I can't reproduce your problem P.
On Tue, 2014-01-14 at 11:38 -0600, Ning Shen wrote: > Hi, PWSCF maters, > > > I am running a test job with Germanane. The lattice information is > from > http://pubs.acs.org/doi/abs/10.1021/nn4009406 and I create a supercell > with it. > > > > I have tested with unitcell which works fine with attached input file > > > but has problem with supcercell with attached input and output for > details. > > > Simply speaking, force is Nan while ends properly with converged > optimization > > > negative rho (up, down): 0.823E+00 0.000E+00 > atom 1 type 1 force = NaN NaN > NaN > atom 2 type 2 force = NaN NaN > NaN > atom 3 type 1 force = NaN NaN > NaN > atom 4 type 2 force = NaN NaN > NaN > atom 5 type 1 force = NaN NaN > NaN > atom 6 type 2 force = NaN NaN > NaN > atom 7 type 1 force = NaN NaN > NaN > atom 8 type 2 force = NaN NaN > NaN > atom 9 type 1 force = NaN NaN > NaN > atom 10 type 2 force = NaN NaN > NaN > atom 11 type 1 force = NaN NaN > NaN > ... > atom 63 type 1 force = NaN NaN > NaN > atom 64 type 2 force = NaN NaN > NaN > > > Total force = NaN Total SCF correction = > 0.000074 > > > BFGS Geometry Optimization > > > bfgs converged in 1 scf cycles and 0 bfgs steps > (criteria: energy < 0.10E-05, force < 0.40E-03) > > > End of BFGS Geometry Optimization > > > The software info is : Program PWSCF v.5.0.2 (svn rev. 9656) > hardware is : Intel node system (https://www.xsede.org/tacc-stampede > > > I have tested with more k point, like 10 10 1 > or add nosym=true to input file but still the same error. > > > Can you please help me to see what went wrong? > > > Many thanks > > > Leo > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- Program PWSCF v.5.0.2 (svn rev. 10684) starts on 16Jan2014 at 7:16:24 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); 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 & OpenMP), running on 1024 processor cores Number of MPI processes: 256 Threads/MPI process: 4 R & G space division: proc/nbgrp/npool/nimage = 256 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card ION_DYNAMICS='BFGS' ignored Warning: card / ignored 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 Ge.pbe-kjpaw.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: ELPA distributed-memory algorithm (size of sub-group: 11* 11 procs) Found symmetry operation: I + ( -0.5000 0.2500 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 196 65 16 67340 12932 1680 Max 197 66 17 67363 13004 1707 Sum 50371 16807 4315 17242035 3318387 434545 bravais-lattice index = 4 lattice parameter (alat) = 30.6136 a.u. unit-cell volume = 46871.6798 (a.u.)^3 number of atoms/cell = 64 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 65.0000 Ry charge density cutoff = 780.