Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10: 1:18 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Warning: card &IONS 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 CorelUSPBE.RRKJ3.UPF: wavefunction(s) 4P 4P 3D renormalized Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 156 75 27 21885 7685 1673 Max 157 76 28 21888 7724 1700 Sum 313 151 55 43773 15409 3373 bravais-lattice index = 4 lattice parameter (alat) = 4.7236 a.u. unit-cell volume = 912.7192 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 1 number of electrons = 27.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Noncollinear calculation with spin-orbit celldm(1)= 4.723554 celldm(2)= 0.000000 celldm(3)= 10.000000 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 10.000000 ) 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 0.100000 ) PseudoPot. # 1 for Co read from file: /home/pietro/espresso-svn/pseudo/CorelUSPBE.RRKJ3.UPF MD5 check sum: 579deec35b208bdb22fbd1b6e1581569 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1193 points, 10 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 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 9.00 58.93300 Co( 1.00) No symmetry found s frac. trans. isym = 1 identity Time Reversal 0 cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) the magnetic double point group is C_1 (1) [C_1 (1) ] using the double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes site n. atom positions (alat units) 1 Co tau( 1) = ( 0.4999999 0.2886751 0.0000000 ) 2 Co tau( 2) = ( 0.0000000 0.0000000 0.8078446 ) 3 Co tau( 3) = ( 0.4999999 0.2886751 1.6156893 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Co tau( 1) = ( 0.6666666 0.3333333 0.0000000 ) 2 Co tau( 2) = ( 0.0000000 0.0000000 0.0807845 ) 3 Co tau( 3) = ( 0.6666666 0.3333333 0.1615689 ) number of k points= 16 Marzari-Vanderbilt smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0625000 k( 2) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0625000 k( 3) = ( 0.1250000 -0.3608439 0.0000000), wk = 0.0625000 k( 4) = ( 0.1250000 -0.0721688 0.0000000), wk = 0.0625000 k( 5) = ( 0.3750000 0.3608439 0.0000000), wk = 0.0625000 k( 6) = ( 0.3750000 0.6495191 0.0000000), wk = 0.0625000 k( 7) = ( 0.3750000 -0.2165064 0.0000000), wk = 0.0625000 k( 8) = ( 0.3750000 0.0721688 0.0000000), wk = 0.0625000 k( 9) = ( -0.3750000 -0.0721688 0.0000000), wk = 0.0625000 k( 10) = ( -0.3750000 0.2165064 0.0000000), wk = 0.0625000 k( 11) = ( -0.3750000 -0.6495191 0.0000000), wk = 0.0625000 k( 12) = ( -0.3750000 -0.3608439 0.0000000), wk = 0.0625000 k( 13) = ( -0.1250000 0.0721688 0.0000000), wk = 0.0625000 k( 14) = ( -0.1250000 0.3608439 0.0000000), wk = 0.0625000 k( 15) = ( -0.1250000 -0.5051815 0.0000000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.2165064 0.0000000), wk = 0.0625000 cryst. coord. k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0625000 k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 3) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0625000 k( 4) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0625000 k( 5) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0625000 k( 6) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0625000 k( 7) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0625000 k( 8) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0625000 k( 9) = ( -0.3750000 0.1250000 0.0000000), wk = 0.0625000 k( 10) = ( -0.3750000 0.3750000 