Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 1:50:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 111 89 23 6724 4758 664 Max 112 90 24 6729 4786 671 Sum 8059 6417 1715 484377 343925 48137 bravais-lattice index = 14 lattice parameter (alat) = 16.2274 a.u. unit-cell volume = 3557.7226 (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 = 402.0000 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)= 16.227387 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.292540 celldm(5)= -0.292540 celldm(6)= -0.292540 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.292540 0.956253 0.000000 ) a(3) = ( -0.292540 -0.395418 0.870669 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.305923 0.474930 ) b(2) = ( 0.000000 1.045748 0.474930 ) b(3) = ( 0.000000 0.000000 1.148542 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Br 7.00 79.90400 Br( 1.00) Co 17.00 58.93320 Co( 1.00) Sc 11.00 44.95590 Sc( 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 0.3828472), wk = 0.0740741 k( 3) = ( 0.0000000 0.3485827 0.1583101), wk = 0.0740741 k( 4) = ( 0.0000000 0.3485827 0.5411572), wk = 0.0740741 k( 5) = ( 0.0000000 0.3485827 -0.2245371), wk = 0.0740741 k( 6) = ( 0.3333333 0.1019743 0.1583101), wk = 0.0740741 k( 7) = ( 0.3333333 0.1019743 0.5411572), wk = 0.0740741 k( 8) = ( 0.3333333 0.1019743 -0.2245371), wk = 0.0740741 k( 9) = ( 0.3333333 0.4505570 0.3166201), wk = 0.0740741 k( 10) = ( 0.3333333 0.4505570 0.6994673), wk = 0.0740741 k( 11) = ( 0.3333333 0.4505570 -0.0662270), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2466083 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2466083 0.3828472), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2466083 -0.3828472), 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: 484377 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 343925 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.98 Mb ( 1220, 214) NL pseudopotentials 4.10 Mb ( 610, 440) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6725) G-vector shells 0.04 Mb ( 5862) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.94 Mb ( 1220, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 2.87 Mb ( 440, 2, 214) Arrays for rho mixing 2.85 Mb ( 23328, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 177.98148, renormalised to 178.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 18.6 secs per-process dynamical memory: 139.3 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 60.8 secs total energy = -1324.10553344 Ry Harris-Foulkes estimate = -1326.93297708 Ry estimated scf accuracy < 3.43572051 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 6.1 total cpu time spent up to now is 130.0 secs total energy = -1319.97777725 Ry Harris-Foulkes estimate = -1339.71882546 Ry estimated scf accuracy < 115.34287203 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 9.6 total cpu time spent up to now is 205.2 secs total energy = -1324.89515820 Ry Harris-Foulkes estimate = -1327.33528764 Ry estimated scf accuracy < 15.78658979 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 6.9 total cpu time spent up to now is 257.3 secs total energy = -1326.31951270 Ry Harris-Foulkes estimate = -1326.62060945 Ry estimated scf accuracy < 2.10248641 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.1 total cpu time spent up to now is 294.0 secs total energy = -1326.38196892 Ry Harris-Foulkes estimate = -1326.45995695 Ry estimated scf accuracy < 0.46323976 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 5.9 total cpu time spent up to now is 337.4 secs total energy = -1326.36550550 Ry Harris-Foulkes estimate = -1326.42853454 Ry estimated scf accuracy < 0.46738379 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 2.4 total cpu time spent up to now is 374.5 secs total energy = -1326.35030300 Ry Harris-Foulkes estimate = -1326.37674371 Ry estimated scf accuracy < 0.26634036 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 