Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:24:15 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 73 30 8 3944 1030 162 Max 75 31 9 3949 1065 169 Sum 5263 2177 635 284153 75511 11939 bravais-lattice index = 14 lattice parameter (alat) = 12.4533 a.u. unit-cell volume = 1983.1465 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 12.453294 celldm(2)= 1.025797 celldm(3)= 1.071320 celldm(4)= -0.276979 celldm(5)= -0.205692 celldm(6)= -0.048675 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.049931 1.024581 0.000000 ) a(3) = ( -0.220362 -0.307825 1.002203 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.048733 0.234846 ) b(2) = ( 0.000000 0.976009 0.299779 ) b(3) = ( 0.000000 0.000000 0.997801 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Hg 12.00 200.59000 Hg( 1.00) K 9.00 39.09830 K( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2494504), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4989007), wk = 0.0156250 k( 4) = ( 0.0000000 0.2440022 0.0749448), wk = 0.0312500 k( 5) = ( 0.0000000 0.2440022 0.3243951), wk = 0.0312500 k( 6) = ( 0.0000000 0.2440022 -0.4239560), wk = 0.0312500 k( 7) = ( 0.0000000 0.2440022 -0.1745056), wk = 0.0312500 k( 8) = ( 0.0000000 -0.4880045 -0.1498895), wk = 0.0156250 k( 9) = ( 0.0000000 -0.4880045 0.0995609), wk = 0.0312500 k( 10) = ( 0.0000000 -0.4880045 -0.6487902), wk = 0.0156250 k( 11) = ( 0.2500000 0.0121833 0.0587114), wk = 0.0312500 k( 12) = ( 0.2500000 0.0121833 0.3081618), wk = 0.0312500 k( 13) = ( 0.2500000 0.0121833 -0.4401893), wk = 0.0312500 k( 14) = ( 0.2500000 0.0121833 -0.1907390), wk = 0.0312500 k( 15) = ( 0.2500000 0.2561855 0.1336562), wk = 0.0312500 k( 16) = ( 0.2500000 0.2561855 0.3831065), wk = 0.0312500 k( 17) = ( 0.2500000 0.2561855 -0.3652446), wk = 0.0312500 k( 18) = ( 0.2500000 0.2561855 -0.1157942), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4758212 -0.0911781), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4758212 0.1582723), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4758212 -0.5900788), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4758212 -0.3406285), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2318189 -0.0162333), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2318189 0.2332170), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2318189 -0.5151341), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2318189 -0.2656837), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0243666 -0.1174228), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0243666 0.1320276), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0243666 -0.6163235), wk = 0.0156250 k( 30) = ( -0.5000000 0.2196356 -0.0424781), wk = 0.0312500 k( 31) = ( -0.5000000 0.2196356 0.2069723), wk = 0.0312500 k( 32) = ( -0.5000000 0.2196356 -0.5413788), wk = 0.0312500 k( 33) = ( -0.5000000 0.2196356 -0.2919284), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5123711 -0.2673123), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5123711 -0.0178619), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5123711 -0.7662130), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 284153 G-vectors FFT dimensions: ( 81, 90, 90) Smooth grid: 75511 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 268, 100) NL pseudopotentials 0.56 Mb ( 134, 272) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.03 Mb ( 3945) G-vector shells 0.03 Mb ( 3905) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.64 Mb ( 268, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.83 Mb ( 272, 2, 100) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 83.92435, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 56.7 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.22E-05, avg # of iterations = 6.9 total cpu time spent up to now is 59.7 secs total energy = -633.88904171 Ry Harris-Foulkes estimate = -633.93679383 Ry estimated scf accuracy < 0.07985814 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 4.1 total cpu time spent up to now is 80.0 secs total energy = -633.90320447 Ry Harris-Foulkes estimate = -633.92988257 Ry estimated scf accuracy < 0.04596913 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-05, avg # of iterations = 2.8 total cpu time spent up to now is 96.3 secs total energy = -633.91546097 Ry Harris-Foulkes estimate = -633.91753975 Ry estimated scf accuracy < 0.00462377 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-06, avg # of iterations = 4.1 total cpu time spent up to now is 116.1 secs total energy = -633.91711236 Ry Harris-Foulkes estimate = -633.91721935 Ry estimated scf accuracy < 0.00038047 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-07, avg # of iterations = 4.3 total cpu time spent up to now is 135.8 secs total energy = -633.91730269 Ry Harris-Foulkes estimate = -633.91731379 Ry estimated scf accuracy < 0.00003364 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-08, avg # of iterations = 3.0 total cpu time spent up to now is 151.8 secs total energy = -633.91731054 Ry Harris-Foulkes estimate = -633.91731487 Ry estimated scf accuracy < 0.00000887 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.4 total cpu time spent up to now is 169.0 secs total energy = -633.91731342 Ry Harris-Foulkes estimate = -633.91731368 Ry estimated scf accuracy < 0.00000079 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-10, avg # of iterations = 4.1 total cpu time spent up to now is 192.1 secs total energy = -633.91731386 Ry Harris-Foulkes estimate = -633.91731388 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-11, avg # of iterations = 2.8 total cpu time spent up to now is 209.