Program PWSCF v.5.4.0 starts on 12Feb2017 at 10:59:29 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 54 16 1454 1192 186 Max 63 55 17 1457 1207 188 Sum 2245 1969 583 52403 43221 6719 bravais-lattice index = 14 lattice parameter (alat) = 13.3976 a.u. unit-cell volume = 1263.8386 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 1 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.397590 celldm(2)= 1.000000 celldm(3)= 0.606849 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 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 0.606849 ) 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 1.647855 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 S 6.00 32.06500 S( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity 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 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2022831 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2022831 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2022831 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2022831 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2746426), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5492851), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8239277), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2746426), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 0.5492851), wk = 0.0625000 k( 8) = ( 0.0000000 0.2886751 -0.8239277), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2746426), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5492851), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8239277), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2746426), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5492851), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8239277), wk = 0.0625000 k( 17) = ( 0.0000000 0.2886751 -0.2746426), wk = 0.0625000 k( 18) = ( 0.0000000 0.2886751 -0.5492851), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 17) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0625000 k( 18) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0625000 Dense grid: 52403 G-vectors FFT dimensions: ( 60, 60, 36) Smooth grid: 43221 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 308, 64) NL pseudopotentials 0.72 Mb ( 154, 306) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1456) G-vector shells 0.01 Mb ( 679) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 308, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.60 Mb ( 306, 2, 64) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 53.99971, renormalised to 54.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 14.3 secs total energy = -188.30866948 Ry Harris-Foulkes estimate = -188.33876805 Ry estimated scf accuracy < 0.11775730 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 1.1 total cpu time spent up to now is 18.2 secs total energy = -188.31348323 Ry Harris-Foulkes estimate = -188.31428931 Ry estimated scf accuracy < 0.00579185 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 6.0 total cpu time spent up to now is 25.4 secs total energy = -188.31485144 Ry Harris-Foulkes estimate = -188.31522269 Ry estimated scf accuracy < 0.00059644 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 5.3 total