5.9 total cpu time spent up to now is 428.9 secs total energy = -1326.36482495 Ry Harris-Foulkes estimate = -1326.39328055 Ry estimated scf accuracy < 0.45214343 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 1.1 total cpu time spent up to now is 463.9 secs total energy = -1326.37813240 Ry Harris-Foulkes estimate = -1326.37901431 Ry estimated scf accuracy < 0.01221186 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-06, avg # of iterations = 7.6 total cpu time spent up to now is 522.7 secs total energy = -1326.38125739 Ry Harris-Foulkes estimate = -1326.38217702 Ry estimated scf accuracy < 0.03878056 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-06, avg # of iterations = 1.8 total cpu time spent up to now is 558.4 secs total energy = -1326.38153712 Ry Harris-Foulkes estimate = -1326.38149000 Ry estimated scf accuracy < 0.01396761 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-06, avg # of iterations = 1.0 total cpu time spent up to now is 593.1 secs total energy = -1326.37975070 Ry Harris-Foulkes estimate = -1326.38166669 Ry estimated scf accuracy < 0.02624965 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-06, avg # of iterations = 1.0 total cpu time spent up to now is 628.1 secs total energy = -1326.38076440 Ry Harris-Foulkes estimate = -1326.38079795 Ry estimated scf accuracy < 0.00054292 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.05E-07, avg # of iterations = 11.3 total cpu time spent up to now is 684.1 secs total energy = -1326.38079407 Ry Harris-Foulkes estimate = -1326.38083182 Ry estimated scf accuracy < 0.00064016 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-07, avg # of iterations = 1.1 total cpu time spent up to now is 719.0 secs total energy = -1326.38076508 Ry Harris-Foulkes estimate = -1326.38080524 Ry estimated scf accuracy < 0.00034693 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 4.0 total cpu time spent up to now is 758.9 secs total energy = -1326.38077694 Ry Harris-Foulkes estimate = -1326.38078303 Ry estimated scf accuracy < 0.00008676 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-08, avg # of iterations = 6.0 total cpu time spent up to now is 802.6 secs total energy = -1326.38078258 Ry Harris-Foulkes estimate = -1326.38078426 Ry estimated scf accuracy < 0.00002396 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 6.4 total cpu time spent up to now is 849.1 secs total energy = -1326.38078505 Ry Harris-Foulkes estimate = -1326.38078531 Ry estimated scf accuracy < 0.00001375 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-09, avg # of iterations = 1.4 total cpu time spent up to now is 884.5 secs total energy = -1326.38078401 Ry Harris-Foulkes estimate = -1326.38078550 Ry estimated scf accuracy < 0.00001784 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-09, avg # of iterations = 4.6 total cpu time spent up to now is 924.8 secs total energy = -1326.38078395 Ry Harris-Foulkes estimate = -1326.38078494 Ry estimated scf accuracy < 0.00000675 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-09, avg # of iterations = 1.9 total cpu time spent up to now is 960.7 secs total energy = -1326.38078422 Ry Harris-Foulkes estimate = -1326.38078438 Ry estimated scf accuracy < 0.00000090 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-10, avg # of iterations = 6.0 total cpu time spent up to now is 1011.1 secs total energy = -1326.38078442 Ry Harris-Foulkes estimate = -1326.38078448 Ry estimated scf accuracy < 0.00000036 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 3.9 total cpu time spent up to now is 1050.1 secs total energy = -1326.38078442 Ry Harris-Foulkes estimate = -1326.38078444 Ry estimated scf accuracy < 0.00000006 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 5.4 total cpu time spent up to now is 1105.5 secs total energy = -1326.38078445 Ry Harris-Foulkes estimate = -1326.38078445 Ry estimated scf accuracy < 0.00000003 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1140.4 secs total energy = -1326.38078445 Ry Harris-Foulkes estimate = -1326.38078445 Ry estimated scf accuracy < 0.00000001 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-12, avg # of iterations = 5.0 total cpu time spent up to now is 1183.