Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:21: 3 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 228 228 61 13597 13597 1886 Max 229 229 62 13602 13602 1889 Sum 8213 8213 2201 489541 489541 67933 bravais-lattice index = 14 lattice parameter (alat) = 16.2385 a.u. unit-cell volume = 3466.3994 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 16.238523 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.308667 celldm(5)= -0.308667 celldm(6)= -0.308667 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.308667 0.951170 0.000000 ) a(3) = ( -0.308667 -0.424680 0.851100 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.324513 0.524593 ) b(2) = ( 0.000000 1.051337 0.524593 ) b(3) = ( 0.000000 0.000000 1.174949 ) 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 PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3916498), wk = 0.0740741 k( 3) = ( 0.0000000 0.3504455 0.1748643), wk = 0.0740741 k( 4) = ( 0.0000000 0.3504455 0.5665141), wk = 0.0740741 k( 5) = ( 0.0000000 0.3504455 -0.2167856), wk = 0.0740741 k( 6) = ( 0.3333333 0.1081710 0.1748643), wk = 0.0740741 k( 7) = ( 0.3333333 0.1081710 0.5665141), wk = 0.0740741 k( 8) = ( 0.3333333 0.1081710 -0.2167856), wk = 0.0740741 k( 9) = ( 0.3333333 0.4586166 0.3497285), wk = 0.0740741 k( 10) = ( 0.3333333 0.4586166 0.7413784), wk = 0.0740741 k( 11) = ( 0.3333333 0.4586166 -0.0419213), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2422745 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2422745 0.3916498), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2422745 -0.3916498), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 489541 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.48 Mb ( 3404, 144) NL pseudopotentials 18.08 Mb ( 1702, 696) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.10 Mb ( 13599) G-vector shells 0.08 Mb ( 10412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 29.92 Mb ( 3404, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 3.06 Mb ( 696, 2, 144) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 119.96845, renormalised to 120.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 25.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 72.1 secs total energy = -459.78561551 Ry Harris-Foulkes estimate = -461.40857876 Ry estimated scf accuracy < 2.14690784 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 3.0 total cpu time spent up to now is 133.7 secs total energy = -459.61938532 Ry Harris-Foulkes estimate = -462.35279720 Ry estimated scf accuracy < 7.03254563 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 3.0 total cpu time spent up to now is 186.3 secs total energy = -460.94491442 Ry Harris-Foulkes estimate = -461.01164079 Ry estimated scf accuracy < 0.16100296 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 2.3 total cpu time spent up to now is 237.4 secs total energy = -460.97766916 Ry Harris-Foulkes