Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:59:50 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 Co.pbe-nd-rrkjus.UPF: wavefunction(s) 4S 3D renormalized 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 30 21886 7687 1879 Max 157 76 31 21887 7722 1886 Sum 313 151 61 43773 15409 3765 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= 18 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) 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/Co.pbe-nd-rrkjus.UPF MD5 check sum: 3e47a84addf5e975e0edeaeee2a73f59 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 961 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 0 coefficients atomic species valence mass pseudopotential Co 9.00 58.93300 Co( 1.00) Starting magnetic structure atomic species magnetization Co 1.000 6 Sym. Ops. (no inversion) found 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 ) number of k points= 42 Marzari-Vanderbilt smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0416667 0.0721688 0.0000000), wk = 0.0138889 k( 2) = ( 0.0416667 0.1683938 0.0000000), wk = 0.0277778 k( 3) = ( 0.0416667 0.2646189 0.0000000), wk = 0.0277778 k( 4) = ( 0.0416667 0.3608439 0.0000000), wk = 0.0277778 k( 5) = ( 0.0416667 0.4570690 0.0000000), wk = 0.0277778 k( 6) = ( 0.0416667 0.5532940 0.0000000), wk = 0.0277778 k( 7) = ( 0.0416667 -0.5051815 0.0000000), wk = 0.0277778 k( 8) = ( 0.0416667 -0.4089564 0.0000000), wk = 0.0277778 k( 9) = ( 0.0416667 -0.3127314 0.0000000), wk = 0.0277778 k( 10) = ( 0.0416667 -0.2165064 0.0000000), wk = 0.0277778 k( 11) = ( 0.0416667 -0.1202813 0.0000000), wk = 0.0277778 k( 12) = ( 0.0416667 -0.0240563 0.0000000), wk = 0.0138889 k( 13) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0138889 k( 14) = ( 0.1250000 0.3127314 0.0000000), wk = 0.0277778 k( 15) = ( 0.1250000 0.4089564 0.0000000), wk = 0.0277778 k( 16) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0277778 k( 17) = ( 0.1250000 0.6014065 0.0000000), wk = 0.0277778 k( 18) = ( 0.1250000 -0.4570690 0.0000000), wk = 0.0277778 k( 19) = ( 0.1250000 -0.3608439 0.0000000), wk = 0.0277778 k( 20) = ( 0.1250000 -0.2646189 0.0000000), wk = 0.0277778 k( 21) = ( 0.1250000 -0.1683938 0.0000000), wk = 0.0277778 k( 22) = ( 0.1250000 -0.0721688 0.0000000), wk = 0.0138889 k( 23) = ( 0.2083333 0.3608439 0.0000000), wk = 0.0138889 k( 24) = ( 0.2083333 0.4570690 0.0000000), wk = 0.0277778 k( 25) = ( 0.2083333 0.5532940 0.0000000), wk = 0.0277778 k( 26) = ( 0.2083333 0.6495191 0.0000000), wk = 0.0277778 k( 27) = ( 0.2083333 -0.4089564 0.0000000), wk = 0.0277778 k( 28) = ( 0.2083333 -0.3127314 0.0000000), wk = 0.0277778 k( 29) = ( 0.2083333 -0.2165064 0.0000000), wk = 0.0277778 k( 30) = ( 0.2083333 -0.1202813 0.0000000), wk = 0.0138889 k( 31) = ( 0.2916667 0.5051815 0.0000000), wk = 0.0138889 k( 32) = ( 0.2916667 0.6014065 0.0000000), wk = 0.0277778 k( 33) = ( 0.2916667 0.6976316 0.0000000), wk = 0.0277778 k( 34) = ( 0.2916667 -0.3608439 0.0000000), wk = 0.0277778 k( 35) = ( 0.2916667 -0.2646189 0.0000000), wk = 0.0277778 k( 36) = ( 0.2916667 -0.1683938 0.0000000), wk = 0.0138889 k( 37) = ( 0.3750000 0.6495191 0.0000000), wk = 0.0138889 k( 38) = ( 0.3750000 0.7457441 0.0000000), wk = 0.0277778 k( 39) = ( 0.3750000 -0.3127314 0.0000000), wk = 0.0277778 k( 40) = ( 0.3750000 -0.2165064 0.0000000), wk = 0.0138889 k( 41) = ( 0.4583333 0.7938566 0.0000000), wk = 0.0138889 k( 42) = ( 0.4583333 -0.2646189 0.0000000), wk = 0.0138889 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 > 54.41MB Estimated total allocated dynamical RAM > 108.82MB Generating pointlists ... new r_m : 0.4096 (alat units) 1.9347 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000020 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.010369 starting charge 26.99845, renormalised to 27.00000 negative rho (up, down): 1.037E-02 0.000E+00 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 43.