Program PWSCF v.5.1 starts on 10Nov2014 at 14: 7:23 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); 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 = 0.5000 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= 7 gaussian smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.5000000 0.0000000), wk = 0.3333333 k( 2) = ( 0.5000000 0.5000000 0.0000000), wk = 0.3333333 k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.3333333 k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.3333333 k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1666667 k( 6) = ( 0.0000000 0.5000000 0.5000000), wk = 0.3333333 k( 7) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.1666667 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/Ga2O3_bands/gallium.save/charge-density.dat Starting wfc are 120 atomic wfcs total cpu time spent up to now is 37.7 secs per-process dynamical memory: 257.4 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 9.4 total cpu time spent up to now is 169.6 secs total energy = -1790.28988355 Ry Harris-Foulkes estimate = -1790.43708196 Ry estimated scf accuracy < 0.60476503 Ry iteration # 2 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 4.3 total cpu time spent up to now is 230.6 secs total energy = -1790.33927992 Ry Harris-Foulkes estimate = -1790.37902216 Ry estimated scf accuracy < 0.17242066 Ry iteration # 3 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.80E-05, avg # of iterations = 4.1 total cpu time spent up to now is 295.8 secs total energy = -1790.35554699 Ry Harris-Foulkes estimate = -1790.36437013 Ry estimated scf accuracy < 0.04178905 Ry iteration # 4 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 3.9 total cpu time spent up to now is 353.5 secs total energy = -1790.35786524 Ry Harris-Foulkes estimate = -1790.35850847 Ry estimated scf accuracy < 0.00297462 Ry iteration # 5 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 4.1 total cpu time spent up to now is 416.4 secs total energy = -1790.35804758 Ry Harris-Foulkes estimate = -1790.35823484 Ry estimated scf accuracy < 0.00096275 Ry iteration # 6 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 3.1 total cpu time spent up to now is 471.6 secs total energy = -1790.35803819 Ry Harris-Foulkes estimate = -1790.35811632 Ry estimated scf accuracy < 0.00053851 Ry iteration # 7 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 2.3 total cpu time spent up to now is 525.4 secs total energy = -1790.35802765 Ry Harris-Foulkes estimate = -1790.35806258 Ry estimated scf accuracy < 0.00015220 Ry iteration # 8 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.65E-08, avg # of iterations = 4.0 total cpu time spent up to now is 585.3 secs total energy = -1790.35805163 Ry Harris-Foulkes estimate = -1790.35805853 Ry estimated scf accuracy < 0.00005127 Ry iteration # 9 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 3.7 total cpu time spent up to now is 641.4 secs total energy = -1790.35805400 Ry Harris-Foulkes estimate = -1790.35805486 Ry estimated