estimate = -460.98694646 Ry estimated scf accuracy < 0.02019501 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 2.9 total cpu time spent up to now is 289.5 secs total energy = -460.98215055 Ry Harris-Foulkes estimate = -460.98518198 Ry estimated scf accuracy < 0.00772706 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-06, avg # of iterations = 3.4 total cpu time spent up to now is 339.7 secs total energy = -460.98371751 Ry Harris-Foulkes estimate = -460.98373721 Ry estimated scf accuracy < 0.00014511 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 4.5 total cpu time spent up to now is 396.5 secs total energy = -460.98378426 Ry Harris-Foulkes estimate = -460.98377550 Ry estimated scf accuracy < 0.00001563 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 2.5 total cpu time spent up to now is 448.4 secs total energy = -460.98380059 Ry Harris-Foulkes estimate = -460.98379137 Ry estimated scf accuracy < 0.00000279 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 501.8 secs total energy = -460.98380979 Ry Harris-Foulkes estimate = -460.98380536 Ry estimated scf accuracy < 0.00000132 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 557.3 secs total energy = -460.98381692 Ry Harris-Foulkes estimate = -460.98381716 Ry estimated scf accuracy < 0.00000052 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 3.0 total cpu time spent up to now is 618.1 secs total energy = -460.98382216 Ry Harris-Foulkes estimate = -460.98382218 Ry estimated scf accuracy < 0.00000029 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 672.3 secs total energy = -460.98382289 Ry Harris-Foulkes estimate = -460.98382291 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 3.0 total cpu time spent up to now is 727.5 secs total energy = -460.98382313 Ry Harris-Foulkes estimate = -460.98382312 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 3.0 total cpu time spent up to now is 782.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 61141 PWs) bands (ev): -40.6186 -40.6186 -40.6180 -40.6180 -40.6179 -40.6179 -40.6179 -40.6179 -40.6178 -40.6178 -40.6178 -40.6178 -9.1376 -9.1376 -8.3413 -8.3413 -8.2461 -8.2461 -8.2427 -8.2427 -7.6744 -7.6744 -7.6718 -7.6718 -7.2170 -7.2170 -7.1990 -7.1990 -7.1661 -7.1661 -7.1471 -7.1471 -7.1059 -7.1059 -7.0923 -7.0923 -4.1390 -4.1390 -4.1352 -4.1352 -3.2505 -3.2505 -3.2502 -3.2502 -3.0774 -3.0774 -2.7115 -2.7115 0.1935 0.1935 0.3986 0.3986 0.4016 0.4016 0.4578 0.4578 0.5788 0.5788 0.6009 0.6009 0.6304 0.6304 0.9825 0.9825 1.0068 1.0068 1.2795 1.2795 1.4269 1.4269 1.5295 1.5295 1.5913 1.5913 2.1185 2.1185 2.1291 2.1291 2.4344 2.4344 2.4719 2.4719 2.4805 2.4805 2.5439 2.5439 2.5569 2.5569 2.6179 2.6179 2.6254 2.6254 3.1167 3.1167 3.1463 3.1463 3.2219 3.2219 3.2368 3.2368 3.4550 3.4550 3.5734 3.5734 3.5815 3.5815 3.6130 3.6130 3.6404 3.6404 3.9678 3.9678 4.0069 4.0069 4.1437 4.1437 4.1525 4.1525 4.3571 4.3571 