.6377 -0.0221 -0.0221 0.0740 0.0740 1.8273 1.8273 2.1170 2.1170 2.2370 2.2370 3.6396 3.6396 highest occupied level (ev): 3.8518 ! total energy = -207.89555701 Ry Harris-Foulkes estimate = -207.89555701 Ry estimated scf accuracy < 7.4E-09 Ry convergence has been achieved in 5 iterations Using ACE for calculation of exact exchange total energy = -207.89593650 Ry Harris-Foulkes estimate = -207.89593650 Ry est. exchange err (dexx) = 0.00037948 Ry - averaged Fock potential = 14.02462208 Ry + Fock energy (ACE) = -7.01523932 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 44.3 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 4.3 total cpu time spent up to now is 46.4 secs total energy = -207.89596977 Ry Harris-Foulkes estimate = -207.89599710 Ry estimated scf accuracy < 0.00003454 Ry iteration # 2 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 48.0 secs total energy = -207.89597957 Ry Harris-Foulkes estimate = -207.89598986 Ry estimated scf accuracy < 0.00001772 Ry iteration # 3 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 49.3 secs total energy = -207.89598374 Ry Harris-Foulkes estimate = -207.89598379 Ry estimated scf accuracy < 0.00000015 Ry iteration # 4 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.48E-10, avg # of iterations = 2.0 total cpu time spent up to now is 50.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -19.4877 -19.4877 -18.9483 -18.9483 -11.4643 -11.4643 -11.4643 -11.4643 -8.9328 -8.9328 -8.8577 -8.8577 -8.8577 -8.8577 -0.4002 -0.4002 1.0023 1.0023 1.0023 1.0023 1.0483 1.0483 1.4180 1.4180 1.5509 1.5509 1.5509 1.5509 k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev): -19.0843 -19.0843 -18.9744 -18.9744 -11.5066 -11.5066 -11.4210 -11.4210 -8.9354 -8.9354 -8.8602 -8.8602 -8.7663 -8.7663 -1.9814 -1.9814 0.5449 0.5449 0.8309 0.8309 0.9577 0.9577 1.4980 1.4980 1.5614 1.5614 3.8509 3.8509 k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev): -19.0719 -19.0719 -18.9997 -18.9997 -11.4760 -11.4760 -11.4202 -11.4202 -8.8856 -8.8856 -8.8502 -8.8502 -8.7626 -8.7626 -2.6395 -2.6395 -0.0072 -0.0072 0.0901 0.0901 1.8297 1.8297 2.1307 2.1307 2.2502 2.2502 3.6366 3.6366 highest occupied level (ev): 3.8509 ! total energy = -207.89598377 Ry Harris-Foulkes estimate = -207.89598377 Ry estimated scf accuracy < 4.0E-09 Ry convergence has been achieved in 4 iterations Using ACE for calculation of exact exchange total energy = -207.89599179 Ry Harris-Foulkes estimate = -207.89599179 Ry est. exchange err (dexx) = 0.00000802 Ry - averaged Fock potential = 14.03182002 Ry + Fock energy (ACE) = -7.01658873 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 61.1 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.48E-10, avg # of iterations = 4.0 total cpu time spent up to now is 62.5 secs total energy = -207.89599309 Ry Harris-Foulkes estimate = -207.89599394 Ry estimated scf accuracy < 0.00000108 Ry iteration # 2 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.7 total cpu time spent up to now is 63.5 secs total energy = -207.89599342 Ry Harris-Foulkes estimate = -207.89599378 Ry estimated scf accuracy < 0.00000065 Ry iteration # 3 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 64.