Program PWSCF v.5.1 starts on 6Nov2014 at 21:13:41 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), running on 1 processors Waiting for input... Reading input from standard input 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: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 4645 1629 429 274229 56803 7715 bravais-lattice index = 13 lattice parameter (alat) = 23.0698 a.u. unit-cell volume = 718.0264 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 176.00 number of Kohn-Sham states= 90 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 800.0000 Ry convergence threshold = 5.0E-12 mixing beta = 0.4000 number of iterations used = 10 TF mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) celldm(1)= 23.069777 celldm(2)= 0.248280 celldm(3)= 0.471085 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 -0.235542 ) a(2) = ( 0.000000 0.248280 0.000000 ) a(3) = ( 0.500000 0.000000 0.235542 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 -2.122761 ) b(2) = ( -0.000000 4.027714 0.000000 ) b(3) = ( 1.000000 -0.000000 2.122761 ) PseudoPot. # 1 for Ga read from file: /home/manu/espresso-5.1/pseudo/Ga.pbe-n-van.UPF MD5 check sum: c9a755f92899fce861e122f249cbad98 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 871 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for O read from file: /home/manu/espresso-5.1/pseudo/O.pbe-van_ak.UPF MD5 check sum: b3bd5b423a8218f475a9b6107bb6a37c Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) O 6.00 15.99400 O ( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( 0.5570000 0.2482798 -0.1658218 ) 2 Ga tau( 2) = ( 0.7630000 0.1241399 -0.0367446 ) 3 Ga tau( 3) = ( 0.4870000 0.2482798 -0.0810265 ) 4 Ga tau( 4) = ( 0.6930000 0.1241399 0.0480506 ) 5 Ga tau( 5) = ( 0.3070000 0.1241399 -0.0480506 ) 6 Ga tau( 6) = ( 0.5130000 0.2482798 0.0810265 ) 7 Ga tau( 7) = ( 0.2370000 0.1241399 0.0367446 ) 8 Ga tau( 8) = ( 0.4430000 0.2482798 0.1658218 ) 9 O tau( 9) = ( 0.6245000 0.1241399 -0.1750079 ) 10 O tau( 10) = ( 0.6330000 0.2482798 -0.0913904 ) 11 O tau( 11) = ( 0.8625000 0.2482798 0.0134259 ) 12 O tau( 12) = ( 0.6170000 0.1241399 -0.0263807 ) 13 O tau( 13) = ( 0.3875000 0.1241399 -0.1311970 ) 14 O tau( 14) = ( 0.3745000 0.2482798 -0.0572368 ) 15 O tau( 15) = ( 0.6255000 0.2482798 0.0572368 ) 16 O tau( 16) = ( 0.3830000 0.1241399 0.0263807 ) 17 O tau( 17) = ( 0.6125000 0.1241399 0.1311970 ) 18 O tau( 18) = ( 0.1375000 0.2482798 -0.0134259 ) 19 O tau( 19) = ( 0.3670000 0.2482798 0.0913904 ) 20 O tau( 20) = ( 0.3737000 0.1241399 0.1758559 ) number of k points= 8 gaussian smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 2) = ( 0.5000000 0.5000000 0.0000000), wk = 0.1117350 k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2697521 k( 4) = ( 0.5000000 0.0000000 0.5000000), wk = 0.2138846 k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2697521 k( 6) = ( 0.0000000 0.5000000 0.5000000), wk = 0.6512393 k( 7) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.2138846 k( 8) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.2697521 Dense