Program PWSCF v.5.1.1 starts on 19Jul2015 at 20:22:33 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 109 45 13 5917 1558 248 Max 110 46 14 5923 1586 250 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 = 0.3000 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: /home/autes/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: /home/autes/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: E 1 i 2 -E -1 -i -2 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 0.65 Mb ( 424, 100) NL pseudopotentials 0.88 Mb ( 212, 272) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.05 Mb ( 5923) G-vector shells 0.04 Mb ( 5883) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.59 Mb ( 424, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) 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 51.6 secs per-process dynamical memory: 74.4 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 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 = 6.8 total cpu time spent up to now is 200.2 secs total energy = -633.91019270 Ry Harris-Foulkes estimate = -633.93679223 Ry estimated scf accuracy < 0.07987281 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.51E-05, avg # of iterations = 2.0 total cpu time spent up to now is 236.8 secs total energy = -633.91221764 Ry Harris-Foulkes estimate = -633.91673657 Ry estimated scf accuracy < 0.01600480 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 4.1 total cpu time spent up to now is 295.4 secs total energy = -633.91686141 Ry Harris-Foulkes estimate = -633.91729880 Ry estimated scf accuracy < 0.00329102 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.92E-06, avg # of iterations = 2.1 total cpu time spent up to now is 331.4 secs total energy = -633.91717188 Ry Harris-Foulkes estimate = -633.91705134 Ry estimated scf accuracy < 0.00133520 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 3.2 total cpu time spent up to now is 371.2 secs total energy = -633.91726979 Ry Harris-Foulkes estimate = -633.91726780 Ry estimated scf accuracy < 0.00006549 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.80E-08, avg # of iterations = 4.0 total cpu time spent up to now is 434.7 secs total energy = -633.91731182 Ry Harris-Foulkes estimate = -633.91731355 Ry estimated scf accuracy < 0.00001004 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 475.2 secs total energy = -633.91731297 Ry Harris-Foulkes estimate = -633.91731298 Ry estimated scf accuracy < 0.00000174 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 538.7 secs total energy = -633.91731378 Ry Harris-Foulkes estimate = -633.91731363 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 2.2 total cpu time spent up to now is 577.1 secs total energy = -633.91731384 Ry Harris-Foulkes estimate = -633.91731381 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 4.1 total cpu time spent up to now is 641.6 secs total energy = -633.91731386 Ry Harris-Foulkes estimate = -633.91731386 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 3.0 total cpu time spent up to now is 688.8 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 -9.2904 -9.2904 -9.2155 -9.2155 -9.1436 -9.1436 -9.0899 -9.0899 -9.0228 -9.0228 -8.9727 -8.9727 -8.9438 -8.9438 -8.9167 -8.9167 -8.8621 -8.8621 -8.8279 -8.8279 -8.8252 -8.8252 -8.8161 -8.8161 -2.1923 -2.1923 -2.1466 -2.1466 -2.1142 -2.1142 -2.1115 -2.1115 -2.0639 -2.0639 -2.0417 -2.0417 -2.0327 -2.0327 -1.9889 -1.9889 -0.6599 -0.6599 -0.4569 -0.4569 -0.4509 -0.4509 -0.4005 -0.4005 -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 2.6141 2.6141 3.0689 3.0689 5.2777 5.2777 6.0379 6.0379 6.2851 6.2851 6.6054 6.6054 7.1708 7.1708 7.2375 7.2375 7.5695 7.5695 8.7042 8.7042 8.7108 8.7108 9.1485 9.1485 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): -25.5463 -25.5463 -25.5254 -25.5254 -25.4246 -25.4246 -25.4212 -25.4212 -9.2896 -9.2896 -9.2144 -9.2144 -9.1378 -9.1378 -9.0996 -9.0996 -9.0224 -9.0224 -8.9700 -8.9700 -8.9428 -8.9428 -8.9169 -8.9169 -8.8602 -8.8602 -8.8326 -8.8326 -8.8274 -8.8274 -8.8178 -8.8178 -2.1897 -2.1897 -2.1446 -2.1446 -2.1168 -2.1168 -2.1091 -2.1091 -2.0628 -2.0628 -2.0420 -2.0420 -2.0331 -2.0331 -1.9865 -1.9865 -0.6126 -0.6126 -0.4529 -0.4529 -0.4464 -0.4464 -0.4013 -0.4013 -0.3552 -0.3552 -0.2829 -0.2829 -0.2087 -0.2087 -0.1366 -0.1366 -0.0389 -0.0389 -0.0082 -0.0082 0.0736 0.0736 0.1105 0.1105 0.2000 0.2000 1.8352 1.8352 2.5868 2.5868 3.1293 3.1293 5.6257 5.6257 6.0142 6.0142 6.4042 6.4042 6.6284 6.6284 6.9618 6.9618 7.4370 7.4370 7.7396 7.7396 8.3723 8.3723 8.6879 8.6879 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): -25.5462 -25.5462 -25.5254 -25.5254 -25.4249 -25.4249 -25.4210 -25.4210 -9.2887 -9.2887 -9.2132 -9.2132 -9.1238 -9.1238 -9.1172 -9.1172 -9.0219 -9.0219 -8.9675 -8.9675 -8.9416 -8.9416 -8.9172 -8.9172 -8.8576 -8.8576 -8.8388 -8.8388 -8.8292 -8.8292 -8.8192 -8.8192 -2.1869 -2.1869 -2.1428 -2.1428 -2.1179 -2.1179 -2.1081 -2.1081 -2.0618 -2.0618 -2.0412 -2.0412 -2.0343 -2.0343 -1.9844 -1.9844 -0.5754 -0.5754 -0.4477 -0.4477 -0.4395 -0.4395 -0.4025 -0.4025 -0.3518 -0.3518 -0.2846 -0.2846 -0.2079 -0.2079 -0.1318 -0.1318 -0.0325 -0.0325 0.0392 0.0392 0.0705 0.0705 0.1317 0.1317 0.2377 0.2377 1.5181 1.5181 2.5658 2.5658 3.1658 3.1658 5.9882 5.9882 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 8.7152 8.7152 8.8406 8.8407 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): -25.5459 -25.5459 -25.5257 -25.5257 -25.4241 -25.4241 -25.4218 -25.4218 -9.2885 -9.2885 -9.2141 -9.2141 -9.1382 -9.1382 -9.1029 -9.1029 -9.0260 -9.0260 -8.9616 -8.9616 -8.9414 -8.9414 -8.9230 -8.9230 -8.8574 -8.8574 -8.8328 -8.8328 -8.8250 -8.8250 -8.8184 -8.8184 -2.1913 -2.1913 -2.1432 -2.1432 -2.1177 -2.1177 -2.1111 -2.1111 -2.0618 -2.0618 -2.0487 -2.0487 -2.0226 -2.0226 -1.9983 -1.9983 -0.5818 -0.5818 -0.4675 -0.4675 -0.4496 -0.4496 -0.3956 -0.3956 -0.3597 -0.3597 -0.2706 -0.2706 -0.2339 -0.2339 -0.1128 -0.1128 -0.0540 -0.0540 0.0036 0.0036 0.0924 0.0924 0.1493 0.1493 0.1714 0.1714 1.8586 1.8586 2.1700 2.1700 3.4897 3.4897 5.6103 5.6103 5.8926 5.8926 6.4883 6.4883 6.7773 6.7773 6.9922 6.9922 7.3676 7.3676 7.7617 7.7617 8.3807 8.3807 8.7102 8.7102 9.0703 9.0704 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 -25.5257 -25.5257 -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 -8.9581 -8.9581 -8.9413 -8.9413 -8.9222 -8.9222 -8.8592 -8.8592 -8.8384 -8.8384 -8.8277 -8.8277 -8.8161 -8.8161 -2.1887 -2.1887 -2.1412 -2.1412 -2.1185 -2.1185 -2.1104 -2.1104 -2.0610 -2.0610 -2.0487 -2.0487 -2.0231 -2.0231 -1.9960 -1.9960 -0.5530 -0.5530 -0.4658 -0.4658 -0.4408 -0.4408 -0.3942 -0.3942 -0.3591 -0.3591 -0.2678 -0.2678 -0.2322 -0.2322 -0.1094 -0.1094 -0.0377 -0.0377 0.0063 0.0063 0.1086 0.1086 0.1597 0.1597 0.2432 0.2432 1.7594 1.7594 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 8.1467 8.2389 8.2389 8.7219 8.7220 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 -25.5257 -25.5257 -25.4244 -25.4244 -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 -8.9423 -8.9423 -8.9214 -8.9214 -8.8587 -8.8587 -8.8419 -8.8419 -8.8239 -8.8239 -8.8162 -8.8162 -2.1882 -2.1882 -2.1446 -2.1446 -2.1183 -2.1183 -2.1111 -2.1111 -2.0582 -2.0582 -2.0472 -2.0472 -2.0235 -2.0235 -1.9953 -1.9953 -0.5452 -0.5452 -0.4696 -0.4696 -0.4392 -0.4392 -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 5.9687 5.9687 6.4003 6.4003 6.6827 6.6827 7.0092 7.0092 7.4094 7.4094 7.6561 7.6561 8.2030 8.2030 8.7582 8.7582 9.1710 9.1710 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 -25.5257 -25.5257 -25.4241 -25.4241 -25.4218 -25.4218 -9.2896 -9.2896 -9.2147 -9.2147 -9.1427 -9.1427 -9.1026 -9.1026 -9.0258 -9.0258 -8.9606 -8.9606 -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 -2.1464 -2.1464 -2.1183 -2.1183 -2.1112 -2.1112 -2.0588 -2.0588 -2.0475 -2.0475 -2.0229 -2.0229 -1.9975 -1.9975 -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 -0.1071 -0.1071 -0.0418 -0.0418 -0.0019 -0.0019 0.1067 0.1067 0.1662 0.1662 0.1866 0.1866 1.9654 1.9654 2.0400 2.0400 3.7315 3.7315 5.1198 5.1198 5.7083 5.7083 6.3216 6.3216 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): -25.5455 -25.5455 -25.5260 -25.5260 -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 -8.9245 -8.9245 -8.8580 -8.8580 -8.8392 -8.8392 -8.8223 -8.8223 -8.8186 -8.8186 -2.1902 -2.1902 -2.1394 -2.1394 -2.1206 -2.1206 -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 -0.3948 -0.3948 -0.3492 -0.3492 -0.3095 -0.3095 -0.2015 -0.2015 -0.1154 -0.1154 -0.0411 -0.0411 0.0352 0.0352 0.0965 0.0965 0.1263 0.1263 0.4037 0.4037 1.2302 1.2302 2.1738 2.1738 3.7184 3.7184 5.6256 5.6256 6.3845 6.3845 6.4126 6.4126 6.7431 6.7431 6.8107 6.8107 7.4506 7.4506 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): -25.5455 -25.5455 -25.5260 -25.5260 -25.4237 -25.4237 -25.4223 -25.4223 -9.2882 -9.2882 -9.2114 -9.2114 -9.1359 -9.1359 -9.1181 -9.1181 -9.0272 -9.0272 -8.9501 -8.9501 -8.9424 -8.9424 -8.9257 -8.9257 -8.8556 -8.8556 -8.8429 -8.8429 -8.8227 -8.8227 -8.8157 -8.8157 -2.1898 -2.1898 -2.1426 -2.1426 -2.1202 -2.1202 -2.1132 -2.1132 -2.0580 -2.0580 -2.0457 -2.0457 -2.0219 -2.0219 -2.0048 -2.0048 -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 -0.0428 -0.0428 0.0280 0.0280 0.1090 0.1090 0.1355 0.1355 0.4515 0.4515 1.3344 1.3344 2.0033 2.0033 3.9642 3.9642 5.2890 5.2890 5.9680 5.9680 6.1731 6.1731 6.8837 6.8837 7.0338 7.0338 7.4674 7.4674 7.8982 7.8982 8.2754 8.2754 8.7301 8.7301 9.0319 9.0320 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): -25.5455 -25.5455 -25.5260 -25.5260 -25.4235 -25.4235 -25.4226 -25.4226 -9.2888 -9.2888 -9.2133 -9.2133 -9.1399 -9.1399 -9.1176 -9.1176 -9.0269 -9.0269 -8.9483 -8.9483 -8.9428 -8.9428 -8.9261 -8.9261 -8.8512 -8.8512 -8.8490 -8.8490 -8.8215 -8.8215 -8.8140 -8.8140 -2.1894 -2.1894 -2.1458 -2.1458 -2.1175 -2.1175 -2.1164 -2.1164 -2.0545 -2.0545 -2.0453 -2.0453 -2.0199 -2.0199 -2.0063 -2.0063 -0.5071 -0.5071 -0.4877 -0.4877 -0.4457 -0.4457 -0.4040 -0.4040 -0.3426 -0.3426 -0.3073 -0.3073 -0.2152 -0.2152 -0.0891 -0.0891 -0.0455 -0.0455 0.0219 0.0219 0.1175 0.1175 0.1459 0.1459 0.5196 0.5196 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 7.0172 7.0172 7.2473 7.2473 7.6404 7.6404 8.1272 8.1272 8.9245 8.9245 9.3979 9.3980 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): -25.5450 -25.5450 -25.5268 -25.5268 -25.4244 -25.4244 -25.4214 -25.4214 -9.2869 -9.2869 -9.2209 -9.2209 -9.1396 -9.1396 -9.0960 -9.0960 -9.0197 -9.0197 -8.9783 -8.9783 -8.9411 -8.9411 -8.9127 -8.9127 -8.8610 -8.8610 -8.8286 -8.8286 -8.8257 -8.8257 -8.8193 -8.8193 -2.1910 -2.1910 -2.1465 -2.1465 -2.1156 -2.1156 -2.1118 -2.1118 -2.0653 -2.0653 -2.0444 -2.0444 -2.0336 -2.0336 -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 0.0744 0.0744 0.1129 0.1129 0.2040 0.2040 1.9537 1.9537 2.5721 2.5721 3.1111 3.1111 5.4734 5.4734 5.8026 5.8026 6.3736 6.3736 6.7521 6.7521 6.8981 6.8981 7.2134 7.2134 7.7116 7.7116 8.5966 8.5966 8.7126 8.7126 9.1905 9.1905 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 -25.5268 -25.5268 -25.4247 -25.4247 -25.4212 -25.4212 -9.2861 -9.2861 -9.2201 -9.2201 -9.1327 -9.1327 -9.1067 -9.1067 -9.0189 -9.0189 -8.9776 -8.9776 -8.9389 -8.9389 -8.9125 -8.9125 -8.8597 -8.8597 -8.8338 -8.8338 -8.8269 -8.8269 -8.8205 -8.8205 -2.1884 -2.1884 -2.1447 -2.1447 -2.1179 -2.1179 -2.1097 -2.1097 -2.0643 -2.0643 -2.0441 -2.0441 -2.0341 -2.0341 -1.9858 -1.9858 -0.5795 -0.5795 -0.4501 -0.4501 -0.4418 -0.4418 -0.4038 -0.4038 -0.3502 -0.3502 -0.2847 -0.2847 -0.2113 -0.2113 -0.1420 -0.1420 -0.0281 -0.0281 0.0367 0.0367 0.0716 0.0716 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 6.4315 6.4315 6.8504 6.8504 7.0032 7.0032 7.3358 7.3358 7.7191 7.7191 8.1976 8.1976 8.6023 8.6023 8.9459 8.9459 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): -25.5448 -25.5448 -25.5268 -25.5268 -25.4249 -25.4249 -25.4211 -25.4211 -9.2855 -9.2855 -9.2191 -9.2191 -9.1255 -9.1255 -9.1171 -9.1171 -9.0197 -9.0197 -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 -2.0445 -2.0445 -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 -0.1378 -0.1378 -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 5.7138 5.7138 6.4754 6.4754 6.9764 6.9764 7.1716 7.1716 7.4312 7.4312 7.7530 7.7530 8.2291 8.2291 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): -25.5449 -25.5449 -25.5268 -25.5268 -25.4246 -25.4246 -25.4213 -25.4213 -9.2863 -9.2863 -9.2198 -9.2198 -9.1374 -9.1374 -9.1014 -9.1014 -9.0205 -9.0205 -8.9761 -8.9761 -8.9406 -8.9406 -8.9125 -8.9125 -8.8607 -8.8607 -8.8341 -8.8341 -8.8284 -8.8284 -8.8163 -8.8163 -2.1910 -2.1910 -2.1455 -2.1455 -2.1137 -2.1137 -2.1099 -2.1099 -2.0633 -2.0633 -2.0449 -2.0449 -2.0336 -2.0336 -1.9870 -1.9870 -0.6055 -0.6055 -0.4517 -0.4517 -0.4454 -0.4454 -0.3986 -0.3986 -0.3543 -0.3543 -0.2826 -0.2826 -0.2112 -0.2112 -0.1420 -0.1420 -0.0287 -0.0287 0.0167 0.0167 0.0731 0.0731 0.1121 0.1121 0.2068 0.2068 2.0284 2.0284 2.5066 2.5066 3.0266 3.0266 5.2017 5.2017 5.9330 5.9330 6.2621 6.2621 6.7424 6.7424 7.0099 7.0099 7.1882 7.1882 7.7082 7.7082 8.7516 8.7516 9.0915 9.0916 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): -25.5446 -25.5446 -25.5270 -25.5270 -25.4242 -25.4242 -25.4218 -25.4218 -9.2854 -9.2854 -9.2197 -9.2197 -9.1351 -9.1351 -9.1100 -9.1100 -9.0173 -9.0173 -8.9697 -8.9697 -8.9380 -8.9380 -8.9211 -8.9211 -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 -0.4455 -0.4455 -0.3984 -0.3984 -0.3557 -0.3557 -0.2702 -0.2702 -0.2322 -0.2322 -0.1200 -0.1200 -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 7.0240 7.0240 7.4634 7.4634 7.7692 7.7692 8.5116 8.5116 8.6445 8.6445 8.8654 8.8654 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 0.4467 0.4467 0.0000 0.0000 0.0000 0.0000 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): -25.5445 -25.5445 -25.5270 -25.5270 -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 -8.9675 -8.9675 -8.9374 -8.9374 -8.9189 -8.9189 -8.8601 -8.8601 -8.8390 -8.8390 -8.8258 -8.8258 -8.8187 -8.8187 -2.1873 -2.1873 -2.1432 -2.1432 -2.1182 -2.1182 -2.1113 -2.1113 -2.0620 -2.0620 -2.0499 -2.0499 -2.0225 -2.0225 -1.9968 -1.9968 -0.5424 -0.5424 -0.4676 -0.4676 -0.4389 -0.4389 -0.3978 -0.3978 -0.3567 -0.3567 -0.2675 -0.2675 -0.2313 -0.2313 -0.1169 -0.1169 -0.0325 -0.0325 0.0042 0.0042 0.1143 0.1143 0.1604 0.1604 0.3295 0.3295 1.7656 1.7656 1.8672 1.8672 3.3841 3.3841 5.6889 5.6889 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 8.7174 8.7174 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 -25.5270 -25.5270 -25.4244 -25.4244 -25.4216 -25.4216 -9.2868 -9.2868 -9.2181 -9.2181 -9.1384 -9.1384 -9.1148 -9.1148 -9.0181 -9.0181 -8.9649 -8.9649 -8.9404 -8.9404 -8.9183 -8.9183 -8.8594 -8.8594 -8.8416 -8.8416 -8.8236 -8.8236 -8.8159 -8.8159 -2.1898 -2.1898 -2.1455 -2.1455 -2.1169 -2.1169 -2.1104 -2.1104 -2.0589 -2.0589 -2.0488 -2.0488 -2.0237 -2.0237 -1.9964 -1.9964 -0.5468 -0.5468 -0.4690 -0.4690 -0.4417 -0.4417 -0.3962 -0.3962 -0.3587 -0.3587 -0.2691 -0.2691 -0.2347 -0.2347 -0.1110 -0.1110 -0.0300 -0.0300 0.0003 0.0003 0.1173 0.1173 0.1628 0.1628 0.3389 0.3389 1.8696 1.8696 1.9816 1.9816 3.5276 3.5276 4.9928 4.9928 5.4984 5.4984 6.3608 6.3608 6.6448 6.6448 7.3455 7.3455 7.5575 7.5575 7.9529 7.9529 8.7711 8.7711 9.0244 9.0244 9.1237 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): -25.5446 -25.5446 -25.5270 -25.5270 -25.4241 -25.4241 -25.4219 -25.4219 -9.2870 -9.2870 -9.2203 -9.2203 -9.1412 -9.1412 -9.1085 -9.1085 -9.0172 -9.0172 -8.9671 -8.9671 -8.9412 -8.9412 -8.9203 -8.9203 -8.8568 -8.8568 -8.8375 -8.8375 -8.8231 -8.8231 -8.8158 -8.8158 -2.1929 -2.1929 -2.1451 -2.1451 -2.1172 -2.1172 -2.1113 -2.1113 -2.0611 -2.0611 -2.0496 -2.0496 -2.0235 -2.0235 -1.9978 -1.9978 -0.5655 -0.5655 -0.4695 -0.4695 -0.4472 -0.4472 -0.3968 -0.3968 -0.3571 -0.3571 -0.2710 -0.2710 -0.2376 -0.2376 -0.1139 -0.1139 -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 3.6187 3.6187 4.7633 4.7633 5.4910 5.4910 6.3725 6.3725 6.5998 6.5998 7.0015 7.0015 7.4792 7.4792 7.9345 7.9345 8.6850 8.6850 8.9981 8.9981 9.6376 9.6376 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): -25.5442 -25.5442 -25.5272 -25.5272 -25.4239 -25.4239 -25.4222 -25.4222 -9.2845 -9.2845 -9.2164 -9.2164 -9.1300 -9.1300 -9.1243 -9.1243 -9.0180 -9.0180 -8.9591 -8.9591 -8.9389 -8.9389 -8.9235 -8.9235 -8.8568 -8.8568 -8.8405 -8.8405 -8.8240 -8.8240 -8.8189 -8.8189 -2.1889 -2.1889 -2.1412 -2.1412 -2.1193 -2.1193 -2.1139 -2.1139 -2.0619 -2.0619 -2.0462 -2.0462 -2.0245 -2.0245 -2.0056 -2.0056 -0.5107 -0.5107 -0.4853 -0.4853 -0.4440 -0.4440 -0.3996 -0.3996 -0.3422 -0.3422 -0.3094 -0.3094 -0.2031 -0.2031 -0.1209 -0.1209 -0.0412 -0.0412 0.0337 0.0337 0.1072 0.1072 0.1315 0.1315 0.4746 0.4746 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 7.3013 7.3013 7.6900 7.6900 8.1060 8.1060 8.2731 8.2731 8.6462 8.6462 8.7288 8.7288 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): -25.5442 -25.5442 -25.5272 -25.5272 -25.4237 -25.4237 -25.4224 -25.4224 -9.2852 -9.2852 -9.2180 -9.2180 -9.1381 -9.1381 -9.1208 -9.1208 -9.0176 -9.0176 -8.9559 -8.9559 -8.9412 -8.9412 -8.9232 -8.9232 -8.8542 -8.8542 -8.8446 -8.8446 -8.8231 -8.8231 -8.8165 -8.8165 -2.1885 -2.1885 -2.1445 -2.1445 -2.1180 -2.1180 -2.1158 -2.1158 -2.0586 -2.0586 -2.0455 -2.0455 -2.0226 -2.0226 -2.0068 -2.0068 -0.5078 -0.5078 -0.4870 -0.4870 -0.4440 -0.4440 -0.4043 -0.4043 -0.3395 -0.3395 -0.3083 -0.3083 -0.2113 -0.2113 -0.1078 -0.1078 -0.0440 -0.0440 0.0266 0.0266 0.1171 0.1171 0.1408 0.1408 0.5335 0.5335 1.3943 1.3943 1.9671 1.9671 3.7825 3.7825 5.1817 5.1817 5.6166 5.6166 6.1868 6.1868 6.7960 6.7960 7.3833 7.3833 7.6090 7.6090 8.0432 8.0432 8.5791 8.5791 8.6801 8.6801 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): -25.5442 -25.5442 -25.5272 -25.5272 -25.4235 -25.4235 -25.4225 -25.4225 -9.2862 -9.2862 -9.2196 -9.2196 -9.1411 -9.1411 -9.1228 -9.1228 -9.0164 -9.0164 -8.9540 -8.9540 -8.9412 -8.9412 -8.9263 -8.9263 -8.8514 -8.8514 -8.8453 -8.8453 -8.8212 -8.8212 -8.8163 -8.8163 -2.1913 -2.1913 -2.1445 -2.1445 -2.1189 -2.1189 -2.1138 -2.1138 -2.0575 -2.0575 -2.0457 -2.0457 -2.0217 -2.0217 -2.0066 -2.0066 -0.5083 -0.5083 -0.4873 -0.4873 -0.4454 -0.4454 -0.4014 -0.4014 -0.3441 -0.3441 -0.3060 -0.3060 -0.2146 -0.2146 -0.0958 -0.0958 -0.0473 -0.0473 0.0243 0.0243 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 7.7712 7.7712 8.1704 8.1704 8.6636 8.6636 8.9351 8.9351 9.3964 9.3964 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): -25.5442 -25.5442 -25.5272 -25.5272 -25.4238 -25.4238 -25.4223 -25.4223 -9.2856 -9.2856 -9.2179 -9.2179 -9.1356 -9.1356 -9.1239 -9.1239 -9.0168 -9.0168 -8.9573 -8.9573 -8.9388 -8.9388 -8.9267 -8.9267 -8.8548 -8.8548 -8.8402 -8.8402 -8.8218 -8.8218 -8.8192 -8.8192 -2.1917 -2.1917 -2.1413 -2.1413 -2.1200 -2.1200 -2.1124 -2.1124 -2.0609 -2.0609 -2.0461 -2.0461 -2.0237 -2.0237 -2.0052 -2.0052 -0.5110 -0.5110 -0.4859 -0.4859 -0.4449 -0.4449 -0.3967 -0.3967 -0.3477 -0.3477 -0.3062 -0.3062 -0.2091 -0.2091 -0.1080 -0.1080 -0.0438 -0.0438 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 7.0693 7.0693 7.7779 7.7779 8.3546 8.3546 8.8814 8.8814 9.0011 9.0011 9.2915 9.2915 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): -25.5446 -25.5446 -25.5270 -25.5270 -25.4241 -25.4241 -25.4218 -25.4218 -9.2849 -9.2849 -9.2199 -9.2199 -9.1386 -9.1386 -9.1057 -9.1057 -9.0217 -9.0217 -8.9657 -8.9657 -8.9429 -8.9429 -8.9158 -8.9158 -8.8572 -8.8572 -8.8331 -8.8331 -8.8247 -8.8247 -8.8221 -8.8221 -2.1897 -2.1897 -2.1451 -2.1451 -2.1174 -2.1174 -2.1118 -2.1118 -2.0621 -2.0621 -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 -0.2708 -0.2708 -0.2371 -0.2371 -0.1168 -0.1168 -0.0469 -0.0469 0.0065 0.0065 0.1122 0.1122 0.1580 0.1580 0.2043 0.2043 1.9197 1.9197 2.0800 2.0800 3.3864 3.3864 5.7389 5.7389 5.8923 5.8923 6.1503 