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) celldm(1)= 30.613561 celldm(2)= 0.000000 celldm(3)= 1.886420 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.886420 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.530105 ) PseudoPot. # 1 for Ge read from file: /fermi/home/userexternal/pgiannoz/Tests/pseudo/Ge.pbe-kjpaw.UPF MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1207 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 H read from file: /fermi/home/userexternal/pgiannoz/Tests/pseudo/H.pbe-kjpaw.UPF MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.61000 Ge( 1.00) H 1.00 1.00794 H( 1.00) 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ge tau( 1) = ( 0.3750000 0.0721688 0.9224908 ) 2 H tau( 2) = ( 0.3750000 0.0721688 0.8226963 ) 3 Ge tau( 3) = ( -0.1250000 0.3608439 0.9639291 ) 4 H tau( 4) = ( -0.1250000 0.3608439 1.0637236 ) 5 Ge tau( 5) = ( 0.7500001 0.2886752 0.9224908 ) 6 H tau( 6) = ( 0.7500001 0.2886752 0.8226963 ) 7 Ge tau( 7) = ( 0.2500000 0.5773503 0.9639291 ) 8 H tau( 8) = ( 0.2500000 0.5773503 1.0637236 ) 9 Ge tau( 9) = ( 0.3750000 0.5051815 0.9224908 ) 10 H tau( 10) = ( 0.3750000 0.5051815 0.8226963 ) 11 Ge tau( 11) = ( -0.1250000 0.7938567 0.9639291 ) 12 H tau( 12) = ( -0.1250000 0.7938567 1.0637236 ) 13 Ge tau( 13) = ( 0.6250000 0.5051815 0.9224908 ) 14 H tau( 14) = ( 0.6250000 0.5051815 0.8226963 ) 15 Ge tau( 15) = ( 0.1250000 0.7938567 0.9639291 ) 16 H tau( 16) = ( 0.1250000 0.7938567 1.0637236 ) 17 Ge tau( 17) = ( 0.6250000 0.0721688 0.9224908 ) 18 H tau( 18) = ( 0.6250000 0.0721688 0.8226963 ) 19 Ge tau( 19) = ( 0.1250000 0.3608439 0.9639291 ) 20 H tau( 20) = ( 0.1250000 0.3608439 1.0637236 ) 21 Ge tau( 21) = ( 0.2500000 0.2886752 0.9224908 ) 22 H tau( 22) = ( 0.2500000 0.2886752 0.8226963 ) 23 Ge tau( 23) = ( -0.2500000 0.5773503 0.9639291 ) 24 H tau( 24) = ( -0.2500000 0.5773503 1.0637236 ) 25 Ge tau( 25) = ( 0.0000000 0.1443376 0.9639291 ) 26 H tau( 26) = ( 0.0000000 0.1443376 1.0637236 ) 27 Ge tau( 27) = ( 0.0000000 0.2886752 0.9224908 ) 28 H tau( 28) = ( 0.0000000 0.2886752 0.8226963 ) 29 Ge tau( 29) = ( 0.3750000 0.7938567 0.9639291 ) 30 H tau( 30) = ( 0.3750000 0.7938567 1.0637236 ) 31 Ge tau( 31) = ( 0.2500000 0.7216879 0.9224908 ) 32 H tau( 32) = ( 0.2500000 0.7216879 0.8226963 ) 33 Ge tau( 33) = ( -0.3750000 0.7938567 0.9639291 ) 34 H tau( 34) = ( -0.3750000 0.7938567 1.0637236 ) 35 Ge tau( 35) = ( -0.2500000 0.7216879 0.9224908 ) 36 H tau( 36) = ( -0.2500000 0.7216879 0.8226963 ) 37 Ge tau( 37) = ( 0.1250000 0.0721688 0.9224908 ) 38 H tau( 38) = ( 0.1250000 0.0721688 0.8226963 ) 39 Ge tau( 39) = ( 0.2500000 0.1443376 0.9639291 ) 40 H tau( 40) = ( 0.2500000 0.1443376 1.0637236 ) 41 Ge tau( 41) = ( 0.8750001 0.0721688 0.9224908 ) 42 H tau( 42) = ( 0.8750001 0.0721688 0.8226963 ) 43 Ge tau( 43) = ( 0.7500001 0.1443376 0.9639291 ) 44 H tau( 44) = ( 0.7500001 0.1443376 1.0637236 ) 45 Ge tau( 45) = ( 0.5000000 0.7216879 0.9224908 ) 46 H tau( 46) = ( 0.5000000 0.7216879 0.8226963 ) 47 Ge tau( 47) = ( 0.5000000 0.5773503 0.9639291 ) 48 H tau( 48) = ( 0.5000000 0.5773503 1.0637236 ) 49 Ge tau( 49) = ( 0.5000000 0.1443376 0.9639291 ) 50 H tau( 50) = ( 0.5000000 0.1443376 1.0637236 ) 51 Ge tau( 51) = ( 0.6250000 0.3608439 0.9639291 ) 52 H tau( 52) = ( 0.6250000 0.3608439 1.0637236 ) 53 Ge tau( 53) = ( 0.3750000 0.3608439 0.9639291 ) 54 H tau( 54) = ( 0.3750000 0.3608439 1.0637236 ) 55 Ge tau( 55) = ( 0.5000000 0.2886752 0.9224908 ) 56 H tau( 56) = ( 0.5000000 0.2886752 0.8226963 ) 57 Ge tau( 57) = ( -0.1250000 0.5051815 0.9224908 ) 58 H tau( 58) = ( -0.1250000 0.5051815 0.8226963 ) 59 Ge tau( 59) = ( 0.1250000 0.5051815 0.9224908 ) 60 H tau( 60) = ( 0.1250000 0.5051815 0.8226963 ) 61 Ge tau( 61) = ( 0.0000000 0.7216879 0.9224908 ) 62 H tau( 62) = ( 0.0000000 0.7216879 0.8226963 ) 63 Ge tau( 63) = ( 0.0000000 0.5773503 0.9639291 ) 64 H tau( 64) = ( 0.0000000 0.5773503 1.0637236 ) number of k points= 5 gaussian smearing, width (Ry)= 0.0001 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 k( 2) = ( 0.0000000 0.2309401 0.0000000), wk = 0.4800000 k( 3) = ( 0.0000000 0.4618802 0.0000000), wk = 0.4800000 k( 4) = ( 0.2000000 0.3464102 0.0000000), wk = 0.4800000 k( 5) = ( 0.2000000 0.5773503 0.0000000), wk = 0.4800000 Dense grid: 17242035 G-vectors FFT dimensions: ( 280, 280, 528) Smooth grid: 3318387 G-vectors FFT dimensions: ( 160, 160, 308) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.37 Mb ( 1616, 96) NL pseudopotentials 7.89 Mb ( 1616, 320) Each V/rho on FFT grid 3.59 Mb ( 235200) Each G-vector array 0.51 Mb ( 67355) G-vector shells 0.25 Mb ( 33063) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.94 Mb ( 1616, 768) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each <psi_i|beta_j> matrix 0.47 Mb ( 320, 96) Arrays for rho mixing 28.71 Mb ( 235200, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.329508 starting charge 159.97517, renormalised to 160.00000 negative rho (up, down): 3.296E-01 0.000E+00 Starting wfc are 160 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 157.4 secs per-process dynamical memory: 71.0 Mb Self-consistent Calculation iteration # 1 ecut= 65.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 negative rho (up, down): 5.857E-01 0.000E+00 total cpu time spent up to now is 190.6 secs total energy = -5288.43015724 Ry Harris-Foulkes estimate = -5289.08456001 Ry estimated scf accuracy < 2.00731577 Ry iteration # 2 ecut= 65.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 2.0 negative rho (up, down): 8.051E-01 0.000E+00 total cpu time spent up to now is 214.2 secs total energy = -5288.44028431 Ry Harris-Foulkes estimate = -5288.53822602 Ry estimated scf accuracy < 0.27270068 Ry iteration # 3 ecut= 65.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 6.8 negative rho (up, down): 8.495E-01 0.000E+00 total cpu time spent up to now is 246.4 secs total energy = -5288.46977555 Ry Harris-Foulkes estimate = -5288.47769027 Ry estimated scf accuracy < 0.01426895 Ry iteration # 4 ecut= 65.