grid: 274229 G-vectors FFT dimensions: ( 120, 54, 120) Smooth grid: 56803 G-vectors FFT dimensions: ( 72, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.79 Mb ( 7127, 90) NL pseudopotentials 26.10 Mb ( 7127, 240) Each V/rho on FFT grid 11.87 Mb ( 777600) Each G-vector array 2.09 Mb ( 274229) G-vector shells 0.28 Mb ( 36072) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 39.15 Mb ( 7127, 360) Each subspace H/S matrix 1.98 Mb ( 360, 360) Each matrix 0.33 Mb ( 240, 90) Arrays for rho mixing 118.65 Mb ( 777600, 10) The initial density is read from file : /home/manu/espresso-5.1/bin/GaO_K/gafewband.save/charge-density.dat Starting wfc are 120 atomic wfcs total cpu time spent up to now is 46.0 secs per-process dynamical memory: 267.4 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 9.4 total cpu time spent up to now is 204.1 secs total energy = -1790.35104004 Ry Harris-Foulkes estimate = -1790.35158002 Ry estimated scf accuracy < 0.00241405 Ry iteration # 2 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 4.1 total cpu time spent up to now is 280.3 secs total energy = -1790.35127924 Ry Harris-Foulkes estimate = -1790.35141862 Ry estimated scf accuracy < 0.00097269 Ry iteration # 3 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.53E-07, avg # of iterations = 3.6 total cpu time spent up to now is 357.5 secs total energy = -1790.35127492 Ry Harris-Foulkes estimate = -1790.35134503 Ry estimated scf accuracy < 0.00019370 Ry iteration # 4 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 4.1 total cpu time spent up to now is 437.4 secs total energy = -1790.35130332 Ry Harris-Foulkes estimate = -1790.35130996 Ry estimated scf accuracy < 0.00005130 Ry iteration # 5 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 2.2 total cpu time spent up to now is 504.0 secs total energy = -1790.35130318 Ry Harris-Foulkes estimate = -1790.35130633 Ry estimated scf accuracy < 0.00001268 Ry iteration # 6 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 578.2 secs total energy = -1790.35130447 Ry Harris-Foulkes estimate = -1790.35130515 Ry estimated scf accuracy < 0.00000528 Ry iteration # 7 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 2.6 total cpu time spent up to now is 643.5 secs total energy = -1790.35130450 Ry Harris-Foulkes estimate = -1790.35130475 Ry estimated scf accuracy < 0.00000145 Ry iteration # 8 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 4.1 total cpu time spent up to now is 718.6 secs total energy = -1790.35130469 Ry Harris-Foulkes estimate = -1790.35130478 Ry estimated scf accuracy < 0.00000080 Ry iteration # 9 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.53E-10, avg # of iterations = 2.9 total cpu time spent up to now is 786.1 secs total energy = -1790.35130472 Ry Harris-Foulkes estimate = -1790.35130473 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.29E-11, avg # of iterations = 3.4 total cpu time spent up to now is 853.9 secs total energy = -1790.35130473 Ry Harris-Foulkes estimate = -1790.35130473 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 