Program PWSCF v.4.0.5 starts ... Today is 2Aug2009 at 22:17:58 Parallel version (MPI) Number of processors in use: 4 R & G space division: proc/pool = 4 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: card &IONS ignored Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored Warning: card / ignored Iterative solution of the eigenvalue problem a parallel distributed memory algorithm will be used, eigenstates matrixes will be distributed block like on ortho sub-group = 2* 2 procs Planes per process (thick) : nr3 = 28 npp = 7 ncplane =15876 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 7 3032 50820 7 3032 50820 886 8004 2 7 3031 50819 7 3031 50819 885 8003 3 7 3031 50819 7 3031 50819 887 8003 4 7 3031 50819 7 3031 50819 887 8003 tot 28 12125 203277 28 12125 203277 3545 32013 bravais-lattice index = 6 lattice parameter (a_0) = 53.6905 a.u. unit-cell volume = 31268.4243 (a.u.)^3 number of atoms/cell = 57 number of atomic types = 3 number of electrons = 158.00 number of Kohn-Sham states= 79 kinetic-energy cutoff = 13.2298 Ry charge density cutoff = 52.9190 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) celldm(1)= 53.690521 celldm(2)= 1.000000 celldm(3)= 0.202029 celldm(4)= 90.000000 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 0.202029 ) 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 4.949791 ) PseudoPot. # 1 for Ge read from file Ge.pbe-paw_kj.UPF 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 H.pbe-paw_kj.UPF 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 PseudoPot. # 3 for O read from file O.pbe-paw_kj.UPF Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1095 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 Ge 4.00 72.61000 Ge( 1.00) H 1.00 1.00794 H( 1.00) O 6.00 15.99940 O( 1.00) No symmetry! Cartesian axes site n. atom positions (a_0 units) 1 Ge tau( 1) = ( 0.4059589 0.3130433 0.1315168 ) 2 Ge tau( 2) = ( 0.5480849 0.3139742 0.1249766 ) 3 Ge tau( 3) = ( 0.4070641 0.4582095 0.1270847 ) 4 H tau( 4) = ( 0.4112309 0.2698779 0.1669106 ) 5 H tau( 5) = ( 0.3588236 0.3048731 0.1023564 ) 6 H tau( 6) = ( 0.5493556 0.2679141 0.1573045 ) 7 Ge tau( 7) = ( 0.6160189 0.6788191 0.0287575 ) 8 Ge tau( 8) = ( 0.4784786 0.6711906 0.0223742 ) 9 Ge tau( 9) = ( 0.6234291 0.5307189 0.0239005 ) 10 H tau( 10) = ( 0.6053263 0.7194407 0.0658198 ) 11 H tau( 11) = ( 0.6645038 0.6910177 0.2055879 ) 12 O tau( 12) = ( 0.4797152 0.7222773 0.0661969 ) 13 Ge tau( 13) = ( 0.6953255 0.3909596 0.1815524 ) 14 Ge tau( 14) = ( 0.6939357 0.5323339 0.1737204 ) 15 Ge tau( 15) = ( 0.5493355 0.3847192 0.1770931 ) 16 H tau( 16) = ( 0.7369917 0.3979663 0.0163530 ) 17 H tau( 17) = ( 0.7053912 0.3436091 0.1534471 ) 18 H tau( 18) = ( 0.7399262 0.5336166 0.0040615 ) 19 Ge tau( 19) = ( 0.3309291 0.5994859 0.0806667 ) 20 Ge tau( 20) = ( 0.3362212 0.4600170 0.0757422 ) 21 Ge tau( 21) = ( 0.4779885 0.6010672 0.0752378 ) 22 H tau( 22) = ( 0.2890032 0.5907560 0.1168949 ) 23 H tau( 23) = ( 0.3199446 0.6475050 0.0539994 ) 24 H tau( 24) = ( 0.2904903 