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.92E-06, avg # of iterations = 13.6 negative rho (up, down): 8.440E-01 0.000E+00 total cpu time spent up to now is 294.6 secs total energy = -5288.47309890 Ry Harris-Foulkes estimate = -5288.48057327 Ry estimated scf accuracy < 0.01709980 Ry iteration # 5 ecut= 65.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.92E-06, avg # of iterations = 2.2 negative rho (up, down): 8.342E-01 0.000E+00 total cpu time spent up to now is 320.6 secs total energy = -5288.47408959 Ry Harris-Foulkes estimate = -5288.47484459 Ry estimated scf accuracy < 0.00142112 Ry iteration # 6 ecut= 65.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.88E-07, avg # of iterations = 8.2 negative rho (up, down): 8.302E-01 0.000E+00 total cpu time spent up to now is 354.9 secs total energy = -5288.47438215 Ry Harris-Foulkes estimate = -5288.47438629 Ry estimated scf accuracy < 0.00001207 Ry iteration # 7 ecut= 65.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.54E-09, avg # of iterations = 3.4 negative rho (up, down): 8.240E-01 0.000E+00 total cpu time spent up to now is 387.9 secs total energy = -5288.47438983 Ry Harris-Foulkes estimate = -5288.47439143 Ry estimated scf accuracy < 0.00000587 Ry iteration # 8 ecut= 65.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.67E-09, avg # of iterations = 2.0 negative rho (up, down): 8.226E-01 0.000E+00 total cpu time spent up to now is 413.8 secs total energy = -5288.47438973 Ry Harris-Foulkes estimate = -5288.47439093 Ry estimated scf accuracy < 0.00000209 Ry iteration # 9 ecut= 65.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 2.0 negative rho (up, down): 8.229E-01 0.000E+00 total cpu time spent up to now is 440.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (414599 PWs) bands (ev): -15.0716 -14.4386 -14.4385 -14.4385 -14.4385 -14.4385 -14.4385 -13.2925 -13.2925 -13.2925 -13.2925 -13.2925 -13.2925 -13.1963 -13.1963 -13.1963 -11.5315 -11.5315 -11.5315 -11.2682 -11.2682 -11.2682 -11.2682 -11.2682 -11.2682 -10.0579 -10.0579 -10.0579 -10.0579 -10.0579 -10.0579 -9.7602 -7.3812 -7.3812 -7.3812 -7.1088 -7.1088 -7.1088 -7.1088 -7.1088 -7.1088 -6.9387 -6.9387 -6.9387 -6.9387 -6.9387 -6.9387 -6.8953 -6.8953 -6.8953 -6.8953 -6.8953 -6.8953 -6.4832 -6.4832 -6.4832 -6.3544 -6.3544 -6.3544 -6.3544 -6.3544 -6.3544 -6.2052 -6.2052 -6.2052 -6.2052 -6.2052 -6.2051 -6.1499 -5.5689 -5.5689 -5.5689 -4.9731 -4.9731 -4.9731 -4.9731 -4.9731 -4.9731 -4.0702 -4.0702 -2.9900 -2.0567 -2.0567 -2.0567 -1.7051 -1.7051 -1.7051 -1.7051 -1.7051 -1.7051 -0.1759 -0.0787 -0.0787 -0.0786 0.2106 0.2106 k = 0.0000 0.2309 0.0000 (414790 PWs) bands (ev): -15.0457 -14.6622 -14.5370 -14.5370 -14.2923 -14.2923 -14.1740 -13.5934 -13.5934 -13.3111 -13.2841 -13.2841 -13.2064 -13.2064 -12.9823 -12.9823 -11.6027 -11.6027 -11.5065 -11.5065 -11.3937 -11.2937 -11.2937 -10.9385 -10.9385 -10.3288 -10.1948 -10.1948 -9.9738 -9.9738 -9.8906 -9.7622 -7.3912 -7.3732 -7.3732 -7.2275 -7.1962 -7.1962 -7.1843 -7.1843 -7.1307 -7.1307 -7.0997 -7.0997 -6.9557 -6.9557 -6.7488 -6.7488 -6.7439 -6.7439 -6.6517 -6.6517 -6.4946 -6.4946 -6.4896 -6.4826 -6.4826 -6.4588 -6.3414 -6.3414 -6.2571 -6.2395 -6.2395 -6.1944 -6.1944 -6.1873 -6.1873 -6.1663 -6.1506 -5.6913 -5.6913 -5.5435 -5.1932 -5.1932 -5.1774 -4.9643 -4.9643 -4.7431 -4.5002 -4.1292 -2.5765 -2.0459 -1.8518 -1.8518 -1.8373 -1.5889 -1.5783 -1.5783 -1.4492 -1.4492 -0.1524 -0.0497 -0.0497 -0.0327 0.0446 0.0446 k = 0.0000 0.4619 0.0000 (414800 PWs) bands (ev): -14.9681 -14.8397 -14.5866 -14.5866 -14.1002 -14.1002 -13.8786 -13.8656 -13.8656 -13.5739 -13.2614 -13.2614 -13.2318 -13.2318 -12.7277 -12.7277 -11.8713 -11.8713 -11.4410 -11.4410 -11.3599 -11.3599 -11.0686 -10.6848 -10.6405 -10.6405 -10.3895 -10.3895 -9.9346 -9.9346 -9.8067 -9.7727 -7.4017 -7.3659 -7.3460 -7.3460 -7.2901 -7.2901 -7.2227 -7.2227 -7.2206 -7.2206 -7.1956 -7.1956 -6.8538 -6.8538 -6.6148 -6.6148 -6.5897 -6.5897 -6.5515 -6.5515 -6.4888 -6.4888 -6.4329 -6.4329 -6.3978 -6.3243 -6.3065 -6.3065 -6.2449 -6.2449 -6.2015 -6.2015 -6.1703 -6.1545 -5.9745 -5.9745 -5.9286 -5.9286 -5.8745 -5.5600 -5.5600 -5.4681 -5.3446 -5.1996 -5.0447 -5.0447 -4.5053 -4.2877 -2.0102 -1.9741 -1.9421 -1.6170 -1.3188 -1.3188 -1.1375 -1.1375 -0.9541 -0.9541 -0.6115 -0.6115 -0.5277 -0.5277 -0.0831 -0.0019 k = 0.2000 0.3464 0.0000 (414719 PWs) bands (ev): -14.9939 -14.7379 -14.7378 -14.3639 -14.3639 -14.0107 -14.0107 -13.8860 -13.5611 -13.5611 -13.4128 -13.4128 -13.1132 -13.0010 -13.0010 -12.6724 -11.9161 -11.6115 -11.6115 -11.5803 -11.2569 -11.2569 -11.0038 -11.0038 -10.6049 -10.5133 -10.5132 -10.1144 -10.1144 -9.8487 -9.8486 -9.7684 -7.3865 -7.3865 -7.3403 -7.3013 -7.3013 -7.2735 -7.2735 -7.2291 -7.2291 -7.2196 -7.1672 -6.9566 -6.9566 -6.9153 -6.7280 -6.7280 -6.6273 -6.5158 -6.5158 -6.5051 -6.4826 -6.4812 -6.4812 -6.4395 -6.4395 -6.3005 -6.3005 -6.2596 -6.2596 -6.2454 -6.2454 -6.1528 -6.1494 -6.1494 -6.1046 -6.1046 -6.0059 -5.9891 -5.6389 -5.6389 -5.3862 -5.3862 -5.3246 -5.3246 -5.0042 -4.7126 -4.7126 -4.2494 -2.1080 -1.8308 -1.8308 -1.6973 -1.6973 -1.3975 -1.3975 -1.3257 -1.0178 -1.0178 -0.5902 -0.5902 -0.1059 0.0190 0.0795 0.0799 k = 0.2000 0.5774 0.0000 (414812 PWs) bands (ev): -14.8909 -14.8909 -14.7632 -14.3879 -14.1454 -14.1454 -13.8051 -13.8051 -13.7067 -13.7067 -13.4991 -13.4991 -13.0434 -13.0434 -12.8658 -12.4613 -12.1281 -11.7596 -11.6114 -11.6114 -11.1183 -11.1183 -10.8905 -10.8905 -10.7411 -10.7411 -10.3247 -10.3247 -10.0878 -9.8361 -9.7904 -9.7904 -7.3794 -7.3794 -7.3491 -7.3491 -7.3140 -7.3140 -7.2944 -7.2943 -7.2727 -7.2477 -7.0987 -7.0987 -6.8862 -6.8320 -6.7185 -6.6612 -6.5790 -6.5402 -6.5402 -6.4430 -6.4430 -6.3772 -6.3772 -6.3719 -6.3719 -6.3434 -6.3434 -6.3358 -6.3358 -6.2559 -6.1748 -6.1606 -6.1606 -6.1274 -5.8853 -5.8853 -5.7464 -5.7464 -5.6970 -5.6970 -5.6325 -5.6325 -5.5361 -5.5361 -5.3954 -4.7409 -4.4616 -4.4616 -1.7818 -1.7818 -1.6132 -1.6132 -1.2921 -1.2921 -1.2336 -1.2336 -1.1744 -0.6092 -0.6092 -0.4670 -0.4298 -0.4298 -0.1481 -0.1045 the Fermi energy is -3.6086 ev ! total energy = -5288.47439024 Ry Harris-Foulkes estimate = -5288.47439021 Ry estimated scf accuracy < 0.00000004 Ry total all-electron energy = -134372.710530 Ry The total energy is the sum of the following terms: one-electron contribution = -2887.29003229 Ry hartree contribution = 1466.51818368 Ry xc contribution = -537.75412720 Ry ewald contribution = 1252.76140102 Ry one-center paw contrib. = -4582.70981545 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 8.229E-01 0.000E+00 atom 1 type 1 force = 0.00000139 0.00000153 -0.04354997 atom 2 type 2 force = -0.00000149 -0.00000067 0.02593348 atom 3 type 1 force = 0.00000063 0.00000197 0.04354997 atom 4 type 2 force = 0.00000017 -0.00000163 -0.02593348 atom 5 type 1 force = -0.00000202 0.00000044 -0.04354997 atom 6 type 2 force = 0.00000132 -0.00000096 0.02593348 atom 7 type 1 force = -0.00000202 -0.00000044 0.04354997 atom 8 type 2 force = 0.00000132 0.00000096 -0.02593348 atom 9 type 1 force = 0.00000063 -0.00000197 -0.04354997 atom 10 type 2 force = 0.00000017 0.00000163 0.02593348 atom 11 type 1 force = 0.00000139 -0.00000153 0.04354997 atom 12 type 2 force = -0.00000149 0.00000067 -0.02593348 atom 13 type 1 force = -0.00000063 -0.00000197 -0.04354997 atom 14 type 2 force = -0.00000017 0.00000163 0.02593348 atom 15 type 1 force = -0.00000139 -0.00000153 0.04354997 atom 16 type 2 force = 0.00000149 0.00000067 -0.02593348 atom 17 type 1 force = -0.00000139 0.00000153 -0.04354997 atom 18 type 2 force = 0.00000149 -0.00000067 0.02593348 atom 19 type 1 force = -0.00000063 0.00000197 0.04354997 atom 20 type 2 force = -0.00000017 -0.00000163 -0.02593348 atom 21 type 1 force = 0.00000202 0.00000044 -0.04354997 atom 22 type 2 force = -0.00000132 -0.00000096 0.02593348 atom 23 type 1 force = 0.00000202 -0.00000044 0.04354997 atom 24 type 2 force = -0.00000132 0.00000096 -0.02593348 atom 25 type 1 force = 0.00000000 0.00000386 0.04355199 atom 26 type 2 force = 0.00000000 -0.00000116 -0.02593360 atom 27 type 1 force = 0.00000000 0.00000198 -0.04354962 atom 28 type 2 force = 0.00000000 -0.00000197 0.02593330 atom 29 type 1 force = -0.00000334 -0.00000193 0.04355199 atom 30 type 2 force = 0.00000101 0.00000058 -0.02593360 atom 31 type 1 force = -0.00000172 -0.00000099 -0.04354962 atom 32 type 2 force = 0.00000171 0.00000099 0.02593330 atom 33 type 1 force = 0.00000334 -0.00000193 0.04355199 atom 34 type 2 force = -0.00000101 0.00000058 -0.02593360 atom 35 type 1 force = 0.00000172 -0.00000099 -0.04354962 atom 36 type 2 force = -0.00000171 0.00000099 0.02593330 atom 37 type 1 force = 0.00000334 0.00000193 -0.04355199 atom 38 type 2 force = -0.00000101 -0.00000058 0.02593360 atom 39 type 1 force = 0.00000172 0.00000099 0.04354962 atom 40 type 2 force = -0.00000171 -0.00000099 -0.02593330 atom 41 type 1 force = -0.00000334 0.00000193 -0.04355199 atom 42 type 2 force = 0.00000101 -0.00000058 0.02593360 atom 43 type 1 force = -0.00000172 0.00000099 0.04354962 atom 44 type 2 force = 0.00000171 -0.00000099 -0.02593330 atom 45 type 1 force = 0.00000000 -0.00000386 -0.04355199 atom 46 type 2 force = 0.00000000 0.00000116 0.02593360 atom 47 type 1 force = 0.00000000 -0.00000198 0.04354962 atom 48 type 2 force = 0.00000000 0.00000197 -0.02593330 atom 49 type 1 force = 0.00000000 -0.00000051 0.04354781 atom 50 type 2 force = 0.00000000 -0.00000032 -0.02593255 atom 51 type 1 force = 0.00000044 0.00000026 0.04354781 atom 52 type 2 force = 0.00000028 0.00000016 -0.02593255 atom 53 type 1 force = -0.00000044 0.00000026 0.04354781 atom 54 type 2 force = -0.00000028 0.00000016 -0.02593255 atom 55 type 1 force = 0.00000000 0.00000000 -0.04354934 atom 56 type 2 force = 0.00000000 0.00000000 0.02593298 atom 57 type 1 force = -0.00000044 -0.00000026 -0.04354781 atom 58 type 2 force = -0.00000028 -0.00000016 0.02593255 atom 59 type 1 force = 0.00000044 -0.00000026 -0.04354781 atom 60 type 2 force = 0.00000028 -0.00000016 0.02593255 atom 61 type 1 force = 0.00000000 0.00000051 -0.04354781 atom 62 type 2 force = 0.00000000 0.00000032 0.02593255 atom 63 type 1 force = 0.00000000 0.00000000 0.04354934 atom 64 type 2 force = 0.00000000 0.00000000 -0.02593298 Total force = 0.286726 Total SCF correction = 0.000128 Writing output data file SL_GeH.save init_run : 153.83s CPU 153.83s WALL ( 1 calls) electrons : 289.82s CPU 289.82s WALL ( 1 calls) forces : 42.42s CPU 42.42s WALL ( 1 calls) Called by init_run: wfcinit : 12.19s CPU 12.19s WALL ( 1 calls) potinit : 19.51s CPU 19.51s WALL ( 1 calls) Called by electrons: c_bands : 199.90s CPU 199.90s WALL ( 9 calls) sum_band : 37.69s CPU 37.69s WALL ( 9 calls) v_of_rho : 10.87s CPU 10.87s WALL ( 10 calls) newd : 36.69s CPU 36.69s WALL ( 10 calls) mix_rho : 0.71s CPU 0.71s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.61s CPU 1.61s WALL ( 100 calls) cegterg : 193.15s CPU 193.15s WALL ( 45 calls) Called by *egterg: h_psi : 130.45s CPU 130.45s WALL ( 262 calls) s_psi : 4.74s CPU 4.74s WALL ( 262 calls) g_psi : 3.90s CPU 3.90s WALL ( 212 calls) cdiaghg : 34.47s CPU 34.47s WALL ( 257 calls) Called by h_psi: add_vuspsi : 4.97s CPU 4.97s WALL ( 262 calls) General routines calbec : 6.04s CPU 6.04s WALL ( 312 calls) fft : 13.26s CPU 13.26s WALL ( 167 calls) ffts : 0.14s CPU 0.14s WALL ( 19 calls) fftw : 121.52s CPU 121.53s WALL ( 30098 calls) interpolate : 0.80s CPU 0.80s WALL ( 19 calls) davcio : 0.06s CPU 0.06s WALL ( 5 calls) Parallel routines fft_scatter : 42.17s CPU 42.17s WALL ( 30284 calls) PAW routines PAW_pot : 1.07s CPU 1.07s WALL ( 10 calls) PAW_symme : 0.01s CPU 0.01s WALL ( 19 calls) PWSCF : 8m18.45s CPU 8m18.45s WALL This run was terminated on: 7:24:42 16Jan2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=
