Program PWSCF v.5.1.1 starts on 21Jul2015 at 5:43: 2 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 27 14 5 633 242 49 Max 28 15 6 638 263 53 Sum 1337 719 247 30487 12123 2441 bravais-lattice index = 14 lattice parameter (alat) = 8.9181 a.u. unit-cell volume = 308.1169 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 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)= 8.918136 celldm(2)= 1.000000 celldm(3)= 0.668323 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.759943 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.759943 0.649990 0.000000 ) a(3) = ( 0.000000 0.000000 0.668323 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.169160 -0.000000 ) b(2) = ( 0.000000 1.538485 -0.000000 ) b(3) = ( 0.000000 0.000000 1.496282 ) PseudoPot. # 1 for Ta read from file: /home/autes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) B 3.00 10.81100 B( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3341615 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3341615 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 170 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1870353), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3740706), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.5611059), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.7481412), wk = 0.0019531 k( 6) = ( 0.0000000 0.1923106 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1923106 0.1870353), wk = 0.0078125 k( 8) = ( 0.0000000 0.1923106 0.3740706), wk = 0.0078125 k( 9) = ( 0.0000000 0.1923106 0.5611059), wk = 0.0078125 k( 10) = ( 0.0000000 0.1923106 -0.7481412), wk = 0.0039062 k( 11) = ( 0.0000000 0.3846212 -0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.3846212 0.1870353), wk = 0.0078125 k( 13) = ( 0.0000000 0.3846212 0.3740706), wk = 0.0078125 k( 14) = ( 0.0000000 0.3846212 0.5611059), wk = 0.0078125 k( 15) = ( 0.0000000 0.3846212 -0.7481412), wk = 0.0039062 k( 16) = ( 0.0000000 0.5769318 -0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.5769318 0.1870353), wk = 0.0078125 k( 18) = ( 0.0000000 0.5769318 0.3740706), wk = 0.0078125 k( 19) = ( 0.0000000 0.5769318 0.5611059), wk = 0.0078125 k( 20) = ( 0.0000000 0.5769318 -0.7481412), wk = 0.0039062 k( 21) = ( 0.0000000 -0.7692425 0.0000000), wk = 0.0019531 k( 22) = ( 0.0000000 -0.7692425 0.1870353), wk = 0.0039062 k( 23) = ( 0.0000000 -0.7692425 0.3740706), wk = 0.0039062 k( 24) = ( 0.0000000 -0.7692425 0.5611059), wk = 0.0039062 k( 25) = ( 0.0000000 -0.7692425 -0.7481412), wk = 0.0019531 k( 26) = ( 0.1250000 0.1461450 -0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 0.1461450 0.1870353), wk = 0.0078125 k( 28) = ( 0.1250000 0.1461450 0.3740706), wk = 0.0078125 k( 29) = ( 0.1250000 0.1461450 0.5611059), wk = 0.0078125 k( 30) = ( 0.1250000 0.1461450 -0.7481412), wk = 0.0039062 k( 31) = ( 0.1250000 0.3384557 -0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.3384557 0.1870353), wk = 0.0078125 k( 33) = ( 0.1250000 0.3384557 0.3740706), wk = 0.0078125 k( 34) = ( 0.1250000 0.3384557 0.5611059), wk = 0.0078125 k( 35) = ( 0.1250000 0.3384557 -0.7481412), wk = 0.0039062 k( 36) = ( 0.1250000 0.5307663 -0.0000000), wk = 0.0039062 k( 37) = ( 0.1250000 0.5307663 0.1870353), wk = 0.0078125 k( 38) = ( 0.1250000 0.5307663 0.3740706), wk = 0.0078125 k( 39) = ( 0.1250000 0.5307663 0.5611059), wk = 0.0078125 k( 40) = ( 0.1250000 0.5307663 -0.7481412), wk = 0.0039062 k( 41) = ( 0.1250000 0.7230769 -0.0000000), wk = 0.0039062 k( 42) = ( 0.1250000 0.7230769 0.1870353), wk = 0.0078125 k( 43) = ( 0.1250000 0.7230769 0.3740706), wk = 0.0078125 k( 44) = ( 0.1250000 0.7230769 0.5611059), wk = 0.0078125 k( 45) = ( 0.1250000 0.7230769 -0.7481412), wk = 0.0039062 k( 46) = ( 0.1250000 -0.6230974 0.0000000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.6230974 0.1870353), wk = 0.0078125 k( 48) = ( 0.1250000 -0.6230974 0.3740706), wk = 0.0078125 k( 49) = ( 0.1250000 -0.6230974 0.5611059), wk = 0.0078125 k( 50) = ( 0.1250000 -0.6230974 -0.7481412), wk = 0.0039062 k( 51) = ( 0.1250000 -0.4307868 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.4307868 0.1870353), wk = 0.0078125 k( 53) = ( 0.1250000 -0.4307868 0.3740706), wk = 0.0078125 k( 54) = ( 0.1250000 -0.4307868 0.5611059), wk = 0.0078125 k( 55) = ( 0.1250000 -0.4307868 -0.7481412), wk = 0.0039062 k( 56) = ( 0.1250000 -0.2384762 0.0000000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.2384762 0.1870353), wk = 0.0078125 k( 58) = ( 0.1250000 -0.2384762 0.3740706), wk = 0.0078125 k( 59) = ( 0.1250000 -0.2384762 0.5611059), wk = 0.0078125 k( 60) = ( 0.1250000 -0.2384762 -0.7481412), wk = 0.0039062 k( 61) = ( 0.1250000 -0.0461656 -0.0000000), wk = 0.0039062 k( 62) = ( 0.1250000 -0.0461656 0.1870353), wk = 0.0078125 k( 63) = ( 0.1250000 -0.0461656 0.3740706), wk = 0.0078125 k( 64) = ( 0.1250000 -0.0461656 0.5611059), wk = 0.0078125 k( 65) = ( 0.1250000 -0.0461656 -0.7481412), wk = 0.0039062 k( 66) = ( 0.2500000 0.2922901 -0.0000000), wk = 0.0039062 k( 67) = ( 0.2500000 0.2922901 0.1870353), wk = 0.0078125 k( 68) = ( 0.2500000 0.2922901 0.3740706), wk = 0.0078125 k( 69) = ( 0.2500000 0.2922901 0.5611059), wk = 0.0078125 k( 70) = ( 0.2500000 0.2922901 -0.7481412), wk = 0.0039062 k( 71) = ( 0.2500000 0.4846007 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.4846007 0.1870353), wk = 0.0078125 k( 73) = ( 0.2500000 0.4846007 0.3740706), wk = 0.0078125 k( 74) = ( 0.2500000 0.4846007 0.5611059), wk = 0.0078125 k( 75) = ( 0.2500000 0.4846007 -0.7481412), wk = 0.0039062 k( 76) = ( 0.2500000 0.6769113 -0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 0.6769113 0.1870353), wk = 0.0078125 k( 78) = ( 0.2500000 0.6769113 0.3740706), wk = 0.0078125 k( 79) = ( 0.2500000 0.6769113 0.5611059), wk = 0.0078125 k( 80) = ( 0.2500000 0.6769113 -0.7481412), wk = 0.0039062 k( 81) = ( 0.2500000 0.8692219 -0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 0.8692219 0.1870353), wk = 0.0078125 k( 83) = ( 0.2500000 0.8692219 0.3740706), wk = 0.0078125 k( 84) = ( 0.2500000 0.8692219 0.5611059), wk = 0.0078125 k( 85) = ( 0.2500000 0.8692219 -0.7481412), wk = 0.0039062 k( 86) = ( 0.2500000 -0.4769524 0.0000000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.4769524 0.1870353), wk = 0.0078125 k( 88) = ( 0.2500000 -0.4769524 0.3740706), wk = 0.0078125 k( 89) = ( 0.2500000 -0.4769524 0.5611059), wk = 0.0078125 k( 90) = ( 0.2500000 -0.4769524 -0.7481412), wk = 0.0039062 k( 91) = ( 0.2500000 -0.2846418 0.0000000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.2846418 0.1870353), wk = 0.0078125 k( 93) = ( 0.2500000 -0.2846418 0.3740706), wk = 0.0078125 k( 94) = ( 0.2500000 -0.2846418 0.5611059), wk = 0.0078125 k( 95) = ( 0.2500000 -0.2846418 -0.7481412), wk = 0.0039062 k( 96) = ( 0.2500000 -0.0923311 -0.0000000), wk = 0.0039062 k( 97) = ( 0.2500000 -0.0923311 0.1870353), wk = 0.0078125 k( 98) = ( 0.2500000 -0.0923311 0.3740706), wk = 0.0078125 k( 99) = ( 0.2500000 -0.0923311 0.5611059), wk = 0.0078125 k( 100) = ( 0.2500000 -0.0923311 -0.7481412), wk = 0.0039062 k( 101) = ( 0.2500000 0.0999795 -0.0000000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0999795 0.1870353), wk = 0.0078125 k( 103) = ( 0.2500000 0.0999795 0.3740706), wk = 0.0078125 k( 104) = ( 0.2500000 0.0999795 0.5611059), wk = 0.0078125 k( 105) = ( 0.2500000 0.0999795 -0.7481412), wk = 0.0039062 k( 106) = ( 0.3750000 0.4384351 -0.0000000), wk = 0.0039062 k( 107) = ( 0.3750000 0.4384351 0.1870353), wk = 0.0078125 k( 108) = ( 0.3750000 0.4384351 0.3740706), wk = 0.0078125 k( 109) = ( 0.3750000 0.4384351 0.5611059), wk = 0.0078125 k( 110) = ( 0.3750000 0.4384351 -0.7481412), wk = 0.0039062 k( 111) = ( 0.3750000 0.6307457 -0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 0.6307457 0.1870353), wk = 0.0078125 k( 113) = ( 0.3750000 0.6307457 0.3740706), wk = 0.0078125 k( 114) = ( 0.3750000 0.6307457 0.5611059), wk = 0.0078125 k( 115) = ( 0.3750000 0.6307457 -0.7481412), wk = 0.0039062 k( 116) = ( 0.3750000 0.8230564 -0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 0.8230564 0.1870353), wk = 0.0078125 k( 118) = ( 0.3750000 0.8230564 0.3740706), wk = 0.0078125 k( 119) = ( 0.3750000 0.8230564 0.5611059), wk = 0.0078125 k( 120) = ( 0.3750000 0.8230564 -0.7481412), wk = 0.0039062 k( 121) = ( 0.3750000 1.0153670 -0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 1.0153670 0.1870353), wk = 0.0078125 k( 123) = ( 0.3750000 1.0153670 0.3740706), wk = 0.0078125 k( 124) = ( 0.3750000 1.0153670 0.5611059), wk = 0.0078125 k( 125) = ( 0.3750000 1.0153670 -0.7481412), wk = 0.0039062 k( 126) = ( 0.3750000 -0.3308073 0.0000000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.3308073 0.1870353), wk = 0.0078125 k( 128) = ( 0.3750000 -0.3308073 0.3740706), wk = 0.0078125 k( 129) = ( 0.3750000 -0.3308073 0.5611059), wk = 0.0078125 k( 130) = ( 0.3750000 -0.3308073 -0.7481412), wk = 0.0039062 k( 131) = ( 0.3750000 -0.1384967 -0.0000000), wk = 0.0039062 k( 132) = ( 0.3750000 -0.1384967 0.1870353), wk = 0.0078125 k( 133) = ( 0.3750000 -0.1384967 0.3740706), wk = 0.0078125 k( 134) = ( 0.3750000 -0.1384967 0.5611059), wk = 0.0078125 k( 135) = ( 0.3750000 -0.1384967 -0.7481412), wk = 0.0039062 k( 136) = ( 0.3750000 0.0538139 -0.0000000), wk = 0.0039062 k( 137) = ( 0.3750000 0.0538139 0.1870353), wk = 0.0078125 k( 138) = ( 0.3750000 0.0538139 0.3740706), wk = 0.0078125 k( 139) = ( 0.3750000 0.0538139 0.5611059), wk = 0.0078125 k( 140) = ( 0.3750000 0.0538139 -0.7481412), wk = 0.0039062 k( 141) = ( 0.3750000 0.2461245 -0.0000000), wk = 0.0039062 k( 142) = ( 0.3750000 0.2461245 0.1870353), wk = 0.0078125 k( 143) = ( 0.3750000 0.2461245 0.3740706), wk = 0.0078125 k( 144) = ( 0.3750000 0.2461245 0.5611059), wk = 0.0078125 k( 145) = ( 0.3750000 0.2461245 -0.7481412), wk = 0.0039062 k( 146) = ( -0.5000000 -0.5845802 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 -0.5845802 0.1870353), wk = 0.0039062 k( 148) = ( -0.5000000 -0.5845802 0.3740706), wk = 0.0039062 k( 149) = ( -0.5000000 -0.5845802 0.5611059), wk = 0.0039062 k( 150) = ( -0.5000000 -0.5845802 -0.7481412), wk = 0.0019531 k( 151) = ( -0.5000000 -0.3922695 0.0000000), wk = 0.0039062 k( 152) = ( -0.5000000 -0.3922695 0.1870353), wk = 0.0078125 k( 153) = ( -0.5000000 -0.3922695 0.3740706), wk = 0.0078125 k( 154) = ( -0.5000000 -0.3922695 0.5611059), wk = 0.0078125 k( 155) = ( -0.5000000 -0.3922695 -0.7481412), wk = 0.0039062 k( 156) = ( -0.5000000 -0.1999589 0.0000000), wk = 0.0039062 k( 157) = ( -0.5000000 -0.1999589 0.1870353), wk = 0.0078125 k( 158) = ( -0.5000000 -0.1999589 0.3740706), wk = 0.0078125 k( 159) = ( -0.5000000 -0.1999589 0.5611059), wk = 0.0078125 k( 160) = ( -0.5000000 -0.1999589 -0.7481412), wk = 0.0039062 k( 161) = ( -0.5000000 -0.0076483 0.0000000), wk = 0.0039062 k( 162) = ( -0.5000000 -0.0076483 0.1870353), wk = 0.0078125 k( 163) = ( -0.5000000 -0.0076483 0.3740706), wk = 0.0078125 k( 164) = ( -0.5000000 -0.0076483 0.5611059), wk = 0.0078125 k( 165) = ( -0.5000000 -0.0076483 -0.7481412), wk = 0.0039062 k( 166) = ( -0.5000000 -1.3538226 0.0000000), wk = 0.0019531 k( 167) = ( -0.5000000 -1.3538226 0.1870353), wk = 0.0039062 k( 168) = ( -0.5000000 -1.3538226 0.3740706), wk = 0.0039062 k( 169) = ( -0.5000000 -1.3538226 0.5611059), wk = 0.0039062 k( 170) = ( -0.5000000 -1.3538226 -0.7481412), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0078125 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0078125 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0078125 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0078125 k( 13) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 k( 14) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0078125 k( 15) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 16) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0078125 k( 18) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0078125 k( 19) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0078125 k( 20) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 22) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 23) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 24) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 25) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 26) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0078125 k( 28) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0078125 k( 29) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0078125 k( 30) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 31) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0078125 k( 33) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0078125 k( 34) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0078125 k( 35) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 37) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0078125 k( 38) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0078125 k( 39) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0078125 k( 40) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 41) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 42) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0078125 k( 43) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0078125 k( 44) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0078125 k( 45) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 46) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0078125 k( 49) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0078125 k( 50) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 51) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0078125 k( 53) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0078125 k( 54) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0078125 k( 55) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0078125 k( 58) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0078125 k( 59) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0078125 k( 60) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 61) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062 k( 62) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0078125 k( 63) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0078125 k( 64) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0078125 k( 65) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 66) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039062 k( 67) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0078125 k( 68) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0078125 k( 69) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0078125 k( 70) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 71) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0078125 k( 73) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0078125 k( 74) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0078125 k( 75) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 76) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0078125 k( 78) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 79) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0078125 k( 80) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 81) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0078125 k( 83) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0078125 k( 84) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0078125 k( 85) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 86) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0078125 k( 88) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0078125 k( 89) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0078125 k( 90) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 91) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0078125 k( 93) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0078125 k( 94) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0078125 k( 95) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0039062 k( 97) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0078125 k( 98) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0078125 k( 99) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0078125 k( 100) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 101) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0039062 k( 102) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0078125 k( 103) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0078125 k( 104) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0078125 k( 105) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 106) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0039062 k( 107) = ( 0.3750000 0.0000000 0.1250000), wk = 0.0078125 k( 108) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0078125 k( 109) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0078125 k( 110) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0039062 k( 111) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0078125 k( 113) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0078125 k( 114) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0078125 k( 115) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 116) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0078125 k( 118) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0078125 k( 119) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0078125 k( 120) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 121) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0078125 k( 123) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0078125 k( 124) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0078125 k( 125) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 126) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0078125 k( 128) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0078125 k( 129) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0078125 k( 130) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 131) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 132) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0078125 k( 133) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0078125 k( 134) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0078125 k( 135) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0039062 k( 137) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0078125 k( 138) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0078125 k( 139) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0078125 k( 140) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 141) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 142) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0078125 k( 143) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0078125 k( 144) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0078125 k( 145) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 146) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 148) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 149) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 150) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 151) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 152) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0078125 k( 153) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0078125 k( 154) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0078125 k( 155) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 156) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0039062 k( 157) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0078125 k( 158) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0078125 k( 159) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0078125 k( 160) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 161) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 162) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0078125 k( 163) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0078125 k( 164) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0078125 k( 165) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 166) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 167) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 168) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 169) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 170) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 30487 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 12123 G-vectors FFT dimensions: ( 40, 40, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 68, 40) NL pseudopotentials 0.05 Mb ( 34, 96) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.00 Mb ( 636) G-vector shells 0.00 Mb ( 321) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 68, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.36 Mb ( 2916, 8) Initial potential from superposition of free atoms starting charge 31.99778, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 44.1 secs per-process dynamical memory: 37.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 63.7 secs total energy = -294.01225607 Ry Harris-Foulkes estimate = -294.21406485 Ry estimated scf accuracy < 0.46848174 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 2.2 total cpu time spent up to now is 82.2 secs total energy = -294.07649327 Ry Harris-Foulkes estimate = -294.08499252 Ry estimated scf accuracy < 0.02906462 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.08E-05, avg # of iterations = 3.4 total cpu time spent up to now is 103.6 secs total energy = -294.07959508 Ry Harris-Foulkes estimate = -294.08017558 Ry estimated scf accuracy < 0.00529688 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 3.1 total cpu time spent up to now is 126.0 secs total energy = -294.08016991 Ry Harris-Foulkes