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 1.141E-02 3.195E-03 total cpu time spent up to now is 6.5 secs total energy = -222.21101527 Ry Harris-Foulkes estimate = -221.84903106 Ry estimated scf accuracy < 3.21457907 Ry total magnetization = 8.94 Bohr mag/cell absolute magnetization = 9.19 Bohr mag/cell iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 negative rho (up, down): 8.009E-03 4.021E-03 total cpu time spent up to now is 10.1 secs total energy = -222.99493972 Ry Harris-Foulkes estimate = -222.85171292 Ry estimated scf accuracy < 0.72255522 Ry total magnetization = 6.24 Bohr mag/cell absolute magnetization = 6.53 Bohr mag/cell iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 1.6 negative rho (up, down): 7.631E-03 5.760E-03 total cpu time spent up to now is 13.6 secs total energy = -223.05432191 Ry Harris-Foulkes estimate = -223.08849028 Ry estimated scf accuracy < 0.81783452 Ry total magnetization = 5.88 Bohr mag/cell absolute magnetization = 6.38 Bohr mag/cell iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 1.0 negative rho (up, down): 5.536E-03 2.656E-03 total cpu time spent up to now is 17.1 secs total energy = -223.11823489 Ry Harris-Foulkes estimate = -223.10641684 Ry estimated scf accuracy < 0.17488388 Ry total magnetization = 5.73 Bohr mag/cell absolute magnetization = 6.26 Bohr mag/cell iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-04, avg # of iterations = 1.3 negative rho (up, down): 4.712E-03 1.866E-03 total cpu time spent up to now is 21.8 secs total energy = -223.13639642 Ry Harris-Foulkes estimate = -223.13844189 Ry estimated scf accuracy < 0.01192039 Ry total magnetization = 5.27 Bohr mag/cell absolute magnetization = 5.93 Bohr mag/cell iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-05, avg # of iterations = 2.4 negative rho (up, down): 4.442E-03 1.586E-03 total cpu time spent up to now is 28.3 secs total energy = -223.13898610 Ry Harris-Foulkes estimate = -223.13932841 Ry estimated scf accuracy < 0.00848531 Ry total magnetization = 5.18 Bohr mag/cell absolute magnetization = 5.79 Bohr mag/cell iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 1.0 negative rho (up, down): 4.226E-03 1.394E-03 total cpu time spent up to now is 32.6 secs total energy = -223.13881309 Ry Harris-Foulkes estimate = -223.13918437 Ry estimated scf accuracy < 0.00379436 Ry total magnetization = 5.20 Bohr mag/cell absolute magnetization = 5.80 Bohr mag/cell iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 1.0 negative rho (up, down): 4.212E-03 1.120E-03 total cpu time spent up to now is 35.7 secs total energy = -223.13877391 Ry Harris-Foulkes estimate = -223.13898627 Ry estimated scf accuracy < 0.00234161 Ry total magnetization = 5.22 Bohr mag/cell absolute magnetization = 5.81 Bohr mag/cell iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-06, avg # of iterations = 1.1 negative rho (up, down): 4.845E-03 1.230E-03 total cpu time spent up to now is 38.9 secs total energy = -223.13872772 Ry Harris-Foulkes estimate = -223.13889144 Ry estimated scf accuracy < 0.00131867 Ry total magnetization = 5.24 Bohr mag/cell absolute magnetization = 5.82 Bohr mag/cell iteration # 10 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-06, avg # of iterations = 1.3 negative rho (up, down): 5.914E-03 2.000E-03 total cpu time spent up to now is 42.1 secs total energy = -223.13863530 Ry Harris-Foulkes estimate = -223.13889976 Ry estimated scf accuracy < 0.00255765 Ry total magnetization = 5.25 Bohr mag/cell absolute magnetization = 5.82 Bohr mag/cell iteration # 11 