4.0 total cpu time spent up to now is 930.4 secs total energy = -1790.35130473 Ry Harris-Foulkes estimate = -1790.35130473 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 3.2 total cpu time spent up to now is 999.4 secs total energy = -1790.35130473 Ry Harris-Foulkes estimate = -1790.35130473 Ry estimated scf accuracy < 4.1E-09 Ry iteration # 13 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.31E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1071.4 secs total energy = -1790.35130473 Ry Harris-Foulkes estimate = -1790.35130473 Ry estimated scf accuracy < 3.8E-10 Ry iteration # 14 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.15E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1144.7 secs total energy = -1790.35130473 Ry Harris-Foulkes estimate = -1790.35130473 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 15 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.9 total cpu time spent up to now is 1212.0 secs total energy = -1790.35130473 Ry Harris-Foulkes estimate = -1790.35130473 Ry estimated scf accuracy < 3.7E-11 Ry iteration # 16 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1272.4 secs total energy = -1790.35130473 Ry Harris-Foulkes estimate = -1790.35130473 Ry estimated scf accuracy < 1.5E-11 Ry iteration # 17 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1337.4 secs total energy = -1790.35130473 Ry Harris-Foulkes estimate = -1790.35130473 Ry estimated scf accuracy < 5.4E-12 Ry iteration # 18 ecut= 70.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1399.1 secs End of self-consistent calculation k = 0.0000 0.5000 0.0000 ( 7127 PWs) bands (ev): -5.8793 -4.9687 -2.9749 -2.4012 -2.2455 -1.9367 -0.9098 -0.2819 0.0060 0.3520 1.7421 1.9593 2.0925 2.4262 2.4340 2.4598 2.7209 2.7895 3.0363 3.0637 3.2509 3.4507 4.5415 4.5636 4.6548 4.7861 4.8621 5.0384 5.4468 5.4686 5.7053 5.7437 5.8512 5.9786 6.1412 6.1685 6.3154 6.3314 6.6224 6.7653 6.8054 6.8796 6.9323 7.2407 7.2637 7.3971 7.9749 8.9274 9.5313 9.7854 9.9757 10.0772 10.5562 12.4959 12.9867 13.3303 13.6078 13.6665 13.9316 14.1841 14.2076 14.2859 14.6394 15.4748 16.9873 17.3429 17.9788 18.0483 18.1384 18.8671 19.2463 19.4626 19.6679 19.6853 19.9112 20.1080 20.3877 20.5744 21.4049 22.8749 23.0703 24.0892 24.1420 24.2346 24.2791 24.7064 24.7741 25.1999 26.0174 26.1484 k = 0.5000 0.5000 0.0000 ( 7115 PWs) bands (ev): -5.7673 -5.1298 -2.9195 -2.5354 -2.1635 -1.9655 -0.7963 -0.3570 0.1825 0.5124 1.2063 1.5987 2.3801 2.4431 2.4956 2.6747 2.7009 2.7628 2.9714 3.0504 3.4148 3.6871 4.3366 4.5839 4.6219 4.7463 4.8909 5.1728 5.2935 5.4209 5.6919 5.8647 5.9186 5.9457 6.1038 6.1654 6.2153 6.3560 6.5526 6.6502 6.9274 6.9343 7.0430 7.2072 7.2392 7.3303 8.4078 9.0912 9.4338 9.7520 9.9360 10.3040 10.3445 11.5841 12.4068 12.8042 13.1803 13.8437 13.9337 14.2637 14.4007 14.8995 15.2717 15.5160 17.3935 17.4152 18.0522 18.1063 18.5481 19.2026 19.3415 19.4866 19.5826 19.9970 20.0590 20.1568 20.3624 20.7377 21.1468 22.7904 22.8103 23.1624 23.5811 24.1204 24.1769 24.2147 24.2720 24.9767 26.3170 26.3906 k = 0.0000 