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 42983 PWs) bands (ev): -84.6261 -84.6261 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8067 -42.8067 -42.7933 -42.7933 -42.7927 -42.7927 -42.7905 -42.7905 -42.7900 -42.7900 -42.7900 -42.7900 -23.3261 -23.3261 -22.8401 -22.8401 -22.7910 -22.7910 -21.8338 -21.8338 -21.8330 -21.8330 -21.8278 -21.8278 -21.8255 -21.8255 -21.7952 -21.7952 -21.7918 -21.7918 -21.4233 -21.4233 -21.3849 -21.3849 -21.3844 -21.3844 -21.3675 -21.3675 -21.3548 -21.3548 -21.3540 -21.3540 -21.2122 -21.2122 -21.1736 -21.1736 -21.1320 -21.1320 -21.1292 -21.1292 -21.1241 -21.1241 -21.1190 -21.1190 -9.6752 -9.6752 -9.2615 -9.2615 -9.2613 -9.2613 -9.2583 -9.2583 -9.2238 -9.2238 -9.2223 -9.2223 -8.9400 -8.9400 -8.8137 -8.8137 -8.8121 -8.8121 -8.7724 -8.7724 -8.7712 -8.7712 -8.7710 -8.7710 0.9826 0.9826 1.1150 1.1150 1.2447 1.2447 1.2847 1.2847 1.3337 1.3337 1.3811 1.3811 1.5058 1.5058 1.5671 1.5671 1.6287 1.6287 1.7426 1.7426 1.8029 1.8029 2.0185 2.0185 2.2766 2.2766 2.2846 2.2846 2.4019 2.4019 2.4329 2.4329 2.6338 2.6338 2.6595 2.6595 2.7010 2.7010 2.7422 2.7422 2.7681 2.7681 2.8098 2.8098 2.8911 2.8911 2.9892 2.9892 3.0466 3.0466 3.1099 3.1099 3.1883 3.1883 3.3806 3.3806 3.4356 3.4356 3.5039 3.5039 3.5077 3.5077 3.5406 3.5406 3.7614 3.7614 3.9954 3.9954 4.1868 4.1868 4.2496 4.2496 4.6806 4.6806 5.0979 5.0979 5.1443 5.1443 5.2096 5.2096 5.4254 5.4254 5.4429 5.4429 6.9966 6.9966 7.2003 7.2003 7.2173 7.2173 7.4082 7.4082 7.5049 7.5049 7.5332 7.5332 8.1905 8.1905 8.5045 8.5045 8.5158 8.5158 8.5611 8.5611 8.7196 8.7196 8.7210 8.7210 8.7216 8.7216 8.7294 8.7294 8.8303 8.8303 8.9205 8.9205 8.9549 8.9549 8.9551 8.9551 9.0451 9.0451 9.0496 9.0496 9.2144 9.2149 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 0.9941 0.9941 0.9799 0.9799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3828 ( 42960 PWs) bands (ev): -84.6261 -84.6261 -50.3013 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2.6362 2.7477 2.7477 2.7998 2.7998 2.9103 2.9103 2.9492 2.9492 3.0232 3.0232 3.0929 3.0929 3.1429 3.1429 3.2172 3.2172 3.2750 3.2750 3.3812 3.3812 3.4507 3.4507 3.5101 3.5101 3.6374 3.6374 3.7723 3.7723 3.9263 3.9263 4.0132 4.0132 4.1155 4.1155 4.8716 4.8716 5.0875 5.0875 5.1540 5.1540 5.2281 5.2281 5.4299 5.4299 5.4540 5.4540 6.9729 6.9729 7.0541 7.0541 7.1823 7.1823 7.3383 7.3383 7.5523 7.5523 7.6065 7.6065 8.2871 8.2871 8.3391 8.3391 8.4842 8.4842 8.5851 8.5851 8.6777 8.6777 8.6950 8.6950 8.7551 8.7551 8.7918 8.7918 8.8701 8.8701 8.9150 8.9150 8.9748 8.9748 9.0194 9.0194 9.0830 9.0830 9.1092 9.1093 9.1544 9.1544 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 0.9984 0.9984 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3486 0.1583 ( 42960 PWs) bands (ev): -84.6261 -84.6261 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8066 -42.8066 -42.7934 -42.7934 -42.7928 -42.7928 -42.7905 -42.7905 -42.7900 -42.7900 -42.7898 -42.7898 -23.3261 -23.3261 -22.8401 -22.8401 -22.7910 -22.7910 -21.8335 -21.8335 -21.8324 -21.8324 -21.8282 -21.8282 -21.8257 -21.8257 -21.7948 -21.7948 -21.7924 -21.7924 -21.4230 -21.4230 -21.3853 -21.3853 -21.3846 -21.3846 -21.3678 -21.3678 -21.3545 -21.3545 -21.3536 -21.3536 -21.2109 -21.2109 -21.1749 -21.1749 -21.1312 -21.1312 -21.1281 -21.1281 -21.1252 -21.1252 -21.1198 -21.1198 -9.6175 -9.6175 -9.3445 -9.3445 -9.2592 -9.2592 -9.2464 -9.2464 -9.2323 -9.2323 -9.2246 -9.2246 -8.9196 -8.9196 -8.8746 -8.8746 -8.8318 -8.8318 -8.7662 -8.7662 -8.7386 -8.7386 -8.7303 -8.7303 0.9097 0.9097 1.0818 1.0818 1.2298 1.2298 1.2985 1.2985 1.4045 1.4045 1.4555 1.4555 1.4820 1.4820 1.5897 1.5897 1.7120 1.7120 1.8274 1.8274 1.8542 1.8542 