estimate = -294.08007354 Ry estimated scf accuracy < 0.00114410 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 3.1 total cpu time spent up to now is 147.7 secs total energy = -294.08022527 Ry Harris-Foulkes estimate = -294.08027220 Ry estimated scf accuracy < 0.00009486 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 2.9 total cpu time spent up to now is 170.6 secs total energy = -294.08024863 Ry Harris-Foulkes estimate = -294.08026005 Ry estimated scf accuracy < 0.00002789 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.72E-08, avg # of iterations = 2.6 total cpu time spent up to now is 192.4 secs total energy = -294.08025488 Ry Harris-Foulkes estimate = -294.08025490 Ry estimated scf accuracy < 0.00000063 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 2.8 total cpu time spent up to now is 215.3 secs total energy = -294.08025517 Ry Harris-Foulkes estimate = -294.08025510 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 235.4 secs total energy = -294.08025521 Ry Harris-Foulkes estimate = -294.08025519 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 258.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1527 PWs) bands (ev): -49.0454 -49.0454 -48.9417 -48.9417 -22.0204 -22.0204 -21.7273 -21.7273 -13.6368 -13.6368 -13.2944 -13.2944 -12.9591 -12.9591 -12.8231 -12.8231 5.9323 5.9323 11.1327 11.1327 14.6434 14.6434 14.8512 14.8512 15.2800 15.2800 15.5628 15.5628 17.4160 17.4160 18.9231 18.9231 19.5085 19.5085 20.5367 20.5367 21.4116 21.4116 21.7099 21.7099 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 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 0.1870 ( 1541 PWs) bands (ev): -49.0394 -49.0394 -48.9436 -48.9436 -22.0170 -22.0170 -21.7466 -21.7466 -13.6155 -13.6155 -13.3132 -13.3132 -12.9792 -12.9792 -12.8811 -12.8811 6.1887 6.1887 11.3690 11.3690 14.0141 14.0141 14.8901 14.8901 15.1575 15.1575 15.9648 15.9648 17.1641 17.1641 18.2713 18.2713 19.4139 19.4139 20.7406 20.7406 21.2708 21.2708 21.5752 21.5752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3741 ( 1527 PWs) bands (ev): -49.0229 -49.0229 -48.9495 -48.9495 -22.0038 -22.0038 -21.7972 -21.7972 -13.5651 -13.5651 -13.3393 -13.3393 -13.0734 -13.0734 -12.9866 -12.9866 6.9097 6.9097 11.8433 11.8433 12.7521 12.7521 14.9198 14.9198 15.3546 15.3546 16.3534 16.3534 16.4242 16.4242 16.9375 16.9375 19.7435 19.7435 21.3044 21.3044 21.4613 21.4613 21.8669 21.8669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5611 ( 1518 PWs) bands (ev): -49.0007 -49.0007 -48.9611 -48.9611 -21.9754 -21.9754 -21.8636 -21.8636 -13.5110 -13.5110 -13.3456 -13.3456 -13.2032 -13.2032 -13.0732 -13.0732 7.9883 7.9883 10.7991 10.7991 13.1356 13.1356 14.8297 14.8297 15.2549 15.2549 15.7532 15.7532 15.9519 15.9519 16.3710 16.3710 21.1156 21.1156 21.9524 21.9524 22.1079 22.1079 22.4161 22.4161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7481 ( 1516 PWs) bands (ev): -48.9787 -48.9787 -48.9787 -48.9787 -21.9275 -21.9275 -21.9275 -21.9275 -13.4342 -13.4342 -13.4342 -13.4342 -13.1663 -13.1663 -13.1663 -13.1663 9.3187 9.3187 9.3187 9.3187 14.1647 14.1647 14.1647 14.1647 15.0852 15.0852 15.0852 15.0852 16.1854 16.1854 16.1854 16.1854 22.4379 22.4379 22.4379 22.4379 22.7759 22.7759 22.7759 22.7759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1923-0.0000 ( 1527 PWs) bands (ev): -49.0404 -49.0404 -48.9440 -48.9440 -22.0156 -22.0156 -21.7445 -21.7445 -13.6243 -13.6243 -13.3127 -13.3127 -13.0004 -13.0004 -12.8315 -12.8315 6.2156 6.2156 11.3243 11.3243 13.4684 13.4684 15.0105 15.0105 15.4910 15.4910 16.1333 16.1333 17.8813 17.8813 18.5436 18.5436 18.8537 18.8537 19.7269 19.7269 21.0450 21.0450 22.5086 22.5086 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1923 0.1870 ( 1527 PWs) bands (ev): -49.0345 -49.0345 -48.9456 -48.9456 -22.0129 -22.0129 -21.7624 -21.7624 -13.6049 -13.6049 -13.3294 -13.3294 -13.0274 -13.0274 -12.8807 -12.8807 6.4554 6.4554 11.5487 11.5487 13.6196 13.6196 14.2180 14.2180 15.7521 15.7521 15.9951 15.9951 17.5399 17.5399 17.7894 17.7894 19.2158 19.2158 20.0938 20.0938 21.3611 21.3611 21.8853 21.8853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1923 0.3741 ( 1522 PWs) bands (ev): -49.0189 -49.0189 -48.9507 -48.9507 -22.0019 -22.0019 -21.8105 -21.8105 -13.5616 -13.5616 -13.3494 -13.3494 -13.1248 -13.1248 -12.9792 -12.9792 7.1273 