Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:12:27 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 9 3103 3103 431 Max 36 36 10 3122 3122 450 Sum 2575 2575 691 224069 224069 31549 bravais-lattice index = 14 lattice parameter (alat) = 10.8092 a.u. unit-cell volume = 2319.0408 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 178.00 number of Kohn-Sham states= 214 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 10.809233 celldm(2)= 1.000000 celldm(3)= 2.120280 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 2.120280 ) 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 0.471636 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 3 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) Ta 13.00 180.94790 Ta( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( -1 -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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1572120), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1572120), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1572120), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1572120), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1572120), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1572120), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1572120), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 224069 G-vectors FFT dimensions: ( 64, 64, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.61 Mb ( 798, 214) NL pseudopotentials 4.14 Mb ( 399, 680) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3116) G-vector shells 0.01 Mb ( 1468) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.42 Mb ( 798, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 4.44 Mb ( 680, 2, 214) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 177.99182, renormalised to 178.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 34.7 secs total energy = -1429.99339392 Ry Harris-Foulkes estimate = -1440.13453004 Ry estimated scf accuracy < 11.83885985 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-03, avg # of iterations = 5.0 total cpu time spent up to now is 68.6 secs total energy = -1430.62052695 Ry Harris-Foulkes estimate = -1472.08349096 Ry estimated scf accuracy < 159.52873057 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-03, avg # of iterations = 4.3 total cpu time spent up to now is 95.2 secs total energy = -1437.97389750 Ry Harris-Foulkes estimate = -1440.28191762 Ry estimated scf accuracy < 16.98143213 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-03, avg # of iterations = 1.9 total cpu time spent up to now is 112.1 secs total energy = -1438.78837461 Ry Harris-Foulkes estimate = -1438.91834388 Ry estimated scf accuracy < 0.83094996 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 6.4 total cpu time spent up to now is 136.5 secs total energy = -1438.89468488 Ry Harris-Foulkes estimate = -1438.91180791 Ry estimated scf accuracy < 0.06155843 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 8.1 total cpu time spent up to now is 170.6 secs total energy = -1438.90074872 Ry Harris-Foulkes estimate = -1438.92822042 Ry estimated scf accuracy < 0.33619415 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.46E-05, avg # of iterations = 11.2 total cpu time spent up to now is 200.4 secs total energy = -1438.89612094 Ry Harris-Foulkes estimate = -1438.91895900 Ry estimated scf accuracy < 0.15257237 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 8.8 total cpu time spent up to now is 225.7 secs total energy = -1438.91080106 Ry Harris-Foulkes estimate = -1438.91349528 Ry estimated scf accuracy < 0.03160645 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 3.1 total cpu time spent up to now is 244.0 secs total energy = -1438.90973372 Ry Harris-Foulkes