5.9005 5.9005 6.4604 6.4604 6.7394 6.7394 6.9278 6.9278 7.3797 7.3797 7.4644 7.4644 7.5781 7.5781 7.6479 7.6479 7.8031 7.8031 8.2862 8.2862 8.4855 8.4856 8.5097 8.5097 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.3916 ( 61200 PWs) bands (ev): -40.6185 -40.6185 -40.6182 -40.6182 -40.6181 -40.6181 -40.6179 -40.6179 -40.6177 -40.6177 -40.6177 -40.6177 -8.9976 -8.9976 -8.6157 -8.6157 -8.2834 -8.2834 -8.1391 -8.1391 -7.8359 -7.8359 -7.6069 -7.6069 -7.2661 -7.2661 -7.1857 -7.1857 -7.1407 -7.1407 -7.1136 -7.1136 -7.0485 -7.0485 -6.9642 -6.9642 -4.2256 -4.2256 -4.0072 -4.0072 -3.3389 -3.3389 -3.1655 -3.1655 -2.9304 -2.9304 -2.8696 -2.8696 -0.0440 -0.0440 0.0320 0.0320 0.3677 0.3677 0.5119 0.5119 0.5627 0.5627 0.6658 0.6658 0.8470 0.8470 0.9131 0.9131 1.0381 1.0381 1.3057 1.3057 1.3661 1.3661 1.5142 1.5142 1.7371 1.7371 1.7994 1.7994 2.0924 2.0924 2.1512 2.1512 2.4571 2.4571 2.5110 2.5110 2.5706 2.5706 2.6969 2.6969 2.8434 2.8434 2.8845 2.8845 3.0922 3.0922 3.1898 3.1898 3.2685 3.2685 3.3720 3.3720 3.4104 3.4104 3.5858 3.5858 3.6836 3.6836 3.7707 3.7707 3.8212 3.8212 3.8875 3.8875 4.0105 4.0105 4.0807 4.0807 4.1770 4.1770 4.2705 4.2705 6.0626 6.0626 6.4571 6.4571 6.8441 6.8441 7.0801 7.0801 7.3113 7.3113 7.4600 7.4600 7.5899 7.5899 7.7198 7.7198 8.0077 8.0077 8.1734 8.1734 8.3167 8.3167 8.5514 8.5515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3504 0.1749 ( 61200 PWs) bands (ev): -40.6185 -40.6185 -40.6182 -40.6182 -40.6181 -40.6181 -40.6179 -40.6179 -40.6177 -40.6177 -40.6177 -40.6177 -8.9976 -8.9976 -8.6157 -8.6157 -8.2834 -8.2834 -8.1391 -8.1391 -7.8359 -7.8359 -7.6069 -7.6069 -7.2661 -7.2661 -7.1857 -7.1857 -7.1407 -7.1407 -7.1136 -7.1136 -7.0485 -7.0485 -6.9642 -6.9642 -4.2256 -4.2256 -4.0072 -4.0072 -3.3389 -3.3389 -3.1655 -3.1655 -2.9304 -2.9304 -2.8696 -2.8696 -0.0440 -0.0440 0.0320 0.0320 0.3677 0.3677 0.5119 0.5119 0.5627 0.5627 0.6658 0.6658 0.8470 0.8470 0.9131 0.9131 1.0381 1.0381 1.3057 1.3057 1.3661 1.3661 1.5142 1.5142 1.7371 1.7371 1.7994 1.7994 2.0924 2.0924 2.1512 2.1512 2.4571 2.4571 2.5110 2.5110 2.5706 2.5706 2.6969 2.6969 2.8434 2.8434 2.8845 2.8845 3.0923 3.0923 3.1898 3.1898 3.2685 3.2685 3.3720 3.3720 3.4104 3.4104 3.5858 3.5858 3.6836 3.6836 3.7707 3.7707 3.8212 3.8212 3.8875 3.8875 4.0105 4.0105 4.0807 4.0807 4.1771 4.1771 4.2705 4.2705 6.0626 6.0626 6.4571 6.4571 6.8441 6.8441 7.0801 7.0801 7.3113 7.3113 7.4600 7.4600 7.5899 7.5899 7.7198 7.7198 8.0077 8.0077 8.1734 8.1734 8.3167 8.3167 8.5514 8.5515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3504 0.5665 ( 61218 PWs) bands (ev): -40.6183 -40.6183 -40.6183 -40.6183 -40.6181 -40.6181 -40.6179 -40.6179 -40.6177 -40.6177 -40.6177 -40.6177 -8.8344 -8.8344 -8.6302 -8.6302 -8.5601 -8.5601 -8.1383 -8.1383 -7.7552 -7.7552 -7.6881 -7.6881 -7.2568 -7.2568 -7.1630 -7.1630 -7.1114 -7.1114 -7.0919 -7.0919 -6.9875 -6.9875 -6.9587 -6.9587 -4.1549 -4.1549 -3.9669 -3.9669 -3.5149 -3.5149 -3.0794 -3.0794 -2.9868 -2.9868 -2.7605 -2.7605 -0.1501 -0.1501 0.0200 0.0200 0.1528 0.1528 0.3074 0.3074 0.5036 0.5036 0.6002 0.6002 0.7757 0.7757 0.9958 0.9958 1.1517 1.1517 1.2762 1.2762 1.4856 1.4856 1.6179 1.6179 1.6803 1.6803 1.9451 1.9451 2.1196 2.1196 2.2102 2.2102 2.2551 2.2551 2.4696 2.4696 2.5995 2.5995 2.7686 2.7686 2.8753 2.8753 2.9955 2.9955 3.0348 3.0348 3.1729 3.1729 3.2277 3.2277 3.3504 3.3504 3.4792 3.4792 3.6365 3.6365 3.7535 3.7535 3.7621 3.7621 3.9376 3.9376 3.9832 3.9832 4.0008 4.0008 4.1077 4.1077 4.1474 4.1474 4.3507 4.3507 6.2735 6.2735 6.5085 6.5085 6.8627 6.8627 7.1207 7.1207 7.3965 7.3965 7.5091 7.5091 7.5782 7.5782 7.7397 7.7397 7.9475 7.9475 8.0905 8.0905 8.2003 8.2003 8.3207 8.3207 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3504-0.2168 ( 61174 PWs) bands (ev): -40.6185 -40.6185 -40.6182 -40.6182 -40.6180 -40.6180 -40.6179 -40.6179 -40.6178 -40.6178 -40.6178 -40.6178 -8.9352 -8.9352 -8.6015 -8.6015 -8.4388 -8.4388 -7.9745 -7.9745 -7.9528 -7.9528 -7.7103 -7.7103 -7.2770 -7.2770 -7.1418 -7.1418 -7.1270 -7.1270 -7.0470 -7.0470 -7.0039 -7.0039 -6.9851 -6.9851 -4.0843 -4.0843 -3.9730 -3.9730 -3.5874 -3.5874 -3.1053 -3.1053 -2.9553 -2.9553 -2.7328 -2.7328 -0.2666 -0.2666 0.0911 0.0911 0.1375 0.1375 0.2647 0.2647 0.4785 0.4785 0.7289 0.7289 0.8156 0.8156 0.9314 0.9314 1.1569 1.1569 1.3569 1.3569 1.5679 1.5679 1.6832 1.6832 1.8387 1.8387 1.9283 1.9283 2.0061 2.0061 2.2195 2.2195 2.3319 2.3319 2.4166 2.4166 2.5198 2.5198 2.6569 2.6569 2.7967 2.7967 2.9842 2.9842 3.0735 3.0735 3.1457 3.1457 3.2227 3.2227 3.3390 3.3390 3.4174 3.4174 3.6048 3.6048 3.6750 3.6750 3.7646 3.7646 3.8725 3.8725 3.9027 3.9027 4.0259 4.0259 4.1350 4.1350 4.2081 4.2081 4.5269 4.5269 6.3100 6.3100 6.4991 6.4991 6.8213 6.8213 7.1236 7.1236 7.3292 7.3292 7.4144 7.4144 7.5613 7.5613 7.7089 7.7089 7.9701 7.9701 8.0749 8.0749 8.2331 8.2331 8.5052 8.5053 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1082 0.1749 ( 61200 PWs) bands (ev): -40.6185 -40.6185 -40.6182 -40.6182 -40.6181 -40.6181 -40.6179 -40.6179 -40.6177 -40.6177 -40.6177 -40.6177 -8.9976 -8.9976 -8.6157 -8.6157 -8.2834 -8.2834 -8.1391 -8.1391 -7.8359 -7.8359 -7.6069 -7.6069 -7.2661 -7.2661 -7.1857 -7.1857 -7.1407 -7.1407 -7.1136 -7.1136 -7.0485 -7.0485 -6.9642 -6.9642 -4.2256 -4.2256 -4.0072 -4.0072 -3.3389 -3.3389 -3.1655 -3.1655 -2.9304 -2.9304 -2.8696 -2.8696 -0.0440 -0.0440 0.0320 0.0320 0.3677 0.3677 0.5119 0.5119 0.5627 0.5627 0.6658 0.6658 0.8470 0.8470 0.9131 0.9131 1.0381 1.0381 1.3057 1.3057 1.3661 1.3661 1.5142 1.5142 1.7371 1.7371 1.7994 1.7994 2.0924 2.0924 2.1512 2.1512 2.4571 2.4571 2.5110 2.5110 2.5707 2.5707 2.6969 2.6969 2.8434 2.8434 2.8845 2.8845 3.0922 3.0922 3.1898 3.1898 3.2685 3.2685 3.3720 3.3720 3.4104 3.4104 3.5858 3.5858 3.6836 3.6836 3.7707 3.7707 3.8212 3.8212 3.8875 3.8875 4.0105 4.0105 4.0807 4.0807 4.1771 4.1771 4.2705 4.2705 6.0626 