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-06, avg # of iterations = 1.0 negative rho (up, down): 6.562E-03 2.643E-03 total cpu time spent up to now is 45.4 secs total energy = -223.13873859 Ry Harris-Foulkes estimate = -223.13880327 Ry estimated scf accuracy < 0.00104700 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.83 Bohr mag/cell iteration # 12 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 1.0 negative rho (up, down): 7.648E-03 3.950E-03 total cpu time spent up to now is 48.7 secs total energy = -223.13871921 Ry Harris-Foulkes estimate = -223.13875678 Ry estimated scf accuracy < 0.00030738 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.84 Bohr mag/cell iteration # 13 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 1.4 negative rho (up, down): 7.836E-03 4.071E-03 total cpu time spent up to now is 52.1 secs total energy = -223.13871542 Ry Harris-Foulkes estimate = -223.13873819 Ry estimated scf accuracy < 0.00038413 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.84 Bohr mag/cell iteration # 14 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 1.1 negative rho (up, down): 7.570E-03 3.696E-03 total cpu time spent up to now is 55.4 secs total energy = -223.13871870 Ry Harris-Foulkes estimate = -223.13871923 Ry estimated scf accuracy < 0.00017946 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.84 Bohr mag/cell iteration # 15 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-07, avg # of iterations = 1.2 negative rho (up, down): 7.442E-03 3.483E-03 total cpu time spent up to now is 58.9 secs total energy = -223.13874100 Ry Harris-Foulkes estimate = -223.13872598 Ry estimated scf accuracy < 0.00007466 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.84 Bohr mag/cell iteration # 16 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 1.0 negative rho (up, down): 7.393E-03 3.350E-03 total cpu time spent up to now is 62.3 secs total energy = -223.13875738 Ry Harris-Foulkes estimate = -223.13874206 Ry estimated scf accuracy < 0.00000681 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.84 Bohr mag/cell iteration # 17 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 1.4 negative rho (up, down): 7.462E-03 3.359E-03 total cpu time spent up to now is 66.0 secs total energy = -223.13876295 Ry Harris-Foulkes estimate = -223.13875777 Ry estimated scf accuracy < 0.00000270 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.84 Bohr mag/cell iteration # 18 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 1.5 negative rho (up, down): 7.469E-03 3.365E-03 total cpu time spent up to now is 69.4 secs total energy = -223.13876324 Ry Harris-Foulkes estimate = -223.13876317 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.84 Bohr mag/cell iteration # 19 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-10, avg # of iterations = 1.8 negative rho (up, down): 7.478E-03 3.375E-03 total cpu time spent up to now is 72.8 secs total energy = -223.13876289 Ry Harris-Foulkes estimate = -223.13876325 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.84 Bohr mag/cell iteration # 20 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-11, avg # of iterations = 3.0 negative rho (up, down): 7.476E-03 3.375E-03 total cpu time spent up to now is 77.5 secs total energy = -223.13876292 Ry Harris-Foulkes estimate = -223.13876289 Ry estimated scf accuracy < 3.2E-09 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.84 Bohr mag/cell iteration # 21 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 1.6 negative rho (up, down): 7.475E-03 3.374E-03 total cpu time spent up to now is 81.0 secs total energy = -223.13876294 Ry Harris-Foulkes estimate = -223.13876292 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.84 