0.0000000), wk = 0.0625000 k( 11) = ( -0.3750000 -0.3750000 0.0000000), wk = 0.0625000 k( 12) = ( -0.3750000 -0.1250000 0.0000000), wk = 0.0625000 k( 13) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0625000 k( 14) = ( -0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 15) = ( -0.1250000 -0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.1250000 0.0000000), wk = 0.0625000 Dense grid: 43773 G-vectors FFT dimensions: ( 24, 24, 216) Smooth grid: 15409 G-vectors FFT dimensions: ( 15, 15, 160) Estimated max dynamical RAM per process > 27.24MB Estimated total allocated dynamical RAM > 54.49MB Generating pointlists ... new r_m : 0.4096 (alat units) 1.9347 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000023 0.000000 ----------- Spin angles Theta, Phi (degree) = 90.0000 0.0000 ----------- The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/par.save/charge-density.dat negative rho (up, down): 1.071E-02 4.332E-01 Starting wfc are 54 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 5.0 secs Computing kpt #: 2 total cpu time spent up to now is 7.9 secs Computing kpt #: 3 total cpu time spent up to now is 10.8 secs Computing kpt #: 4 total cpu time spent up to now is 14.8 secs Computing kpt #: 5 total cpu time spent up to now is 19.0 secs Computing kpt #: 6 total cpu time spent up to now is 24.4 secs Computing kpt #: 7 total cpu time spent up to now is 29.2 secs Computing kpt #: 8 total cpu time spent up to now is 32.5 secs Computing kpt #: 9 total cpu time spent up to now is 35.8 secs Computing kpt #: 10 total cpu time spent up to now is 38.6 secs Computing kpt #: 11 total cpu time spent up to now is 41.9 secs Computing kpt #: 12 total cpu time spent up to now is 45.2 secs Computing kpt #: 13 total cpu time spent up to now is 49.4 secs Computing kpt #: 14 total cpu time spent up to now is 52.7 secs Computing kpt #: 15 total cpu time spent up to now is 55.7 secs Computing kpt #: 16 total cpu time spent up to now is 59.1 secs ethr = 1.00E-14, avg # of iterations = 24.8 total cpu time spent up to now is 59.1 secs End of band structure calculation ------ eband, Ef (eV) = -75.503932894567313 -0.45467057459450133 ------ k = 0.1250 0.2165 0.0000 ( 1914 PWs) bands (ev): -6.9969 -6.9919 -5.3056 -5.0767 -4.7021 -3.8958 -3.8092 -3.6368 -3.5067 -3.3202 -3.2279 -3.0630 -2.7049 -2.6557 -2.5298 -2.2413 -2.2067 -2.1893 -2.1602 -2.0038 -1.9355 -1.8879 -1.6285 -1.5056 -1.3917 -1.2342 -0.7802 -0.7104 -0.6418 -0.2990 -0.2597 0.0619 0.2270 0.3397 0.6331 1.4702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0042 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0000 ( 1940 PWs) bands (ev): -5.1171 -5.0821 -4.7039 -4.1989 -4.1059 -4.0778 -3.7438 -3.6911 -3.3496 -3.1788 -3.0094 -2.7450 -2.7222 -2.5471 -2.3492 -2.1598 -1.8759 -1.8384 -1.7437 -1.6564 -1.3278 -1.2914 -1.2302 -0.9851 -0.5550 -0.3916 0.3015 0.3502 0.5322 0.7145 0.7301 1.8499 1.9692 2.5707 3.7394 4.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0825 0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3608 0.0000 ( 1898 PWs) bands (ev): -5.6264 -5.3482 -4.9262 -4.4855 -4.0430 -4.0140 -3.9545 -3.5828 -3.3618 -3.0987 -3.0793 -2.9574 -2.8516 -2.5893 -2.5026 -2.4283 -2.3350 -1.9063 -1.8740 -1.7965 -1.7174 -1.6046 -1.5172 -1.3238 -1.1658 -0.9089 -0.4970 -0.4199 -0.3182 0.1822 0.3937 0.4616 0.7316 1.0082 2.0661 2.