2.0482 2.0482 2.1567 2.1567 2.2890 2.2890 2.3591 2.3591 2.4587 2.4587 2.5226 2.5226 2.5884 2.5884 2.6362 2.6362 2.7477 2.7477 2.7998 2.7998 2.9103 2.9103 2.9492 2.9492 3.0232 3.0232 3.0929 3.0929 3.1429 3.1429 3.2172 3.2172 3.2750 3.2750 3.3812 3.3812 3.4507 3.4507 3.5101 3.5101 3.6374 3.6374 3.7723 3.7723 3.9263 3.9263 4.0132 4.0132 4.1155 4.1155 4.8716 4.8716 5.0875 5.0875 5.1540 5.1540 5.2281 5.2281 5.4299 5.4299 5.4540 5.4540 6.9729 6.9729 7.0541 7.0541 7.1823 7.1823 7.3383 7.3383 7.5523 7.5523 7.6065 7.6065 8.2871 8.2871 8.3391 8.3391 8.4842 8.4842 8.5851 8.5851 8.6777 8.6777 8.6950 8.6950 8.7551 8.7551 8.7918 8.7918 8.8701 8.8701 8.9150 8.9150 8.9748 8.9748 9.0194 9.0194 9.0830 9.0830 9.1092 9.1092 9.1544 9.1544 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 0.9984 0.9984 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3486 0.5412 ( 42995 PWs) bands (ev): -84.6262 -84.6262 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8065 -42.8065 -42.7935 -42.7935 -42.7929 -42.7929 -42.7906 -42.7906 -42.7899 -42.7899 -42.7897 -42.7897 -23.3261 -23.3261 -22.8401 -22.8401 -22.7910 -22.7910 -21.8333 -21.8333 -21.8320 -21.8320 -21.8285 -21.8285 -21.8260 -21.8260 -21.7943 -21.7943 -21.7929 -21.7929 -21.4227 -21.4227 -21.3855 -21.3855 -21.3848 -21.3848 -21.3681 -21.3681 -21.3541 -21.3541 -21.3534 -21.3534 -21.2096 -21.2096 -21.1761 -21.1761 -21.1307 -21.1307 -21.1278 -21.1278 -21.1252 -21.1252 -21.1209 -21.1209 -9.5693 -9.5693 -9.3448 -9.3448 -9.3290 -9.3290 -9.2507 -9.2507 -9.2329 -9.2329 -9.2010 -9.2010 -8.9096 -8.9096 -8.9048 -8.9048 -8.8416 -8.8416 -8.7445 -8.7445 -8.7407 -8.7407 -8.7205 -8.7205 0.9666 0.9666 1.0486 1.0486 1.1592 1.1592 1.3446 1.3446 1.3891 1.3891 1.4568 1.4568 1.5618 1.5618 1.6606 1.6606 1.7504 1.7504 1.8262 1.8262 1.9851 1.9851 2.0158 2.0158 2.1910 2.1910 2.2286 2.2286 2.3265 2.3265 2.3916 2.3916 2.5393 2.5393 2.6269 2.6269 2.6571 2.6571 2.7057 2.7057 2.7843 2.7843 2.8172 2.8172 2.9282 2.9282 3.0014 3.0014 3.0357 3.0357 3.1285 3.1285 3.2159 3.2159 3.2574 3.2574 3.3582 3.3582 3.4208 3.4208 3.5634 3.5634 3.6531 3.6531 3.7887 3.7887 3.8579 3.8579 3.9690 3.9690 4.1049 4.1049 4.9479 4.9479 5.1073 5.1073 5.1526 5.1526 5.2280 5.2280 5.4415 5.4415 5.4556 5.4556 6.9165 6.9165 7.0966 7.0966 7.1461 7.1461 7.3430 7.3430 7.5536 7.5536 7.6145 7.6145 8.2428 8.2428 8.3508 8.3508 8.4805 8.4805 8.5602 8.5602 8.6621 8.6621 8.6995 8.6995 8.8038 8.8038 8.8455 8.8455 8.8997 8.8997 8.9840 8.9841 9.0015 9.0015 9.0356 9.0356 9.0552 9.0552 9.0967 9.0967 9.1327 9.1329 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 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3486-0.2245 ( 43001 PWs) bands (ev): -84.6262 -84.6262 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8065 -42.8065 -42.7935 -42.7935 -42.7929 -42.7929 -42.7906 -42.7906 -42.7899 -42.7899 -42.7897 -42.7897 -23.3261 -23.3261 -22.8401 -22.8401 -22.7910 -22.7910 -21.8335 -21.8335 -21.8321 -21.8321 -21.8284 -21.8284 -21.8260 -21.8260 -21.7944 -21.7944 -21.7927 -21.7927 -21.4229 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7.1132 7.1132 7.1960 7.1960 7.3860 7.3860 7.4907 7.4907 7.5519 7.5519 8.1931 8.1931 8.3649 8.3649 8.4854 8.4854 8.5872 8.5872 8.6873 8.6873 8.8022 8.8022 8.8168 8.8168 8.8593 8.8593 8.8761 8.8761 8.9229 8.9229 8.9482 8.9482 8.9921 8.9921 9.0508 9.0508 9.1092 9.1092 9.1413 9.1413 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 0.9957 0.9957 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1020 0.1583 ( 42960 PWs) bands (ev): -84.6261 -84.6261 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8066 -42.8066 -42.7934 -42.7934 -42.7928 -42.7928 -42.7905 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3.2750 3.3812 3.3812 3.4507 3.4507 3.5101 3.5101 3.6374 3.6374 3.7723 3.7723 3.9263 3.9263 4.0132 4.0132 4.1155 4.1155 4.8716 4.8716 5.0875 5.0875 5.1540 5.1540 5.2281 5.2281 5.4299 5.4299 5.4540 5.4540 6.9729 6.9729 7.0541 7.0541 7.1823 7.1823 7.3383 