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9417 PWs) bands (ev): -25.5463 -25.5463 -25.5254 -25.5254 -25.4243 -25.4243 -25.4214 -25.4214 -9.2903 -9.2903 -9.2155 -9.2155 -9.1436 -9.1436 -9.0899 -9.0899 -9.0227 -9.0227 -8.9726 -8.9726 -8.9438 -8.9438 -8.9166 -8.9166 -8.8621 -8.8621 -8.8279 -8.8279 -8.8252 -8.8252 -8.8161 -8.8161 -2.1923 -2.1923 -2.1465 -2.1465 -2.1142 -2.1142 -2.1114 -2.1114 -2.0639 -2.0639 -2.0417 -2.0417 -2.0327 -2.0327 -1.9888 -1.9888 -0.6599 -0.6599 -0.4569 -0.4569 -0.4509 -0.4509 -0.4004 -0.4004 -0.3581 -0.3581 -0.2814 -0.2814 -0.2067 -0.2067 -0.1412 -0.1412 -0.0867 -0.0867 -0.0183 -0.0183 0.0767 0.0767 0.1058 0.1058 0.1898 0.1898 2.1515 2.1515 2.6140 2.6140 3.0689 3.0689 5.2776 5.2776 6.0378 6.0378 6.2851 6.2851 6.6054 6.6054 7.1707 7.1707 7.2375 7.2375 7.5695 7.5695 8.7042 8.7042 8.7107 8.7107 9.1484 9.1484 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 0.9204 0.9204 0.0000 0.0000 0.0000 0.0000 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 0.2495 ( 9439 PWs) bands (ev): -25.5462 -25.5462 -25.5254 -25.5254 -25.4246 -25.4246 -25.4212 -25.4212 -9.2895 -9.2895 -9.2143 -9.2143 -9.1378 -9.1378 -9.0996 -9.0996 -9.0223 -9.0223 -8.9699 -8.9699 -8.9428 -8.9428 -8.9169 -8.9169 -8.8602 -8.8602 -8.8326 -8.8326 -8.8274 -8.8274 -8.8178 -8.8178 -2.1896 -2.1896 -2.1446 -2.1446 -2.1167 -2.1167 -2.1090 -2.1090 -2.0628 -2.0628 -2.0420 -2.0420 -2.0330 -2.0330 -1.9865 -1.9865 -0.6126 -0.6126 -0.4529 -0.4529 -0.4464 -0.4464 -0.4013 -0.4013 -0.3551 -0.3551 -0.2828 -0.2828 -0.2087 -0.2087 -0.1366 -0.1366 -0.0389 -0.0389 -0.0082 -0.0082 0.0737 0.0737 0.1105 0.1105 0.2001 0.2001 1.8352 1.8352 2.5868 2.5868 3.1293 3.1293 5.6256 5.6256 6.0142 6.0142 6.4042 6.4042 6.6283 6.6283 6.9618 6.9618 7.4369 7.4369 7.7396 7.7396 8.3722 8.3722 8.6878 8.6878 8.9320 8.9320 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 0.9850 0.9850 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4989 ( 9434 PWs) bands (ev): -25.5461 -25.5461 -25.5254 -25.5254 -25.4249 -25.4249 -25.4210 -25.4210 -9.2887 -9.2887 -9.2131 -9.2131 -9.1239 -9.1239 -9.1172 -9.1172 -9.0219 -9.0219 -8.9675 -8.9675 -8.9415 -8.9415 -8.9172 -8.9172 -8.8576 -8.8576 -8.8389 -8.8389 -8.8292 -8.8292 -8.8192 -8.8192 -2.1869 -2.1869 -2.1428 -2.1428 -2.1179 -2.1179 -2.1080 -2.1080 -2.0618 -2.0618 -2.0412 -2.0412 -2.0343 -2.0343 -1.9844 -1.9844 -0.5754 -0.5754 -0.4476 -0.4476 -0.4394 -0.4394 -0.4024 -0.4024 -0.3518 -0.3518 -0.2846 -0.2846 -0.2079 -0.2079 -0.1318 -0.1318 -0.0324 -0.0324 0.0392 0.0392 0.0705 0.0705 0.1317 0.1317 0.2378 0.2378 1.5181 1.5181 2.5657 2.5657 3.1658 3.1658 5.9881 5.9881 6.1547 6.1547 6.4249 6.4249 6.7414 6.7414 6.8493 6.8493 7.3327 7.3327 7.8054 7.8054 7.9515 7.9515 8.7151 8.7151 8.8406 8.8406 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 0.9978 0.9978 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 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 0.2440 0.0749 ( 9400 PWs) bands (ev): -25.5458 -25.5458 -25.5256 -25.5256 -25.4241 -25.4241 -25.4218 -25.4218 -9.2884 -9.2884 -9.2141 -9.2141 -9.1382 -9.1382 -9.1029 -9.1029 -9.0260 -9.0260 -8.9616 -8.9616 -8.9413 -8.9413 -8.9230 -8.9230 -8.8574 -8.8574 -8.8328 -8.8328 -8.8250 -8.8250 -8.8184 -8.8184 -2.1913 -2.1913 -2.1431 -2.1431 -2.1177 -2.1177 -2.1110 -2.1110 -2.0618 -2.0618 -2.0486 -2.0486 -2.0226 -2.0226 -1.9982 -1.9982 -0.5818 -0.5818 -0.4675 -0.4675 -0.4496 -0.4496 -0.3956 -0.3956 -0.3596 -0.3596 -0.2706 -0.2706 -0.2339 -0.2339 -0.1127 -0.1127 -0.0539 -0.0539 0.0036 0.0036 0.0924 0.0924 0.1493 0.1493 0.1715 0.1715 1.8586 1.8586 2.1700 2.1700 3.4897 3.4897 5.6103 5.6103 5.8926 5.8926 6.4883 6.4883 6.7772 6.7772 6.9921 6.9921 7.3675 7.3675 7.7617 7.7617 8.3806 8.3806 8.7102 8.7102 9.0701 9.0702 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 0.0000 0.0000 0.0000 0.0000 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 0.2440 0.3244 ( 9435 PWs) bands (ev): -25.5458 -25.5458 -25.5256 -25.5256 -25.4245 -25.4245 -25.4215 -25.4215 -9.2882 -9.2882 -9.2113 -9.2113 -9.1294 -9.1294 -9.1163 -9.1163 -9.0258 -9.0258 -8.9580 -8.9580 -8.9413 -8.9413 -8.9221 -8.9221 -8.8592 -8.8592 -8.8385 -8.8385 -8.8277 -8.8277 -8.8161 -8.8161 -2.1886 -2.1886 -2.1411 -2.1411 -2.1185 -2.1185 -2.1104 -2.1104 -2.0610 -2.0610 -2.0486 -2.0486 -2.0231 -2.0231 -1.9960 -1.9960 -0.5530 -0.5530 -0.4657 -0.4657 -0.4408 -0.4408 -0.3942 -0.3942 -0.3591 -0.3591 -0.2677 -0.2677 -0.2321 -0.2321 -0.1094 -0.1094 -0.0377 -0.0377 0.0063 0.0063 0.1086 0.1086 