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8484 0.1328 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0722 0.0000 ( 1935 PWs) bands (ev): -7.9941 -7.9525 -6.0662 -5.9545 -5.2526 -4.3738 -3.6638 -3.5154 -3.3594 -3.1469 -3.0395 -2.9943 -2.9524 -2.6937 -2.5954 -2.4278 -2.4064 -2.0070 -1.9300 -1.8716 -1.7372 -1.7172 -1.6206 -1.3452 -1.1658 -1.1433 -1.0549 -0.9151 -0.7979 -0.7919 -0.6646 -0.2850 -0.1012 0.2545 0.5869 0.7304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0010 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3608 0.0000 ( 1940 PWs) bands (ev): -5.1167 -5.0821 -4.7042 -4.1986 -4.1061 -4.0782 -3.7443 -3.6929 -3.3490 -3.1847 -3.0000 -2.7383 -2.7258 -2.5468 -2.3486 -2.1622 -1.8860 -1.8352 -1.7395 -1.6557 -1.3351 -1.3018 -1.2165 -0.9828 -0.5498 -0.3967 0.3027 0.3492 0.5325 0.7139 0.7305 1.8497 1.9695 2.5706 3.7396 4.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0833 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6495 0.0000 ( 1936 PWs) bands (ev): -4.7842 -4.5620 -4.3640 -4.0293 -3.9805 -3.6554 -3.3531 -3.2942 -3.2488 -3.1785 -3.0243 -2.9405 -2.7447 -2.7286 -2.5442 -2.2874 -2.2000 -1.9833 -1.9078 -1.8766 -1.4801 -1.4354 -1.3475 -1.3255 -1.2512 -0.5801 0.2111 0.2607 0.4094 0.5485 3.4570 4.2714 4.3130 4.6031 5.0921 5.1794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2165 0.0000 ( 1928 PWs) bands (ev): -5.5082 -5.1546 -4.8830 -4.8123 -4.3058 -4.1099 -4.0172 -3.4932 -3.4377 -3.1261 -3.0062 -2.8130 -2.6948 -2.3577 -2.3008 -2.1793 -1.7503 -1.6900 -1.5975 -1.4723 -1.3938 -1.3336 -1.3247 -1.0731 -0.9679 -0.4855 -0.2839 -0.2603 0.3537 0.4419 0.4642 0.6117 0.6909 0.7212 2.6230 3.1991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0722 0.0000 ( 1898 PWs) bands (ev): -5.6263 -5.3482 -4.9260 -4.4860 -4.0431 -4.0138 -3.9548 -3.5841 -3.3631 -3.1015 -3.0780 -2.9492 -2.8545 -2.5896 -2.4812 -2.4479 -2.3350 -1.9082 -1.8769 -1.7992 -1.7132 -1.6028 -1.5188 -1.3209 -1.1677 -0.9106 -0.4930 -0.4250 -0.3176 0.1831 0.3951 0.4623 0.7311 1.0075 2.0662 2.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8101 0.1609 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.0722 0.0000 ( 1898 PWs) bands (ev): -5.6263 -5.3482 -4.9260 -4.4860 -4.0431 -4.0138 -3.9548 -3.5841 -3.3631 -3.1016 -3.0780 -2.9491 -2.8545 -2.5897 -2.4812 -2.4479 -2.3350 -1.9082 -1.8769 -1.7992 -1.7132 -1.6028 -1.5188 -1.3210 -1.1677 -0.9105 -0.4930 -0.4250 -0.3176 0.1831 0.3951 0.4623 0.7311 1.0075 2.0662 2.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8100 0.1609 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2165 0.0000 ( 1928 PWs) bands (ev): -5.5082 -5.1546 -4.8830 -4.8123 -4.3058 -4.1099 -4.0172 -3.4932 -3.4377 -3.1261 -3.0062 -2.8130 -2.6948 -2.3577 -2.3007 -2.1793 -1.7503 -1.6900 -1.5974 -1.4723 -1.3938 -1.3336 -1.3247 -1.0731 -0.9679 -0.4855 -0.2839 -0.2603 0.3537 0.4419 0.4642 0.6117 0.6909 0.7212 2.6230 3.1991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.6495 0.0000 ( 1936 PWs) bands (ev): -4.7842 -4.5620 -4.3640 -4.0293 -3.9805 -3.6554 -3.3532 -3.2942 -3.2485 -3.1788 -3.0243 -2.9405 -2.7446 -2.7286 -2.5442 -2.2874 -2.2000 -1.9833 -1.9078 -1.8765 -1.4802 -1.4354 -1.3474 -1.3254 -1.2513 -0.5801 0.2110 0.2607 0.4094 0.5485 3.4570 4.2714 4.3130 4.6031 5.0921 5.1793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.3608 0.0000 ( 1940 PWs) bands (ev): -5.1167 -5.0821 -4.7042 -4.1986 -4.1061 -4.0782 -3.7443 -3.6929 -3.3490 -3.1848 -2.9999 -2.7383 -2.7258 -2.5468 -2.3486 -2.1623 -1.8860 -1.8352 -1.7395 -1.6557 -1.3351 -1.3017 -1.2166 -0.9828 -0.5498 -0.3967 0.3027 0.3492 0.5325 0.7139 0.7305 1.8497 1.9695 2.5706 3.7396 4.