Bohr mag/cell iteration # 22 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 1.2 negative rho (up, down): 7.474E-03 3.373E-03 total cpu time spent up to now is 84.3 secs total energy = -223.13876295 Ry Harris-Foulkes estimate = -223.13876294 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.84 Bohr mag/cell iteration # 23 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-12, avg # of iterations = 1.4 negative rho (up, down): 7.474E-03 3.373E-03 Magnetic moment per site: atom: 1 charge: 7.5380 magn: 1.8596 constr: 0.0000 atom: 2 charge: 7.6350 magn: 1.7746 constr: 0.0000 atom: 3 charge: 7.5381 magn: 1.8596 constr: 0.0000 total cpu time spent up to now is 87.6 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0417 0.0722 0.0000 ( 1941 PWs) bands (ev): -8.2865 -6.3511 -5.3798 -3.3569 -3.2389 -3.1088 -2.9871 -2.9283 -2.8569 -2.7493 -2.6259 -2.2320 -2.1964 -2.0347 -1.6907 -1.6842 -1.4243 -1.0381 k = 0.0417 0.1684 0.0000 ( 1931 PWs) bands (ev): -7.7141 -5.8402 -4.9944 -3.5659 -3.4042 -3.2123 -2.9955 -2.8133 -2.7592 -2.7484 -2.4984 -2.3781 -2.3125 -2.2109 -1.8179 -1.7114 -1.3928 -0.3187 k = 0.0417 0.2646 0.0000 ( 1920 PWs) bands (ev): -6.7948 -5.1852 -4.5654 -3.7961 -3.6476 -3.3177 -3.0433 -2.9504 -2.7880 -2.6372 -2.4316 -2.2946 -1.9983 -1.9808 -1.7014 -1.6285 -1.3350 0.5971 k = 0.0417 0.3608 0.0000 ( 1920 PWs) bands (ev): -5.8329 -4.9470 -4.5200 -3.9775 -3.8554 -3.2274 -3.1025 -2.8048 -2.5661 -2.4887 -2.2023 -1.9497 -1.6780 -1.5731 -1.4371 -1.3844 -0.9386 1.7514 k = 0.0417 0.4571 0.0000 ( 1936 PWs) bands (ev): -5.3048 -5.0367 -4.6753 -4.1643 -3.9739 -3.3668 -2.9182 -2.8190 -2.1810 -2.0748 -1.9356 -1.5235 -1.4007 -1.2109 -1.2054 -0.6452 0.3155 3.0071 k = 0.0417 0.5533 0.0000 ( 1935 PWs) bands (ev): -5.1858 -5.1118 -4.7674 -4.2642 -4.0192 -3.4273 -2.9779 -2.6734 -2.1778 -1.8296 -1.7358 -1.4919 -1.1869 -1.0632 -0.9956 0.8271 1.6634 2.8535 k = 0.0417-0.5052 0.0000 ( 1935 PWs) bands (ev): -5.2165 -5.0850 -4.7356 -4.2297 -4.0042 -3.4070 -2.9575 -2.7227 -2.1762 -1.9144 -1.7978 -1.5006 -1.2543 -1.1155 -1.0695 0.0970 1.0912 3.2194 k = 0.0417-0.4090 0.0000 ( 1921 PWs) bands (ev): -5.4981 -4.9806 -4.5961 -4.0758 -3.9260 -3.3069 -2.9522 -2.8641 -2.3281 -2.1702 -2.1668 -1.6589 -1.5758 -1.3929 -1.3033 -1.1432 -0.4048 2.4074 k = 0.0417-0.3127 0.0000 ( 1916 PWs) bands (ev): -6.2881 -4.9944 -4.4900 -3.8849 -3.7601 -3.2441 -3.1289 -2.8456 -2.7258 -2.6841 -2.2914 -2.1596 -1.8279 -1.7620 -1.6245 -1.4827 -1.2359 1.1416 k = 0.0417-0.2165 0.0000 ( 1923 PWs) bands (ev): -7.2855 -5.4981 -4.7555 -3.6892 -3.5266 -3.2884 -3.0339 -2.8392 -2.8056 -2.5906 -2.5839 -2.3533 -2.1917 -2.1415 -1.7492 -1.7187 -1.3708 0.1133 k = 0.0417-0.1203 0.0000 ( 1941 PWs) bands (ev): -8.0531 -6.1377 -5.2157 -3.4483 -3.2996 -3.1503 -2.9544 -2.8901 -2.7954 -2.7891 -2.5240 -2.3444 -2.2140 -2.1981 -1.8086 -1.6971 -1.4107 -0.7040 k = 0.0417-0.0241 0.0000 ( 1945 PWs) bands (ev): -8.4051 -6.4617 -5.4663 -3.3067 -3.2210 -3.0803 -3.0377 -2.9181 -2.8948 -2.7198 -2.6776 -2.1905 -2.1840 -1.8739 -1.6768 -1.5473 -1.4316 -1.2821 k = 0.1250 0.2165 0.0000 ( 1914 PWs) bands (ev): -6.9750 -5.2612 -4.5706 -3.7221 -3.6374 -3.3374 -3.1382 -3.0461 -2.8723 -2.5061 -2.4624 -2.3434 -2.0307 -1.9999 -1.7627 -1.6909 -1.2990 0.4243 k = 0.1250 0.3127 0.0000 ( 1903 PWs) bands (ev): -6.0138 -4.8368 -4.2936 -3.8344 -3.7425 -3.3299 -3.3224 -3.1399 -2.8792 -2.5984 -2.3058 -2.2451 -1.7295 -1.6009 -1.5649 -1.3519 -0.8583 1.4745 k = 0.1250 0.4090 0.0000 ( 1914 PWs) bands (ev): -5.2517 -4.8488 -4.4139 -3.9161 -3.8863 -3.4647 -3.0435 -2.8521 -2.6191 -2.5136 -2.2637 -1.9592 -1.6511 -1.4659 -1.2515 -0.5330 0.2960 2.8384 k = 0.1250 0.5052 0.0000 ( 1940 PWs) bands (ev): -4.9940 -4.9437 -4.5543 -4.0381 -3.9304 -3.5180 -2.9864 -2.8346 -2.3636 -2.1707 -1.9784 -1.6301 -1.5404 -1.4529 -1.1093 0.8298 1.9091 3.7867 k = 0.1250 0.6014 0.0000 ( 1950 PWs) bands (ev): -4.9697 -4.9672 -4.5850 -4.0721 -3.9315 -3.5247 -3.0225 -2.7944 -2.3397 -2.1090 -1.8343 -1.6181 -1.4852 -1.4100 -1.1050 1.5884 2.5401 3.3568 k = 0.1250-0.4571 0.0000 ( 1923 PWs) bands (ev): -5.0710 -4.9007 -4.4950 -3.9733 -3.9273 -3.5000 -2.9226 -2.9195 -2.4470 -2.2425 -2.2199 -1.7435 -1.6387 -1.4427 -1.1539 0.0725 1.0836 3.5159 k = 0.1250-0.3608 0.0000 ( 1898 PWs) bands (ev): -5.5739 -4.8114 -4.3305 -3.8866 -3.7955 -3.4070 -3.1920 -2.9272 -2.7910 -2.6680 -2.2619 -2.1415 -1.6763 -1.5188 -1.3941 -0.9948 -0.3649 2.1246 k = 0.1250-0.2646 0.0000 ( 1920 PWs) bands (ev): -6.5024 -4.9887 -4.3766 -3.7520 -3.7458 -3.3787 -3.2136 -3.1818 -2.8929 -2.5166 -2.4096 -2.2864 -1.8487 -1.7656 -1.6948 -1.5920 -1.1588 0.9084 k = 0.1250-0.1684 0.0000 ( 1933 PWs) bands (ev): -7.3876 -5.5691 -4.7952 -3.6515 -3.5131 -3.2693 -3.0584 -2.8801 -2.8426 -2.6251 -2.4699 -2.3580 -2.2112 -2.1665 -1.8039 -1.7155 -1.3623 0.0152 k = 0.1250-0.0722 0.0000 ( 1935 PWs) bands (ev): -7.9388 -6.0360 -5.1396 -3.4917 -3.3313 -3.1728 -2.9624 -2.8439 -2.7916 -2.7651 -2.4803 -2.4219 -2.2478 -2.2175 -1.8144 -1.7028 -1.4069 -0.5668 k = 0.2083 0.3608 0.0000 ( 1904 PWs) bands (ev): -5.1903 -4.7178 -4.1669 -3.9628 -3.5705 -3.4995 -3.1785 -3.1740 -2.9142 -2.7224 -2.3619 -2.1349 -1.7291 -1.5054 -1.2397 -0.4671 0.3410 2.7828 k = 0.2083 0.4571 0.0000 ( 1931 PWs) bands (ev): -4.7288 -4.7131 -4.2602 -3.9151 -3.6991 -3.6197 -2.9850 -2.9439 -2.7613 -2.6587 -2.4038 -1.8969 -1.7617 -1.5141 -1.1183 0.8918 2.0612 4.3788 k = 0.2083 0.5533 0.0000 ( 1944 PWs) bands (ev): -4.7453 -4.6122 -4.3227 -3.8349 -3.7471 -3.6971 -3.0401 -2.9778 -2.6308 -2.3316 -2.3243 -1.7389 -1.6404 -1.6267 -1.1846 2.6637 3.7960 4.1805 k = 0.2083 0.6495 0.0000 ( 1938 PWs) bands (ev): -4.7393 -4.6360 -4.3017 -3.8660 -3.7307 -3.6722 -3.0026 -2.9722 -2.6768 -2.4565 -2.3595 -1.7600 -1.7532 -1.5653 -1.1406 1.7656 3.0130 4.7615 k = 0.2083-0.4090 0.0000 ( 1920 PWs) bands (ev): -4.8902 -4.7183 -4.2059 -3.9563 -3.6470 -3.5490 -3.0495 -2.9824 -2.8619 -2.7857 -2.4073 -2.0265 -1.7487 -1.4932 -1.1491 0.1457 1.1505 3.5791 k = 0.2083-0.3127 0.0000 ( 1898 PWs) bands (ev): -5.5836 -4.7476 -4.1935 -3.9166 -3.6022 -3.4556 -3.2836 -3.2175 -2.9128 -2.6482 -2.3008 -2.2236 -1.7115 -1.5484 -1.3852 -0.9625 -0.3384 2.0744 k = 0.2083-0.2165 0.0000 ( 1914 PWs) bands (ev): -6.4298 -4.9941 -4.4299 -3.8064 -3.7402 -3.3305 -3.1687 -3.0529 -2.8308 -2.5912 -2.3653 -2.2468 -1.8473 -1.7702 -1.6143 -1.6056 -1.1858 0.9841 k = 0.2083-0.1203 0.0000 ( 1933 PWs) bands (ev): -7.0850 -5.3641 -4.6775 -3.7463 -3.5712 -3.3055 -3.0153 -2.8142 -2.7762 -2.6947 -2.5182 -2.3362 -2.1254 -2.0956 -1.7212 -1.6787 -1.3748 0.3075 k = 0.2917 0.5052 0.0000 ( 1934 PWs) bands (ev): -4.5971 -4.3637 -4.1504 -3.9057 -3.8890 -3.3675 -3.0095 -2.9755 -2.8748 -2.7784 -2.3907 -1.8121 -1.7969 -1.6300 -1.2000 2.7924 4.1740 5.7825 k = 0.2917 0.6014 0.0000 ( 1950 PWs) bands (ev): -4.5540 -4.2898 -4.1234 -3.9452 -3.9055 -3.3034 -3.0288 -3.0108 -2.8804 -2.7977 -2.3562 -1.8051 -1.7568 -1.6826 -1.2545 3.8662 5.1843 5.1917 k = 0.2917 0.6976 0.0000 ( 1925 PWs) bands (ev): -4.6614 -4.5080 -4.1971 -3.9087 -3.7996 -3.4813 -2.9818 -2.9580 -2.8363 -2.7297 -2.4205 -1.8483 -1.7986 -1.5664 -1.1411 1.7861 3.0872 5.2080 k = 0.2917-0.3608 0.0000 ( 1923 PWs) bands (ev): -4.9664 -4.7916 -4.3357 -3.9206 -3.7702 -3.5805 -3.0188 -2.8971 -2.6848 -2.5814 -2.3407 -1.9366 -1.7075 -1.4813 -1.1528 0.1182 1.1252 3.5636 k = 0.2917-0.2646 0.0000 ( 1914 PWs) bands (ev): -5.5482 -4.9014 -4.4801 -3.9582 -3.8945 -3.3439 -3.0668 -2.8208 -2.5734 -2.4726 -2.2110 -1.9558 -1.6283 -1.4424 -1.4036 -1.0578 -0.4045 2.2315 k = 0.2917-0.1684 0.0000 ( 1914 