cpu time spent up to now is 32.1 secs total energy = -188.31500927 Ry Harris-Foulkes estimate = -188.31511615 Ry estimated scf accuracy < 0.00020514 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 2.2 total cpu time spent up to now is 36.9 secs total energy = -188.31505552 Ry Harris-Foulkes estimate = -188.31505914 Ry estimated scf accuracy < 0.00000704 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 3.1 total cpu time spent up to now is 42.2 secs total energy = -188.31505809 Ry Harris-Foulkes estimate = -188.31505820 Ry estimated scf accuracy < 0.00000035 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 2.9 total cpu time spent up to now is 47.4 secs total energy = -188.31505817 Ry Harris-Foulkes estimate = -188.31505817 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 3.4 total cpu time spent up to now is 53.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5435 PWs) bands (ev): -11.5819 -11.5819 -11.1096 -11.1096 -10.9732 -10.9732 -6.4991 -6.4991 -6.4987 -6.4987 -6.3104 -6.3104 -6.3099 -6.3099 -5.9895 -5.9895 -5.9885 -5.9885 -0.3433 -0.3433 -0.3389 -0.3389 -0.1863 -0.1863 -0.1861 -0.1861 0.6978 0.6978 0.7059 0.7059 1.0106 1.0106 2.0809 2.0809 2.0919 2.0919 2.5399 2.5399 2.6867 2.6867 2.7788 2.7788 2.7819 2.7819 3.2110 3.2110 3.2154 3.2154 4.1684 4.1684 4.2419 4.2419 5.0134 5.0134 8.2710 8.2710 8.4327 8.4327 8.4365 8.4365 8.6399 8.6399 8.7708 8.7708 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2746 ( 5411 PWs) bands (ev): -11.4062 -11.4057 -10.9436 -10.9428 -10.8089 -10.8081 -7.6247 -7.6228 -7.5208 -7.5188 -7.3541 -7.3519 -5.5057 -5.5025 -5.2529 -5.2501 -4.6054 -4.6039 -0.8188 -0.8098 -0.5677 -0.5545 -0.3289 -0.3058 -0.1302 -0.1080 0.2919 0.3150 1.0927 1.1125 1.1176 1.1221 1.6848 1.7058 2.1367 2.1586 2.1924 2.2169 2.7109 2.7301 2.8142 2.8500 3.3416 3.3671 3.4087 3.4347 3.7856 3.8085 4.2638 4.3015 4.6521 4.6701 5.0001 5.0288 7.5993 7.6158 7.8834 7.8993 8.3677 8.3760 8.3943 8.4080 8.5896 8.5977 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5493 ( 5404 PWs) bands (ev): -10.8851 -10.8839 -10.4540 -10.4525 -10.3241 -10.3225 -8.9119 -8.9098 -8.6648 -8.6624 -8.5357 -8.5331 -4.5746 -4.5694 -4.3631 -4.3581 -3.6226 -3.6191 -1.0774 -1.0604 -0.9708 -0.9541 -0.8189 -0.8044 -0.4643 -0.4456 -0.0634 -0.0441 0.5695 0.5898 1.0525 1.0785 1.3571 1.3788 1.4027 1.4057 3.4192 3.4365 3.4394 3.4859 3.7267 3.7455 3.9146 3.9533 4.0634 4.0784 4.2051 4.2301 4.5315 4.5709 4.6855 4.7387 5.2604 5.3116 7.1241 7.1433 7.3372 7.3584 7.9219 7.9366 8.0989 8.1066 8.4966 8.5151 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8239 ( 5416 PWs) bands (ev): -10.0390 -10.0390 -10.0373 -10.0373 -9.6725 -9.6725 -9.6704 -9.6704 -9.5483 -9.5483 -9.5461 -9.5461 -3.9278 -3.9278 -3.8151 -3.8151 -3.6490 -3.6490 -1.5539 -1.5539 -0.8680 -0.8680 -0.7484 -0.7484 -0.3160 -0.3160 -0.2983 -0.2983 0.1167 0.1167 0.1385 0.1385 1.5207 1.5207 1.5373 1.5373 3.6644 3.6644 3.6976 3.6976 4.3761 4.3761 4.4628 4.4628 4.5266 4.5266 4.5487 4.5487 4.6638 4.6638 5.0717 5.0717 5.1204 5.1204 7.4339 7.4339 7.4495 7.4495 7.4612 7.4612 7.5800 7.5800 7.6427 7.6427 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5387 PWs) bands (ev): -11.5028 -11.5028 -11.1556 -11.1555 -11.0292 -11.0291 -6.6083 -6.6077 -6.5182 -6.5168 -6.1821 -6.1812 -6.1501 -6.1496 -6.0832 -6.0820 -5.9891 -5.9888 -0.4508 -0.4460 -0.3831 -0.3722 -0.1628 -0.1538 -0.0462 -0.0420 0.3487 0.3691 0.7297 0.7338 1.3117 1.3310 1.8512 1.8546 2.0560 2.0610 2.4057 2.4086 2.5948 2.5981 2.7992 2.8046 3.0606 3.0639 3.1907 3.1952 3.4143 3.4175 4.2457 4.2474 4.3147 4.3179 4.8814 4.8831 7.8628 7.8693 7.9891 7.9930 8.3224 8.3267 8.5949 8.5963 8.7877 8.7975 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2746 ( 5395 PWs) bands (ev): -11.3288 -11.3282 -10.9869 -10.9862 -10.8651 -10.8643 -7.5881 -7.5861 -7.5259 -7.5239 -7.3894 -7.3873 -5.4098 -5.4068 -5.1901 -5.1873 -4.7346 -4.7327 -0.7448 -0.7335 -0.4665 -0.4538 -0.3104 -0.2870 0.0031 0.0236 0.1448 0.1672 0.4824 0.5033 1.5061 1.5228 1.7333 1.7491 1.9444 1.9641 2.4211 2.4433 2.6324 2.6578 2.8568 2.8868 3.3297 3.3536 3.4985 3.5265 3.6736 3.6937 4.4282 4.4604 4.5313 4.5520 4.9004 4.9331 7.6379 7.6512 7.9994 8.0085 8.2584 8.2714 8.3109 8.3145 8.3685 8.3708 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5493 ( 5401 PWs) bands (ev): -10.8125 -10.8113 -10.4920 -10.4905 -10.3788 -10.3773 -8.8594 -8.8572 -8.6839 -8.6816 -8.5707 -8.5681 -4.5069 -4.5020 -4.3088 -4.3039 -3.7621 -3.7582 -1.0503 -1.0348 -1.0158 -0.9995 -0.5547 -0.5391 -0.3754 -0.3563 -0.1852 -0.1659 0.7575 0.7652 0.8005 0.8042 1.2404 1.2629 1.5682 1.5810 3.2893 3.3127 3.4142 3.4332 3.6777 3.7097 3.8258 3.8535 4.0357 4.0478 4.2959 4.3088 4.3325 4.3446 4.7636 4.7932 5.1903 5.2330 7.3163 7.3361 7.4659 7.4862 7.9299 7.9369 7.9934 7.9963 8.3029 8.3076 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.8239 ( 5398 PWs) bands (ev): -9.9814 -9.9812 -9.9734 -9.9732 -9.7158 -9.7150 -9.6933 -9.6926 -9.6017 -9.6008 -9.5741 -9.5733 -3.9025 -3.9021 -3.8222 -3.8216 -3.6216 -3.6215 -1.5237 -1.5226 -1.1105 -1.1101 -0.9083 -0.9069 -0.0628 -0.0603 -0.0237 -0.0206 0.3207 0.3296 0.3754 0.3860 1.1783 1.1967 1.2759 1.2960 3.6774 3.7031 3.8096 3.8316 4.1464 4.1623 4.3485 4.3638 4.3789 4.3930 4.4495 4.4615 4.7277 4.7571 4.9396 4.9725 5.0609 5.0851 7.1098 7.1274 7.3857 7.3951 7.5912 7.5945 7.7918 7.8118 7.9268 7.9405 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5390 PWs) bands (ev): -11.3334 -11.3334 -11.2906 -11.2906 -11.0870 -11.0870 -6.6745 -6.6745 -6.3636 -6.3636 -6.3278 -6.3278 -6.0857 -6.0857 -6.0078 -6.0078 -6.0017 -6.0017 -0.5410 -0.5410 -0.3452 -0.3452 -0.2563 -0.2563 0.0974 0.0974 0.2864 0.2864 0.7469 0.7469 1.4455 1.4455 1.6025 1.6025 2.0618 2.0618 2.4537 2.4537 2.5020 2.5020 2.7433 2.7433 3.1394 3.1394 3.1889 3.1889 3.6263 3.6263 4.3710 4.3710 4.5475 4.5475 4.5741 4.5741 7.5860 7.5860 7.8739 7.8739 8.4808 8.4808 8.5359 8.5359 8.7186 8.7186 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2746 ( 5370 PWs) bands (ev): -11.1624 -11.1617 -11.1203 -11.1196 -10.9208 -10.9200 -7.5592 -7.5572 -7.4973 -7.4953 -7.4471 -7.4450 -5.2804 -5.2776 -5.0384 -5.0358 -4.9919 -4.9895 -0.5217 -0.5071 -0.4490 -0.4347 -0.2341 -0.2124 -0.1450 -0.1267 0.0568 0.0798 0.3608 0.3814 1.5178 1.5393 1.6736 1.6926 1.9086 1.9201 2.5743 2.5959 2.7191 2.7495 2.7727 2.7964 3.2791 3.3038 3.5050 3.5295 3.5777 3.6065 4.5058 4.5328 4.6237 4.6550 4.7994 4.8276 7.7346 7.7437 7.7992 7.8099 8.0223 8.0294 8.2986 8.3078 8.5809 8.5855 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5493 ( 5398 PWs) bands (ev): -10.6565 -10.6552 -10.6168 -10.6154 -10.4304 -10.4289 -8.7681 -8.7657 -8.7269 -8.7246 -8.6207 -8.6183 -4.4300 -4.4254 -4.1084 -4.1042 -4.0584 -4.0536 -1.0992 -1.0849 -0.7920 -0.7755 -0.7099 -0.6921 -0.1722 -0.1546 0.0584 0.0764 0.2479 0.2682 1.1218 1.1410 1.2336 1.2534 1.5217 1.5429 3.1459 3.1651 3.4150 3.4345 3.5513 3.5764 3.7395 3.7668 3.9085 3.9231 4.1532 4.1840 4.3714 4.4003 4.8966 4.9157 5.1198 5.1535 7.3346 7.3415 7.9075 7.9123 7.9275 7.9407 8.0082 8.0125 8.1630 8.1718 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.8239 ( 5400 PWs) bands (ev): -9.8712 -9.8712 -9.8614 -9.8614 -9.8184 -9.8184 -9.7317 -9.7317 -9.6817 -9.6817 -9.5982 -9.5982 -3.8694 -3.8694 -3.8240 -3.8240 -3.5925 -3.5925 -1.4187 -1.4187 -1.3458 -1.3458 -1.1237 -1.1237 0.2587 0.2587 0.5020 0.5020 0.5364 0.5364 0.6246 0.6246 0.8313 0.8313 0.8642 0.8642 3.4659 3.4659 3.8833 3.8833 3.9313 3.9313 4.1676 4.1676 4.3366 4.3366 4.4013 4.4013 4.7296 4.7296 4.7726 4.7726 5.2600 5.2600 6.9874 6.9874 7.6794 7.6794 7.7185 7.7185 7.8438 7.8438 8.0026 8.0026 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5399 PWs) bands (ev): -11.3711 -11.3710 -11.2230 -11.2229 -11.1177 -11.1176 -6.5707 -6.5700 -6.5267 -6.5259 -6.2978 -6.2965 -6.0613 -6.0611 -6.0260 -6.0257 -5.9804 -5.9803 -0.4661 -0.4645 -0.4602 -0.4553 -0.3060 -0.2958 0.2030 0.2058 0.3590 0.3694 0.6363 0.6367 1.4778 1.4859 1.7139 1.7200 2.0302 2.0423 2.1794 2.1867 2.4930 2.4950 2.8363 2.8406 3.0813 3.0831 3.3583 3.3617 3.5591 3.5614 4.4065 4.4067 4.4275 4.4276 4.6764 4.6804 7.7764 7.7831 7.8022 7.8031 8.2261 8.2302 8.4179 8.4240 8.7356 8.7385 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2746 ( 5400 PWs) bands (ev): -11.1993 -11.1986 -11.0542 -11.0535 -10.9506 -10.9499 -7.5457 -7.5437 -7.5111 -7.5091 -7.4449 -7.4428 -5.2456 -5.2428 -5.1326 -5.1299 -4.9351 -4.9327 -0.5774 -0.5637 -0.4054 -0.3889 -0.2482 -0.2300 -0.0817 -0.0627 0.0758 0.0955 0.3102 0.3306 1.5795 1.5998 1.7069 1.7245 1.8306 1.8470 2.5134 2.5341 2.6685 2.6920 2.7974 2.8202 3.3315 3.3592 3.5045 3.5283 3.5832 3.6116 4.5301 4.5573 4.6000 4.6284 4.8216 4.8532 7.6841 7.6965 7.8968 7.9082 8.0789 8.0865 8.2870 8.2902 8.4830 8.4903 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5493 ( 5394 PWs) bands (ev): -10.6908 -10.6895 -10.5557 -10.5543 -10.4577 -10.4563 -8.7820 -8.7797 -8.7022 -8.6998 -8.6310 -8.6287 -4.3672 -4.3627 -4.2398 -4.2350 -3.9922 -3.9878 -1.0185 -1.0039 -0.9335 -0.9174 -0.6431 -0.6258 -0.1905 -0.1735 -0.0062 0.0133 0.3433 0.3631 1.0757 1.0953 1.3312 1.3519 1.4631 1.4817 3.2173 3.2377 3.3637 3.3879 3.5540 3.5760 3.7328 3.7558 3.8492 3.8750 4.1546 4.1707 4.4568 4.4741 4.8083 4.8345 5.1102 5.1405 7.5299 7.5364 7.7229 7.7273 7.8268 7.8347 8.0568 8.0639 8.1484 8.1621 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.8239 ( 5406 PWs) bands (ev): -9.8888 -9.8886 -9.8753 -9.8753 -9.7744 -9.7743 -9.7339 -9.7338 -9.6620 -9.6619 -9.6290 -9.6290 -3.8698 -3.8697 -3.7805 -3.7804 -3.6354 -3.6353 -1.4248 -1.4235 -1.3425 -1.3423 -1.1373 -1.1357 0.2732 0.2759 0.3619 0.3628 0.5781 0.5786 0.6697 0.6722 0.7954 0.7982 0.9958 1.0005 3.6594 3.6660 3.7040 3.7114 3.9139 3.9210 4.0796 4.0826 4.1921 4.1957 4.2792 4.2797 4.8742 4.8837 4.9762 4.9818 5.1220 5.1301 7.1919 7.2089 