0.4614188 0.1085795 ) 25 Ge tau( 25) = ( 0.6161811 0.3123456 0.0711868 ) 26 Ge tau( 26) = ( 0.4745033 0.3140784 0.0782995 ) 27 Ge tau( 27) = ( 0.6233969 0.4580082 0.0754580 ) 28 H tau( 28) = ( 0.6092865 0.2704719 0.0345457 ) 29 H tau( 29) = ( 0.6633013 0.3023027 0.0997136 ) 30 H tau( 30) = ( 0.4736296 0.2679177 0.0461690 ) 31 Ge tau( 31) = ( 0.4085594 0.6781466 0.1727524 ) 32 Ge tau( 32) = ( 0.5502665 0.6724720 0.1748833 ) 33 Ge tau( 33) = ( 0.4069960 0.5320578 0.1766466 ) 34 H tau( 34) = ( 0.4139832 0.7214682 0.1377996 ) 35 H tau( 35) = ( 0.3613409 0.6846932 0.0001591 ) 36 H tau( 36) = ( 0.5479643 0.7178771 0.1418964 ) 37 Ge tau( 37) = ( 0.3290931 0.3927902 0.0215733 ) 38 Ge tau( 38) = ( 0.3362715 0.5317573 0.0266431 ) 39 Ge tau( 39) = ( 0.4759487 0.3845547 0.0259081 ) 40 H tau( 40) = ( 0.2875627 0.4027854 0.1872914 ) 41 H tau( 41) = ( 0.3172778 0.3448037 0.0478509 ) 42 H tau( 42) = ( 0.2903284 0.5302896 0.1961060 ) 43 Ge tau( 43) = ( 0.6948427 0.6011762 0.1208543 ) 44 Ge tau( 44) = ( 0.6941083 0.4586703 0.1274386 ) 45 Ge tau( 45) = ( 0.5511719 0.6005930 0.1248434 ) 46 H tau( 46) = ( 0.7386068 0.5967227 0.0861457 ) 47 H tau( 47) = ( 0.7017355 0.6482293 0.1504891 ) 48 H tau( 48) = ( 0.7401051 0.4572157 0.0951326 ) 49 Ge tau( 49) = ( 0.4032902 0.3865488 0.1781356 ) 50 Ge tau( 50) = ( 0.6221854 0.6037529 0.0731154 ) 51 Ge tau( 51) = ( 0.6215721 0.3859986 0.0253041 ) 52 Ge tau( 52) = ( 0.4058695 0.6042639 0.1257984 ) 53 Ge tau( 53) = ( 0.5512055 0.4565770 0.1259251 ) 54 Ge tau( 54) = ( 0.4790954 0.5287792 0.0248472 ) 55 Ge tau( 55) = ( 0.5511408 0.5287301 0.1759904 ) 56 Ge tau( 56) = ( 0.4789277 0.4567349 0.0760614 ) 57 H tau( 57) = ( 0.4755804 0.7502445 0.0481721 ) number of k points= 3 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000 k( 2) = ( 0.0000000 0.0000000 1.2374477), wk = 1.0000000 k( 3) = ( 0.0000000 0.0000000 -2.4748955), wk = 0.5000000 G cutoff = 3864.0894 ( 203277 G-vectors) FFT grid: (126,126, 28) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.65 Mb ( 6346, 79) NL pseudopotentials 30.21 Mb ( 6346, 312) Each V/rho on FFT grid 1.70 Mb ( 111132) Each G-vector array 0.39 Mb ( 50820) G-vector shells 0.07 Mb ( 9347) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 30.60 Mb ( 6346, 316) Each subspace H/S matrix 1.52 Mb ( 316, 316) Each matrix 0.38 Mb ( 312, 79) Arrays for rho mixing 13.57 Mb ( 111132, 8) Check: negative/imaginary core charge= -0.000040 0.000000 The potential is recalculated from file : /Home8/ihpc/ihpcalam/GeNW-hysteresis/GeOH1.save/charge-density.dat negative rho (up, down): 0.102E+01 0.000E+00 Starting wfc are 156 atomic wfcs Checking if some PAW data can be deallocated... node 1, deallocated PAW data for type: 3 node 2, deallocated PAW data for type: 3 node 3, deallocated PAW data for type: 3 total cpu time spent up to now is 7.57 secs per-process dynamical memory: 155.8 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 6.33E-12, avg # of iterations = 14.7 total cpu time spent up to now is 97.05 