PWs) bands (ev): -6.0851 -4.9795 -4.5237 -3.9486 -3.8058 -3.1610 -3.1430 -2.7847 -2.6202 -2.6026 -2.2318 -2.0245 -1.7676 -1.7041 -1.6102 -1.3261 -1.2625 1.3925 k = 0.3750 0.6495 0.0000 ( 1936 PWs) bands (ev): -4.6345 -4.4241 -4.2114 -3.8583 -3.8411 -3.4932 -3.0432 -3.0229 -2.7710 -2.5768 -2.3515 -1.7772 -1.7052 -1.6677 -1.2305 3.5371 4.3943 4.6610 k = 0.3750 0.7457 0.0000 ( 1948 PWs) bands (ev): -4.8535 -4.8078 -4.4436 -3.8959 -3.8784 -3.6174 -3.0206 -2.8996 -2.4896 -2.2610 -2.1167 -1.6966 -1.5875 -1.5529 -1.1336 1.7136 2.8404 4.0462 k = 0.3750-0.3127 0.0000 ( 1923 PWs) bands (ev): -5.1619 -5.0069 -4.6363 -4.1287 -3.9651 -3.4355 -2.9483 -2.8067 -2.2570 -2.0940 -1.9284 -1.5580 -1.4797 -1.3259 -1.1364 0.0387 1.0521 3.4067 k = 0.3750-0.2165 0.0000 ( 1928 PWs) bands (ev): -5.4175 -5.0281 -4.6627 -4.1456 -3.9579 -3.3177 -2.8956 -2.8680 -2.1510 -2.1456 -1.9988 -1.5321 -1.3801 -1.2517 -1.1803 -1.1765 -0.2072 2.6651 k = 0.4583 0.7939 0.0000 ( 1950 PWs) bands (ev): -5.0991 -5.0579 -4.6989 -4.1964 -3.9856 -3.4626 -3.0038 -2.7122 -2.2427 -1.9373 -1.7411 -1.5378 -1.2781 -1.2765 -1.0457 1.2950 2.1215 2.9307 k = 0.4583-0.2646 0.0000 ( 1938 PWs) bands (ev): -5.2254 -5.1215 -4.7806 -4.2751 -4.0251 -3.4086 -2.9621 -2.6779 -2.1525 -1.8200 -1.7530 -1.4792 -1.1647 -0.9967 -0.9911 0.3673 1.2882 2.9988 ------ SPIN DOWN ---------- k = 0.0417 0.0722 0.0000 ( 1941 PWs) bands (ev): -8.3342 -6.2650 -4.5880 -1.5921 -1.4698 -1.3703 -1.1475 -1.1023 -0.9949 -0.9314 -0.7698 -0.7123 -0.4461 -0.0474 0.0385 0.4833 0.6360 0.7789 k = 0.0417 0.1684 0.0000 ( 1931 PWs) bands (ev): -7.7531 -5.7270 -4.1138 -1.8228 -1.7053 -1.6265 -1.2294 -0.9816 -0.9693 -0.8764 -0.7522 -0.6385 -0.4953 -0.1111 0.1039 0.4437 0.8114 1.0596 k = 0.0417 0.2646 0.0000 ( 1920 PWs) bands (ev): -6.7828 -4.9031 -3.4682 -2.1592 -2.0877 -1.7947 -1.3977 -1.2009 -1.0714 -0.6762 -0.4955 -0.3913 -0.0647 0.0269 0.2802 0.4287 0.8445 1.7260 k = 0.0417 0.3608 0.0000 ( 1920 PWs) bands (ev): -5.6036 -4.1625 -3.1798 -2.4639 -2.4078 -1.5440 -1.4549 -1.0929 -1.0759 -0.7829 -0.1781 0.0149 0.4021 0.4031 0.5706 0.6163 0.8981 2.5966 k = 0.0417 0.4571 0.0000 ( 1936 PWs) bands (ev): -4.5843 -3.8592 -3.3223 -2.6968 -2.5937 -1.5745 -1.1209 -0.9317 -0.7717 -0.2292 -0.0978 0.5792 0.6509 0.8020 0.8234 1.0777 1.2779 3.5508 k = 0.0417 0.5533 0.0000 ( 1935 PWs) bands (ev): -4.1064 -3.8071 -3.4713 -2.8099 -2.6518 -1.6366 -0.9966 -0.9385 -0.4204 -0.0866 0.2872 0.7336 0.8877 0.9359 1.0899 1.8073 1.9881 3.5522 k = 0.0417-0.5052 0.0000 ( 1935 PWs) bands (ev): -4.2673 -3.8194 -3.4127 -2.7713 -2.6349 -1.6153 -1.0030 -0.9740 -0.5499 -0.0911 0.1216 0.7096 0.7960 0.8890 0.9841 1.4178 1.6625 3.7395 k = 0.0417-0.4090 0.0000 ( 1921 PWs) bands (ev): -5.0442 -3.9590 -3.2297 -2.5919 -2.5192 -1.5179 -1.2983 -0.9880 -0.8830 -0.6693 -0.1175 0.2845 0.5490 0.6084 0.7330 0.8272 1.0079 3.0944 k = 0.0417-0.3127 0.0000 ( 1916 PWs) bands (ev): -6.2013 -4.4897 -3.2451 -2.3189 -2.2617 -1.7416 -1.4165 -1.2363 -1.1059 -0.7200 -0.3121 -0.2039 0.1758 0.2113 0.4097 0.4800 0.8630 2.1358 k = 0.0417-0.2165 0.0000 ( 1923 PWs) bands (ev): -7.3088 -5.3346 -3.7875 -1.9889 -1.8976 -1.7326 -1.3245 -1.1018 -1.0208 -0.6907 -0.6880 -0.5433 -0.2942 -0.0876 0.1774 0.4263 0.8282 1.3668 k = 0.0417-0.1203 0.0000 ( 1941 PWs) bands (ev): -8.0985 -6.0442 -4.3907 -1.6845 -1.5392 -1.5137 -1.1530 -1.0383 -0.9538 -0.9264 -0.6867 -0.6853 -0.6548 -0.0840 0.0601 0.4654 0.7940 0.8119 k = 0.0417-0.0241 0.0000 ( 1945 PWs) bands (ev): -8.4536 -6.3779 -4.6901 -1.5484 -1.4429 -1.2819 -1.2044 -1.0761 -1.0390 -0.8989 -0.8265 -0.7468 -0.2272 -0.0239 0.0278 0.4931 0.5444 0.7699 k = 0.1250 0.2165 0.0000 ( 1914 PWs) bands (ev): -6.9843 -5.0539 -3.5445 -2.0438 -2.0078 -1.8531 -1.4778 -1.2361 -1.0617 -0.5996 -0.5319 -0.4692 -0.1010 -0.0872 0.2496 0.4320 0.8408 1.6032 k = 0.1250 0.3127 0.0000 ( 1903 PWs) bands (ev): -5.9050 -4.2562 -2.9968 -2.3262 -2.2302 -1.9377 -1.6602 -1.4064 -1.1427 -0.6264 -0.3259 -0.2444 0.2340 0.3883 0.5310 0.6614 0.9603 2.4122 k = 0.1250 0.4090 0.0000 ( 1914 PWs) bands (ev): -4.7752 -3.7612 -3.0153 -2.5328 -2.4303 -1.6652 -1.4989 -1.1462 -1.0985 -0.8161 -0.2314 0.0651 0.4484 0.7288 0.7738 1.2654 1.5870 3.5090 k = 0.1250 0.5052 0.0000 ( 1940 PWs) bands (ev): -4.0198 -3.6299 -3.2155 -2.6062 -2.5918 -1.7149 -1.1365 -1.0626 -0.8495 -0.4163 -0.2111 0.5099 0.5468 0.7387 0.9368 2.1292 2.6822 4.3361 k = 0.1250 0.6014 0.0000 ( 1950 PWs) bands (ev): -3.8670 -3.6174 -3.2729 -2.6274 -2.6107 -1.7239 -1.0994 -1.0827 -0.7522 -0.2432 -0.1950 0.5858 0.6725 0.7078 0.9266 2.5964 3.1204 4.1109 k = 0.1250-0.4571 0.0000 ( 1923 PWs) bands (ev): -4.3264 -3.6681 -3.1215 -2.5845 -2.5235 -1.6948 -1.2675 -1.0140 -0.9932 -0.6985 -0.2267 0.2882 0.5034 0.7500 0.8894 1.6590 2.1097 4.0697 k = 0.1250-0.3608 0.0000 ( 1898 PWs) bands (ev): -5.3217 -3.9501 -2.9427 -2.4471 -2.3264 -1.7646 -1.6479 -1.3709 -1.1442 -0.7298 -0.2370 -0.1321 0.3647 0.6015 0.6647 0.9318 1.1869 2.9284 k = 0.1250-0.2646 0.0000 ( 1920 PWs) bands (ev): -6.4719 -4.6457 -3.2281 -2.1737 -2.1423 -1.9456 -1.6045 -1.3363 -1.1095 -0.5448 -0.4706 -0.3335 0.0583 0.1455 0.3732 0.4941 0.8741 1.9726 k = 0.1250-0.1684 0.0000 ( 1933 PWs) bands (ev): -7.4169 -5.4259 -3.8552 -1.9324 -1.8474 -1.7331 -1.3353 -1.1172 -1.0158 -0.7354 -0.6237 -0.5834 -0.3208 -0.1277 0.1608 0.4279 0.8231 1.2980 k = 0.1250-0.0722 0.0000 ( 1935 PWs) bands (ev): -7.9824 -5.9368 -4.2965 -1.7343 -1.5962 -1.5527 -1.1747 -0.9842 -0.9602 -0.8754 -0.7909 -0.6655 -0.6091 -0.0911 0.0725 0.4583 0.8014 0.8950 k = 0.2083 0.3608 0.0000 ( 1904 PWs) bands (ev): -4.8371 -3.6808 -2.7134 -2.5471 -2.1084 -1.8714 -1.8548 -1.5649 -1.1612 -0.7810 -0.3408 -0.1036 0.3550 0.7098 0.7900 1.3363 1.6964 3.5062 k = 0.2083 0.4571 0.0000 ( 1931 PWs) bands (ev): -3.9023 -3.4025 -2.8707 -2.6056 -2.2044 -1.9043 -1.4474 -1.2735 -1.1309 -0.9827 -0.4069 0.1827 0.4002 0.7205 0.9348 2.3253 3.0326 4.9212 k = 0.2083 0.5533 0.0000 ( 1944 PWs) bands (ev): -3.4670 -3.3186 -2.9921 -2.5965 -2.2849 -1.9596 -1.2494 -1.1638 -1.0847 -0.8747 -0.3504 0.4647 0.4848 0.6394 0.8268 3.6201 4.4354 4.9409 k = 0.2083 0.6495 0.0000 ( 1938 PWs) bands (ev): -3.6103 -3.3445 -2.9484 -2.6058 -2.2575 -1.9396 -1.2981 -1.1476 -1.1168 -0.9734 -0.3799 0.3454 0.4299 0.6838 0.8992 2.9610 3.8070 5.3095 k = 0.2083-0.4090 0.0000 ( 1920 PWs) bands (ev): -4.3265 -3.5072 -2.7749 -2.5883 -2.1359 -1.8740 -1.6573 -1.4837 -1.1455 -0.8892 -0.3943 0.0315 0.3794 0.7300 0.9004 1.7881 2.3095 4.2060 k = 0.2083-0.3127 0.0000 ( 1898 PWs) bands (ev): -5.3790 -3.9371 -2.7937 -2.4483 -2.1800 -1.9546 -1.7930 -1.5068 -1.1618 -0.6856 -0.2799 -0.2197 0.3112 0.6114 0.6533 0.9570 1.2280 2.9032 k = 0.2083-0.2165 0.0000 ( 1914 PWs) bands (ev): -6.3808 -4.5927 -3.2395 -2.2184 -2.2042 -1.8664 -1.5177 -1.3006 -1.1095 -0.6247 -0.4090 -0.2911 0.1252 0.1499 0.3824 0.4875 0.8696 2.0245 k = 0.2083-0.1203 0.0000 ( 1933 PWs) bands (ev): -7.0955 -5.1567 -3.6557 -2.0744 -1.9824 -1.7489 -1.3342 -1.1210 -1.0391 -0.7210 -0.6029 -0.4759 -0.2173 -0.0378 0.2156 0.4222 0.8348 1.5080 k = 0.2917 0.5052 0.0000 ( 1934 PWs) bands (ev): -3.2428 -3.1328 -2.8454 -2.6347 -2.1547 -1.9530 -1.3420 -1.3153 -1.2184 -1.1446 -0.4409 0.3521 0.3784 0.6396 0.8188 3.8323 4.9032 6.2859 k = 0.2917 0.6014 0.0000 ( 1950 PWs) bands (ev): -3.0775 -3.0578 -2.8508 -2.6509 -2.2280 -1.8956 -1.3324 -1.3235 -1.2344 -1.1744 -0.4195 0.3864 0.4327 0.6014 0.7286 4.7302 5.8051 5.8855 k = 0.2917 0.6976 0.0000 ( 1925 PWs) bands (ev): -3.5294 -3.2544 -2.8460 -2.6213 -2.0835 -2.0163 -1.3909 -1.3041 -1.1716 -1.0754 -0.4478 0.2634 0.3814 