7.4806 7.4869 7.7350 7.7414 7.7563 7.7649 8.2322 8.2422 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2746 ( 5395 PWs) bands (ev): -11.3284 -11.3278 -10.9897 -10.9890 -10.8626 -10.8619 -7.6021 -7.6002 -7.5105 -7.5085 -7.3907 -7.3885 -5.3924 -5.3894 -5.2146 -5.2118 -4.7280 -4.7262 -0.7283 -0.7175 -0.4757 -0.4601 -0.2376 -0.2161 -0.0937 -0.0732 0.0569 0.0759 0.6185 0.6373 1.5043 1.5167 1.6993 1.7201 1.9625 1.9809 2.3926 2.4235 2.6692 2.6921 2.8529 2.8788 3.2740 3.3012 3.5405 3.5650 3.6512 3.6767 4.4053 4.4385 4.5657 4.5858 4.9108 4.9438 7.5464 7.5618 8.0697 8.0751 8.1848 8.1920 8.3142 8.3229 8.5824 8.5873 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5493 ( 5401 PWs) bands (ev): -10.8115 -10.8103 -10.4979 -10.4964 -10.3736 -10.3721 -8.8637 -8.8615 -8.6720 -8.6696 -8.5790 -8.5765 -4.4899 -4.4849 -4.3263 -4.3215 -3.7623 -3.7585 -1.0928 -1.0771 -0.9661 -0.9499 -0.5686 -0.5532 -0.3596 -0.3406 -0.1891 -0.1691 0.7453 0.7635 0.7906 0.8105 1.1966 1.2189 1.6529 1.6638 3.2598 3.2761 3.4189 3.4525 3.6489 3.6775 3.7673 3.7730 3.9397 3.9729 4.3072 4.3398 4.4645 4.4725 4.7959 4.8342 5.2027 5.2426 7.3415 7.3672 7.5094 7.5300 7.8309 7.8401 7.9890 7.9939 8.2364 8.2410 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2705 ev ! total energy = -188.31505818 Ry Harris-Foulkes estimate = -188.31505818 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -3.01752081 Ry hartree contribution = 25.84711420 Ry xc contribution = -45.68975135 Ry ewald contribution = -165.45490023 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file S.save init_run : 3.70s CPU 1.94s WALL ( 1 calls) electrons : 92.57s CPU 50.37s WALL ( 1 calls) Called by init_run: wfcinit : 2.79s CPU 1.45s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 74.66s CPU 40.30s WALL ( 9 calls) sum_band : 14.30s CPU 8.18s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.14s CPU 0.07s WALL ( 9 calls) newd : 3.86s CPU 2.01s WALL ( 9 calls) mix_rho : 0.04s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.16s WALL ( 342 calls) cegterg : 70.29s CPU 38.08s WALL ( 162 calls) Called by sum_band: sum_band:bec : 5.31s CPU 2.85s WALL ( 162 calls) addusdens : 0.55s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 44.16s CPU 24.21s WALL ( 703 calls) s_psi : 5.98s CPU 3.07s WALL ( 703 calls) g_psi : 0.08s CPU 0.04s WALL ( 523 calls) cdiaghg : 16.24s CPU 8.64s WALL ( 667 calls) cegterg:over : 2.58s CPU 1.32s WALL ( 523 calls) cegterg:upda : 1.67s CPU 0.92s WALL ( 523 calls) cegterg:last : 0.46s CPU 0.29s WALL ( 162 calls) cdiaghg:chol : 0.90s CPU 0.48s WALL ( 667 calls) cdiaghg:inve : 0.55s CPU 0.31s WALL ( 667 calls) cdiaghg:para : 0.94s CPU 0.53s WALL ( 1334 calls) Called by h_psi: h_psi:vloc : 31.97s CPU 17.94s WALL ( 703 calls) h_psi:vnl : 12.09s CPU 6.22s WALL ( 703 calls) add_vuspsi : 7.67s CPU 3.92s WALL ( 703 calls) General routines calbec : 5.96s CPU 3.12s WALL ( 865 calls) fft : 0.35s CPU 0.19s WALL ( 273 calls) ffts : 0.11s CPU 0.05s WALL ( 72 calls) fftw : 36.74s CPU 20.86s WALL ( 141580 calls) interpolate : 0.13s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 16.36s CPU 9.12s WALL ( 141925 calls) PWSCF : 1m38.64s CPU 0m55.10s WALL This run was terminated on: 11: 0:24 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=