scf accuracy < 0.00000395 Ry iteration # 10 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 4.1 total cpu time spent up to now is 708.8 secs total energy = -1790.35805506 Ry Harris-Foulkes estimate = -1790.35805550 Ry estimated scf accuracy < 0.00000388 Ry iteration # 11 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 1.9 total cpu time spent up to now is 762.0 secs total energy = -1790.35805503 Ry Harris-Foulkes estimate = -1790.35805517 Ry estimated scf accuracy < 0.00000107 Ry iteration # 12 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 3.9 total cpu time spent up to now is 819.9 secs total energy = -1790.35805514 Ry Harris-Foulkes estimate = -1790.35805514 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 4.0 total cpu time spent up to now is 881.4 secs total energy = -1790.35805515 Ry Harris-Foulkes estimate = -1790.35805515 Ry estimated scf accuracy < 7.8E-09 Ry iteration # 14 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.46E-12, avg # of iterations = 1.9 total cpu time spent up to now is 934.2 secs total energy = -1790.35805515 Ry Harris-Foulkes estimate = -1790.35805515 Ry estimated scf accuracy < 2.8E-09 Ry iteration # 15 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.57E-12, avg # of iterations = 4.0 total cpu time spent up to now is 993.2 secs total energy = -1790.35805515 Ry Harris-Foulkes estimate = -1790.35805515 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 16 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.62E-13, avg # of iterations = 3.9 total cpu time spent up to now is 1050.7 secs total energy = -1790.35805515 Ry Harris-Foulkes estimate = -1790.35805515 Ry estimated scf accuracy < 8.8E-11 Ry iteration # 17 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1102.7 secs total energy = -1790.35805515 Ry Harris-Foulkes estimate = -1790.35805515 Ry estimated scf accuracy < 1.9E-11 Ry iteration # 18 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1157.4 secs total energy = -1790.35805515 Ry Harris-Foulkes estimate = -1790.35805515 Ry estimated scf accuracy < 6.6E-12 Ry iteration # 19 ecut= 70.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1209.4 secs End of self-consistent calculation k = 0.0000 0.5000 0.0000 ( 7127 PWs) bands (ev): -5.8965 -4.9859 -3.0001 -2.4253 -2.2863 -1.9759 -0.9276 -0.3035 -0.0066 0.3317 1.7289 1.9480 2.0836 2.4355 2.4415 2.4705 2.7356 2.8048 3.0348 3.0571 3.2376 3.4386 4.5390 4.5607 4.6630 4.7914 4.8511 5.0461 5.4485 5.4698 5.7096 5.7418 5.8478 5.9852 6.1539 6.1748 6.3248 6.3444 6.6239 6.7737 6.8062 6.8788 6.9428 7.2402 7.2762 7.4090 7.9784 8.9152 9.5304 9.7639 9.9686 10.0657 10.5246 12.5022 12.9676 13.3147 13.6089 13.6450 13.9102 14.1714 14.1948 14.2562 14.6149 15.4450 16.9713 17.3026 17.9558 18.0157 18.1051 18.8674 19.2049 19.4540 19.6226 19.6441 19.8737 20.0709 20.3597 20.5447 21.3556 22.8189 23.0157 24.0464 24.1064 24.1903 24.2400 24.7028 24.7308 25.1996 25.9698 26.1446 k = 0.5000 0.5000 0.0000 ( 7115 PWs) bands (ev): -5.7844 -5.1472 -2.9454 -2.5626 -2.2006 -2.0039 -0.8148 -0.3781 0.1699 0.4930 1.1952 1.5840 2.3765 2.4556 2.5071 2.6826 2.7076 2.7743 2.9677 3.0470 3.4012 3.6768 4.3267 4.5787 4.6260 4.7482 4.8974 5.1813 5.2975 5.4233 5.6931 5.8703 5.9180 5.9455 6.1118 6.1747 6.2241 6.3629 6.5576 6.6471 6.9288 6.9442 7.0530 7.2069 7.2518 7.3416 8.4110 9.0786 9.4331 9.7325 9.9241 10.2916 10.3201 11.5908 12.3920 12.7819 13.1697 13.8172 13.9290 14.2341 14.3759 14.8813 15.2530 15.5001 17.3577 17.3786 18.0182 18.0743 18.5372 19.1771 19.3327 19.4610 19.5408 19.9576 20.0211 20.1229 20.3352 20.7033 21.0993 22.7374 22.7738 23.1420 23.5678 24.0799 24.1406 24.1717 24.2312 24.9554 26.2791 26.3579 k = 0.0000 0.0000 0.0000 ( 7091 PWs) bands (ev): -6.0660 -5.1497 -3.1314 -2.5661 -2.4008 -2.0842 -0.7746 -0.1958 0.0436 0.4408 1.8443 2.0507 2.4531 2.4569 2.4785 2.5181 2.7433 2.8192 3.0259 3.0866 3.3332 3.5673 4.1806 4.5922 4.6640 4.7067 4.9831 5.0403 5.4446 5.5802 5.6176 5.7762 5.8145 5.9410 6.1258 6.2047 6.3110 6.3329 6.6076 6.7261 6.7963 6.8107 6.9501 7.2100 7.2771 7.4078 7.7927 9.5649 10.0066 10.2207 10.2782 10.3760 10.8595 11.3114 12.3668 13.2020 13.3147 13.4704 13.8705 14.1452 14.4508 15.3748 15.4053 15.4579 16.0009 16.0558 16.2855 16.3393 17.6407 19.3328 19.8021 20.0680 20.3603 20.4351 20.5070 20.7861 21.4156 21.4504 21.7201 22.7613 22.9252 22.9738 23.2191 23.3057 23.4928 24.6644 24.8119 25.1062 25.2389 26.0989 k = 0.0000 0.0000 0.5000 ( 7115 PWs) bands (ev): -5.9575 -5.1446 -3.5411 -3.1449 -1.7747 -1.6263 -0.7677 -0.2782 0.0418 0.4888 1.5542 2.0482 2.4432 2.4831 2.5236 2.5941 2.6898 2.7433 2.7798 3.1374 3.4175 3.8569 4.2407 4.6632 4.7032 4.7267 4.7599 5.0230 5.5063 5.5317 5.7780 5.8673 5.9316 6.0223 6.1701 6.1896 6.2670 6.2829 6.5902 6.7014 6.8036 6.8078 7.0088 7.2984 7.3360 7.4556 7.7745 8.9241 9.8685 9.9959 10.2830 10.4112 10.4905 11.5485 11.7044 12.2348 13.1843 13.5543 13.9503 14.6955 15.0001 15.0450 15.6404 15.9473 16.9954 17.0461 17.0498 17.1915 17.8072 18.7572 19.0037 19.0724 19.6240 20.3006 20.3677 20.9700 21.4858 21.5147 21.7374 22.0321 22.1752 22.7717 23.0579 23.9028 24.3266 24.6630 24.8711 25.4365 25.7659 26.0311 k = 0.5000 0.5000 0.5000 ( 7107 PWs) bands (ev): -5.7291 -5.0528 -3.5160 -2.8747 -1.7913 -1.4173 -0.7616 -0.4982 -0.0721 0.4183 1.6127 1.7178 2.1212 2.4121 2.5010 2.5519 2.7200 2.7373 2.7892 3.0821 3.3412 3.6903 4.4154 4.4638 4.7162 4.8676 4.9221 5.1872 5.4002 5.5527 5.7256 5.8357 5.9149 5.9997 6.0709 6.1867 6.3031 6.3744 6.5856 6.6935 6.8343 6.9165 7.0140 7.2469 7.3980 7.5789 8.1815 8.8084 9.4034 9.6755 9.8721 10.0677 10.1036 10.9983 12.0151 13.2612 13.6507 13.9551 13.9739 14.1194 14.3901 14.4883 15.4747 16.9221 17.3855 17.3963 17.8388 18.3083 18.5120 18.6534 18.7749 19.2804 19.3659 19.9265 20.2779 20.3604 20.9101 21.7294 21.8901 22.0692 22.1029 22.6279 22.8094 22.8256 24.4087 24.8013 25.3016 25.4944 25.6808 26.1506 k = 0.0000 0.5000 0.5000 ( 7102 PWs) bands (ev): -5.7895 -4.9828 -3.3968 -2.9935 -1.6865 -1.5475 -0.8910 -0.3612 -0.0275 0.3856 1.4217 1.8463 2.3145 2.3997 2.4747 2.4865 2.7126 2.7268 2.8013 