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -19.4847 -19.4847 -18.9452 -18.9452 -11.4660 -11.4660 -11.4660 -11.4660 -8.9345 -8.9345 -8.8595 -8.8595 -8.8595 -8.8595 -0.4010 -0.4010 1.0052 1.0052 1.0052 1.0052 1.0501 1.0501 1.4200 1.4200 1.5538 1.5538 1.5538 1.5538 k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev): -19.0802 -19.0802 -18.9710 -18.9710 -11.5084 -11.5084 -11.4225 -11.4225 -8.9372 -8.9372 -8.8619 -8.8619 -8.7679 -8.7679 -1.9819 -1.9819 0.5460 0.5460 0.8346 0.8346 0.9618 0.9618 1.5021 1.5021 1.5650 1.5650 3.8503 3.8503 k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev): -19.0693 -19.0693 -18.9969 -18.9969 -11.4778 -11.4778 -11.4218 -11.4218 -8.8873 -8.8873 -8.8519 -8.8519 -8.7642 -8.7642 -2.6392 -2.6392 -0.0044 -0.0044 0.0933 0.0933 1.8303 1.8303 2.1337 2.1337 2.2527 2.2527 3.6368 3.6368 highest occupied level (ev): 3.8503 ! total energy = -207.89599356 Ry Harris-Foulkes estimate = -207.89599356 Ry estimated scf accuracy < 2.6E-09 Ry convergence has been achieved in 3 iterations Using ACE for calculation of exact exchange total energy = -207.89599404 Ry Harris-Foulkes estimate = -207.89599404 Ry est. exchange err (dexx) = 0.00000048 Ry - averaged Fock potential = 14.03348156 Ry + Fock energy (ACE) = -7.01689332 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 74.5 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.3 total cpu time spent up to now is 76.6 secs total energy = -207.89599417 Ry Harris-Foulkes estimate = -207.89599420 Ry estimated scf accuracy < 0.00000004 Ry iteration # 2 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 2.7 total cpu time spent up to now is 78.4 secs total energy = -207.89599418 Ry Harris-Foulkes estimate = -207.89599420 Ry estimated scf accuracy < 0.00000003 Ry iteration # 3 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 79.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -19.4836 -19.4836 -18.9442 -18.9442 -11.4662 -11.4662 -11.4662 -11.4662 -8.9348 -8.9348 -8.8598 -8.8598 -8.8598 -8.8598 -0.4010 -0.4010 1.0061 1.0061 1.0061 1.0061 1.0506 1.0506 1.4206 1.4206 1.5548 1.5548 1.5548 1.5548 k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev): -19.0790 -19.0790 -18.9699 -18.9699 -11.5086 -11.5086 -11.4227 -11.4227 -8.9375 -8.9375 -8.8621 -8.8621 -8.7681 -8.7681 -1.9819 -1.9819 0.5462 0.5462 0.8358 0.8358 0.9630 0.9630 1.5034 1.5034 1.5662 1.5662 3.8500 3.8500 k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev): -19.0684 -19.0684 -18.9959 -18.9959 -11.4780 -11.4780 -11.4220 -11.4220 -8.8875 -8.8875 -8.8521 -8.8521 -8.7644 -8.7644 -2.6389 -2.6389 -0.0037 -0.0037 0.0942 0.0942 1.8308 1.8308 2.1347 2.1347 2.2534 2.2534 3.6371 3.6371 highest occupied level (ev): 3.8500 ! total energy = -207.89599419 Ry Harris-Foulkes estimate = -207.89599419 Ry estimated scf accuracy < 1.3E-10 Ry convergence has been achieved in 3 iterations Using ACE for calculation of exact exchange total energy = -207.89599424 Ry Harris-Foulkes estimate = -207.89599424 Ry est. exchange err (dexx) = 0.00000005 Ry - averaged Fock potential = 14.03384784 Ry + Fock energy (ACE) = -7.01695458 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 91.2 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.34E-11, avg # of iterations = 2.7 total cpu time spent up to now is 92.