0.0000 0.0000 ( 7091 PWs) bands (ev): -6.0487 -5.1324 -3.1058 -2.5414 -2.3592 -2.0444 -0.7566 -0.1735 0.0552 0.4584 1.8548 2.0533 2.4505 2.4631 2.4701 2.5057 2.7266 2.8037 3.0344 3.0890 3.3483 3.5848 4.1760 4.5986 4.6558 4.6988 4.9913 5.0325 5.4384 5.5900 5.6080 5.7802 5.8182 5.9331 6.1128 6.1929 6.3020 6.3218 6.6173 6.7161 6.7880 6.8131 6.9393 7.2114 7.2640 7.3956 7.7905 9.6015 10.0119 10.2317 10.2935 10.3824 10.8918 11.3179 12.3619 13.2025 13.3346 13.4705 13.8777 14.1757 14.4638 15.3864 15.4360 15.5004 16.0515 16.0916 16.3141 16.3670 17.6514 19.3534 19.8137 20.1107 20.3805 20.4795 20.5420 20.7984 21.4689 21.5168 21.7678 22.8175 22.9792 23.0048 23.2548 23.3416 23.5287 24.6635 24.8583 25.1064 25.2245 26.1471 k = 0.5000 0.0000 0.5000 ( 7105 PWs) bands (ev): -5.8803 -5.1983 -3.6310 -2.9867 -1.8551 -1.4665 -0.6056 -0.3858 -0.0053 0.5462 1.7356 1.9059 2.3284 2.4621 2.5210 2.6639 2.7038 2.7302 2.7833 3.0906 3.3681 3.9299 4.2192 4.4974 4.7293 4.7583 5.0307 5.1250 5.4178 5.5346 5.6848 5.8427 5.8894 5.9932 6.0726 6.2244 6.2616 6.2847 6.5565 6.6731 6.8355 6.8589 6.9933 7.2297 7.3843 7.5605 8.0411 9.0214 9.8813 10.1693 10.3242 10.3594 10.5457 10.9840 11.7250 11.8600 13.0291 13.6149 13.7540 14.1998 14.9224 15.3270 15.6856 16.8974 16.8976 17.0838 17.1700 17.3958 18.0834 18.8827 19.1757 19.6843 19.9284 20.4378 20.6259 21.0026 21.4194 21.5537 21.7611 21.8512 21.9804 22.5098 22.9432 22.9555 24.5352 24.7330 24.7508 24.9238 25.7198 26.1243 k = 0.5000 0.5000 0.5000 ( 7107 PWs) bands (ev): -5.7135 -5.0361 -3.4834 -2.8402 -1.7618 -1.3853 -0.7434 -0.4762 -0.0564 0.4366 1.6241 1.7344 2.1247 2.4016 2.4889 2.5519 2.7159 2.7274 2.7749 3.0941 3.3458 3.7021 4.4250 4.4597 4.7125 4.8615 4.9250 5.1818 5.3974 5.5465 5.7292 5.8369 5.9167 5.9933 6.0630 6.1751 6.2936 6.3633 6.5867 6.6869 6.8254 6.9183 7.0037 7.2345 7.3861 7.5864 8.1869 8.8207 9.4050 9.6823 9.8876 10.0830 10.1248 11.0083 12.0101 13.2715 13.6634 13.9621 13.9996 14.1469 14.4162 14.5066 15.5020 16.9395 17.4150 17.4428 17.8617 18.3509 18.5389 18.6902 18.8115 19.2873 19.3774 19.9562 20.2920 20.3830 20.9580 21.7660 21.9311 22.1041 22.1613 22.6556 22.8450 22.8788 24.4458 24.8059 25.3479 25.5396 25.7249 26.1926 k = 0.0000 0.5000 0.5000 ( 7102 PWs) bands (ev): -5.7734 -4.9669 -3.3648 -2.9580 -1.6567 -1.5172 -0.8715 -0.3384 -0.0127 0.4042 1.4350 1.8603 2.3146 2.3910 2.4713 2.4804 2.7048 2.7203 2.7873 3.1204 3.4001 3.6104 4.5226 4.5428 4.6013 4.8307 4.8476 5.0662 5.4646 5.5556 5.7500 5.8959 5.9476 5.9955 6.0445 6.2127 6.2764 6.4307 6.5567 6.7722 6.7997 6.8526 6.9931 7.2879 7.3205 7.4981 7.9594 8.7736 9.4575 9.5105 9.8340 9.9187 10.1262 11.8303 12.3867 13.2035 13.6089 13.9061 14.0447 14.3009 14.4575 14.9289 15.8101 15.8854 17.3642 17.4666 17.5156 18.2358 18.5684 18.6578 18.6668 18.9849 19.2174 19.4369 19.9527 20.4079 21.0914 21.7827 21.9973 22.3293 22.3477 22.8108 22.8955 23.9767 24.3836 25.3648 25.4918 25.5943 25.7339 26.2223 k = 0.5000 0.0000-0.5000 ( 7105 PWs) bands (ev): -5.7955 -5.3333 -3.3509 -3.2551 -1.7830 -1.5904 -0.7362 -0.2619 0.4688 0.7774 0.8873 1.4965 2.5215 2.5696 