3.1090 3.3965 3.5983 4.5214 4.5463 4.5910 4.8352 4.8495 5.0702 5.4723 5.5616 5.7486 5.8942 5.9476 6.0025 6.0517 6.2228 6.2867 6.4341 6.5567 6.7778 6.8069 6.8526 7.0036 7.3014 7.3308 7.4920 7.9592 8.7573 9.4578 9.5011 9.8262 9.9045 10.0995 11.8325 12.3746 13.1935 13.5968 13.8781 14.0357 14.2762 14.4316 14.9072 15.7868 15.8691 17.3557 17.4349 17.4694 18.1905 18.5391 18.6225 18.6318 18.9714 19.1929 19.4232 19.9446 20.3848 21.0414 21.7332 21.9551 22.2758 22.2926 22.7689 22.8498 23.9507 24.3777 25.3194 25.4372 25.5633 25.6951 26.2077 k = 0.5000-0.5000-0.5000 ( 7107 PWs) bands (ev): -5.6451 -5.1871 -3.2399 -3.1391 -1.7382 -1.5321 -0.8618 -0.3672 0.3733 0.6403 0.7630 1.3277 2.3875 2.5170 2.5560 2.6184 2.7080 2.7475 2.8834 3.3222 3.5414 3.8908 4.0247 4.4298 4.7900 4.8215 4.9728 5.1170 5.2379 5.4819 5.5441 5.7709 6.0049 6.1267 6.1396 6.1564 6.3006 6.4693 6.5602 6.6735 6.9879 7.0323 7.1572 7.1784 7.2640 7.2942 8.5155 9.0468 9.3327 9.4411 9.4534 9.8578 10.0803 10.7261 12.5428 13.2984 13.7186 13.9379 14.1375 14.3981 14.5508 14.8718 15.1628 16.5034 17.2894 17.5296 18.0747 18.3042 18.4992 18.6640 18.7879 19.2476 19.4061 19.5961 19.7612 20.7210 20.8191 21.6825 21.7897 21.9994 22.1201 22.3321 22.7537 22.8855 24.7949 25.3530 25.3878 25.4494 25.7488 25.8030 the Fermi energy is 25.5280 ev ! total energy = -1790.35805515 Ry Harris-Foulkes estimate = -1790.35805515 Ry estimated scf accuracy < 1.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -532.86825601 Ry hartree contribution = 528.83513546 Ry xc contribution = -491.45024082 Ry ewald contribution = -1294.87469356 Ry smearing contrib. (-TS) = -0.00000022 Ry convergence has been achieved in 19 iterations Writing output data file gallium.save init_run : 51.87s CPU 37.57s WALL ( 1 calls) electrons : 1816.73s CPU 1171.65s WALL ( 1 calls) Called by init_run: wfcinit : 32.18s CPU 17.99s WALL ( 1 calls) potinit : 1.42s CPU 1.35s WALL ( 1 calls) Called by electrons: c_bands : 1310.25s CPU 708.19s WALL ( 19 calls) sum_band : 307.00s CPU 265.88s WALL ( 19 calls) v_of_rho : 24.24s CPU 23.21s WALL ( 20 calls) newd : 180.66s CPU 180.36s WALL ( 20 calls) mix_rho : 3.18s CPU 2.77s WALL ( 19 calls) Called by c_bands: init_us_2 : 7.63s CPU 6.31s WALL ( 273 calls) cegterg : 1281.95s CPU 682.70s WALL ( 133 calls) Called by *egterg: h_psi : 801.59s CPU 518.30s WALL ( 613 calls) s_psi : 144.89s CPU 43.59s WALL ( 613 calls) g_psi : 3.70s CPU 3.13s WALL ( 473 calls) cdiaghg : 50.04s CPU 27.12s WALL ( 606 calls) Called by h_psi: add_vuspsi : 145.24s CPU 43.79s WALL ( 613 calls) General routines calbec : 181.51s CPU 53.28s WALL ( 746 calls) fft : 14.84s CPU 12.71s WALL ( 315 calls) ffts : 0.35s CPU 0.32s WALL ( 39 calls) fftw : 445.32s CPU 374.36s WALL ( 70816 calls) interpolate : 2.79s CPU 2.28s WALL ( 39 calls) davcio : 0.00s CPU 0.04s WALL ( 7 calls) Parallel routines fft_scatter : 56.61s CPU 38.68s WALL ( 71170 calls) PWSCF : 31m 8.89s CPU 20m 9.56s WALL This run was terminated on: 14:27:33 10Nov2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=