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0833 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.0722 0.0000 ( 1935 PWs) bands (ev): -7.9941 -7.9525 -6.0662 -5.9545 -5.2526 -4.3738 -3.6638 -3.5154 -3.3594 -3.1469 -3.0395 -2.9943 -2.9524 -2.6937 -2.5954 -2.4278 -2.4064 -2.0070 -1.9300 -1.8716 -1.7372 -1.7173 -1.6206 -1.3452 -1.1658 -1.1433 -1.0549 -0.9151 -0.7979 -0.7919 -0.6647 -0.2850 -0.1012 0.2545 0.5869 0.7304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0010 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608 0.0000 ( 1898 PWs) bands (ev): -5.6264 -5.3482 -4.9262 -4.4855 -4.0431 -4.0140 -3.9544 -3.5829 -3.3618 -3.0987 -3.0793 -2.9574 -2.8516 -2.5893 -2.5026 -2.4283 -2.3350 -1.9064 -1.8740 -1.7965 -1.7174 -1.6046 -1.5172 -1.3238 -1.1658 -0.9089 -0.4970 -0.4199 -0.3183 0.1822 0.3938 0.4616 0.7317 1.0082 2.0661 2.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8484 0.1327 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.5052 0.0000 ( 1940 PWs) bands (ev): -5.1171 -5.0821 -4.7039 -4.1989 -4.1059 -4.0778 -3.7438 -3.6911 -3.3496 -3.1788 -3.0094 -2.7451 -2.7221 -2.5471 -2.3492 -2.1597 -1.8759 -1.8384 -1.7437 -1.6564 -1.3278 -1.2914 -1.2302 -0.9851 -0.5550 -0.3916 0.3015 0.3501 0.5322 0.7145 0.7301 1.8499 1.9692 2.5707 3.7394 4.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0825 0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.2165 0.0000 ( 1914 PWs) bands (ev): -6.9969 -6.9919 -5.3056 -5.0767 -4.7021 -3.8958 -3.8092 -3.6368 -3.5067 -3.3202 -3.2278 -3.0630 -2.7050 -2.6557 -2.5299 -2.2414 -2.2066 -2.1892 -2.1602 -2.0038 -1.9355 -1.8879 -1.6285 -1.5056 -1.3917 -1.2342 -0.7802 -0.7104 -0.6418 -0.2991 -0.2597 0.0619 0.2270 0.3397 0.6331 1.4702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0042 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.4547 ev Writing output data file par.save init_run : 1.86s CPU 1.88s WALL ( 1 calls) electrons : 56.39s CPU 57.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.01s CPU 0.01s WALL ( 16 calls) wfcinit:wfcr : 2.68s CPU 2.72s WALL ( 16 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 56.39s CPU 57.05s WALL ( 1 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.12s CPU 0.13s WALL ( 1 calls) newd : 1.13s CPU 1.14s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 16 calls) cegterg : 53.28s CPU 53.86s WALL ( 31 calls) Called by sum_band: Called by *egterg: h_psi : 20.92s CPU 21.27s WALL ( 443 calls) s_psi : 5.47s CPU 5.54s WALL ( 443 calls) g_psi : 0.11s CPU 0.11s WALL ( 396 calls) cdiaghg : 3.21s CPU 3.25s WALL ( 412 calls) cegterg:over : 11.40s CPU 11.49s WALL ( 396 calls) cegterg:upda : 6.56s CPU 6.63s WALL ( 396 calls) cegterg:last : 6.42s CPU 6.42s WALL ( 113 calls) Called by h_psi: h_psi:pot : 20.82s CPU 21.17s WALL ( 443 calls) h_psi:calbec : 6.06s CPU 6.12s WALL ( 443 calls) vloc_psi : 9.42s CPU 9.63s WALL ( 443 calls) add_vuspsi : 5.34s CPU 5.43s WALL ( 443 calls) General routines calbec : 6.06s CPU 6.11s WALL ( 443 calls) fft : 0.04s CPU 0.04s WALL ( 31 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 6.10s CPU 6.44s WALL ( 49272 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.00s CPU 0.02s WALL ( 32 calls) Parallel routines fft_scatter : 1.68s CPU 1.84s WALL ( 49307 calls) PWSCF : 58.52s CPU 59.24s WALL This run was terminated on: 10: 2:17 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=