0.1597 0.1597 0.2432 0.2432 1.7593 1.7593 1.8686 1.8686 3.5837 3.5837 5.8941 5.8941 6.1526 6.1526 6.5534 6.5534 6.7180 6.7180 7.0058 7.0058 7.4381 7.4381 7.8717 7.8717 8.1466 8.1466 8.2388 8.2388 8.7219 8.7219 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 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 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 0.2440-0.4240 ( 9453 PWs) bands (ev): -25.5458 -25.5458 -25.5256 -25.5256 -25.4245 -25.4245 -25.4215 -25.4215 -9.2893 -9.2893 -9.2117 -9.2117 -9.1371 -9.1371 -9.1128 -9.1128 -9.0257 -9.0257 -8.9568 -8.9568 -8.9422 -8.9422 -8.9213 -8.9213 -8.8588 -8.8588 -8.8419 -8.8419 -8.8239 -8.8239 -8.8162 -8.8162 -2.1882 -2.1882 -2.1445 -2.1445 -2.1183 -2.1183 -2.1111 -2.1111 -2.0581 -2.0581 -2.0472 -2.0472 -2.0235 -2.0235 -1.9953 -1.9953 -0.5452 -0.5452 -0.4696 -0.4696 -0.4391 -0.4391 -0.3969 -0.3969 -0.3581 -0.3581 -0.2701 -0.2701 -0.2346 -0.2346 -0.1040 -0.1040 -0.0314 -0.0314 0.0003 0.0003 0.1138 0.1138 0.1690 0.1690 0.3037 0.3037 1.6877 1.6877 1.9119 1.9119 3.7915 3.7915 5.3421 5.3421 5.9686 5.9686 6.4003 6.4003 6.6827 6.6827 7.0092 7.0092 7.4093 7.4093 7.6561 7.6561 8.2030 8.2030 8.7582 8.7582 9.1709 9.1709 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 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 0.2440-0.1745 ( 9435 PWs) bands (ev): -25.5459 -25.5459 -25.5256 -25.5256 -25.4241 -25.4241 -25.4218 -25.4218 -9.2895 -9.2895 -9.2146 -9.2146 -9.1427 -9.1427 -9.1026 -9.1026 -9.0257 -9.0257 -8.9605 -8.9605 -8.9422 -8.9422 -8.9223 -8.9223 -8.8564 -8.8564 -8.8371 -8.8371 -8.8222 -8.8222 -8.8171 -8.8171 -2.1909 -2.1909 -2.1463 -2.1463 -2.1182 -2.1182 -2.1112 -2.1112 -2.0588 -2.0588 -2.0475 -2.0475 -2.0229 -2.0229 -1.9974 -1.9974 -0.5715 -0.5715 -0.4710 -0.4710 -0.4477 -0.4477 -0.3984 -0.3984 -0.3582 -0.3582 -0.2721 -0.2721 -0.2378 -0.2378 -0.1070 -0.1070 -0.0418 -0.0418 -0.0019 -0.0019 0.1068 0.1068 0.1662 0.1662 0.1867 0.1867 1.9654 1.9654 2.0400 2.0400 3.7315 3.7315 5.1198 5.1198 5.7083 5.7083 6.3215 6.3215 6.6118 6.6118 7.1397 7.1397 7.3778 7.3778 7.7540 7.7540 8.5461 8.5461 8.8647 8.8647 9.2701 9.2702 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4880-0.1499 ( 9420 PWs) bands (ev): -25.5454 -25.5454 -25.5259 -25.5259 -25.4239 -25.4239 -25.4222 -25.4222 -9.2876 -9.2876 -9.2097 -9.2097 -9.1284 -9.1284 -9.1220 -9.1220 -9.0274 -9.0274 -8.9509 -8.9509 -8.9435 -8.9435 -8.9244 -8.9244 -8.8580 -8.8580 -8.8392 -8.8392 -8.8223 -8.8223 -8.8186 -8.8186 -2.1901 -2.1901 -2.1394 -2.1394 -2.1205 -2.1205 -2.1122 -2.1122 -2.0611 -2.0611 -2.0464 -2.0464 -2.0239 -2.0239 -2.0036 -2.0036 -0.5131 -0.5131 -0.4849 -0.4849 -0.4443 -0.4443 -0.3947 -0.3947 -0.3492 -0.3492 -0.3095 -0.3095 -0.2014 -0.2014 -0.1153 -0.1153 -0.0410 -0.0410 0.0352 0.0352 0.0965 0.0965 0.1264 0.1264 0.4037 0.4037 1.2302 1.2302 2.1738 2.1738 3.7184 3.7184 5.6255 5.6255 6.3845 6.3845 6.4125 6.4125 6.7431 6.7431 6.8107 6.8107 7.4505 7.4505 8.2586 8.2586 8.2588 8.2588 8.5176 8.5176 8.7116 8.7116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4880 0.0996 ( 9426 PWs) bands (ev): -25.5454 -25.5454 -25.5259 -25.5259 -25.4237 -25.4237 -25.4223 -25.4223 -9.2882 -9.2882 -9.2114 -9.2114 -9.1359 -9.1359 -9.1181 -9.1181 -9.0271 -9.0271 -8.9500 -8.9500 -8.9424 -8.9424 -8.9256 -8.9256 -8.8556 -8.8556 -8.8429 -8.8429 -8.8227 -8.8227 -8.8157 -8.8157 -2.1898 -2.1898 -2.1425 -2.1425 -2.1202 -2.1202 -2.1132 -2.1132 -2.0579 -2.0579 -2.0457 -2.0457 -2.0219 -2.0219 -2.0047 -2.0047 -0.5100 -0.5100 -0.4862 -0.4862 -0.4450 -0.4450 -0.3992 -0.3992 -0.3468 -0.3468 -0.3076 -0.3076 -0.2094 -0.2094 -0.1022 -0.1022 -0.0427 -0.0427 0.0281 0.0281 0.1090 0.1090 0.1355 0.1355 0.4515 0.4515 1.3344 1.3344 2.0032 2.0032 3.9642 3.9642 5.2889 5.2889 5.9680 5.9680 6.1731 6.1731 6.8837 6.8837 7.0338 7.0338 7.4674 7.4674 7.8982 7.8982 8.2753 8.2753 8.7300 8.7300 9.0322 9.0323 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 0.9995 0.9995 0.0006 0.0006 0.0000 0.0000 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 = 0.0000-0.4880-0.6488 ( 9448 PWs) bands (ev): -25.5454 -25.5454 -25.5259 -25.5259 -25.4235 -25.4235 -25.4226 -25.4226 -9.2887 -9.2887 -9.2133 -9.2133 -9.1399 -9.1399 -9.1176 -9.1176 -9.0268 -9.0268 -8.9483 -8.9483 -8.9428 -8.9428 -8.9260 -8.9260 -8.8512 -8.8512 -8.8490 -8.8490 -8.8216 -8.8216 -8.8140 -8.8140 -2.1894 -2.1894 -2.1457 -2.1457 -2.1174 -2.1174 -2.1164 -2.1164 -2.0545 -2.0545 -2.0453 -2.0453 -2.0199 -2.0199 -2.0062 -2.0062 -0.5070 -0.5070 -0.4877 -0.4877 -0.4456 -0.4456 -0.4040 -0.4040 -0.3425 -0.3425 -0.3073 -0.3073 -0.2152 -0.2152 -0.0890 -0.0890 -0.0455 -0.0455 0.0219 0.0219 0.1175 0.1175 0.1460 0.1460 0.5195 0.5195 1.3781 1.3781 1.9256 1.9256 4.1713 4.1713 4.8585 4.8585 5.8543 5.8543 6.4185 6.4185 6.6791 6.6791 7.0171 7.0171 7.2473 7.2473 7.6404 7.6404 8.1271 8.1271 8.9244 8.9244 9.3979 9.3979 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0122 0.0587 ( 9448 PWs) bands (ev): -25.5449 -25.5449 -25.5267 -25.5267 -25.4244 -25.4244 -25.4214 -25.4214 -9.2869 -9.2869 -9.2208 -9.2208 -9.1396 -9.1396 -9.0960 -9.0960 -9.0196 -9.0196 -8.9783 -8.9783 -8.9410 -8.9410 -8.9127 -8.9127 -8.8610 -8.8610 -8.8287 -8.8287 -8.8257 -8.8257 -8.8193 -8.8193 -2.1910 -2.1910 -2.1465 -2.1465 -2.1155 -2.1155 -2.1117 -2.1117 -2.0652 -2.0652 -2.0444 -2.0444 -2.0335 -2.0335 -1.9880 -1.9880 -0.6155 -0.6155 -0.4534 -0.4534 -0.4490 -0.4490 -0.4029 -0.4029 -0.3535 -0.3535 -0.2835 -0.2835 -0.2089 -0.2089 -0.1469 -0.1469 -0.0298 -0.0298 -0.0151 -0.0151 0.0745 0.0745 0.1129 0.1129 0.2040 0.2040 1.9537 1.9537 2.5721 2.5721 3.1111 3.1111 5.4733 5.4733 5.8026 5.8026 6.3736 6.3736 6.7521 6.7521 6.8981 6.8981 7.2133 7.2133 7.7116 7.7116 8.5966 8.5966 8.7125 8.7125 9.1911 9.1911 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0122 0.3082 ( 9436 PWs) bands (ev): -25.5448 -25.5448 -25.5267 -25.5267 -25.4247 -25.4247 -25.4212 -25.4212 -9.2860 -9.2860 -9.2200 -9.2200 -9.1327 -9.1327 -9.1067 -9.1067 -9.0189 -9.0189 -8.9775 -8.9775 -8.9389 -8.9389 -8.9125 -8.9125 -8.8597 -8.8597 -8.8338 -8.8338 -8.8269 -8.8269 -8.8205 -8.8205 -2.1883 -2.1883 -2.1446 -2.1446 -2.1179 -2.1179 -2.1097 -2.1097 -2.0642 -2.0642 -2.0441 -2.0441 -2.0341 -2.0341 -1.9858 -1.9858 -0.5795 -0.5795 -0.4500 -0.4500 -0.4418 -0.4418 -0.4038 -0.4038 -0.3502 -0.3502 -0.2847 -0.2847 -0.2112 -0.2112 -0.1420 -0.1420 -0.0280 -0.0280 0.0367 0.0367 0.0717 0.0717 0.1274 0.1274 0.2306 0.2306 1.6982 1.6982 2.5111 2.5111 3.1317 3.1317 5.4313 5.4313 6.2105 6.2105 6.4314 6.4314 6.8504 6.8504 7.0032 7.0032 7.3358 7.3358 7.7190 7.7190 8.1975 8.1975 8.6022 8.6022 8.9458 8.9458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0122-0.4402 ( 9456 PWs) bands (ev): -25.5447 -25.5447 -25.5267 -25.5267 -25.4249 -25.4249 -25.4211 -25.4211 -9.2854 -9.2854 -9.2190 -9.2190 -9.1255 -9.1255 -9.1171 -9.1171 -9.0196 -9.0196 -8.9755 -8.9755 -8.9382 -8.9382 -8.9123 -8.9123 -8.8586 -8.8586 -8.8397 -8.8397 -8.8301 -8.8301 -8.8173 -8.8173 -2.1884 -2.1884 -2.1436 -2.1436 -2.1160 -2.1160 -2.1077 -2.1077 -2.0622 -2.0622 -2.0444 -2.0444 -2.0344 -2.0344 -1.9848 -1.9848 -0.5736 -0.5736 -0.4484 -0.4484 -0.4388 -0.4388 -0.3993 -0.3993 -0.3506 -0.3506 -0.2840 -0.2840 -0.2106 -0.2106 -0.1377 -0.1377 -0.0329 -0.0329 0.0591 0.0591 0.0703 0.0703 0.1329 0.1329 0.2615 0.2615 1.6895 1.6895 2.4900 2.4900 3.0886 3.0886 5.3984 5.3984 5.7137 5.7137 6.4754 6.4754 6.9764 6.9764 7.1716 7.1716 7.4312 7.4312 7.7530 7.7530 8.2290 8.2290 8.7161 8.7161 9.0757 9.0757 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0122-0.1907 ( 9447 PWs) bands (ev): -25.5448 -25.5448 -25.5267 -25.5267 -25.4246 -25.4246 -25.4213 -25.4213 -9.2863 -9.2863 -9.2198 -9.2198 -9.1375 -9.1375 -9.1015 -9.1015 -9.0204 -9.0204 -8.9760 -8.9760 -8.9406 -8.9406 -8.9124 -8.9124 -8.8607 -8.8607 -8.8341 -8.8341 -8.8284 -8.8284 -8.8163 -8.8163 -2.1910 -2.1910 -2.1454 -2.1454 -2.1137 -2.1137 -2.1099 -2.1099 -2.0633 -2.0633 -2.0449 -2.0449 -2.0336 -2.0336 -1.9869 -1.9869 -0.6055 -0.6055 -0.4517 -0.4517 -0.4454 -0.4454 -0.3985 -0.3985 -0.3543 -0.3543 -0.2826 -0.2826 -0.2112 -0.2112 -0.1419 -0.1419 -0.0287 -0.0287 0.0167 0.0167 0.0731 0.0731 0.1121 0.1121 0.2069 0.2069 2.0284 2.0284 2.5066 2.5066 3.0266 3.0266 5.2017 5.2017 5.9329 5.9329 6.2620 6.2620 6.7424 6.7424 7.0099 7.0099 7.1881 7.1881 7.7082 7.7082 8.7516 8.7516 9.0915 9.0915 9.1976 9.1976 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2562 0.1337 ( 9421 PWs) bands (ev): -25.5445 -25.5445 -25.5269 -25.5269 -25.4242 -25.4242 -25.4218 -25.4218 -9.2853 -9.2853 -9.2196 -9.2196 -9.1351 -9.1351 -9.1100 -9.1100 -9.0172 -9.0172 -8.9697 -8.9697 -8.9379 -8.9379 -8.9210 -8.9210 -8.8575 -8.8575 -8.8340 -8.8340 -8.8257 -8.8257 -8.8191 -8.8191 -2.1905 -2.1905 -2.1427 -2.1427 -2.1177 -2.1177 -2.1127 -2.1127 -2.0642 -2.0642 -2.0505 -2.0505 -2.0226 -2.0226 -1.9980 -1.9980 -0.5603 -0.5603 -0.4681 -0.4681 -0.4454 -0.4454 -0.3984 -0.3984 -0.3557 -0.3557 -0.2701 -0.2701 -0.2322 -0.2322 -0.1199 -0.1199 -0.0347 -0.0347 0.0062 0.0062 0.1117 0.1117 0.1572 0.1572 0.2310 0.2310 1.8654 1.8654 1.9861 1.9861 3.4865 3.4865 5.4086 5.4086 6.0741 6.0741 6.4569 6.4569 6.6554 6.6554 7.0239 7.0239 7.4633 7.4633 7.7691 7.7691 8.5116 8.5116 8.6445 8.6445 8.8653 8.8653 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 0.4466 0.4466 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2562 0.3831 ( 9451 PWs) bands (ev): -25.5444 -25.5444 -25.5269 -25.5269 -25.4245 -25.4245 -25.4216 -25.4216 -9.2852 -9.2852 -9.2175 -9.2175 -9.1288 -9.1288 -9.1199 -9.1199 -9.0180 -9.0180 -8.9674 -8.9674 -8.9374 -8.9374 -8.9188 -8.9188 -8.8601 -8.8601 -8.8391 -8.8391 -8.8258 -8.8258 -8.8187 -8.8187 -2.1872 -2.1872 -2.1431 -2.1431 -2.1182 -2.1182 -2.1113 -2.1113 -2.0619 -2.0619 -2.0499 -2.0499 -2.0225 -2.0225 -1.9967 -1.9967 -0.5424 -0.5424 -0.4676 -0.4676 -0.4388 -0.4388 -0.3978 -0.3978 -0.3567 -0.3567 -0.2674 -0.2674 -0.2313 -0.2313 -0.1169 -0.1169 -0.0325 -0.0325 0.0042 0.0042 0.1144 0.1144 0.1605 0.1605 0.3295 0.3295 1.7656 1.7656 1.8672 1.8672 3.3841 3.3841 5.6888 5.6888 6.0306 6.0306 6.6520 6.6520 6.7234 6.7234 7.0946 7.0946 7.5109 7.5109 8.0083 8.0083 8.2286 8.2286 8.5772 8.5772 8.7173 8.7173 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 