7.3383 7.5523 7.5523 7.6065 7.6065 8.2871 8.2871 8.3391 8.3391 8.4842 8.4842 8.5851 8.5851 8.6777 8.6777 8.6951 8.6951 8.7551 8.7551 8.7918 8.7918 8.8701 8.8701 8.9150 8.9150 8.9748 8.9748 9.0194 9.0194 9.0830 9.0830 9.1092 9.1092 9.1544 9.1544 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 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0.0000 0.0000 k = 0.3333 0.1020 0.5412 ( 42995 PWs) bands (ev): -84.6262 -84.6262 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8065 -42.8065 -42.7935 -42.7935 -42.7929 -42.7929 -42.7906 -42.7906 -42.7899 -42.7899 -42.7897 -42.7897 -23.3261 -23.3261 -22.8401 -22.8401 -22.7910 -22.7910 -21.8333 -21.8333 -21.8320 -21.8320 -21.8285 -21.8285 -21.8260 -21.8260 -21.7943 -21.7943 -21.7929 -21.7929 -21.4227 -21.4227 -21.3855 -21.3855 -21.3848 -21.3848 -21.3681 -21.3681 -21.3541 -21.3541 -21.3534 -21.3534 -21.2096 -21.2096 -21.1761 -21.1761 -21.1307 -21.1307 -21.1279 -21.1279 -21.1252 -21.1252 -21.1209 -21.1209 -9.5693 -9.5693 -9.3448 -9.3448 -9.3290 -9.3290 -9.2507 -9.2507 -9.2329 -9.2329 -9.2010 -9.2010 -8.9096 -8.9096 -8.9048 -8.9048 -8.8416 -8.8416 -8.7445 -8.7445 -8.7407 -8.7407 -8.7205 -8.7205 0.9666 0.9666 1.0486 1.0486 1.1592 1.1592 1.3446 1.3446 1.3891 1.3891 1.4568 1.4568 1.5618 1.5618 1.6606 1.6606 1.7504 1.7504 1.8262 1.8262 1.9851 1.9851 2.0158 2.0158 2.1910 2.1910 2.2286 2.2286 2.3265 2.3265 2.3916 2.3916 2.5393 2.5393 2.6269 2.6269 2.6571 2.6571 2.7057 2.7057 2.7843 2.7843 2.8172 2.8172 2.9282 2.9282 3.0014 3.0014 3.0357 3.0357 3.1285 3.1285 3.2159 3.2159 3.2574 3.2574 3.3582 3.3582 3.4208 3.4208 3.5634 3.5634 3.6531 3.6531 3.7887 3.7887 3.8579 3.8579 3.9690 3.9690 4.1049 4.1049 4.9479 4.9479 5.1073 5.1073 5.1526 5.1526 5.2280 5.2280 5.4415 5.4415 5.4556 5.4556 6.9165 6.9165 7.0966 7.0966 7.1461 7.1461 7.3430 7.3430 7.5536 7.5536 7.6145 7.6145 8.2428 8.2428 8.3508 8.3508 8.4805 8.4805 8.5602 8.5602 8.6621 8.6621 8.6995 8.6995 8.8038 8.8038 8.8455 8.8455 8.8997 8.8997 8.9841 8.9841 9.0015 9.0015 9.0356 9.0356 9.0552 9.0552 9.0967 9.0967 9.1325 9.1326 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1020-0.2245 ( 43001 PWs) bands (ev): -84.6262 -84.6262 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8065 -42.8065 -42.7935 -42.7935 -42.7929 -42.7929 -42.7906 -42.7906 -42.7899 -42.7899 -42.7897 -42.7897 -23.3261 -23.3261 -22.8401 -22.8401 -22.7910 -22.7910 -21.8335 -21.8335 -21.8321 -21.8321 -21.8284 -21.8284 -21.8260 -21.8260 -21.7944 -21.7944 -21.7927 -21.7927 -21.4229 -21.4229 -21.3854 -21.3854 -21.3848 -21.3848 -21.3681 -21.3681 -21.3542 -21.3542 -21.3534 -21.3534 -21.2097 -21.2097 -21.1761 -21.1761 -21.1301 -21.1301 -21.1285 -21.1285 -21.1252 -21.1252 -21.1207 -21.1207 -9.6014 -9.6014 -9.3135 -9.3135 -9.3110 -9.3110 -9.2406 -9.2406 -9.2378 -9.2378 -9.2042 -9.2042 -8.9286 -8.9286 -8.8900 -8.8900 -8.8271 -8.8271 -8.7698 -8.7698 -8.7385 -8.7385 -8.7281 -8.7281 0.9953 0.9953 1.1091 1.1091 1.2774 1.2774 1.3649 1.3649 1.4019 1.4019 1.4500 1.4500 1.4905 1.4905 1.6314 1.6314 1.7057 1.7057 1.8060 1.8060 1.8553 1.8553 1.9399 1.9399 2.0844 2.0844 2.2494 2.2494 2.3875 2.3875 2.4545 2.4545 2.5273 2.5273 2.5703 2.5703 2.6987 2.6987 2.7589 2.7589 2.8242 2.8242 2.8748 2.8748 2.9402 2.9402 3.0094 3.0094 3.0708 3.0708 3.1396 3.1396 3.1813 3.1813 3.2560 3.2560 3.3019 3.3019 3.3481 3.3481 3.5747 3.5747 3.6596 3.6596 3.7676 3.7676 3.8701 3.8701 3.9695 3.9695 4.1572 4.1572 4.9233 4.9233 5.1058 5.1058 5.1568 5.1568 5.2261 5.2261 5.4425 5.4425 5.4617 5.4617 6.9851 6.9851 7.1132 7.1132 7.1960 7.1960 7.3860 7.3860 7.4906 7.4906 7.5519 7.5519 8.1931 8.1931 8.3649 8.3649 8.4854 8.4854 8.5872 8.5872 8.6873 8.6873 8.8022 8.8022 8.8168 8.8168 8.8592 8.8593 8.8761 8.8761 8.9229 8.9229 8.9482 8.9482 8.9920 8.9920 9.0507 9.0507 9.1090 9.1091 9.1413 9.1413 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 0.9957 0.9957 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4506 0.3166 ( 42995 PWs) bands (ev): -84.6262 -84.6262 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8065 -42.8065 -42.7935 -42.7935 -42.7929 -42.7929 -42.7906 -42.7906 -42.7899 -42.7899 -42.7897 -42.7897 -23.3261 -23.3261 -22.8401 -22.8401 -22.7910 -22.7910 -21.8333 -21.8333 -21.8320 -21.8320 -21.8285 -21.8285 -21.8260 -21.8260 -21.7943 -21.7943 -21.7929 -21.7929 -21.4227 -21.4227 -21.3855 -21.3855 -21.3848 -21.3848 -21.3681 -21.3681 -21.3541 -21.3541 -21.3534 -21.3534 -21.2096 -21.2096 -21.1761 -21.1761 -21.1307 -21.1307 -21.1279 -21.1279 -21.1252 -21.1252 -21.1209 -21.1209 -9.5693 -9.5693 -9.3448 -9.3448 -9.3290 -9.3290 -9.2507 -9.2507 -9.2329 -9.2329 -9.2010 -9.2010 -8.9096 -8.9096 -8.9048 -8.9048 -8.8416 -8.8416 -8.7445 -8.7445 -8.7407 -8.7407 -8.7205 -8.7205 0.9666 0.9666 1.0486 1.0486 1.1592 1.1592 1.3446 1.3446 1.3891 1.3891 1.4568 1.4568 1.5618 1.5618 1.6606 1.6606 1.7504 1.7504 1.8262 1.8262 1.9851 1.9851 2.0158 2.0158 2.1910 2.1910 2.2286 2.2286 2.3265 2.3265 2.3916 2.3916 2.5393 2.5393 2.6269 2.6269 2.6571 2.6571 2.7057 2.7057 2.7843 2.7843 2.8172 2.8172 2.9282 2.9282 3.0014 3.0014 3.0357 3.0357 3.1285 3.1285 3.2159 3.2159 3.2574 3.2574 3.3582 3.3582 3.4208 3.4208 3.5634 3.5634 3.6531 3.6531 3.7887 3.7887 3.8579 3.8579 3.9690 3.9690 4.1049 4.1049 4.9479 4.9479 5.1073 5.1073 5.1526 5.1526 5.2280 5.2280 5.4415 5.4415 5.4556 5.4556 6.9165 6.9165 7.0966 7.0966 7.1461 7.1461 7.3430 7.3430 7.5536 7.5536 7.6145 7.6145 8.2428 8.2428 8.3508 8.3508 8.4805 8.4805 8.5602 8.5602 8.6621 8.6621 8.6995 8.6995 8.8038 8.8038 8.8455 8.8455 8.8997 8.8997 8.9840 8.9840 9.0015 9.0015 9.0356 9.0356 9.0552 9.0552 9.0967 9.0967 9.1325 9.1327 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 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4506 0.6995 ( 42986 PWs) bands (ev): -84.6262 -84.6262 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8064 -42.8064 -42.7936 -42.7936 -42.7930 -42.7930 -42.7907 -42.7907 -42.7897 -42.7897 -42.7897 -42.7897 -23.3261 -23.3261 -22.8401 -22.8401 -22.7910 -22.7910 -21.8332 -21.8332 -21.8317 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5.0329 5.1186 5.1186 5.1488 5.1488 5.2251 5.2251 5.4529 5.4529 5.4570 5.4570 7.0180 7.0180 7.0198 7.0198 7.1938 7.1938 7.4012 7.4012 7.4966 7.4966 7.5244 7.5244 8.2278 8.2278 8.4309 8.4309 8.4323 8.4323 8.4661 8.4661 8.7525 8.7525 8.8374 8.8374 8.8439 8.8439 8.9022 8.9022 8.9026 8.9026 8.9801 8.9801 8.9839 8.9839 9.0117 9.0117 9.0577 9.0577 9.1112 9.1112 9.1202 9.1202 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 0.9963 0.9963 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4506-0.0662 ( 43019 PWs) bands (ev): -84.6263 -84.6263 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8064 -42.8064 -42.7936 -42.7936 -42.7930 -42.7930 -42.7907 -42.7907 -42.7897 -42.7897 -42.7897 -42.7897 -23.3261 -23.3261 -22.8401 -22.8401 -22.7910 -22.7910 -21.8330 -21.8330 -21.8317 -21.8317 -21.8287 -21.8287 -21.8263 -21.8263 -21.7943 -21.7943 -21.7930 -21.7930 -21.4225 -21.4225 -21.3854 -21.3854 -21.3853 -21.3853 -21.3684 -21.3684 -21.3536 -21.3536 -21.3534 -21.3534 -21.2083 -21.2083 -21.1773 -21.1773 -21.1300 -21.1300 -21.1282 -21.1282 -21.1249 -21.1249 -21.1218 -21.1218 -9.5648 -9.5648 -9.3234 -9.3234 -9.2949 -9.2949 -9.2930 -9.2930 -9.2147 -9.2147 -9.2104 -9.2104 -8.9361 -8.9361 -8.9320 -8.9320 -8.7815 -8.7815 -8.7655 -8.7655 -8.7600 -8.7600 -8.7185 -8.7185 0.9386 0.9386 1.1504 1.1504 1.2332 1.2332 1.4034 1.4034 1.4324 1.4324 1.4778 1.4778 1.5674 1.5674 1.6672 1.6672 1.7645 1.7645 1.8568 1.8568 1.9934 1.9934 2.0362 2.0362 2.1154 2.1154 2.2359 2.2359 2.2979 2.2979 2.3516 2.3516 2.4133 2.4133 2.5792 2.5792 2.6651 2.6651 2.7152 2.7152 2.7371 2.7371 2.8582 2.8582 2.8965 2.8965 2.9239 2.9239 2.9623 2.9623 3.1018 3.1018 3.1518 3.1518 3.2634 3.2634 3.3143 3.3143 3.4198 3.4198 3.5494 3.5494 3.6917 3.6917 3.7934 3.7934 3.8625 3.8625 3.9705 3.9705 4.1837 4.1837 5.0301 5.0301 5.1172 5.1172 5.1527 5.1527 5.2445 5.2445 5.4526 5.4526 5.4598 