6.0626 6.4571 6.4571 6.8441 6.8441 7.0801 7.0801 7.3113 7.3113 7.4600 7.4600 7.5899 7.5899 7.7198 7.7198 8.0077 8.0077 8.1734 8.1734 8.3167 8.3167 8.5514 8.5515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1082 0.5665 ( 61218 PWs) bands (ev): -40.6183 -40.6183 -40.6183 -40.6183 -40.6181 -40.6181 -40.6179 -40.6179 -40.6177 -40.6177 -40.6177 -40.6177 -8.8344 -8.8344 -8.6302 -8.6302 -8.5601 -8.5601 -8.1383 -8.1383 -7.7552 -7.7552 -7.6881 -7.6881 -7.2568 -7.2568 -7.1630 -7.1630 -7.1114 -7.1114 -7.0919 -7.0919 -6.9875 -6.9875 -6.9587 -6.9587 -4.1549 -4.1549 -3.9669 -3.9669 -3.5149 -3.5149 -3.0794 -3.0794 -2.9868 -2.9868 -2.7605 -2.7605 -0.1501 -0.1501 0.0200 0.0200 0.1528 0.1528 0.3074 0.3074 0.5036 0.5036 0.6002 0.6002 0.7757 0.7757 0.9958 0.9958 1.1517 1.1517 1.2762 1.2762 1.4856 1.4856 1.6179 1.6179 1.6803 1.6803 1.9451 1.9451 2.1196 2.1196 2.2102 2.2102 2.2551 2.2551 2.4696 2.4696 2.5995 2.5995 2.7686 2.7686 2.8753 2.8753 2.9955 2.9955 3.0348 3.0348 3.1729 3.1729 3.2277 3.2277 3.3504 3.3504 3.4792 3.4792 3.6365 3.6365 3.7535 3.7535 3.7621 3.7621 3.9376 3.9376 3.9832 3.9832 4.0008 4.0008 4.1077 4.1077 4.1474 4.1474 4.3507 4.3507 6.2735 6.2735 6.5085 6.5085 6.8627 6.8627 7.1207 7.1207 7.3965 7.3965 7.5091 7.5091 7.5782 7.5782 7.7397 7.7397 7.9475 7.9475 8.0905 8.0905 8.2003 8.2003 8.3207 8.3207 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1082-0.2168 ( 61174 PWs) bands (ev): -40.6185 -40.6185 -40.6182 -40.6182 -40.6180 -40.6180 -40.6179 -40.6179 -40.6178 -40.6178 -40.6178 -40.6178 -8.9352 -8.9352 -8.6015 -8.6015 -8.4388 -8.4388 -7.9745 -7.9745 -7.9528 -7.9528 -7.7103 -7.7103 -7.2770 -7.2770 -7.1418 -7.1418 -7.1270 -7.1270 -7.0470 -7.0470 -7.0039 -7.0039 -6.9851 -6.9851 -4.0843 -4.0843 -3.9730 -3.9730 -3.5874 -3.5874 -3.1053 -3.1053 -2.9553 -2.9553 -2.7328 -2.7328 -0.2666 -0.2666 0.0911 0.0911 0.1375 0.1375 0.2647 0.2647 0.4785 0.4785 0.7289 0.7289 0.8156 0.8156 0.9314 0.9314 1.1569 1.1569 1.3569 1.3569 1.5679 1.5679 1.6832 1.6832 1.8387 1.8387 1.9283 1.9283 2.0061 2.0061 2.2195 2.2195 2.3319 2.3319 2.4166 2.4166 2.5198 2.5198 2.6569 2.6569 2.7967 2.7967 2.9842 2.9842 3.0735 3.0735 3.1457 3.1457 3.2227 3.2227 3.3390 3.3390 3.4174 3.4174 3.6048 3.6048 3.6750 3.6750 3.7646 3.7646 3.8725 3.8725 3.9027 3.9027 4.0259 4.0259 4.1350 4.1350 4.2081 4.2081 4.5269 4.5269 6.3100 6.3100 6.4991 6.4991 6.8213 6.8213 7.1236 7.1236 7.3292 7.3292 7.4144 7.4144 7.5613 7.5613 7.7089 7.7089 7.9701 7.9701 8.0749 8.0749 8.2331 8.2331 8.5053 8.5053 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4586 0.3497 ( 61218 PWs) bands (ev): -40.6183 -40.6183 -40.6183 -40.6183 -40.6181 -40.6181 -40.6179 -40.6179 -40.6177 -40.6177 -40.6177 -40.6177 -8.8344 -8.8344 -8.6302 -8.6302 -8.5601 -8.5601 -8.1383 -8.1383 -7.7552 -7.7552 -7.6881 -7.6881 -7.2568 -7.2568 -7.1630 -7.1630 -7.1114 -7.1114 -7.0919 -7.0919 -6.9875 -6.9875 -6.9587 -6.9587 -4.1549 -4.1549 -3.9669 -3.9669 -3.5149 -3.5149 -3.0794 -3.0794 -2.9868 -2.9868 -2.7605 -2.7605 -0.1501 -0.1501 0.0200 0.0200 0.1528 0.1528 0.3074 0.3074 0.5036 0.5036 0.6002 0.6002 0.7757 0.7757 0.9958 0.9958 1.1517 1.1517 1.2762 1.2762 1.4856 1.4856 1.6179 1.6179 1.6803 1.6803 1.9451 1.9451 2.1196 2.1196 2.2102 2.2102 2.2551 2.2551 2.4696 2.4696 2.5995 2.5995 2.7686 2.7686 2.8753 2.8753 2.9955 2.9955 3.0348 3.0348 3.1729 3.1729 3.2277 3.2277 3.3504 3.3504 3.4792 3.4792 3.6365 3.6365 3.7535 3.7535 3.7621 3.7621 3.9376 3.9376 3.9832 3.9832 4.0008 4.0008 4.1077 4.1077 4.1474 4.1474 4.3507 4.3507 6.2735 6.2735 6.5085 6.5085 6.8627 6.8627 7.1207 7.1207 7.3965 7.3965 7.5091 7.5091 7.5782 7.5782 7.7397 7.7397 7.9475 7.9475 8.0905 8.0905 8.2003 8.2003 8.3207 8.3207 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4586 0.7414 ( 61255 PWs) bands (ev): -40.6184 -40.6184 -40.6184 -40.6184 -40.6180 -40.6180 -40.6178 -40.6178 -40.6178 -40.6178 -40.6177 -40.6177 -8.7537 -8.7537 -8.5502 -8.5502 -8.5446 -8.5446 -8.4266 -8.4266 -7.7275 -7.7275 -7.7229 -7.7229 -7.1816 -7.1816 -7.1260 -7.1260 -7.1089 -7.1089 -7.0236 -7.0236 -7.0095 -7.0095 -6.9949 -6.9949 -3.9747 -3.9747 -3.9702 -3.9702 -3.7381 -3.7381 -2.9660 -2.9660 -2.9630 -2.9630 -2.7541 -2.7541 -0.2639 -0.2639 -0.1029 -0.1029 -0.0685 -0.0685 0.2871 0.2871 0.3396 0.3396 0.7507 0.7507 0.7709 0.7709 1.1159 1.1159 1.1818 1.1818 1.2773 1.2773 1.6705 1.6705 1.7292 1.7292 1.7778 1.7778 1.8976 1.8976 1.9999 1.9999 2.0283 2.0283 2.3718 2.3718 2.3993 2.3993 2.4673 2.4673 2.8639 2.8639 2.8928 2.8928 3.0662 3.0662 3.0778 3.0778 3.1036 3.1036 3.2880 3.2880 3.4323 3.4323 3.4948 3.4948 3.5046 3.5046 3.6162 3.6162 3.6241 3.6241 3.8773 3.8773 4.0689 4.0689 4.0754 4.0754 4.2300 4.2300 4.2563 4.2563 4.6812 4.6812 6.3678 6.3678 6.8971 6.8971 7.0273 7.0273 7.1473 7.1473 7.2565 7.2565 7.3950 7.3950 7.5005 7.5005 7.6466 7.6466 7.8970 7.8970 8.0626 8.0626 8.0889 8.0889 8.2039 8.2039 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4586-0.0419 ( 61205 PWs) bands (ev): -40.6184 -40.6184 -40.6183 -40.6183 -40.6179 -40.6179 -40.6179 -40.6179 -40.6178 -40.6178 -40.6177 -40.6177 -8.8143 -8.8143 -8.6282 -8.6282 -8.4841 -8.4841 -8.1494 -8.1494 -7.8866 -7.8866 -7.8162 -7.8162 -7.2098 -7.2098 -7.1499 -7.1499 -7.0920 -7.0920 -7.0446 -7.0446 -6.9640 -6.9640 -6.9569 -6.9569 -3.9881 -3.9881 -3.8655 -3.8655 -3.6097 -3.6097 -3.0460 -3.0460 -2.9435 -2.9435 -2.9227 -2.9227 -0.1427 -0.1427 -0.0294 -0.0294 0.1723 0.1723 0.3129 0.3129 0.3819 0.3819 0.4950 0.4950 0.5702 0.5702 0.9509 0.9509 1.1014 1.1014 1.3903 1.3903 1.4520 1.4520 1.5319 1.5319 1.7503 1.7503 1.8994 1.8994 2.0616 2.0616 2.1639 2.1639 2.3765 2.3765 2.5724 2.5724 2.6589 2.6589 2.8290 2.8290 2.8524 2.8524 2.9243 2.9243 2.9611 2.9611 3.1297 3.1297 3.2770 3.2770 3.4661 3.4661 3.5408 3.5408 3.6349 3.6349 3.7221 3.7221 3.8848 3.8848 3.9467 3.9467 3.9856 3.9856 4.1156 4.1156 4.1787 4.1787 4.2215 4.2215 4.5132 4.5132 