6.1503 6.5880 6.5880 6.7430 6.7430 7.4537 7.4537 8.2651 8.2651 8.5267 8.5267 8.7927 8.7927 9.1794 9.1795 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): -25.5446 -25.5446 -25.5270 -25.5270 -25.4241 -25.4241 -25.4218 -25.4218 -9.2861 -9.2861 -9.2204 -9.2204 -9.1410 -9.1410 -9.1091 -9.1091 -9.0203 -9.0203 -8.9644 -8.9644 -8.9426 -8.9426 -8.9170 -8.9170 -8.8554 -8.8554 -8.8381 -8.8381 -8.8236 -8.8236 -8.8181 -8.8181 -2.1897 -2.1897 -2.1462 -2.1462 -2.1185 -2.1185 -2.1122 -2.1122 -2.0604 -2.0604 -2.0486 -2.0486 -2.0256 -2.0256 -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 -0.1119 -0.1119 -0.0344 -0.0344 0.0032 0.0032 0.1203 0.1203 0.1713 0.1713 0.2658 0.2658 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 7.4568 7.4568 7.9197 7.9197 8.3619 8.3619 8.7692 8.7692 9.4253 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): -25.5445 -25.5445 -25.5270 -25.5270 -25.4244 -25.4244 -25.4215 -25.4215 -9.2861 -9.2861 -9.2184 -9.2184 -9.1345 -9.1345 -9.1193 -9.1193 -9.0204 -9.0204 -8.9617 -8.9617 -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 -2.1178 -2.1178 -2.1104 -2.1104 -2.0597 -2.0597 -2.0484 -2.0484 -2.0266 -2.0266 -1.9953 -1.9953 -0.5439 -0.5439 -0.4668 -0.4668 -0.4358 -0.4358 -0.3937 -0.3937 -0.3575 -0.3575 -0.2694 -0.2694 -0.2378 -0.2378 -0.1098 -0.1098 -0.0271 -0.0271 0.0023 0.0023 0.1167 0.1167 0.1651 0.1651 0.3701 0.3701 1.7671 1.7671 1.9267 1.9267 3.6355 3.6355 5.0973 5.0973 5.6287 5.6287 6.1396 6.1396 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 9.0903 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): -25.5445 -25.5445 -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 -8.9635 -8.9635 -8.9419 -8.9419 -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 -2.1101 -2.1101 -2.0614 -2.0614 -2.0492 -2.0492 -2.0257 -2.0257 -1.9968 -1.9968 -0.5535 -0.5535 -0.4645 -0.4645 -0.4394 -0.4394 -0.3919 -0.3919 -0.3599 -0.3599 -0.2668 -0.2668 -0.2366 -0.2366 -0.1142 -0.1142 -0.0357 -0.0357 0.0063 0.0063 0.1116 0.1116 0.1565 0.1565 0.2729 0.2729 1.8472 1.8472 2.0488 2.0488 3.2976 3.2976 5.5108 5.5108 5.7259 5.7259 6.4744 6.4744 6.6612 6.6612 7.0262 7.0262 7.5602 7.5602 8.0538 8.0538 8.4357 8.4357 8.6257 8.6257 9.1330 9.1330 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): -25.5433 -25.5433 -25.5284 -25.5284 -25.4244 -25.4244 -25.4214 -25.4214 -9.2829 -9.2829 -9.2266 -9.2266 -9.1345 -9.1345 -9.1035 -9.1035 -9.0145 -9.0145 -8.9880 -8.9880 -8.9270 -8.9270 -8.9188 -8.9188 -8.8607 -8.8607 -8.8293 -8.8293 -8.8263 -8.8263 -8.8211 -8.8211 -2.1898 -2.1898 -2.1466 -2.1466 -2.1175 -2.1175 -2.1118 -2.1118 -2.0667 -2.0667 -2.0461 -2.0461 -2.0353 -2.0353 -1.9869 -1.9869 -0.5815 -0.5815 -0.4493 -0.4493 -0.4457 -0.4457 -0.4057 -0.4057 -0.3488 -0.3488 -0.2859 -0.2859 -0.2098 -0.2098 -0.1546 -0.1546 -0.0165 -0.0165 0.0341 0.0341 0.0727 0.0727 0.1325 0.1325 0.2406 0.2406 1.7192 1.7192 2.5591 2.5591 3.1297 3.1297 5.6601 5.6601 5.7297 5.7297 6.4602 6.4602 6.7163 6.7163 6.8764 6.8764 7.4200 7.4200 7.4404 7.4404 8.1100 8.1100 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 -9.2822 -9.2822 -9.2260 -9.2260 -9.1321 -9.1321 -9.1093 -9.1093 -9.0153 -9.0153 -8.9866 -8.9866 -8.9258 -8.9258 -8.9190 -8.9190 -8.8599 -8.8599 -8.8342 -8.8342 -8.8281 -8.8281 -8.8188 -8.8188 -2.1898 -2.1898 -2.1455 -2.1455 -2.1149 -2.1149 -2.1105 -2.1105 -2.0645 -2.0645 -2.0467 -2.0467 -2.0352 -2.0352 -1.9862 -1.9862 -0.5761 -0.5761 -0.4498 -0.4498 -0.4414 -0.4414 -0.4003 -0.4003 -0.3496 -0.3496 -0.2842 -0.2842 -0.2133 -0.2133 -0.1487 -0.1487 -0.0265 -0.0265 0.0592 0.0592 0.0714 0.0714 0.1339 0.1339 0.2601 0.2601 1.8362 1.8362 2.4335 2.4335 3.0613 3.0613 5.2770 5.2770 5.8437 5.8437 6.3539 6.3539 6.6672 6.6672 7.0058 7.0058 7.3261 7.3261 7.7712 7.7712 8.6230 8.6230 8.7706 8.7706 9.1959 9.1960 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 -9.2815 -9.2815 -9.2254 -9.2254 -9.1264 -9.1264 -9.1183 -9.1183 -9.0158 -9.0158 -8.9855 -8.9855 -8.9241 -8.9241 -8.9195 -8.9195 -8.8581 -8.8581 -8.8394 -8.8394 -8.8307 -8.8307 -8.8165 -8.8165 -2.1898 -2.1898 -2.1445 -2.1445 -2.1117 -2.1117 -2.1098 -2.1098 -2.0622 -2.0622 -2.0464 -2.0464 -2.0361 -2.0361 -1.9854 -1.9854 -0.5715 -0.5715 -0.4486 -0.4486 -0.4385 -0.4385 -0.3964 -0.3964 -0.3493 -0.3493 -0.2838 -0.2838 -0.2127 -0.2127 -0.1446 -0.1446 -0.0336 -0.0336 0.0692 0.0692 0.0725 0.0725 0.1336 0.1336 0.3013 0.3013 1.9065 1.9065 2.3945 2.3945 2.9516 2.9516 5.2672 5.2672 5.3895 5.3895 6.3805 6.3805 6.7889 6.7889 7.0141 7.0141 7.6011 7.6011 8.1057 8.1057 8.6333 8.6333 8.7071 8.7071 9.4209 9.4209 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): -25.5430 -25.5430 -25.5286 -25.5286 -25.4242 -25.4242 -25.4218 -25.4218 -9.2811 -9.2811 -9.2261 -9.2261 -9.1349 -9.1349 -9.1133 -9.1133 -9.0119 -9.0119 -8.9762 -8.9762 -8.9337 -8.9337 -8.9186 -8.9186 -8.8577 -8.8577 -8.8344 -8.8344 -8.8249 -8.8249 -8.8227 -8.8227 -2.1888 -2.1888 -2.1448 -2.1448 -2.1183 -2.1183 -2.1126 -2.1126 -2.0643 -2.0643 -2.0512 -2.0512 -2.0249 -2.0249 -1.9982 -1.9982 -0.5473 -0.5473 -0.4689 -0.4689 -0.4399 -0.4399 -0.4007 -0.4007 -0.3539 -0.3539 -0.2703 -0.2703 -0.2354 -0.2354 -0.1239 -0.1239 -0.0330 -0.0330 0.0083 0.0083 0.1195 0.1195 0.1623 0.1623 0.3137 0.3137 1.8009 1.8009 1.9979 1.9979 3.3651 3.3651 5.6778 5.6778 5.9146 5.9146 6.2597 6.2597 6.5024 6.5024 6.8299 6.8299 7.2214 7.2214 8.2132 8.2132 8.5621 8.5621 8.7649 8.7649 9.0990 9.0992 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): -25.5429 -25.5429 -25.5285 -25.5285 -25.4244 -25.4244 -25.4216 -25.4216 -9.2813 -9.2813 -9.2247 -9.2247 -9.1313 -9.1313 -9.1199 -9.1199 -9.0127 -9.0127 -8.9744 -8.9744 -8.9334 -8.9334 -8.9177 -8.9177 -8.8592 -8.8592 -8.8378 -8.8378 -8.8268 -8.8268 -8.8201 -8.8201 -2.1886 -2.1886 -2.1441 -2.1441 -2.1161 -2.1161 -2.1112 -2.1112 -2.0619 -2.0619 -2.0506 -2.0506 -2.0254 -2.0254 -1.9976 -1.9976 -0.5431 -0.5431 -0.4663 -0.4663 -0.4385 -0.4385 -0.3950 -0.3950 -0.3576 -0.3576 -0.2669 -0.2669 -0.2355 -0.2355 -0.1214 -0.1214 -0.0309 -0.0309 0.0037 0.0037 0.1166 0.1166 0.1570 0.1570 0.3681 0.3681 1.8986 1.8986 1.9783 1.9783 3.1710 3.1710 5.2684 5.2684 5.5916 5.5916 6.5723 6.5723 6.8111 6.8111 7.1357 7.1357 7.7141 7.7141 8.1690 8.1690 8.2943 8.2943 8.6986 8.6986 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): -25.5429 -25.5429 -25.5285 -25.5285 -25.4244 -25.4244 -25.4216 -25.4216 -9.2829 -9.2829 -9.2252 -9.2252 -9.1360 -9.1360 -9.1212 -9.1212 -9.0120 -9.0120 -8.9714 -8.9714 -8.9356 -8.9356 -8.9190 -8.9190 -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 -2.1110 -2.1110 -2.0606 -2.0606 -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 -0.1165 -0.1165 -0.0258 -0.0258 0.0013 0.0013 0.1178 0.1178 0.1595 0.1595 0.4134 0.4134 1.9482 1.9482 2.0190 2.0190 3.3631 3.3631 4.6812 4.6812 5.4764 5.4764 6.1002 6.1002 6.6512 6.6512 7.0780 7.0780 7.8630 7.8630 8.2401 8.2401 8.7966 8.7966 9.1891 9.1891 9.4403 9.4403 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): -25.5430 -25.5430 -25.5285 -25.5285 -25.4241 -25.4241 -25.4218 -25.4218 -9.2827 -9.2827 -9.2267 -9.2267 -9.1386 -9.1386 -9.1156 -9.1156 -9.0110 -9.0110 -8.9733 -8.9733 -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 -2.1172 -2.1172 -2.1126 -2.1126 -2.0630 -2.0630 -2.0502 -2.0502 -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 -0.1185 -0.1185 -0.0268 -0.0268 0.0060 0.0060 0.1216 0.1216 0.1661 0.1661 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 9.5617 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): -25.5426 -25.5426 -25.5287 -25.5287 -25.4239 -25.4239 -25.4223 -25.4223 -9.2806 -9.2806 -9.2238 -9.2238 -9.1298 -9.1298 -9.1281 -9.1281 -9.0073 -9.0073 -8.9680 -8.9680 -8.9304 -8.9304 -8.9271 -8.9271 -8.8555 -8.8555 -8.8425 -8.8425 -8.8227 -8.8227 -8.8218 -8.8218 -2.1875 -2.1875 -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 -0.5079 -0.5079 -0.4869 -0.4869 -0.4429 -0.4429 -0.4051 -0.4051 -0.3355 -0.3355 -0.3100 -0.3100 -0.2047 -0.2047 -0.1257 -0.1257 -0.0425 -0.0425 0.0337 0.0337 0.1146 0.1146 0.1361 0.1361 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 7.8199 7.8199 7.9969 7.9969 8.6952 8.6952 9.0438 9.0438 9.3267 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 -25.5287 -25.5287 -25.4238 -25.4238 -25.4224 -25.4224 -9.2818 -9.2818 -9.2252 -9.2252 -9.1373 -9.1373 -9.1265 -9.1265 -9.0063 -9.0063 -8.9647 -8.9647 -8.9341 -8.9341 -8.9274 -8.9274 -8.8531 -8.8531 -8.8429 -8.8429 -8.8223 -8.8223 -8.8194 -8.8194 -2.1904 -2.1904 -2.1431 -2.1431 -2.1179 -2.1179 -2.1147 -2.1147 -2.0614 -2.0614 -2.0459 -2.0459 -2.0240 -2.0240 -2.0076 -2.0076 -0.5089 -0.5089 -0.4870 -0.4870 -0.4438 -0.4438 -0.4020 -0.4020 -0.3410 -0.3410 -0.3065 -0.3065 -0.2107 -0.2107 -0.1131 -0.1131 -0.0455 -0.0455 0.0297 0.0297 0.1196 0.1196 0.1366 0.1366 0.6042 0.6042 1.4639 1.4639 2.0437 2.0437 3.6206 3.6206 4.8889 4.8889 5.4464 5.4464 5.8414 5.8414 6.7334 6.7334 7.1480 7.1480 7.8685 7.8685 8.6923 8.6923 8.8495 8.8495 9.2462 9.2462 9.3184 9.3185 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): -25.5427 -25.5427 -25.5287 -25.5287 -25.4236 -25.4236 -25.4225 -25.4225 -9.2829 -9.2829 -9.2268 -9.2268 -9.1411 -9.1411 -9.1284 -9.1284 -9.0049 -9.0049 -8.9617 -8.9617 -8.9350 -8.9350 -8.9305 -8.9305 -8.8480 -8.8480 -8.8466 -8.8466 -8.8206 -8.8206 -8.8178 -8.8178 -2.1931 -2.1931 -2.1431 -2.1431 -2.1188 -2.1188 -2.1130 -2.1130 -2.0605 -2.0605 -2.0461 -2.0461 -2.0226 -2.0226 -2.0077 -2.0077 -0.5097 -0.5097 -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 -0.0492 -0.0492 0.0273 0.0273 0.1211 0.1211 0.1387 0.1387 0.6443 0.6443 1.5468 1.5468 2.0862 2.0862 3.7667 3.7667 4.7729 4.7729 4.9553 4.9553 5.4513 5.4513 6.3998 6.3998 7.8432 7.8432 7.9115 7.9115 8.6943 8.6943 9.1252 9.1252 9.3389 9.3390 9.5698 9.5699 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 6.0712 ev ! total energy = -633.91731388 Ry Harris-Foulkes estimate = -633.91731387 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.65345747 Ry hartree contribution = 153.69128862 Ry xc contribution = -172.71015189 Ry ewald contribution = -397.24488629 Ry smearing contrib. (-TS) = -0.00010686 Ry convergence has been achieved in 11 iterations Writing output data file KHg.save init_run : 25.35s CPU 33.52s WALL ( 1 calls) electrons : 626.87s CPU 637.48s WALL ( 1 calls) Called by init_run: wfcinit : 14.67s CPU 16.06s WALL ( 1 calls) potinit : 0.49s CPU 1.81s WALL ( 1 calls) Called by electrons: c_bands : 542.75s CPU 551.02s WALL ( 12 calls) sum_band : 68.16s CPU 68.69s WALL ( 12 calls) v_of_rho : 0.40s CPU 1.13s WALL ( 12 calls) v_h : 0.07s CPU 0.08s WALL ( 12 calls) v_xc : 0.33s CPU 0.76s WALL ( 12 calls) newd : 16.40s CPU 16.67s WALL ( 12 calls) mix_rho : 0.33s CPU 1.19s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.94s WALL ( 900 calls) cegterg : 525.48s CPU 533.54s WALL ( 432 calls) Called by sum_band: sum_band:bec : 6.58s CPU 6.77s WALL ( 432 calls) addusdens : 7.89s CPU 7.91s WALL ( 12 calls) Called by *egterg: h_psi : 266.49s CPU 269.13s WALL ( 2035 calls) s_psi : 35.43s CPU 35.47s WALL ( 2035 calls) g_psi : 0.46s CPU 0.46s WALL ( 1567 calls) cdiaghg : 152.65s CPU 152.57s WALL ( 1963 calls) cegterg:over : 37.40s CPU 37.28s WALL ( 1567 calls) cegterg:upda : 14.09s CPU 14.34s WALL ( 1567 calls) cegterg:last : 6.21s CPU 6.28s WALL ( 437 calls) Called by h_psi: h_psi:vloc : 201.43s CPU 202.71s WALL ( 2035 calls) h_psi:vnl : 64.56s CPU 65.76s WALL ( 2035 calls) add_vuspsi : 27.72s CPU 28.73s WALL ( 2035 calls) General routines calbec : 49.30s CPU 49.36s WALL ( 2467 calls) fft : 0.93s CPU 1.87s WALL ( 366 calls) ffts : 0.07s CPU 0.07s WALL ( 96 calls) fftw : 219.90s CPU 220.10s WALL ( 590368 calls) interpolate : 0.24s CPU 0.27s WALL ( 96 calls) Parallel routines fft_scatter : 131.41s CPU 130.13s WALL ( 590830 calls) PWSCF : 11m 8.53s CPU 11m51.28s WALL This run was terminated on: 20:34:23 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=