5.4598 6.9544 6.9544 6.9639 6.9639 7.1452 7.1452 7.3936 7.3936 7.5697 7.5697 7.6008 7.6008 8.2940 8.2940 8.3673 8.3673 8.4420 8.4420 8.5130 8.5130 8.6971 8.6971 8.7332 8.7332 8.7492 8.7492 8.8888 8.8888 8.9680 8.9680 8.9947 8.9947 9.0128 9.0128 9.0277 9.0277 9.0935 9.0935 9.1219 9.1219 9.1471 9.1471 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2466-0.0000 ( 43001 PWs) bands (ev): -84.6262 -84.6262 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8065 -42.8065 -42.7935 -42.7935 -42.7929 -42.7929 -42.7906 -42.7906 -42.7899 -42.7899 -42.7897 -42.7897 -23.3261 -23.3261 -22.8401 -22.8401 -22.7910 -22.7910 -21.8335 -21.8335 -21.8321 -21.8321 -21.8284 -21.8284 -21.8260 -21.8260 -21.7944 -21.7944 -21.7927 -21.7927 -21.4229 -21.4229 -21.3854 -21.3854 -21.3848 -21.3848 -21.3681 -21.3681 -21.3542 -21.3542 -21.3534 -21.3534 -21.2097 -21.2097 -21.1761 -21.1761 -21.1301 -21.1301 -21.1285 -21.1285 -21.1252 -21.1252 -21.1207 -21.1207 -9.6014 -9.6014 -9.3134 -9.3134 -9.3110 -9.3110 -9.2406 -9.2406 -9.2378 -9.2378 -9.2042 -9.2042 -8.9286 -8.9286 -8.8900 -8.8900 -8.8271 -8.8271 -8.7698 -8.7698 -8.7385 -8.7385 -8.7281 -8.7281 0.9953 0.9953 1.1091 1.1091 1.2774 1.2774 1.3649 1.3649 1.4019 1.4019 1.4500 1.4500 1.4905 1.4905 1.6314 1.6314 1.7057 1.7057 1.8060 1.8060 1.8553 1.8553 1.9399 1.9399 2.0844 2.0844 2.2494 2.2494 2.3875 2.3875 2.4545 2.4545 2.5273 2.5273 2.5703 2.5703 2.6987 2.6987 2.7589 2.7589 2.8242 2.8242 2.8748 2.8748 2.9402 2.9402 3.0094 3.0094 3.0707 3.0707 3.1396 3.1396 3.1813 3.1813 3.2560 3.2560 3.3019 3.3019 3.3481 3.3481 3.5747 3.5747 3.6596 3.6596 3.7676 3.7676 3.8701 3.8701 3.9695 3.9695 4.1572 4.1572 4.9233 4.9233 5.1058 5.1058 5.1568 5.1568 5.2261 5.2261 5.4425 5.4425 5.4617 5.4617 6.9851 6.9851 7.1132 7.1132 7.1960 7.1960 7.3860 7.3860 7.4907 7.4907 7.5519 7.5519 8.1931 8.1931 8.3649 8.3649 8.4854 8.4854 8.5872 8.5872 8.6873 8.6873 8.8022 8.8022 8.8168 8.8168 8.8592 8.8592 8.8761 8.8761 8.9229 8.9229 8.9482 8.9482 8.9920 8.9920 9.0508 9.0508 9.1090 9.1090 9.1413 9.1413 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 0.9957 0.9957 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2466 0.3828 ( 43019 PWs) bands (ev): -84.6263 -84.6263 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8064 -42.8064 -42.7936 -42.7936 -42.7930 -42.7930 -42.7907 -42.7907 -42.7897 -42.7897 -42.7897 -42.7897 -23.3261 -23.3261 -22.8401 -22.8401 -22.7910 -22.7910 -21.8330 -21.8330 -21.8317 -21.8317 -21.8287 -21.8287 -21.8263 -21.8263 -21.7943 -21.7943 -21.7930 -21.7930 -21.4225 -21.4225 -21.3854 -21.3854 -21.3853 -21.3853 -21.3684 -21.3684 -21.3536 -21.3536 -21.3534 -21.3534 -21.2083 -21.2083 -21.1773 -21.1773 -21.1300 -21.1300 -21.1282 -21.1282 -21.1249 -21.1249 -21.1218 -21.1218 -9.5648 -9.5648 -9.3234 -9.3234 -9.2949 -9.2949 -9.2930 -9.2930 -9.2147 -9.2147 -9.2104 -9.2104 -8.9361 -8.9361 -8.9319 -8.9319 -8.7815 -8.7815 -8.7655 -8.7655 -8.7600 -8.7600 -8.7185 -8.7185 0.9386 0.9386 1.1504 1.1504 1.2332 1.2332 1.4034 1.4034 1.4324 1.4324 1.4778 1.4778 1.5674 1.5674 1.6672 1.6672 1.7645 1.7645 1.8568 1.8568 1.9934 1.9934 2.0362 2.0362 2.1154 2.1154 2.2359 2.2359 2.2979 2.2979 2.3516 2.3516 2.4133 2.4133 2.5792 2.5792 2.6651 2.6651 2.7152 2.7152 2.7371 2.7371 2.8582 2.8582 2.8965 2.8965 2.9239 2.9239 2.9623 2.9623 3.1018 3.1018 3.1518 3.1518 3.2634 3.2634 3.3143 3.3143 3.4198 3.4198 3.5494 3.5494 3.6917 3.6917 3.7934 3.7934 3.8625 3.8625 3.9705 3.9705 4.1837 4.1837 5.0301 5.0301 5.1172 5.1172 5.1527 5.1527 5.2445 5.2445 5.4526 5.4526 5.4598 5.4598 6.9544 6.9544 6.9639 6.9639 7.1452 7.1452 7.3936 7.3936 7.5697 7.5697 7.6008 7.6008 8.2940 8.2940 8.3673 8.3673 8.4420 8.4420 8.5130 8.5130 8.6971 8.6971 8.7332 8.7332 8.7492 8.7492 8.8888 8.8888 8.9680 8.9680 8.9947 8.9947 9.0128 9.0128 9.0277 9.0277 9.0935 9.0936 9.1221 9.1222 9.1471 9.1471 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2466-0.3828 ( 43019 PWs) bands (ev): -84.6263 -84.6263 -50.3013 -50.3013 -48.5763 -48.5763 -48.5539 -48.5539 -44.3575 -44.3575 -42.8064 -42.8064 -42.7936 -42.7936 -42.7930 -42.7930 -42.7907 -42.7907 -42.7897 -42.7897 -42.7897 -42.7897 -23.3261 -23.3261 -22.8401 -22.8401 -22.7910 -22.7910 -21.8330 -21.8330 -21.8317 -21.8317 -21.8287 -21.8287 -21.8263 -21.8263 -21.7943 -21.7943 -21.7930 -21.7930 -21.4225 -21.4225 -21.3854 -21.3854 -21.3853 -21.3853 -21.3684 -21.3684 -21.3536 -21.3536 -21.3534 -21.3534 -21.2083 -21.2083 -21.1773 -21.1773 -21.1300 -21.1300 -21.1282 -21.1282 -21.1249 -21.1249 -21.1218 -21.1218 -9.5648 -9.5648 -9.3234 -9.3234 -9.2949 -9.2949 -9.2930 -9.2930 -9.2147 -9.2147 -9.2104 -9.2104 -8.9361 -8.9361 -8.9320 -8.9320 -8.7815 -8.7815 -8.7655 -8.7655 -8.7600 -8.7600 -8.7185 -8.7185 0.9386 0.9386 1.1504 1.1504 1.2332 1.2332 1.4034 1.4034 1.4324 1.4324 1.4778 1.4778 1.5674 1.5674 1.6672 1.6672 1.7645 1.7645 1.8568 1.8568 1.9934 1.9934 2.0362 2.0362 2.1154 2.1154 2.2359 2.2359 2.2979 2.2979 2.3516 2.3516 2.4133 2.4133 2.5792 2.5792 2.6651 2.6651 2.7152 2.7152 2.7371 2.7371 2.8582 2.8582 2.8965 2.8965 2.9239 2.9239 2.9623 2.9623 3.1018 3.1018 3.1518 3.1518 3.2634 3.2634 3.3143 3.3143 3.4198 3.4198 3.5494 3.5494 3.6917 3.6917 3.7934 3.7934 3.8625 3.8625 3.9705 3.9705 4.1837 4.1837 5.0301 5.0301 5.1172 5.1172 5.1527 5.1527 5.2445 5.2445 5.4526 5.4526 5.4598 5.4598 6.9544 6.9544 6.9639 6.9639 7.1452 7.1452 7.3936 7.3936 7.5697 7.5697 7.6008 7.6008 8.2940 8.2940 8.3673 8.3673 8.4420 8.4420 8.5130 8.5130 8.6971 8.6971 8.7332 8.7332 8.7492 8.7492 8.8888 8.8888 8.9680 8.9680 8.9947 8.9947 9.0128 9.0128 9.0277 9.0277 9.0935 9.0935 9.1219 9.1219 9.1471 9.1471 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2701 ev ! total energy = -1326.38078445 Ry Harris-Foulkes estimate = -1326.38078445 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -899.50994928 Ry hartree contribution = 501.03276946 Ry xc contribution = -256.38989598 Ry ewald contribution = -671.51364410 Ry smearing contrib. (-TS) = -0.00006455 Ry convergence has been achieved in 26 iterations Writing output data file Sc7CoBr12.save init_run : 16.45s CPU 16.72s WALL ( 1 calls) electrons : 1142.61s CPU 1165.13s WALL ( 1 calls) Called by init_run: wfcinit : 15.55s CPU 15.68s WALL ( 1 calls) potinit : 0.19s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 982.68s CPU 1001.27s WALL ( 26 calls) sum_band : 153.28s CPU 155.47s WALL ( 26 calls) v_of_rho : 0.67s CPU 0.68s WALL ( 27 calls) v_h : 0.07s CPU 0.06s WALL ( 27 calls) v_xc : 0.60s CPU 0.62s WALL ( 27 calls) newd : 4.95s CPU 6.62s WALL ( 27 calls) mix_rho : 0.65s CPU 0.65s WALL ( 26 calls) Called by c_bands: init_us_2 : 2.09s CPU 2.07s WALL ( 742 calls) cegterg : 956.62s CPU 974.63s WALL ( 364 calls) Called by sum_band: sum_band:bec : 4.22s CPU 4.24s WALL ( 364 calls) addusdens : 3.12s CPU 4.55s WALL ( 26 calls) Called by *egterg: h_psi : 639.98s CPU 644.45s WALL ( 1951 calls) s_psi : 39.24s CPU 39.28s WALL ( 1951 calls) g_psi : 1.13s CPU 1.13s WALL ( 1573 calls) cdiaghg : 172.95s CPU 173.52s WALL ( 1937 calls) cegterg:over : 41.88s CPU 41.77s WALL ( 1573 calls) cegterg:upda : 38.62s CPU 38.58s WALL ( 1573 calls) cegterg:last : 14.41s CPU 14.39s WALL ( 364 calls) cdiaghg:chol : 6.81s CPU 6.89s WALL ( 1937 calls) cdiaghg:inve : 5.64s CPU 5.67s WALL ( 1937 calls) cdiaghg:para : 12.09s CPU 12.04s WALL ( 3874 calls) Called by h_psi: h_psi:vloc : 559.98s CPU 563.83s WALL ( 1951 calls) h_psi:vnl : 77.68s CPU 78.25s WALL ( 1951 calls) add_vuspsi : 36.51s CPU 37.11s WALL ( 1951 calls) General routines calbec : 58.16s CPU 58.10s WALL ( 2315 calls) fft : 1.70s CPU 1.69s WALL ( 821 calls) ffts : 0.35s CPU 0.38s WALL ( 212 calls) fftw : 654.94s CPU 659.95s WALL ( 889200 calls) interpolate : 0.85s CPU 0.85s WALL ( 212 calls) Parallel routines fft_scatter : 368.36s CPU 371.43s WALL ( 890233 calls) PWSCF : 19m48.15s CPU 20m15.84s WALL This run was terminated on: 2:10:54 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=