0.6864 0.9026 3.0194 3.9307 5.7087 k = 0.2917-0.3608 0.0000 ( 1923 PWs) bands (ev): -4.3289 -3.5719 -2.9304 -2.5767 -2.3344 -1.7822 -1.4844 -1.2166 -1.1090 -0.8892 -0.3231 0.1141 0.4275 0.7348 0.8940 1.7443 2.2433 4.1630 k = 0.2917-0.2646 0.0000 ( 1914 PWs) bands (ev): -5.2090 -3.9630 -3.1049 -2.4757 -2.4742 -1.5537 -1.5096 -1.0934 -1.0881 -0.7808 -0.1754 0.0422 0.4464 0.5931 0.6909 0.8841 1.1091 2.9868 k = 0.2917-0.1684 0.0000 ( 1914 PWs) bands (ev): -5.9391 -4.3428 -3.2277 -2.4075 -2.3336 -1.6224 -1.3941 -1.1392 -1.0983 -0.7773 -0.2279 -0.0785 0.2552 0.3057 0.4642 0.4978 0.8624 2.3203 k = 0.3750 0.6495 0.0000 ( 1936 PWs) bands (ev): -3.2372 -3.1646 -2.8932 -2.6191 -2.1382 -2.0539 -1.2982 -1.1857 -1.1785 -1.1192 -0.3963 0.4176 0.4597 0.6130 0.7611 4.3844 5.1981 5.2672 k = 0.3750 0.7457 0.0000 ( 1948 PWs) bands (ev): -3.7338 -3.4798 -3.1095 -2.5970 -2.4595 -1.8221 -1.1905 -1.1264 -0.9614 -0.6307 -0.2857 0.4973 0.5086 0.6844 0.8998 2.8302 3.5404 4.6954 k = 0.3750-0.3127 0.0000 ( 1923 PWs) bands (ev): -4.3085 -3.7588 -3.2906 -2.6718 -2.6080 -1.6358 -1.1087 -0.9901 -0.7769 -0.2650 -0.1427 0.5373 0.5931 0.7868 0.9060 1.5401 1.9103 3.9219 k = 0.3750-0.2165 0.0000 ( 1928 PWs) bands (ev): -4.8332 -3.9261 -3.3031 -2.6686 -2.5622 -1.5306 -1.1784 -0.8957 -0.8525 -0.3716 -0.0879 0.5421 0.6615 0.6635 0.8248 0.8256 0.9337 3.2748 k = 0.4583 0.7939 0.0000 ( 1950 PWs) bands (ev): -3.9937 -3.7314 -3.4009 -2.7459 -2.6347 -1.6660 -1.0480 -0.9893 -0.5548 -0.1233 0.1023 0.6516 0.7799 0.8001 1.0091 2.2363 2.5779 3.7147 k = 0.4583-0.2646 0.0000 ( 1938 PWs) bands (ev): -4.1994 -3.8370 -3.4752 -2.8181 -2.6521 -1.6201 -0.9707 -0.9437 -0.4106 -0.0786 0.2914 0.7619 0.9186 1.1052 1.1060 1.4542 1.5369 3.5861 the Fermi energy is -0.2641 ev ! total energy = -223.13876296 Ry Harris-Foulkes estimate = -223.13876295 Ry estimated scf accuracy < 5.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -2180.00357508 Ry hartree contribution = 1113.22852052 Ry xc contribution = -98.60632701 Ry ewald contribution = 942.24260517 Ry smearing contrib. (-TS) = 0.00001344 Ry total magnetization = 5.26 Bohr mag/cell absolute magnetization = 5.84 Bohr mag/cell convergence has been achieved in 23 iterations Writing output data file sr.save init_run : 1.80s CPU 1.82s WALL ( 1 calls) electrons : 84.83s CPU 85.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.15s CPU 1.17s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 64.61s CPU 65.14s WALL ( 23 calls) sum_band : 13.70s CPU 13.89s WALL ( 23 calls) v_of_rho : 2.78s CPU 2.81s WALL ( 24 calls) newd : 2.94s CPU 3.07s WALL ( 24 calls) mix_rho : 0.94s CPU 0.97s WALL ( 23 calls) Called by c_bands: init_us_2 : 1.48s CPU 1.57s WALL ( 3948 calls) cegterg : 59.95s CPU 60.45s WALL ( 1932 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.08s WALL ( 1932 calls) addusdens : 3.39s CPU 3.52s WALL ( 23 calls) Called by *egterg: h_psi : 35.97s CPU 36.41s WALL ( 4923 calls) s_psi : 6.78s CPU 7.01s WALL ( 4923 calls) g_psi : 0.20s CPU 0.18s WALL ( 2907 calls) cdiaghg : 2.74s CPU 2.65s WALL ( 4839 calls) Called by h_psi: h_psi:pot : 35.72s CPU 36.18s WALL ( 4923 calls) h_psi:calbec : 7.97s CPU 8.23s WALL ( 4923 calls) vloc_psi : 20.54s CPU 20.89s WALL ( 4923 calls) add_vuspsi : 7.21s CPU 7.05s WALL ( 4923 calls) General routines calbec : 11.78s CPU 12.09s WALL ( 6855 calls) fft : 0.80s CPU 0.78s WALL ( 734 calls) ffts : 0.36s CPU 0.32s WALL ( 1924 calls) fftw : 20.04s CPU 20.24s WALL ( 185996 calls) interpolate : 0.14s CPU 0.14s WALL ( 94 calls) davcio : 0.00s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 6.23s CPU 6.12s WALL ( 188654 calls) PWSCF : 1m26.75s CPU 1m27.73s WALL This run was terminated on: 10: 1:18 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=