0.9516 0.9516 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2562-0.3652 ( 9459 PWs) bands (ev): -25.5445 -25.5445 -25.5269 -25.5269 -25.4244 -25.4244 -25.4216 -25.4216 -9.2867 -9.2867 -9.2180 -9.2180 -9.1384 -9.1384 -9.1148 -9.1148 -9.0181 -9.0181 -8.9648 -8.9648 -8.9404 -8.9404 -8.9182 -8.9182 -8.8595 -8.8595 -8.8416 -8.8416 -8.8236 -8.8236 -8.8159 -8.8159 -2.1898 -2.1898 -2.1454 -2.1454 -2.1169 -2.1169 -2.1104 -2.1104 -2.0588 -2.0588 -2.0488 -2.0488 -2.0237 -2.0237 -1.9964 -1.9964 -0.5468 -0.5468 -0.4689 -0.4689 -0.4417 -0.4417 -0.3962 -0.3962 -0.3587 -0.3587 -0.2690 -0.2690 -0.2347 -0.2347 -0.1110 -0.1110 -0.0299 -0.0299 0.0004 0.0004 0.1173 0.1173 0.1628 0.1628 0.3389 0.3389 1.8695 1.8695 1.9815 1.9815 3.5275 3.5275 4.9927 4.9927 5.4984 5.4984 6.3608 6.3608 6.6448 6.6448 7.3455 7.3455 7.5574 7.5574 7.9529 7.9529 8.7711 8.7711 9.0243 9.0244 9.1236 9.1237 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2562-0.1158 ( 9438 PWs) bands (ev): -25.5445 -25.5445 -25.5269 -25.5269 -25.4241 -25.4241 -25.4219 -25.4219 -9.2869 -9.2869 -9.2203 -9.2203 -9.1412 -9.1412 -9.1085 -9.1085 -9.0171 -9.0171 -8.9671 -8.9671 -8.9411 -8.9411 -8.9202 -8.9202 -8.8568 -8.8568 -8.8375 -8.8375 -8.8231 -8.8231 -8.8158 -8.8158 -2.1929 -2.1929 -2.1450 -2.1450 -2.1171 -2.1171 -2.1112 -2.1112 -2.0611 -2.0611 -2.0496 -2.0496 -2.0234 -2.0234 -1.9977 -1.9977 -0.5655 -0.5655 -0.4695 -0.4695 -0.4472 -0.4472 -0.3968 -0.3968 -0.3571 -0.3571 -0.2709 -0.2709 -0.2375 -0.2375 -0.1138 -0.1138 -0.0297 -0.0297 0.0021 0.0021 0.1153 0.1153 0.1637 0.1637 0.2330 0.2330 1.9814 1.9814 2.1204 2.1204 3.6186 3.6186 4.7633 4.7633 5.4910 5.4910 6.3724 6.3724 6.5998 6.5998 7.0015 7.0015 7.4791 7.4791 7.9345 7.9345 8.6850 8.6850 8.9980 8.9980 9.6375 9.6375 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4758-0.0912 ( 9444 PWs) bands (ev): -25.5441 -25.5441 -25.5272 -25.5272 -25.4239 -25.4239 -25.4222 -25.4222 -9.2845 -9.2845 -9.2163 -9.2163 -9.1300 -9.1300 -9.1243 -9.1243 -9.0179 -9.0179 -8.9591 -8.9591 -8.9389 -8.9389 -8.9234 -8.9234 -8.8568 -8.8568 -8.8405 -8.8405 -8.8241 -8.8241 -8.8189 -8.8189 -2.1888 -2.1888 -2.1412 -2.1412 -2.1193 -2.1193 -2.1138 -2.1138 -2.0619 -2.0619 -2.0462 -2.0462 -2.0244 -2.0244 -2.0055 -2.0055 -0.5107 -0.5107 -0.4853 -0.4853 -0.4440 -0.4440 -0.3996 -0.3996 -0.3422 -0.3422 -0.3094 -0.3094 -0.2030 -0.2030 -0.1209 -0.1209 -0.0412 -0.0412 0.0337 0.0337 0.1073 0.1073 0.1316 0.1316 0.4745 0.4745 1.3123 1.3123 2.0883 2.0883 3.6222 3.6222 5.4269 5.4269 5.8938 5.8938 6.3923 6.3923 6.7124 6.7124 7.3012 7.3012 7.6900 7.6900 8.1060 8.1060 8.2731 8.2731 8.6461 8.6461 8.7287 8.7287 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4758 0.1583 ( 9449 PWs) bands (ev): -25.5441 -25.5441 -25.5272 -25.5272 -25.4237 -25.4237 -25.4224 -25.4224 -9.2851 -9.2851 -9.2180 -9.2180 -9.1381 -9.1381 -9.1209 -9.1209 -9.0176 -9.0176 -8.9558 -8.9558 -8.9412 -8.9412 -8.9231 -8.9231 -8.8542 -8.8542 -8.8446 -8.8446 -8.8231 -8.8231 -8.8166 -8.8166 -2.1885 -2.1885 -2.1444 -2.1444 -2.1179 -2.1179 -2.1157 -2.1157 -2.0585 -2.0585 -2.0455 -2.0455 -2.0226 -2.0226 -2.0068 -2.0068 -0.5077 -0.5077 -0.4869 -0.4869 -0.4440 -0.4440 -0.4042 -0.4042 -0.3395 -0.3395 -0.3082 -0.3082 -0.2113 -0.2113 -0.1078 -0.1078 -0.0439 -0.0439 0.0267 0.0267 0.1172 0.1172 0.1409 0.1409 0.5335 0.5335 1.3943 1.3943 1.9671 1.9671 3.7825 3.7825 5.1816 5.1816 5.6165 5.6165 6.1868 6.1868 6.7960 6.7960 7.3833 7.3833 7.6089 7.6089 8.0431 8.0431 8.5790 8.5790 8.6800 8.6800 8.8784 8.8784 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 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 k = 0.2500-0.4758-0.5901 ( 9444 PWs) bands (ev): -25.5441 -25.5441 -25.5271 -25.5271 -25.4236 -25.4236 -25.4226 -25.4226 -9.2861 -9.2861 -9.2196 -9.2196 -9.1412 -9.1412 -9.1229 -9.1229 -9.0163 -9.0163 -8.9540 -8.9540 -8.9412 -8.9412 -8.9263 -8.9263 -8.8515 -8.8515 -8.8453 -8.8453 -8.8212 -8.8212 -8.8163 -8.8163 -2.1912 -2.1912 -2.1445 -2.1445 -2.1189 -2.1189 -2.1137 -2.1137 -2.0574 -2.0574 -2.0456 -2.0456 -2.0217 -2.0217 -2.0066 -2.0066 -0.5082 -0.5082 -0.4873 -0.4873 -0.4454 -0.4454 -0.4014 -0.4014 -0.3441 -0.3441 -0.3059 -0.3059 -0.2146 -0.2146 -0.0958 -0.0958 -0.0473 -0.0473 0.0244 0.0244 0.1226 0.1226 0.1401 0.1401 0.5783 0.5783 1.4662 1.4662 1.9878 1.9878 3.9913 3.9913 4.9667 4.9667 5.1702 5.1702 5.6234 5.6234 6.7089 6.7089 7.5126 7.5126 7.7711 7.7711 8.1703 8.1703 8.6635 8.6635 8.9350 8.9350 9.3964 9.3965 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 0.0000 0.0000 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 = 0.2500-0.4758-0.3406 ( 9441 PWs) bands (ev): -25.5441 -25.5441 -25.5271 -25.5271 -25.4238 -25.4238 -25.4224 -25.4224 -9.2855 -9.2855 -9.2178 -9.2178 -9.1356 -9.1356 -9.1239 -9.1239 -9.0168 -9.0168 -8.9573 -8.9573 -8.9388 -8.9388 -8.9266 -8.9266 -8.8548 -8.8548 -8.8402 -8.8402 -8.8218 -8.8218 -8.8192 -8.8192 -2.1916 -2.1916 -2.1412 -2.1412 -2.1199 -2.1199 -2.1123 -2.1123 -2.0608 -2.0608 -2.0460 -2.0460 -2.0237 -2.0237 -2.0052 -2.0052 -0.5110 -0.5110 -0.4858 -0.4858 -0.4448 -0.4448 -0.3966 -0.3966 -0.3477 -0.3477 -0.3061 -0.3061 -0.2090 -0.2090 -0.1080 -0.1080 -0.0437 -0.0437 0.0308 0.0308 0.1125 0.1125 0.1328 0.1328 0.5108 0.5108 1.3886 1.3886 2.1155 2.1155 3.7548 3.7548 5.0535 5.0535 5.6483 5.6483 5.8085 5.8085 6.7334 6.7334 7.0692 7.0692 7.7779 7.7779 8.3546 8.3546 8.8814 8.8814 9.0010 9.0010 9.2914 9.2914 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 0.0000 0.0000 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 = 0.2500-0.2318-0.0162 ( 9449 PWs) bands (ev): -25.5445 -25.5445 -25.5270 -25.5270 -25.4241 -25.4241 -25.4219 -25.4219 -9.2848 -9.2848 -9.2199 -9.2199 -9.1386 -9.1386 -9.1058 -9.1058 -9.0216 -9.0216 -8.9657 -8.9657 -8.9428 -8.9428 -8.9158 -8.9158 -8.8572 -8.8572 -8.8332 -8.8332 -8.8247 -8.8247 -8.8221 -8.8221 -2.1896 -2.1896 -2.1450 -2.1450 -2.1174 -2.1174 -2.1118 -2.1118 -2.0620 -2.0620 -2.0491 -2.0491 -2.0247 -2.0247 -1.9987 -1.9987 -0.5638 -0.5638 -0.4678 -0.4678 -0.4444 -0.4444 -0.3980 -0.3980 -0.3573 -0.3573 -0.2707 -0.2707 -0.2371 -0.2371 -0.1168 -0.1168 -0.0469 -0.0469 0.0065 0.0065 0.1122 0.1122 0.1580 0.1580 0.2044 0.2044 1.9197 1.9197 2.0800 2.0800 3.3864 3.3864 5.7389 5.7389 5.8923 5.8923 6.1502 6.1502 6.5880 6.5880 6.7430 6.7430 7.4536 7.4536 8.2650 8.2650 8.5267 8.5267 8.7927 8.7927 9.1794 9.1794 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 0.0030 0.0030 0.0000 0.0000 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 = 0.2500-0.2318 0.2332 ( 9451 PWs) bands (ev): -25.5445 -25.5445 -25.5270 -25.5270 -25.4242 -25.4242 -25.4218 -25.4218 -9.2860 -9.2860 -9.2203 -9.2203 -9.1410 -9.1410 -9.1091 -9.1091 -9.0202 -9.0202 -8.9643 -8.9643 -8.9425 -8.9425 -8.9170 -8.9170 -8.8554 -8.8554 -8.8381 -8.8381 -8.8237 -8.8237 -8.8182 -8.8182 -2.1897 -2.1897 -2.1462 -2.1462 -2.1184 -2.1184 -2.1121 -2.1121 -2.0604 -2.0604 -2.0485 -2.0485 -2.0255 -2.0255 -1.9970 -1.9970 -0.5512 -0.5512 -0.4705 -0.4705 -0.4400 -0.4400 -0.4005 -0.4005 -0.3548 -0.3548 -0.2713 -0.2713 -0.2410 -0.2410 -0.1118 -0.1118 -0.0344 -0.0344 0.0032 0.0032 0.1203 0.1203 0.1713 0.1713 0.2657 0.2657 1.8225 1.8225 2.0278 2.0278 3.7036 3.7036 5.1624 5.1624 5.4666 5.4666 6.3681 6.3681 6.6702 6.6702 7.0825 7.0825 7.4567 7.4567 7.9196 7.9196 8.3619 8.3619 8.7692 8.7692 9.4252 9.4253 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2318-0.5151 ( 9442 PWs) bands (ev): -25.5444 -25.5444 -25.5269 -25.5269 -25.4245 -25.4245 -25.4216 -25.4216 -9.2861 -9.2861 -9.2183 -9.2183 -9.1345 -9.1345 -9.1194 -9.1194 -9.0204 -9.0204 -8.9616 -8.9616 -8.9419 -8.9419 -8.9179 -8.9179 -8.8568 -8.8568 -8.8405 -8.8405 -8.8258 -8.8258 -8.8168 -8.8168 -2.1899 -2.1899 -2.1433 -2.1433 -2.1177 -2.1177 -2.1103 -2.1103 -2.0597 -2.0597 -2.0484 -2.0484 -2.0266 -2.0266 -1.9953 -1.9953 -0.5439 -0.5439 -0.4667 -0.4667 -0.4358 -0.4358 -0.3937 -0.3937 -0.3575 -0.3575 -0.2694 -0.2694 -0.2378 -0.2378 -0.1098 -0.1098 -0.0270 -0.0270 0.0023 0.0023 0.1167 0.1167 0.1652 0.1652 0.3701 0.3701 1.7671 1.7671 1.9267 1.9267 3.6355 3.6355 5.0972 5.0972 5.6287 5.6287 6.1395 6.1395 6.6003 6.6003 7.2213 7.2213 7.6034 7.6034 8.0805 8.0805 8.5827 8.5827 8.7009 8.7009 9.0902 9.0902 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 0.0065 0.0065 0.0000 0.0000 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 = 0.2500-0.2318-0.2657 ( 9440 PWs) bands (ev): -25.5444 -25.5444 -25.5270 -25.5270 -25.4244 -25.4244 -25.4216 -25.4216 -9.2849 -9.2849 -9.2180 -9.2180 -9.1317 -9.1317 -9.1165 -9.1165 -9.0216 -9.0216 -8.9634 -8.9634 -8.9418 -8.9418 -8.9166 -8.9166 -8.8577 -8.8577 -8.8378 -8.8378 -8.8278 -8.8278 -8.8186 -8.8186 -2.1899 -2.1899 -2.1422 -2.1422 -2.1166 -2.1166 -2.1100 -2.1100 -2.0613 -2.0613 -2.0492 -2.0492 -2.0257 -2.0257 -1.9968 -1.9968 -0.5535 -0.5535 -0.4644 -0.4644 -0.4394 -0.4394 -0.3919 -0.3919 -0.3599 -0.3599 -0.2667 -0.2667 -0.2366 -0.2366 -0.1142 -0.1142 -0.0356 -0.0356 0.0063 0.0063 0.1117 0.1117 0.1565 0.1565 0.2729 0.2729 1.8472 1.8472 2.0488 2.0488 3.2975 3.2975 5.5107 5.5107 5.7259 5.7259 6.4744 6.4744 6.6611 6.6611 7.0262 7.0262 7.5602 7.5602 8.0538 8.0538 8.4356 8.4356 8.6256 8.6256 9.1329 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0244-0.1174 ( 9460 PWs) bands (ev): -25.5432 -25.5432 -25.5284 -25.5284 -25.4244 -25.4244 -25.4214 -25.4214 -9.2828 -9.2828 -9.2265 -9.2265 -9.1345 -9.1345 -9.1035 -9.1035 -9.0144 -9.0144 -8.9880 -8.9880 -8.9269 -8.9269 -8.9187 -8.9187 -8.8607 -8.8607 -8.8293 -8.8293 -8.8263 -8.8263 -8.8211 -8.8211 -2.1897 -2.1897 -2.1465 -2.1465 -2.1175 -2.1175 -2.1118 -2.1118 -2.0666 -2.0666 -2.0461 -2.0461 -2.0352 -2.0352 -1.9869 -1.9869 -0.5815 -0.5815 -0.4493 -0.4493 -0.4456 -0.4456 -0.4057 -0.4057 -0.3487 -0.3487 -0.2859 -0.2859 -0.2097 -0.2097 -0.1545 -0.1545 -0.0165 -0.0165 0.0342 0.0342 0.0728 0.0728 0.1325 0.1325 0.2406 0.2406 1.7192 1.7192 2.5591 2.5591 3.1297 3.1297 5.6601 5.6601 5.7296 5.7296 6.4602 6.4602 6.7163 6.7163 6.8764 6.8764 7.4200 7.4200 7.4404 7.4404 8.1099 8.1099 8.6412 8.6412 8.9310 8.9310 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0244 0.1320 ( 9462 PWs) bands (ev): -25.5432 -25.5432 -25.5284 -25.5284 -25.4246 -25.4246 -25.4213 -25.4213 -9.2821 -9.2821 -9.2259 -9.2259 -9.1321 -9.1321 -9.1093 -9.1093 -9.0152 -9.0152 -8.9865 -8.9865 -8.9257 -8.9257 -8.9189 -8.9189 -8.8599 -8.8599 -8.8343 -8.8343 -8.8281 -8.8281 -8.8188 -8.8188 -2.1897 -2.1897 -2.1454 -2.1454 -2.1149 -2.1149 -2.1105 -2.1105 -2.0645 -2.0645 -2.0466 -2.0466 -2.0351 -2.0351 -1.9861 -1.9861 -0.5761 -0.5761 -0.4498 -0.4498 -0.4413 -0.4413 -0.4003 -0.4003 -0.3495 -0.3495 -0.2841 -0.2841 -0.2132 -0.2132 -0.1487 -0.1487 -0.0264 -0.0264 0.0592 0.0592 0.0715 0.0715 0.1339 0.1339 0.2601 0.2601 1.8362 1.8362 2.4334 2.4334 3.0613 3.0613 5.2770 5.2770 5.8437 5.8437 6.3538 6.3538 6.6671 6.6671 7.0058 7.0058 7.3261 7.3261 7.7712 7.7712 8.6230 8.6230 8.7706 8.7706 9.1959 9.1959 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0244-0.6163 ( 9450 PWs) bands (ev): -25.5431 -25.5431 -25.5284 -25.5284 -25.4248 -25.4248 -25.4211 -25.4211 -9.2814 -9.2814 -9.2253 -9.2253 -9.1264 -9.1264 -9.1183 -9.1183 -9.0157 -9.0157 -8.9855 -8.9855 -8.9241 -8.9241 -8.9194 -8.9194 -8.8581 -8.8581 -8.8394 -8.8394 -8.8307 -8.8307 -8.8165 -8.8165 -2.1898 -2.1898 -2.1444 -2.1444 -2.1117 -2.1117 -2.1098 -2.1098 -2.0622 -2.0622 -2.0464 -2.0464 -2.0361 -2.0361 -1.9853 -1.9853 -0.5715 -0.5715 -0.4486 -0.4486 -0.4385 -0.4385 -0.3963 -0.3963 -0.3493 -0.3493 -0.2838 -0.2838 -0.2127 -0.2127 -0.1445 -0.1445 -0.0336 -0.0336 0.0693 0.0693 0.0725 0.0725 0.1337 0.1337 0.3013 0.3013 1.9065 1.9065 2.3944 2.3944 2.9516 2.9516 5.2672 5.2672 5.3895 5.3895 6.3805 6.3805 6.7889 6.7889 7.0140 7.0140 7.6011 7.6011 8.1057 8.1057 8.6332 8.6332 8.7071 8.7071 9.4208 9.4210 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2196-0.0425 ( 9453 PWs) bands (ev): -25.5429 -25.5429 -25.5285 -25.5285 -25.4242 -25.4242 -25.4219 -25.4219 -9.2810 -9.2810 -9.2261 -9.2261 -9.1349 -9.1349 -9.1133 -9.1133 -9.0119 -9.0119 -8.9762 -8.9762 -8.9336 -8.9336 -8.9186 -8.9186 -8.8577 -8.8577 -8.8344 -8.8344 -8.8249 -8.8249 -8.8227 -8.8227 -2.1887 -2.1887 -2.1447 -2.1447 -2.1182 -2.1182 -2.1126 -2.1126 -2.0643 -2.0643 -2.0511 -2.0511 -2.0249 -2.0249 -1.9982 -1.9982 -0.5473 -0.5473 -0.4689 -0.4689 -0.4398 -0.4398 -0.4006 -0.4006 -0.3538 -0.3538 -0.2702 -0.2702 -0.2354 -0.2354 -0.1239 -0.1239 -0.0330 -0.0330 0.0084 0.0084 0.1195 0.1195 0.1623 0.1623 0.3137 0.3137 1.8009 1.8009 1.9979 1.9979 3.3651 3.3651 5.6777 5.6777 5.9146 5.9146 6.2596 6.2596 6.5024 6.5024 6.8299 6.8299 7.2214 7.2214 8.2132 8.2132 8.5620 8.5620 8.7648 8.7648 9.0992 9.0993 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2196 0.2070 ( 9441 PWs) bands (ev): -25.5428 -25.5428 -25.5285 -25.5285 -25.4244 -25.4244 -25.4216 -25.4216 -9.2812 -9.2812 -9.2246 -9.2246 -9.1313 -9.1313 -9.1199 -9.1199 -9.0127 -9.0127 -8.9744 -8.9744 -8.9333 -8.9333 -8.9176 -8.9176 -8.8592 -8.8592 -8.8378 -8.8378 -8.8268 -8.8268 -8.8201 -8.8201 -2.1885 -2.1885 -2.1441 -2.1441 -2.1161 -2.1161 -2.1111 -2.1111 -2.0619 -2.0619 -2.0505 -2.0505 -2.0253 -2.0253 -1.9976 -1.9976 -0.5431 -0.5431 -0.4662 -0.4662 -0.4385 -0.4385 -0.3949 -0.3949 -0.3576 -0.3576 -0.2668 -0.2668 -0.2355 -0.2355 -0.1214 -0.1214 -0.0309 -0.0309 0.0037 0.0037 0.1167 0.1167 0.1570 0.1570 0.3681 0.3681 1.8985 1.8985 1.9783 1.9783 3.1710 3.1710 5.2684 5.2684 5.5916 5.5916 6.5722 6.5722 6.8111 6.8111 7.1357 7.1357 7.7141 7.7141 8.1690 8.1690 8.2943 8.2943 8.6985 8.6985 8.9374 8.9374 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2196-0.5414 ( 9449 PWs) bands (ev): -25.5428 -25.5428 -25.5285 -25.5285 -25.4244 -25.4244 -25.4217 -25.4217 -9.2828 -9.2828 -9.2252 -9.2252 -9.1361 -9.1361 -9.1212 -9.1212 -9.0120 -9.0120 -8.9713 -8.9713 -8.9356 -8.9356 -8.9189 -8.9189 -8.8577 -8.8577 -8.8400 -8.8400 -8.8255 -8.8255 -8.8163 -8.8163 -2.1915 -2.1915 -2.1442 -2.1442 -2.1152 -2.1152 -2.1109 -2.1109 -2.0605 -2.0605 -2.0496 -2.0496 -2.0269 -2.0269 -1.9966 -1.9966 -0.5450 -0.5450 -0.4665 -0.4665 -0.4384 -0.4384 -0.3933 -0.3933 -0.3579 -0.3579 -0.2686 -0.2686 -0.2377 -0.2377 -0.1164 -0.1164 -0.0258 -0.0258 0.0014 0.0014 0.1178 0.1178 0.1595 0.1595 0.4134 0.4134 1.9482 1.9482 2.0189 2.0189 3.3631 3.3631 4.6812 4.6812 5.4764 5.4764 6.1001 6.1001 6.6512 6.6512 7.0780 7.0780 7.8630 7.8630 8.2401 8.2401 8.7966 8.7966 9.1891 9.1891 9.4402 9.4402 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 0.1061 0.1061 0.0000 0.0000 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 =-0.5000 0.2196-0.2919 ( 9456 PWs) bands (ev): -25.5429 -25.5429 -25.5285 -25.5285 -25.4242 -25.4242 -25.4219 -25.4219 -9.2827 -9.2827 -9.2266 -9.2266 -9.1386 -9.1386 -9.1156 -9.1156 -9.0109 -9.0109 -8.9732 -8.9732 -8.9359 -8.9359 -8.9197 -8.9197 -8.8559 -8.8559 -8.8382 -8.8382 -8.8234 -8.8234 -8.8178 -8.8178 -2.1917 -2.1917 -2.1449 -2.1449 -2.1171 -2.1171 -2.1125 -2.1125 -2.0630 -2.0630 -2.0501 -2.0501 -2.0262 -2.0262 -1.9972 -1.9972 -0.5489 -0.5489 -0.4689 -0.4689 -0.4401 -0.4401 -0.3987 -0.3987 -0.3540 -0.3540 -0.2703 -0.2703 -0.2407 -0.2407 -0.1184 -0.1184 -0.0267 -0.0267 0.0060 0.0060 0.1217 0.1217 0.1662 0.1662 0.3493 0.3493 1.8545 1.8545 2.0515 2.0515 3.5731 3.5731 4.8332 4.8332 5.5885 5.5885 6.1148 6.1148 