estimate = -1438.91197181 Ry estimated scf accuracy < 0.01907503 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 2.2 total cpu time spent up to now is 261.4 secs total energy = -1438.91088874 Ry Harris-Foulkes estimate = -1438.91090315 Ry estimated scf accuracy < 0.00005702 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 6.8 total cpu time spent up to now is 297.4 secs total energy = -1438.91100555 Ry Harris-Foulkes estimate = -1438.91102220 Ry estimated scf accuracy < 0.00012724 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 2.2 total cpu time spent up to now is 315.5 secs total energy = -1438.91100401 Ry Harris-Foulkes estimate = -1438.91101002 Ry estimated scf accuracy < 0.00002857 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 334.4 secs total energy = -1438.91100617 Ry Harris-Foulkes estimate = -1438.91100709 Ry estimated scf accuracy < 0.00000437 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 3.1 total cpu time spent up to now is 354.1 secs total energy = -1438.91100666 Ry Harris-Foulkes estimate = -1438.91100681 Ry estimated scf accuracy < 0.00000056 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 375.1 secs total energy = -1438.91100674 Ry Harris-Foulkes estimate = -1438.91100676 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 4.0 total cpu time spent up to now is 398.3 secs total energy = -1438.91100675 Ry Harris-Foulkes estimate = -1438.91100676 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-11, avg # of iterations = 1.0 total cpu time spent up to now is 414.5 secs total energy = -1438.91100675 Ry Harris-Foulkes estimate = -1438.91100675 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 433.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28085 PWs) bands (ev): -58.8714 -58.8714 -58.8696 -58.8696 -55.9263 -55.9263 -55.9262 -55.9262 -55.9134 -55.9134 -55.9134 -55.9134 -55.8614 -55.8614 -55.8613 -55.8613 -30.9920 -30.9920 -30.9916 -30.9916 -30.0740 -30.0740 -30.0736 -30.0736 -29.8693 -29.8693 -29.8691 -29.8691 -28.8508 -28.8508 -28.8499 -28.8499 -28.8231 -28.8231 -28.8225 -28.8225 -28.7499 -28.7499 -28.7496 -28.7496 -20.2675 -20.2675 -20.2674 -20.2674 -20.2063 -20.2063 -20.2063 -20.2063 -20.1887 -20.1887 -20.1878 -20.1878 -20.1667 -20.1667 -20.1656 -20.1656 -20.1043 -20.1043 -20.1041 -20.1041 -19.9396 -19.9396 -19.9396 -19.9396 -3.0559 -3.0559 -2.5950 -2.5950 -1.9026 -1.9026 -1.1609 -1.1609 -0.9427 -0.9427 -0.9111 -0.9111 -0.7957 -0.7957 -0.7894 -0.7894 -0.7788 -0.7788 -0.7427 -0.7427 -0.7162 -0.7162 -0.7129 -0.7129 4.6699 4.6699 5.8439 5.8439 6.1167 6.1167 6.1321 6.1321 6.1788 6.1788 6.2027 6.2027 6.2406 6.2406 6.2524 6.2524 6.5362 6.5362 6.7531 6.7531 6.8208 6.8208 6.8313 6.8313 6.9631 6.9631 7.0430 7.0430 7.2277 7.2277 7.3862 7.3862 7.5916 7.5916 7.6140 7.6140 7.7676 7.7676 7.7885 7.7885 8.0340 8.0340 8.4083 8.4083 8.5439 8.5439 8.5809 8.5809 8.7043 8.7043 8.8370 8.8370 8.8642 8.8642 9.2636 9.2636 9.2725 9.2725 9.3485 9.3485 9.3836 9.3836 9.8530 9.8530 9.9672 9.9672 10.1368 10.1368 10.2692 10.2692 10.7160 10.7160 10.7369 10.7369 11.7468 11.7468 11.7985 11.7985 11.8567 11.8567 11.8885 11.8885 12.3296 12.3296 12.4425 12.4425 12.4662 12.4662 12.5592 12.5592 12.6025 12.6025 12.6782 12.6782 12.8505 12.8505 12.8668 12.8668 13.5220 13.5220 13.6292 13.6292 13.6738 13.6738 14.2592 14.2592 14.3512 14.3512 14.3619 14.3619 14.3739 14.3739 14.5186 14.5186 14.7635 14.7635 14.7988 14.7988 15.0303 15.0303 15.0356 15.0356 15.0657 15.0657 15.3454 15.3454 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9777 0.9777 0.0108 0.0108 0.0019 0.0019 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 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 0.1572 ( 28103 PWs) bands (ev): -58.8708 -58.8708 -58.8707 -58.8707 -55.9263 -55.9263 -55.9262 -55.9262 -55.9134 -55.9134 -55.9134 -55.9134 -55.8614 -55.8614 -55.8613 -55.8613 -30.9919 -30.9919 -30.9918 -30.9918 -30.0739 -30.0739 -30.0738 -30.0738 -29.8692 -29.8692 -29.8690 -29.8690 -28.8507 -28.8505 -28.8503 -28.8500 -28.8231 -28.8229 -28.8228 -28.8225 -28.7499 -28.7499 -28.7497 -28.7497 -20.2675 -20.2675 -20.2674 -20.2674 -20.2063 -20.2063 -20.2063 -20.2063 -20.1888 -20.1884 -20.1882 -20.1878 -20.1667 -20.1662 -20.1661 -20.1656 -20.1043 -20.1042 -20.1041 -20.1041 -19.9396 -19.9396 -19.9395 -19.9395 -2.9763 -2.9763 -2.7649 -2.7649 -1.6678 -1.6678 -1.3165 -1.3165 -0.9546 -0.9425 -0.9114 -0.8861 -0.8063 -0.7988 -0.7958 -0.7894 -0.7860 -0.7788 -0.7427 -0.7283 -0.7179 -0.7160 -0.7131 -0.7116 4.9509 4.9512 5.6342 5.6372 5.9912 5.9945 6.1014 6.1088 6.1211 6.1353 6.1416 6.1626 6.1665 6.1784 6.2010 6.2112 6.4757 6.5094 6.6585 6.6712 6.8084 6.8396 6.8489 6.9423 7.0227 7.0423 7.0676 7.0762 7.1736 7.2194 7.2840 7.4267 7.4615 7.5656 7.6912 7.8751 7.8764 7.8781 8.1767 8.1938 8.2118 8.2350 8.2692 8.3185 8.4456 8.4879 8.5619 8.5749 8.5844 8.5868 8.8745 8.9156 9.0284 9.0777 9.2595 9.2779 9.2843 9.2858 9.3249 9.3397 9.3801 9.3813 9.7103 9.7113 9.9072 9.9812 10.0038 10.0594 10.0910 10.0931 10.1785 10.2172 11.4662 11.4680 11.7119 11.7331 11.7704 11.7837 11.8619 11.8886 11.9675 12.0141 12.0141 12.0313 12.2779 12.3362 12.5193 12.5197 12.5362 12.5619 12.5914 12.5991 12.6293 12.6815 13.0595 13.1215 13.1262 13.1268 13.1849 13.3451 13.4165 13.4204 13.6772 13.8108 14.2389 14.2756 14.3000 14.3172 14.3967 14.3972 14.4006 14.4036 14.7197 14.7553 14.8156 14.8253 14.8287 14.8572 14.9188 14.9395 14.9801 14.9801 15.1298 15.1433 15.1498 15.1836 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9641 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 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 0.2309-0.0000 ( 28045 PWs) bands (ev): -58.8703 -58.8703 -58.8696 -58.8696 -55.9250 -55.9250 -55.9249 -55.9249 -55.9144 -55.9144 -55.9144 -55.9144 -55.8617 -55.8617 -55.8616 -55.8616 -30.9918 -30.9918 -30.9917 -30.9917 -30.0738 -30.0738 -30.0737 -30.0737 -29.8690 -29.8690 -29.8690 -29.8690 -28.8468 -28.8468 -28.8458 -28.8458 -28.8216 -28.8216 -28.8207 -28.8207 -28.7557 -28.7557 -28.7555 -28.7554 -20.2727 -20.2727 -20.2601 -20.2601 -20.2420 -20.2419 -20.2277 -20.2277 -20.1585 -20.1585 -20.1568 -20.1567 -20.1457 -20.1456 -20.1444 -20.1444 -20.0969 -20.0969 -20.0966 -20.0966 -19.9729 -19.9729 -19.9714 -19.9714 -2.8672 -2.8671 -2.4193 -2.4193 -1.8103 -1.8099 -1.1194 -1.1189 -1.1041 -1.1029 -1.0113 -1.0112 -0.9303 -0.9279 -0.9013 -0.8942 -0.8591 -0.8591 -0.8393 -0.8338 -0.7716 -0.7716 -0.7552 -0.7542 4.8960 4.8996 5.6082 5.6388 5.8722 5.8937 5.9259 5.9424 6.1899 6.1924 6.2216 6.2286 6.3411 6.3416 6.3694 6.3813 6.4014 6.4218 6.4915 6.4983 6.9181 6.9267 7.1930 7.1968 7.2966 7.3011 7.3710 7.3857 7.5462 7.6007 7.6901 7.7157 7.7815 7.8193 7.8397 7.8439 7.9212 7.9715 8.0039 8.0216 8.0576 8.0657 8.2838 8.3837 8.5172 8.5530 8.5694 8.6583 8.6847 8.6867 8.7498 8.7950 8.8501 8.8779 8.9751 9.0026 9.2047 9.2499 9.3956 9.4111 9.4521 9.4638 9.5161 9.5556 9.6766 9.7119 9.7620 9.7651 9.8438 9.8506 10.5258 10.5274 10.7841 10.8107 11.5007 11.5111 11.5521 11.5683 11.6450 11.6503 11.7232 11.7238 12.0154 12.0267 12.1506 12.1978 12.2832 12.3125 12.3390 12.3483 12.5608 12.5615 12.6137 12.6189 12.8426 12.8553 13.3195 13.3256 13.3885 13.4171 13.6117 13.6256 13.6676 13.6785 14.2672 14.2700 14.5596 14.5663 14.5912 14.6060 14.7518 14.7561 14.8423 14.8651 14.9151 14.9327 14.9624 14.9732 15.1064 15.1464 15.2325 15.2347 15.2703 15.3241 15.3430 15.3580 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9935 0.9563 0.9172 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 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 0.2309 0.1572 ( 28056 PWs) bands (ev): -58.8706 -58.8706 -58.8696 -58.8696 -55.9250 -55.9250 -55.9249 -55.9249 -55.9144 -55.9144 -55.9144 -55.9144 -55.8617 -55.8617 -55.8616 -55.8616 -30.9919 -30.9919 -30.9917 -30.9917 -30.0739 -30.0739 -30.0737 -30.0737 -29.8691 -29.8691 -29.8689 -29.8689 -28.8467 -28.8466 -28.8461 -28.8459 -28.8216 -28.8214 -28.8209 -28.8207 -28.7557 -28.7557 -28.7555 -28.7555 -20.2727 -20.2727 -20.2601 -20.2601 -20.2420 -20.2419 -20.2277 -20.2277 -20.1584 -20.1583 -20.1569 -20.1569 -20.1456 -20.1456 -20.1445 -20.1444 -20.0969 -20.0969 -20.0966 -20.0966 -19.9729 -19.9729 -19.9714 -19.9714 -2.7907 -2.7907 -2.5867 -2.5867 -1.5862 -1.5858 -1.2610 -1.2606 -1.1001 -1.0987 -1.0107 -1.0064 -0.9659 -0.9650 -0.8831 -0.8820 -0.8525 -0.8402 -0.8057 -0.7987 -0.7962 -0.7895 -0.7674 -0.7645 5.1496 5.1535 5.6165 5.6407 5.7864 5.8348 5.9062 5.9258 6.0097 6.0245 6.1658 6.1832 6.2340 6.2458 6.3176 6.3222 6.3661 6.3712 6.3853 6.3942 6.9473 6.9757 7.0859 7.1044 7.3242 7.3342 7.4508 7.4865 7.6074 7.6740 7.7478 7.7987 7.8898 7.9079 7.9525 7.9836 8.0331 8.0562 8.0753 8.1218 8.2144 8.2632 8.3527 8.3732 8.4057 8.4576 8.5448 8.5630 8.5819 8.5970 8.7650 8.7872 8.8368 8.8642 9.1122 9.1386 9.2483 9.2680 9.3123 9.3395 9.4084 9.4483 9.4802 9.4991 9.6613 9.6929 9.6956 9.7248 9.8382 9.8512 10.0296 10.0529 11.2391 11.2562 11.4580 11.4731 11.5535 11.5734 11.6039 11.6700 11.7078 11.8192 11.8903 12.0342 12.0665 12.0857 12.1827 12.2390 12.4203 12.4670 12.4873 12.5317 12.7426 12.8000 13.0016 13.0740 13.1194 13.1671 13.3006 13.3570 13.4662 13.4853 13.6404 13.7057 14.4569 14.4815 14.6162 14.6370 14.6626 14.7079 14.7389 14.7803 14.8489 14.8626 14.8788 14.8987 14.9430 14.9634 15.0766 15.0975 15.1764 15.1880 15.2599 15.2880 15.3317 15.3624 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0529 0.0018 0.0004 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 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 0.4619-0.0000 ( 28000 PWs) bands (ev): -58.8701 -58.8701 -58.8688 -58.8688 -55.9221 -55.9221 -55.9220 -55.9220 -55.9168 -55.9168 -55.9167 -55.9167 -55.8622 -55.8622 -55.8622 -55.8622 -30.9918 -30.9918 -30.9916 -30.9916 -30.0738 -30.0738 -30.0736 -30.0736 -29.8689 -29.8689 -29.8687 -29.8687 -28.8387 -28.8386 -28.8372 -28.8372 -28.8198 -28.8197 -28.8180 -28.8179 -28.7667 -28.7667 -28.7663 -28.7662 -20.2816 -20.2815 -20.2733 -20.2733 -20.2184 -20.2183 -20.2114 -20.2113 -20.1639 -20.1638 -20.1606 -20.1605 -20.1081 -20.1081 -20.1003 -20.1003 -20.0782 -20.0781 -20.0756 -20.0756 -20.0420 -20.0420 -20.0349 -20.0348 -2.3555 -2.3553 -1.9552 -1.9551 -1.6994 -1.6965 -1.5190 -1.5147 -1.3770 -1.3752 -1.1882 -1.1880 -1.1037 -1.1036 -1.0264 -1.0263 -1.0047 -1.0044 -0.9211 -0.9204 -0.8591 -0.8590 -0.8277 -0.8275 5.2955 5.3071 5.3957 5.3967 5.4841 5.5016 5.9410 5.9506 6.2407 6.2424 6.4197 6.4236 6.6770 6.6869 6.7356 6.7401 6.7829 6.8017 6.8114 6.8144 7.1276 7.1356 7.2018 7.2051 7.2471 7.2906 7.3378 7.3547 7.4746 7.4770 7.5122 7.5132 7.5653 7.5752 7.8378 7.8410 8.2404 8.2486 8.2761 8.2850 8.3123 8.3244 8.3444 8.3466 8.5149 8.5203 8.5643 8.5848 8.7495 8.7689 8.7969 8.8652 8.9568 8.9648 9.0386 9.0538 9.1489 9.1717 9.1921 9.2190 9.3384 9.3509 9.5442 9.5661 9.5902 9.5917 9.7608 9.7660 10.0106 10.0253 10.2758 10.2924 10.7594 10.8004 11.0371 11.0597 11.1481 11.1645 11.2602 11.2633 11.3516 11.3665 11.4445 11.4563 12.0106 12.0435 12.1105 12.1338 12.2726 12.2850 12.4566 12.4654 12.6819 12.6881 12.8915 12.8922 13.1049 13.1400 13.4455 13.5053 13.6029 13.6163 14.1123 14.1428 14.1925 14.2081 14.4623 14.4723 14.4983 14.5046 14.8275 14.8309 14.9910 15.0035 15.0615 15.0803 15.2523 15.2543 15.2922 15.3061 15.3502 15.3557 15.3686 15.3866 15.4637 15.4638 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9991 0.0039 0.0020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1572 ( 27979 PWs) bands (ev): -58.8695 -58.8695 -58.8688 -58.8688 -55.9221 -55.9221 -55.9220 -55.9220 -55.9168 -55.9168 -55.9167 -55.9167 -55.8622 -55.8622 -55.8622 -55.8622 -30.9917 -30.9917 -30.9916 -30.9916 -30.0737 -30.0737 -30.0736 -30.0736 -29.8689 -29.8689 -29.8687 -29.8687 -28.8386 -28.8386 -28.8373 -28.8373 -28.8197 -28.8196 -28.8181 -28.8180 -28.7667 -28.7667 -28.7663 -28.7662 -20.2815 -20.2815 -20.2733 -20.2733 -20.2184 -20.2183 -20.2114 -20.2113 -20.1638 -20.1638 -20.1606 -20.1606 -20.1081 -20.1081 -20.1003 -20.1003 -20.0782 -20.0781 -20.0756 -20.0756 -20.0420 -20.0420 -20.0349 -20.0348 -2.2907 -2.2903 -2.1128 -2.1122 -1.6305 -1.6273 -1.4930 -1.4853 -1.3500 -1.3449 -1.1249 -1.1221 -1.1009 -1.0974 -1.0576 -1.0510 -1.0391 -1.0334 -0.9177 -0.9163 -0.8906 -0.8898 -0.8463 -0.8463 5.3251 5.3336 5.3691 5.3788 5.6813 5.6879 6.0023 6.0296 6.2101 6.2252 6.3642 6.3699 6.4135 6.4338 6.5222 6.5347 6.7030 6.7116 6.7661 6.7706 7.0042 7.0138 7.1121 7.1247 7.3468 7.3671 7.4144 7.4526 7.5222 7.5457 7.6283 7.6369 7.9287 7.9451 8.0647 8.0850 8.1944 8.2155 8.2754 8.2791 8.3231 8.3415 8.3926 8.4043 8.4676 8.4893 8.5284 8.5464 8.7123 8.7254 8.8239 8.8476 8.8731 8.8980 8.9326 8.9753 9.0872 9.1018 9.1707 9.2168 9.3583 9.4087 9.5578 9.6245 9.6822 9.7059 9.7236 9.7407 9.9612 9.9711 10.0702 10.0882 10.8034 10.8793 10.9814 11.0381 11.0841 11.1323 11.1804 11.1878 11.3938 11.4139 11.5154 11.5757 12.0812 12.0889 12.1044 12.1273 12.3171 12.3287 12.3879 12.4062 12.7810 12.8079 12.8998 12.9084 13.1422 13.1774 13.3186 13.3441 13.7161 13.7266 13.9329 13.9635 14.1786 14.2914 14.3378 14.4604 14.6677 14.7160 14.7556 14.8069 14.8300 14.8501 15.0758 15.1039 15.2403 15.2517 15.2876 15.2947 15.3356 15.3380 15.3884 15.4181 15.4853 15.4991 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9790 0.3760 0.1359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 28013 PWs) bands (ev): -58.8697 -58.8697 -58.8694 -58.8694 -55.9228 -55.9228 -55.9228 -55.9228 -55.9162 -55.9162 -55.9161 -55.9161 -55.8621 -55.8621 -55.8621 -55.8621 -30.9918 -30.9918 -30.9917 -30.9917 -30.0737 -30.0737 -30.0736 -30.0736 -29.8689 -29.8689 -29.8689 -29.8689 -28.8397 -28.8397 -28.8388 -28.8388 -28.8204 -28.8204 -28.8196 -28.8195 -28.7641 -28.7641 -28.7640 -28.7640 -20.2584 -20.2581 -20.2580 -20.2578 -20.2430 -20.2427 -20.2426 -20.2423 -20.1606 -20.1605 -20.1596 -20.1595 -20.1121 -20.1119 -20.1115 -20.1113 -20.0813 -20.0812 -20.0812 -20.0811 -20.0201 -20.0201 -20.0200 -20.0200 -2.5170 -2.5168 -2.1004 -2.1004 -1.6469 -1.6451 -1.3031 -1.2978 -1.2972 -1.2895 -1.1174 -1.1107 -1.1055 -1.0973 -1.0400 -1.0393 -1.0190 -1.0125 -1.0062 -1.0011 -0.8154 -0.8122 -0.8102 -0.8075 5.2792 5.2894 5.5891 5.6222 5.7635 5.7745 5.8106 5.8141 5.8845 5.9036 6.3273 6.3317 6.4313 6.4410 6.6656 6.6797 6.7461 6.7566 6.7616 6.7659 6.9713 7.0026 7.0080 7.0477 7.3186 7.3750 7.4296 7.4632 7.4986 7.5021 7.6074 7.6102 7.8334 7.8382 7.9843 7.9859 8.0069 8.0174 8.2451 8.2795 8.3130 8.3911 8.4155 8.4854 8.5417 8.5616 8.5912 8.6425 8.7277 8.7377 8.8259 8.8544 8.9857 9.0522 9.0579 9.0867 9.1317 9.1643 9.3262 9.3313 9.3425 9.3638 9.4579 9.4581 9.5694 9.5708 9.6095 9.6959 9.8586 9.8592 10.2495 10.2536 10.7496 10.7951 11.1615 11.1639 11.2259 11.2430 11.3182 11.3215 11.4308 11.4345 11.5377 11.5412 12.1065 12.1244 12.1769 12.1819 12.1940 12.1963 12.4807 12.4867 12.6610 12.6686 12.9862 12.9915 13.0383 13.0456 13.4496 13.5062 13.6742 13.7253 13.8185 13.9075 14.2407 14.2418 14.4873 14.5050 14.7401 14.7644 14.7892 14.7973 14.9027 14.9160 15.1194 15.1424 15.1887 15.2179 15.2226 15.2488 15.3183 15.3243 15.4064 15.4440 15.4978 15.5435 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1572 ( 28026 PWs) bands (ev): -58.8698 -58.8698 -58.8697 -58.8697 -55.9228 -55.9228 -55.9228 -55.9228 -55.9162 -55.9162 -55.9161 -55.9161 -55.8621 -55.8621 -55.8621 -55.8621 -30.9917 -30.9917 -30.9917 -30.9917 -30.0737 -30.0737 -30.0737 -30.0737 -29.8689 -29.8689 -29.8689 -29.8689 -28.8396 -28.8394 -28.8391 -28.8389 -28.8203 -28.8201 -28.8198 -28.8197 -28.7641 -28.7641 -28.7640 -28.7640 -20.2583 -20.2582 -20.2579 -20.2578 -20.2430 -20.2429 -20.2425 -20.2424 -20.1604 -20.1603 -20.1599 -20.1597 -20.1119 -20.1118 -20.1116 -20.1114 -20.0813 -20.0812 -20.0812 -20.0811 -20.0201 -20.0201 -20.0200 -20.0200 -2.4477 -2.4476 -2.2610 -2.2609 -1.4492 -1.4453 -1.2884 -1.2810 -1.2740 -1.2654 -1.1987 -1.1785 -1.1648 -1.1593 -1.1505 -1.1430 -0.9422 -0.9418 -0.9203 -0.9194 -0.8525 -0.8516 -0.8378 -0.8370 5.4626 5.4751 5.6180 5.6382 5.7899 5.7960 5.8148 5.8290 5.8877 5.9006 6.1563 6.1654 6.3723 6.3826 6.4433 6.4522 6.5840 6.5937 6.7072 6.7252 6.9686 6.9812 7.0570 7.0678 7.3615 7.3903 7.5074 7.5325 7.5779 7.5872 7.6869 7.6926 8.0344 8.0520 8.1007 8.1297 8.1661 8.2109 8.2564 8.2738 8.3164 8.3433 8.3738 8.4221 8.5000 8.5447 8.5768 8.6062 8.6294 8.6788 8.7238 8.7430 8.9553 8.9733 9.1447 9.1838 9.2748 9.3099 9.3266 9.3438 9.4050 9.4393 9.4639 9.4685 9.5385 9.5490 9.5640 9.6072 9.7662 9.7687 9.9095 9.9374 10.9009 10.9583 11.0635 11.1455 11.1829 11.2140 11.2946 11.3253 11.4293 11.5025 11.5633 11.6141 12.1044 12.1250 12.1426 12.1514 12.2904 12.3059 12.3955 12.4183 12.7430 12.7718 12.9286 12.9347 13.1379 13.1726 13.3725 13.4060 13.6557 13.6783 13.7349 13.7447 14.3535 14.3584 14.5699 14.6073 14.7526 14.7680 14.8164 14.8583 14.8994 14.9533 15.0006 15.0445 15.0840 15.1066 15.1800 15.1968 15.3355 15.3429 15.4361 15.4460 15.5894 15.6144 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9960 0.2555 0.0605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 28050 PWs) bands (ev): -58.8704 -58.8704 -58.8700 -58.8700 -55.9205 -55.9205 -55.9205 -55.9205 -55.9182 -55.9182 -55.9181 -55.9181 -55.8624 -55.8624 -55.8623 -55.8623 -30.9919 -30.9919 -30.9918 -30.9918 -30.0738 -30.0738 -30.0738 -30.0738 -29.8690 -29.8690 -29.8689 -29.8689 -28.8325 -28.8325 -28.8316 -28.8316 -28.8220 -28.8220 -28.8211 -28.8210 -28.7698 -28.7698 -28.7698 -28.7698 -20.2585 -20.2585 -20.2580 -20.2580 -20.2138 -20.2136 -20.2129 -20.2128 -20.1891 -20.1891 -20.1887 -20.1887 -20.0931 -20.0929 -20.0926 -20.0924 -20.0673 -20.0673 -20.0670 -20.0670 -20.0541 -20.0540 -20.0539 -20.0538 -1.9651 -1.9616 -1.8917 -1.8871 -1.5904 -1.5903 -1.5863 -1.5859 -1.4287 -1.4269 -1.3158 -1.3118 -1.2882 -1.2839 -1.1981 -1.1980 -1.0624 -1.0622 -0.9315 -0.9300 -0.9056 -0.9041 -0.8431 -0.8430 5.5159 5.5181 5.6146 5.6164 5.6873 5.6930 5.9232 5.9240 6.3134 6.3154 6.4877 6.4947 6.5480 6.5542 6.5782 6.5896 6.7440 6.7588 6.7829 6.7840 6.9787 6.9858 7.0328 7.0360 7.0837 7.0979 7.1723 7.2008 7.3980 7.4253 7.4770 7.4897 7.7978 7.8015 7.8526 7.8555 8.2809 8.2912 8.3496 8.3593 8.4466 8.4482 8.4861 8.4997 8.5303 8.5345 8.5884 8.6034 8.6677 8.6730 8.7187 8.7374 8.9677 8.9770 8.9907 9.0004 9.2872 9.2882 9.4672 9.5179 9.5604 9.5630 9.6070 9.6420 9.8326 9.8513 9.9755 10.0301 10.0384 10.0625 10.2076 10.2194 10.6797 10.6805 10.7554 10.7705 10.9615 10.9645 11.1257 11.1316 11.1461 11.1532 11.2139 11.2332 12.0102 12.0175 12.0857 12.0885 12.2496 12.2587 12.3852 12.3871 12.6809 12.6855 12.6956 12.7028 13.3448 13.3559 13.4770 13.4776 13.5826 13.6067 13.8921 13.9162 14.4353 14.4445 14.6167 14.6236 14.6631 14.6667 14.7620 14.7670 15.0568 15.0582 15.0681 15.0802 15.1385 15.1427 15.1845 15.1907 15.2578 15.2780 15.3419 15.3808 15.4509 15.4618 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4227 0.3893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1572 ( 28001 PWs) bands (ev): -58.8695 -58.8695 -58.8695 -58.8695 -55.9205 -55.9205 -55.9205 -55.9205 -55.9182 -55.9182 -55.9181 -55.9181 -55.8624 -55.8624 -55.8623 -55.8623 -30.9917 -30.9917 -30.9917 -30.9917 -30.0737 -30.0737 -30.0737 -30.0737 -29.8689 -29.8689 -29.8689 -29.8689 -28.8323 -28.8322 -28.8319 -28.8318 -28.8218 -28.8217 -28.8213 -28.8212 -28.7698 -28.7698 -28.7698 -28.7698 -20.2584 -20.2584 -20.2581 -20.2581 -20.2135 -20.2134 -20.2131 -20.2130 -20.1890 -20.1890 -20.1888 -20.1888 -20.0931 -20.0929 -20.0926 -20.0925 -20.0673 -20.0673 -20.0670 -20.0670 -20.0541 -20.0540 -20.0539 -20.0538 -1.9176 -1.9079 -1.8642 -1.8462 -1.7329 -1.7122 -1.6949 -1.6831 -1.3649 -1.3640 -1.2782 -1.2777 -1.1804 -1.1781 -1.1627 -1.1599 -0.9962 -0.9947 -0.9924 -0.9908 -0.9673 -0.9669 -0.8815 -0.8814 5.5518 5.5535 5.5987 5.5997 5.8305 5.8405 6.0017 6.0201 6.2223 6.2300 6.3620 6.3666 6.4553 6.4579 6.6160 6.6245 6.6675 6.6762 6.7336 6.7364 6.7897 6.8031 6.8448 6.8631 7.2060 7.2152 7.2820 7.2848 7.5752 7.5935 7.6433 7.6604 7.8264 7.8314 7.8479 7.8554 8.2136 8.2249 8.3296 8.3406 8.3764 8.3819 8.4156 8.4198 8.6456 8.6594 8.6744 8.6878 8.7588 8.7829 8.8195 8.8423 8.9298 8.9451 9.0488 9.0665 9.2904 9.3028 9.4749 9.5063 9.5219 9.5334 9.6256 9.6690 9.7733 9.8101 9.8813 9.8857 9.9437 9.9560 10.1164 10.1255 10.6021 10.6423 10.7305 10.7413 10.9872 11.0059 11.0510 11.0968 11.1878 11.2273 11.2768 11.3183 12.0767 12.0796 12.1300 12.1367 12.2376 12.2451 12.3114 12.3175 12.7128 12.7160 12.7331 12.7516 13.3593 13.3627 13.4168 13.4246 13.6295 13.6739 13.7744 13.8242 14.4495 14.5449 14.5535 14.6624 14.7219 14.7588 14.7943 14.8051 14.9280 14.9475 15.0104 15.0344 15.0854 15.1050 15.1275 15.1419 15.1579 15.2119 15.3045 15.3577 15.3847 15.4154 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.1572 ( 28056 PWs) bands (ev): -58.8706 -58.8706 -58.8696 -58.8696 -55.9250 -55.9250 -55.9249 -55.9249 -55.9144 -55.9144 -55.9144 -55.9144 -55.8617 -55.8617 -55.8616 -55.8616 -30.9919 -30.9919 -30.9917 -30.9917 -30.0739 -30.0739 -30.0737 -30.0737 -29.8691 -29.8691 -29.8689 -29.8689 -28.8467 -28.8466 -28.8461 -28.8459 -28.8216 -28.8215 -28.8208 -28.8208 -28.7557 -28.7557 -28.7555 -28.7555 -20.2727 -20.2727 -20.2601 -20.2601 -20.2420 -20.2419 -20.2277 -20.2277 -20.1584 -20.1583 -20.1570 -20.1568 -20.1456 -20.1456 -20.1444 -20.1444 -20.0969 -20.0969 -20.0966 -20.0966 -19.9729 -19.9729 -19.9714 -19.9714 -2.7907 -2.7907 -2.5867 -2.5867 -1.5862 -1.5858 -1.2610 -1.2606 -1.1000 -1.0988 -1.0106 -1.0065 -0.9659 -0.9650 -0.8831 -0.8820 -0.8525 -0.8402 -0.8057 -0.7987 -0.7962 -0.7895 -0.7674 -0.7645 5.1496 5.1535 5.6164 5.6407 5.7864 5.8348 5.9061 5.9258 6.0096 6.0244 6.1658 6.1832 6.2340 6.2458 6.3176 6.3222 6.3661 6.3713 6.3853 6.3941 6.9473 6.9757 7.0859 7.1044 7.3242 7.3342 7.4508 7.4865 7.6074 7.6740 7.7477 7.7987 7.8898 7.9080 7.9525 7.9835 8.0331 8.0562 8.0753 8.1217 8.2144 8.2632 8.3527 8.3732 8.4057 8.4576 8.5448 8.5630 8.5819 8.5970 8.7650 8.7872 8.8368 8.8641 9.1122 9.1386 9.2483 9.2680 9.3123 9.3395 9.4085 9.4483 9.4802 9.4991 9.6612 9.6929 9.6955 9.7249 9.8382 9.8512 10.0296 10.0529 11.2391 11.2562 11.4580 11.4731 11.5535 11.5734 11.6039 11.6700 11.7078 11.8192 11.8903 12.0342 12.0665 12.0857 12.1827 12.2390 12.4203 12.4670 12.4873 12.5317 12.7426 12.8000 13.0016 13.0741 13.1194 13.1671 13.3006 13.3570 13.4662 13.4853 13.6405 13.7057 14.4569 14.4815 14.6162 14.6370 14.6626 14.7079 14.7389 14.7803 14.8489 14.8627 14.8788 14.8987 14.9429 14.9634 15.0766 15.0975 15.1764 15.1880 15.2599 15.2880 15.3317 15.3624 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0529 0.0018 0.0004 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 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 0.4619-0.1572 ( 27979 PWs) bands (ev): -58.8695 -58.8695 -58.8688 -58.8688 -55.9221 -55.9221 -55.9220 -55.9220 -55.9168 -55.9168 -55.9167 -55.9167 -55.8622 -55.8622 -55.8622 -55.8622 -30.9917 -30.9917 -30.9916 -30.9916 -30.0737 -30.0737 -30.0736 -30.0736 -29.8689 -29.8689 -29.8687 -29.8687 -28.8386 -28.8385 -28.8374 -28.8373 -28.8197 -28.8197 -28.8180 -28.8180 -28.7667 -28.7667 -28.7663 -28.7662 -20.2815 -20.2815 -20.2733 -20.2733 -20.2184 -20.2183 -20.2114 -20.2113 -20.1638 -20.1637 -20.1606 -20.1606 -20.1081 -20.1081 -20.1003 -20.1003 -20.0782 -20.0781 -20.0756 -20.0756 -20.0420 -20.0420 -20.0349 -20.0348 -2.2907 -2.2903 -2.1128 -2.1123 -1.6305 -1.6273 -1.4930 -1.4853 -1.3500 -1.3449 -1.1249 -1.1221 -1.1009 -1.0973 -1.0576 -1.0509 -1.0391 -1.0335 -0.9177 -0.9164 -0.8906 -0.8898 -0.8463 -0.8463 5.3251 5.3336 5.3691 5.3788 5.6813 5.6879 6.0023 6.0296 6.2101 6.2252 6.3642 6.3699 6.4135 6.4338 6.5222 6.5347 6.7030 6.7116 6.7661 6.7706 7.0042 7.0138 7.1121 7.1247 7.3468 7.3671 7.4145 7.4527 7.5222 7.5457 7.6283 7.6369 7.9287 7.9451 8.0647 8.0850 8.1945 8.2155 8.2755 8.2792 8.3231 8.3415 8.3925 8.4043 8.4676 8.4893 8.5284 8.5464 8.7123 8.7254 8.8239 8.8477 8.8731 8.8980 8.9326 8.9753 9.0872 9.1018 9.1707 9.2167 9.3583 9.4087 9.5578 9.6245 9.6822 9.7058 9.7236 9.7408 9.9612 9.9711 10.0702 10.0882 10.8034 10.8794 10.9814 11.0381 11.0841 11.1323 11.1804 11.1878 11.3938 11.4139 11.5154 11.5757 12.0812 12.0889 12.1044 12.1273 12.3170 12.3287 12.3879 12.4062 12.7810 12.8080 12.8998 12.9084 13.1422 13.1774 13.3186 13.3441 13.7161 13.7266 13.9329 13.9635 14.1786 14.2914 14.3378 14.4603 14.6677 14.7160 14.7556 14.8069 14.8300 14.8501 15.0758 15.1039 15.2404 15.2517 15.2876 15.2947 15.3356 15.3380 15.3884 15.4181 15.4853 15.4991 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9790 0.3760 0.1359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3810 ev ! total energy = -1438.91100674 Ry Harris-Foulkes estimate = -1438.91100675 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -453.92760072 Ry hartree contribution = 302.11581657 Ry xc contribution = -346.50795740 Ry ewald contribution = -940.59072489 Ry smearing contrib. (-TS) = -0.00054031 Ry convergence has been achieved in 18 iterations Writing output data file Ta3CrS6.save init_run : 12.32s CPU 8.48s WALL ( 1 calls) electrons : 544.94s CPU 422.22s WALL ( 1 calls) Called by init_run: wfcinit : 10.54s CPU 7.37s WALL ( 1 calls) potinit : 0.27s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 429.25s CPU 360.61s WALL ( 18 calls) sum_band : 99.74s CPU 52.21s WALL ( 18 calls) v_of_rho : 0.48s CPU 0.26s WALL ( 19 calls) v_h : 0.06s CPU 0.04s WALL ( 19 calls) v_xc : 0.42s CPU 0.22s WALL ( 19 calls) newd : 14.99s CPU 8.65s WALL ( 19 calls) mix_rho : 0.68s CPU 0.37s WALL ( 18 calls) Called by c_bands: init_us_2 : 2.24s CPU 1.15s WALL ( 444 calls) cegterg : 393.89s CPU 342.38s WALL ( 216 calls) Called by sum_band: sum_band:bec : 16.61s CPU 8.44s WALL ( 216 calls) addusdens : 3.69s CPU 2.52s WALL ( 18 calls) Called by *egterg: h_psi : 223.27s CPU 171.94s WALL ( 1191 calls) s_psi : 34.99s CPU 34.88s WALL ( 1191 calls) g_psi : 0.29s CPU 0.37s WALL ( 963 calls) cdiaghg : 87.35s CPU 87.70s WALL ( 1179 calls) cegterg:over : 19.33s CPU 19.27s WALL ( 963 calls) cegterg:upda : 15.60s CPU 15.81s WALL ( 963 calls) cegterg:last : 6.09s CPU 6.07s WALL ( 216 calls) cdiaghg:chol : 4.43s CPU 4.58s WALL ( 1179 calls) cdiaghg:inve : 3.62s CPU 3.59s WALL ( 1179 calls) cdiaghg:para : 7.57s CPU 7.61s WALL ( 2358 calls) Called by h_psi: h_psi:vloc : 158.23s CPU 110.62s WALL ( 1191 calls) h_psi:vnl : 63.91s CPU 60.43s WALL ( 1191 calls) add_vuspsi : 31.17s CPU 31.17s WALL ( 1191 calls) General routines calbec : 62.22s CPU 44.23s WALL ( 1407 calls) fft : 1.36s CPU 0.74s WALL ( 357 calls) fftw : 192.89s CPU 126.99s WALL ( 561268 calls) Parallel routines fft_scatter : 133.62s CPU 93.43s WALL ( 561625 calls) PWSCF : 9m31.37s CPU 7m27.46s WALL This run was terminated on: 3:19:55 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=