6.5148 6.5148 6.7823 6.7823 6.9945 6.9945 7.0639 7.0639 7.2423 7.2423 7.4118 7.4118 7.5741 7.5741 7.6945 7.6945 7.8076 7.8076 7.9884 7.9884 8.1094 8.1094 8.2664 8.2664 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2423-0.0000 ( 61174 PWs) bands (ev): -40.6185 -40.6185 -40.6182 -40.6182 -40.6180 -40.6180 -40.6179 -40.6179 -40.6178 -40.6178 -40.6178 -40.6178 -8.9352 -8.9352 -8.6015 -8.6015 -8.4388 -8.4388 -7.9745 -7.9745 -7.9528 -7.9528 -7.7103 -7.7103 -7.2770 -7.2770 -7.1418 -7.1418 -7.1270 -7.1270 -7.0470 -7.0470 -7.0039 -7.0039 -6.9851 -6.9851 -4.0843 -4.0843 -3.9730 -3.9730 -3.5874 -3.5874 -3.1053 -3.1053 -2.9553 -2.9553 -2.7328 -2.7328 -0.2666 -0.2666 0.0910 0.0910 0.1375 0.1375 0.2647 0.2647 0.4785 0.4785 0.7289 0.7289 0.8156 0.8156 0.9314 0.9314 1.1569 1.1569 1.3569 1.3569 1.5679 1.5679 1.6832 1.6832 1.8387 1.8387 1.9283 1.9283 2.0061 2.0061 2.2195 2.2195 2.3319 2.3319 2.4166 2.4166 2.5198 2.5198 2.6569 2.6569 2.7967 2.7967 2.9842 2.9842 3.0735 3.0735 3.1457 3.1457 3.2227 3.2227 3.3390 3.3390 3.4174 3.4174 3.6048 3.6048 3.6750 3.6750 3.7646 3.7646 3.8725 3.8725 3.9027 3.9027 4.0259 4.0259 4.1350 4.1350 4.2081 4.2081 4.5269 4.5269 6.3100 6.3100 6.4991 6.4991 6.8213 6.8213 7.1236 7.1236 7.3292 7.3292 7.4144 7.4144 7.5613 7.5613 7.7089 7.7089 7.9701 7.9701 8.0749 8.0749 8.2331 8.2331 8.5052 8.5054 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2423 0.3916 ( 61205 PWs) bands (ev): -40.6184 -40.6184 -40.6183 -40.6183 -40.6179 -40.6179 -40.6179 -40.6179 -40.6178 -40.6178 -40.6177 -40.6177 -8.8143 -8.8143 -8.6282 -8.6282 -8.4841 -8.4841 -8.1494 -8.1494 -7.8866 -7.8866 -7.8162 -7.8162 -7.2098 -7.2098 -7.1499 -7.1499 -7.0920 -7.0920 -7.0446 -7.0446 -6.9640 -6.9640 -6.9569 -6.9569 -3.9881 -3.9881 -3.8656 -3.8656 -3.6097 -3.6097 -3.0460 -3.0460 -2.9435 -2.9435 -2.9227 -2.9227 -0.1427 -0.1427 -0.0294 -0.0294 0.1723 0.1723 0.3129 0.3129 0.3819 0.3819 0.4950 0.4950 0.5702 0.5702 0.9509 0.9509 1.1014 1.1014 1.3903 1.3903 1.4520 1.4520 1.5319 1.5319 1.7503 1.7503 1.8994 1.8994 2.0616 2.0616 2.1639 2.1639 2.3765 2.3765 2.5724 2.5724 2.6589 2.6589 2.8290 2.8290 2.8525 2.8525 2.9243 2.9243 2.9611 2.9611 3.1297 3.1297 3.2770 3.2770 3.4661 3.4661 3.5408 3.5408 3.6349 3.6349 3.7221 3.7221 3.8848 3.8848 3.9467 3.9467 3.9856 3.9856 4.1156 4.1156 4.1786 4.1786 4.2215 4.2215 4.5132 4.5132 6.5148 6.5148 6.7823 6.7823 6.9945 6.9945 7.0639 7.0639 7.2422 7.2422 7.4118 7.4118 7.5741 7.5741 7.6945 7.6945 7.8076 7.8076 7.9884 7.9884 8.1094 8.1094 8.2664 8.2664 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2423-0.3916 ( 61205 PWs) bands (ev): -40.6184 -40.6184 -40.6183 -40.6183 -40.6179 -40.6179 -40.6179 -40.6179 -40.6178 -40.6178 -40.6177 -40.6177 -8.8143 -8.8143 -8.6282 -8.6282 -8.4841 -8.4841 -8.1494 -8.1494 -7.8866 -7.8866 -7.8162 -7.8162 -7.2098 -7.2098 -7.1499 -7.1499 -7.0920 -7.0920 -7.0446 -7.0446 -6.9640 -6.9640 -6.9569 -6.9569 -3.9881 -3.9881 -3.8656 -3.8656 -3.6097 -3.6097 -3.0460 -3.0460 -2.9436 -2.9436 -2.9227 -2.9227 -0.1427 -0.1427 -0.0294 -0.0294 0.1723 0.1723 0.3129 0.3129 0.3819 0.3819 0.4950 0.4950 0.5702 0.5702 0.9509 0.9509 1.1014 1.1014 1.3903 1.3903 1.4520 1.4520 1.5319 1.5319 1.7503 1.7503 1.8994 1.8994 2.0616 2.0616 2.1639 2.1639 2.3765 2.3765 2.5724 2.5724 2.6589 2.6589 2.8290 2.8290 2.8525 2.8525 2.9243 2.9243 2.9611 2.9611 3.1297 3.1297 3.2770 3.2770 3.4661 3.4661 3.5408 3.5408 3.6349 3.6349 3.7221 3.7221 3.8848 3.8848 3.9467 3.9467 3.9856 3.9856 4.1156 4.1156 4.1786 4.1786 4.2215 4.2215 4.5132 4.5132 6.5148 6.5148 6.7823 6.7823 6.9945 6.9945 7.0639 7.0639 7.2423 7.2423 7.4118 7.4118 7.5741 7.5741 7.6945 7.6945 7.8076 7.8076 7.9884 7.9884 8.1094 8.1094 8.2664 8.2664 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5022 ev ! total energy = -460.98382318 Ry Harris-Foulkes estimate = -460.98382317 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.69022450 Ry hartree contribution = 63.22496389 Ry xc contribution = -156.58798037 Ry ewald contribution = -326.93058219 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file LiSbS2.save init_run : 29.26s CPU 22.59s WALL ( 1 calls) electrons : 1014.54s CPU 757.73s WALL ( 1 calls) Called by init_run: wfcinit : 25.37s CPU 19.72s WALL ( 1 calls) potinit : 0.56s CPU 0.52s WALL ( 1 calls) Called by electrons: c_bands : 762.76s CPU 623.58s WALL ( 14 calls) sum_band : 230.18s CPU 120.25s WALL ( 14 calls) v_of_rho : 0.88s CPU 0.47s WALL ( 15 calls) v_h : 0.06s CPU 0.03s WALL ( 15 calls) v_xc : 0.82s CPU 0.43s WALL ( 15 calls) newd : 20.28s CPU 12.83s WALL ( 15 calls) mix_rho : 1.02s CPU 0.53s WALL ( 14 calls) Called by c_bands: init_us_2 : 9.74s CPU 5.13s WALL ( 406 calls) cegterg : 647.08s CPU 561.39s WALL ( 196 calls) Called by sum_band: sum_band:bec : 14.39s CPU 7.34s WALL ( 196 calls) addusdens : 14.32s CPU 9.60s WALL ( 14 calls) Called by *egterg: h_psi : 459.45s CPU 368.49s WALL ( 807 calls) s_psi : 66.20s CPU 66.00s WALL ( 807 calls) g_psi : 1.65s CPU 1.70s WALL ( 597 calls) cdiaghg : 28.86s CPU 29.27s WALL ( 793 calls) cegterg:over : 38.46s CPU 38.39s WALL ( 597 calls) cegterg:upda : 37.97s CPU 39.00s WALL ( 597 calls) cegterg:last : 11.44s CPU 11.43s WALL ( 196 calls) cdiaghg:chol : 1.78s CPU 1.87s WALL ( 793 calls) cdiaghg:inve : 1.47s CPU 1.47s WALL ( 793 calls) cdiaghg:para : 2.40s CPU 2.50s WALL ( 1586 calls) Called by h_psi: h_psi:vloc : 328.02s CPU 237.35s WALL ( 807 calls) h_psi:vnl : 127.17s CPU 127.23s WALL ( 807 calls) add_vuspsi : 62.55s CPU 62.66s WALL ( 807 calls) General routines calbec : 128.55s CPU 97.06s WALL ( 1003 calls) fft : 2.03s CPU 1.05s WALL ( 281 calls) fftw : 414.99s CPU 273.34s WALL ( 387756 calls) Parallel routines fft_scatter : 96.86s CPU 80.84s WALL ( 388037 calls) PWSCF : 17m41.22s CPU 14m15.85s WALL This run was terminated on: 1:35:19 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=