2.6235 2.6406 2.6732 2.7123 2.8814 3.3592 3.6780 4.2071 4.2576 4.4634 4.6059 4.6310 4.8908 5.0836 5.2377 5.4485 5.5209 5.7829 5.9883 6.0871 6.1008 6.1192 6.3234 6.4404 6.4957 6.6169 6.9611 7.0119 7.1457 7.1727 7.2233 7.2806 8.3723 9.3214 9.4117 9.7429 10.0601 10.1568 10.5333 10.9832 11.8709 12.6277 12.8731 13.9192 14.2857 14.2898 14.4102 15.5635 15.7358 16.4688 16.9270 17.1356 17.1918 17.2397 18.7960 18.8246 19.1551 19.3635 19.5177 20.1120 20.3977 21.2179 21.4120 21.5776 21.7262 21.7452 22.0668 22.1574 22.8404 23.1259 24.7792 24.7826 24.8435 25.4767 25.8954 26.2225 k = 0.5000-0.5000-0.5000 ( 7107 PWs) bands (ev): -5.6289 -5.1713 -3.2002 -3.1119 -1.7047 -1.5060 -0.8406 -0.3448 0.3875 0.6574 0.7768 1.3407 2.3827 2.5118 2.5426 2.6068 2.7045 2.7446 2.8834 3.3250 3.5525 3.9001 4.0347 4.4375 4.7864 4.8200 4.9660 5.1110 5.2307 5.4776 5.5417 5.7659 6.0026 6.1184 6.1307 6.1486 6.2932 6.4619 6.5672 6.6768 6.9779 7.0333 7.1474 7.1669 7.2667 7.2830 8.5156 9.0618 9.3346 9.4576 9.4681 9.8658 10.0881 10.7303 12.5602 13.3093 13.7397 13.9415 14.1589 14.4309 14.5674 14.8995 15.1830 16.5124 17.3268 17.5714 18.1212 18.3322 18.5275 18.6883 18.8213 19.2665 19.4272 19.6002 19.7704 20.7527 20.8644 21.6994 21.8424 22.0382 22.1716 22.3875 22.7960 22.9315 24.7934 25.3790 25.4330 25.4926 25.7963 25.8416 the Fermi energy is 25.5964 ev ! total energy = -1790.35130473 Ry Harris-Foulkes estimate = -1790.35130473 Ry estimated scf accuracy < 5.3E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -533.00351035 Ry hartree contribution = 529.02200374 Ry xc contribution = -491.49492511 Ry ewald contribution = -1294.87469356 Ry smearing contrib. (-TS) = -0.00017945 Ry convergence has been achieved in 18 iterations Writing output data file gafewband.save init_run : 57.69s CPU 45.60s WALL ( 1 calls) electrons : 1929.63s CPU 1353.52s WALL ( 1 calls) Called by init_run: wfcinit : 37.55s CPU 25.11s WALL ( 1 calls) potinit : 1.45s CPU 1.63s WALL ( 1 calls) Called by electrons: c_bands : 1407.93s CPU 869.30s WALL ( 18 calls) sum_band : 323.08s CPU 285.63s WALL ( 18 calls) v_of_rho : 23.52s CPU 22.98s WALL ( 19 calls) newd : 181.25s CPU 181.72s WALL ( 19 calls) mix_rho : 2.95s CPU 2.76s WALL ( 18 calls) Called by c_bands: init_us_2 : 8.41s CPU 7.43s WALL ( 296 calls) cegterg : 1377.33s CPU 840.55s WALL ( 144 calls) Called by *egterg: h_psi : 875.46s CPU 635.10s WALL ( 653 calls) s_psi : 150.04s CPU 54.20s WALL ( 653 calls) g_psi : 3.96s CPU 3.53s WALL ( 501 calls) cdiaghg : 54.34s CPU 36.72s WALL ( 645 calls) Called by h_psi: add_vuspsi : 149.98s CPU 54.63s WALL ( 653 calls) General routines calbec : 194.45s CPU 73.49s WALL ( 797 calls) fft : 14.11s CPU 12.64s WALL ( 299 calls) ffts : 0.37s CPU 0.33s WALL ( 37 calls) fftw : 492.63s CPU 451.36s WALL ( 76318 calls) interpolate : 2.69s CPU 2.30s WALL ( 37 calls) davcio : 0.00s CPU 0.15s WALL ( 8 calls) Parallel routines fft_scatter : 59.90s CPU 46.19s WALL ( 76654 calls) PWSCF : 33m 7.63s CPU 23m19.92s WALL This run was terminated on: 21:37: 1 6Nov2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=