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -19.4836 -19.4836 -18.9442 -18.9442 -11.4661 -11.4661 -11.4661 -11.4661 -8.9347 -8.9347 -8.8598 -8.8598 -8.8598 -8.8598 -0.4010 -0.4010 1.0062 1.0062 1.0062 1.0062 1.0504 1.0504 1.4205 1.4205 1.5548 1.5548 1.5548 1.5548 k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev): -19.0789 -19.0789 -18.9699 -18.9699 -11.5086 -11.5086 -11.4226 -11.4226 -8.9375 -8.9375 -8.8621 -8.8621 -8.7681 -8.7681 -1.9820 -1.9820 0.5459 0.5459 0.8359 0.8359 0.9632 0.9632 1.5035 1.5035 1.5663 1.5663 3.8497 3.8497 k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev): -19.0684 -19.0684 -18.9959 -18.9959 -11.4779 -11.4779 -11.4219 -11.4219 -8.8875 -8.8875 -8.8521 -8.8521 -8.7644 -8.7644 -2.6389 -2.6389 -0.0037 -0.0037 0.0943 0.0943 1.8307 1.8307 2.1347 2.1347 2.2534 2.2534 3.6371 3.6371 highest occupied level (ev): 3.8497 ! total energy = -207.89599425 Ry Harris-Foulkes estimate = -207.89599426 Ry estimated scf accuracy < 2.7E-09 Ry convergence has been achieved in 1 iterations Using ACE for calculation of exact exchange !! total energy = -207.89599426 Ry Harris-Foulkes estimate = -207.89599426 Ry est. exchange err (dexx) = 7.1E-09 Ry - averaged Fock potential = 14.03393986 Ry + Fock energy (ACE) = -7.01698529 Ry EXX self-consistency reached Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure Message from routine stres: noncollinear stress + GGA not implemented Writing output data file PbF2.save/ init_run : 0.60s CPU 0.62s WALL ( 1 calls) electrons : 36.17s CPU 36.98s WALL ( 6 calls) forces : 0.38s CPU 0.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.34s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) hinit0 : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 30.94s CPU 31.47s WALL ( 25 calls) sum_band : 4.15s CPU 4.21s WALL ( 25 calls) v_of_rho : 0.75s CPU 0.77s WALL ( 26 calls) mix_rho : 0.28s CPU 0.32s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.24s WALL ( 156 calls) cegterg : 29.00s CPU 29.46s WALL ( 75 calls) Called by sum_band: Called by *egterg: h_psi : 24.81s CPU 25.20s WALL ( 287 calls) g_psi : 0.05s CPU 0.05s WALL ( 209 calls) cdiaghg : 1.39s CPU 1.35s WALL ( 266 calls) Called by h_psi: h_psi:pot : 24.05s CPU 24.41s WALL ( 287 calls) h_psi:calbec : 1.24s CPU 1.21s WALL ( 287 calls) vloc_psi : 21.76s CPU 22.10s WALL ( 287 calls) add_vuspsi : 1.05s CPU 1.09s WALL ( 287 calls) General routines calbec : 2.17s CPU 2.15s WALL ( 567 calls) fft : 0.44s CPU 0.46s WALL ( 316 calls) ffts : 0.14s CPU 0.14s WALL ( 100 calls) fftw : 23.93s CPU 24.23s WALL ( 29552 calls) fftc : 46.99s CPU 48.08s WALL ( 28224 calls) fftcw : 2.88s CPU 2.92s WALL ( 3024 calls) Parallel routines fft_scatt_xy : 3.48s CPU 4.19s WALL ( 61216 calls) fft_scatt_yz : 41.97s CPU 35.67s WALL ( 61216 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 5.20s CPU 5.28s WALL ( 6 calls) vexx : 57.31s CPU 59.16s WALL ( 18 calls) matcalc : 0.70s CPU 0.71s WALL ( 268 calls) aceupdate : 0.02s CPU 0.02s WALL ( 18 calls) vexxace : 0.95s CPU 0.97s WALL ( 217 calls) aceinit : 57.40s CPU 59.26s WALL ( 18 calls) PWSCF : 1m40.62s CPU 1m43.70s WALL This run was terminated on: 21:18: 6 11Aug2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=
<<attachment: malte_sachs.vcf>>
smime.p7s
Description: S/MIME Cryptographic Signature
_______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users