6.5253 6.5253 6.9180 6.9180 7.4736 7.4736 8.2983 8.2983 8.6440 8.6440 9.0630 9.0630 9.5610 9.5610 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 0.0388 0.0388 0.0000 0.0000 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 =-0.5000-0.5124-0.2673 ( 9428 PWs) bands (ev): -25.5425 -25.5425 -25.5286 -25.5286 -25.4239 -25.4239 -25.4223 -25.4223 -9.2806 -9.2806 -9.2237 -9.2237 -9.1299 -9.1299 -9.1281 -9.1281 -9.0072 -9.0072 -8.9680 -8.9680 -8.9303 -8.9303 -8.9271 -8.9271 -8.8555 -8.8555 -8.8425 -8.8425 -8.8227 -8.8227 -8.8218 -8.8218 -2.1874 -2.1874 -2.1431 -2.1431 -2.1169 -2.1169 -2.1167 -2.1167 -2.0624 -2.0624 -2.0461 -2.0461 -2.0249 -2.0249 -2.0078 -2.0078 -0.5078 -0.5078 -0.4869 -0.4869 -0.4429 -0.4429 -0.4050 -0.4050 -0.3355 -0.3355 -0.3100 -0.3100 -0.2047 -0.2047 -0.1256 -0.1256 -0.0425 -0.0425 0.0338 0.0338 0.1146 0.1146 0.1362 0.1362 0.5672 0.5672 1.3876 1.3876 2.0039 2.0039 3.4668 3.4668 5.5182 5.5182 5.6504 5.6504 6.2988 6.2988 6.6788 6.6788 6.9354 6.9354 7.8198 7.8198 7.9969 7.9969 8.6951 8.6951 9.0438 9.0438 9.3266 9.3268 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5124-0.0179 ( 9448 PWs) bands (ev): -25.5426 -25.5426 -25.5286 -25.5286 -25.4238 -25.4238 -25.4224 -25.4224 -9.2817 -9.2817 -9.2252 -9.2252 -9.1373 -9.1373 -9.1265 -9.1265 -9.0062 -9.0062 -8.9646 -8.9646 -8.9341 -8.9341 -8.9273 -8.9273 -8.8531 -8.8531 -8.8429 -8.8429 -8.8223 -8.8223 -8.8194 -8.8194 -2.1903 -2.1903 -2.1431 -2.1431 -2.1179 -2.1179 -2.1147 -2.1147 -2.0614 -2.0614 -2.0459 -2.0459 -2.0240 -2.0240 -2.0075 -2.0075 -0.5089 -0.5089 -0.4869 -0.4869 -0.4438 -0.4438 -0.4020 -0.4020 -0.3410 -0.3410 -0.3064 -0.3064 -0.2106 -0.2106 -0.1131 -0.1131 -0.0455 -0.0455 0.0298 0.0298 0.1196 0.1196 0.1366 0.1366 0.6042 0.6042 1.4639 1.4639 2.0437 2.0437 3.6205 3.6205 4.8888 4.8888 5.4464 5.4464 5.8414 5.8414 6.7334 6.7334 7.1480 7.1480 7.8684 7.8684 8.6923 8.6923 8.8495 8.8495 9.2463 9.2464 9.3189 9.3190 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 0.0000 0.0000 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 =-0.5000-0.5124-0.7662 ( 9454 PWs) bands (ev): -25.5426 -25.5426 -25.5286 -25.5286 -25.4236 -25.4236 -25.4226 -25.4226 -9.2828 -9.2828 -9.2267 -9.2267 -9.1412 -9.1412 -9.1284 -9.1284 -9.0049 -9.0049 -8.9616 -8.9616 -8.9349 -8.9349 -8.9304 -8.9304 -8.8480 -8.8480 -8.8466 -8.8466 -8.8206 -8.8206 -8.8178 -8.8178 -2.1931 -2.1931 -2.1431 -2.1431 -2.1187 -2.1187 -2.1129 -2.1129 -2.0605 -2.0605 -2.0460 -2.0460 -2.0226 -2.0226 -2.0077 -2.0077 -0.5096 -0.5096 -0.4872 -0.4872 -0.4446 -0.4446 -0.3990 -0.3990 -0.3460 -0.3460 -0.3042 -0.3042 -0.2136 -0.2136 -0.1022 -0.1022 -0.0491 -0.0491 0.0273 0.0273 0.1212 0.1212 0.1387 0.1387 0.6443 0.6443 1.5468 1.5468 2.0862 2.0862 3.7667 3.7667 4.7728 4.7728 4.9552 4.9552 5.4512 5.4512 6.3997 6.3997 7.8432 7.8432 7.9114 7.9114 8.6943 8.6943 9.1252 9.1252 9.3389 9.3389 9.5698 9.5698 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 0.0000 0.0000 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 6.0711 ev ! total energy = -633.91731387 Ry Harris-Foulkes estimate = -633.91731388 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.65317951 Ry hartree contribution = 153.69091108 Ry xc contribution = -172.71005229 Ry ewald contribution = -397.24488629 Ry smearing contrib. (-TS) = -0.00010687 Ry convergence has been achieved in 9 iterations Writing output data file KHg.save init_run : 6.70s CPU 6.88s WALL ( 1 calls) electrons : 197.07s CPU 200.34s WALL ( 1 calls) Called by init_run: wfcinit : 6.01s CPU 6.08s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 173.23s CPU 174.98s WALL ( 10 calls) sum_band : 21.93s CPU 22.77s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.13s WALL ( 10 calls) newd : 1.74s CPU 2.44s WALL ( 10 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.29s WALL ( 756 calls) cegterg : 169.40s CPU 171.00s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.35s CPU 3.33s WALL ( 360 calls) addusdens : 1.01s CPU 1.63s WALL ( 10 calls) Called by *egterg: h_psi : 99.94s CPU 101.50s WALL ( 1889 calls) s_psi : 8.98s CPU 8.98s WALL ( 1889 calls) g_psi : 0.15s CPU 0.12s WALL ( 1493 calls) cdiaghg : 50.45s CPU 50.56s WALL ( 1817 calls) cegterg:over : 6.43s CPU 6.53s WALL ( 1493 calls) cegterg:upda : 4.13s CPU 4.19s WALL ( 1493 calls) cegterg:last : 1.36s CPU 1.34s WALL ( 365 calls) cdiaghg:chol : 1.92s CPU 2.01s WALL ( 1817 calls) cdiaghg:inve : 1.48s CPU 1.51s WALL ( 1817 calls) cdiaghg:para : 3.42s CPU 3.30s WALL ( 3634 calls) Called by h_psi: h_psi:vloc : 85.92s CPU 87.37s WALL ( 1889 calls) h_psi:vnl : 13.84s CPU 13.91s WALL ( 1889 calls) add_vuspsi : 7.34s CPU 7.36s WALL ( 1889 calls) General routines calbec : 8.56s CPU 8.64s WALL ( 2249 calls) fft : 0.42s CPU 0.41s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 94.73s CPU 96.16s WALL ( 513724 calls) interpolate : 0.13s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 66.79s CPU 68.28s WALL ( 514108 calls) PWSCF : 3m34.98s CPU 3m40.40s WALL This run was terminated on: 0:27:56 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=