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -24.4305 -14.5948 -14.1573 -14.1397 -13.5961 -13.5823 -13.3765 -12.9653 -12.9563 -12.5423 -12.5232 -12.4480 -12.0756 -11.9271 -11.6448 -11.6073 -11.5961 -11.5205 -11.3243 -11.3023 -10.9874 -10.8719 -10.8317 -10.5383 -10.5017 -10.1848 -10.0342 -9.6150 -9.3014 -9.0748 -8.9751 -7.9517 -7.9322 -7.0818 -7.0355 -7.0247 -7.0150 -6.9539 -6.8395 -6.7723 -6.7350 -6.5710 -6.5224 -6.4853 -6.4549 -6.4078 -6.3984 -6.3565 -6.3339 -6.2709 -6.0604 -5.9865 -5.9031 -5.8314 -5.7550 -5.7024 -5.5754 -5.5096 -5.4606 -5.4441 -5.4341 -5.4106 -5.3354 -5.3092 -5.1625 -5.0986 -4.9381 -4.8463 -4.7642 -4.7326 -4.4951 -4.4186 -4.3698 -4.2695 -4.1968 -3.7318 -3.6902 -3.6194 -3.4639 k = 0.0000 0.0000 1.2374 band energies (ev): -24.4277 -14.3687 -13.9601 -13.9376 -13.4794 -13.3971 -13.2539 -12.9982 -12.8587 -12.6058 -12.5964 -12.5834 -12.5165 -12.4923 -12.4034 -12.1643 -11.7713 -11.6587 -11.3309 -10.8290 -10.6754 -10.4878 -10.3603 -10.3031 -10.2455 -10.1159 -9.7584 -9.6990 -9.5489 -9.3054 -9.1234 -8.4330 -8.4015 -7.3964 -7.2410 -7.2034 -7.1330 -6.9840 -6.9156 -6.8495 -6.7833 -6.7349 -6.6147 -6.5445 -6.4513 -6.4280 -6.4032 -6.3123 -6.2626 -6.1897 -5.9262 -5.8359 -5.7764 -5.7006 -5.6125 -5.5741 -5.4955 -5.4099 -5.3750 -5.3142 -5.2846 -5.1868 -5.1254 -5.0727 -4.9328 -4.8934 -4.8175 -4.7446 -4.7127 -4.6200 -4.5497 -4.4300 -4.4102 -4.3080 -4.1513 -4.0540 -3.7227 -3.6849 -3.6301 k = 0.0000 0.0000-2.4749 band energies (ev): -24.4298 -13.7157 -13.7067 -13.4701 -13.4239 -13.3635 -13.3608 -13.0449 -13.0254 -13.0049 -12.9904 -12.9301 -12.9037 -12.5147 -12.5094 -12.1833 -12.1556 -11.4564 -11.4253 -10.7045 -10.5735 -10.4843 -10.2414 -10.1829 -10.1319 -9.8061 -9.7991 -9.4540 -9.3200 -9.3068 -9.2964 -8.9614 -8.4084 -8.3948 -7.4148 -7.3734 -7.2642 -7.2099 -6.8980 -6.8671 -6.7675 -6.6682 -6.6234 -6.5914 -6.5613 -6.4284 -6.3468 -6.2892 -6.2436 -6.1925 -5.9667 -5.8953 -5.7967 -5.6582 -5.5854 -5.5229 -5.4379 -5.2405 -5.1671 -5.1111 -5.0623 -4.9992 -4.9720 -4.8385 -4.7295 -4.7034 -4.6508 -4.6125 -4.5489 -4.3953 -4.3384 -4.3062 -4.2442 -4.2270 -4.1858 -4.1698 -4.1528 -4.0897 -3.8687 Writing output data file GeOH1.save PWSCF : 1m37.59s CPU time, 1m40.20s wall time init_run : 6.53s CPU electrons : 89.48s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 1.87s CPU Called by electrons: c_bands : 89.48s CPU v_of_rho : 0.18s CPU newd : 0.91s CPU Called by c_bands: init_us_2 : 0.06s CPU ( 3 calls, 0.020 s avg) cegterg : 80.68s CPU ( 3 calls, 26.893 s avg) Called by *egterg: h_psi : 43.60s CPU ( 50 calls, 0.872 s avg) s_psi : 9.20s CPU ( 50 calls, 0.184 s avg) g_psi : 0.70s CPU ( 44 calls, 0.016 s avg) cdiaghg : 6.73s CPU ( 47 calls, 0.143 s avg) Called by h_psi: add_vuspsi : 9.10s CPU ( 50 calls, 0.182 s avg) General routines calbec : 9.13s CPU ( 50 calls, 0.183 s avg) cft3s : 23.02s CPU ( 6952 calls, 0.003 s avg) davcio : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines fft_scatter : 4.84s CPU ( 6952 calls, 0.001 s avg) PAW routines PAW_pot : 1.67s CPU