7.1273 11.8938 11.8938 12.8918 12.8918 14.1870 14.1870 15.6776 15.6776 16.1069 16.1069 16.5337 16.5337 16.7575 16.7575 19.9983 19.9983 20.8450 20.8450 21.6569 21.6569 22.1257 22.1257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1923 0.5611 ( 1522 PWs) bands (ev): -48.9980 -48.9980 -48.9611 -48.9611 -21.9767 -21.9767 -21.8734 -21.8734 -13.5210 -13.5210 -13.3464 -13.3464 -13.2417 -13.2417 -13.0719 -13.0719 8.1289 8.1289 10.7797 10.7797 13.3145 13.3145 14.6352 14.6352 15.3423 15.3423 15.5753 15.5753 15.8119 15.8119 16.3525 16.3525 21.2504 21.2504 21.7363 21.7363 22.3445 22.3445 22.6611 22.6611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1923-0.7481 ( 1534 PWs) bands (ev): -48.9774 -48.9774 -48.9774 -48.9774 -21.9340 -21.9340 -21.9324 -21.9324 -13.4811 -13.4811 -13.4089 -13.4089 -13.2196 -13.2196 -13.1390 -13.1390 9.3452 9.3452 9.3980 9.3980 14.2327 14.2327 14.2753 14.2753 15.0524 15.0524 15.0909 15.0909 16.0307 16.0307 16.0597 16.0597 22.2147 22.2147 22.3066 22.3066 22.8654 22.8654 22.9096 22.9096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3846-0.0000 ( 1515 PWs) bands (ev): -49.0267 -49.0267 -48.9511 -48.9511 -22.0006 -22.0006 -21.7892 -21.7892 -13.6005 -13.6005 -13.3543 -13.3543 -13.0857 -13.0857 -12.8581 -12.8581 6.9484 6.9484 11.5612 11.5612 12.6517 12.6517 15.1275 15.1275 15.2216 15.2216 16.2948 16.2948 17.9727 17.9727 18.1157 18.1157 18.9525 18.9525 19.4317 19.4317 20.3022 20.3022 21.8838 21.8838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3846 0.1870 ( 1523 PWs) bands (ev): -49.0216 -49.0216 -48.9518 -48.9518 -22.0000 -22.0000 -21.8047 -21.8047 -13.5890 -13.5890 -13.3606 -13.3606 -13.1225 -13.1225 -12.8973 -12.8973 7.1404 7.1404 11.7858 11.7858 12.8256 12.8256 14.3307 14.3307 15.3095 15.3095 16.0891 16.0891 17.3485 17.3485 17.8473 17.8473 18.9911 18.9911 20.0605 20.0605 21.1430 21.1430 22.2087 22.2087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3846 0.3741 ( 1516 PWs) bands (ev): -49.0082 -49.0082 -48.9547 -48.9547 -21.9948 -21.9948 -21.8455 -21.8455 -13.5693 -13.5693 -13.3546 -13.3546 -13.2261 -13.2261 -12.9846 -12.9846 7.6751 7.6751 11.9008 11.9008 12.9497 12.9497 13.7683 13.7683 15.4022 15.4022 15.7436 15.7436 16.4257 16.4257 16.8567 16.8567 20.1093 20.1093 21.0985 21.0985 21.8056 21.8056 22.6120 22.6120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3846 0.5611 ( 1524 PWs) bands (ev): -48.9907 -48.9907 -48.9618 -48.9618 -21.9788 -21.9788 -21.8983 -21.8983 -13.5539 -13.5539 -13.3676 -13.3676 -13.2938 -13.2938 -13.0791 -13.0791 8.4776 8.4776 10.7339 10.7339 13.5776 13.5776 14.3175 14.3175 14.8486 14.8486 15.3961 15.3961 16.0347 16.0347 16.4480 16.4480 21.2199 21.2199 22.1494 22.1494 22.3990 22.3990 22.7272 22.7272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3846-0.7481 ( 1528 PWs) bands (ev): -48.9741 -48.9741 -48.9741 -48.9741 -21.9474 -21.9474 -21.9452 -21.9452 -13.5314 -13.5314 -13.4433 -13.4433 -13.2420 -13.2420 -13.1422 -13.1422 9.4741 9.4741 9.5379 9.5379 14.1315 14.1315 14.3209 14.3209 14.8411 14.8411 14.9987 14.9987 16.1160 16.1160 16.1769 16.1769 21.9440 21.9440 21.9730 21.9730 23.0365 23.0365 23.1326 23.1326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5769-0.0000 ( 1527 PWs) bands (ev): -49.0088 -49.0088 -48.9624 -48.9624 -21.9751 -21.9751 -21.8454 -21.8454 -13.5831 -13.5831 -13.4148 -13.4148 -13.1244 -13.1244 -12.9017 -12.9017 7.7575 7.7575 11.2299 11.2299 13.1802 13.1802 14.6416 14.6416 14.7276 14.7276 16.1309 16.1309 17.5857 17.5857 17.7421 17.7421 19.3941 19.3941 19.5261 19.5261 21.1397 21.1397 21.9693 21.9694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5769 0.1870 ( 1519 PWs) bands (ev): -49.0048 -49.0048 -48.9620 -48.9620 -21.9771 -21.9771 -21.8573 -21.8573 -13.5864 -13.5864 -13.4022 -13.4022 -13.1706 -13.1706 -12.9323 -12.9323 7.8886 7.8886 11.4776 11.4776 13.1996 13.1996 14.0776 14.0776 14.9771 14.9771 15.7551 15.7551 17.0796 17.0796 17.4448 17.4448 19.8401 19.8401 20.0161 20.0161 21.5509 21.5509 22.2232 22.2232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5769 0.3741 ( 1516 PWs) bands (ev): -48.9945 -48.9945 -48.9617 -48.9617 -21.9802 -21.9802 -21.8886 -21.8886 -13.5955 -13.5955 -13.3688 -13.3688 -13.2797 -13.2797 -13.0067 -13.0067 8.2643 8.2643 11.6369 11.6369 12.8238 12.8238 14.2320 14.2320 14.7956 14.7956 15.4042 15.4042 16.4499 16.4499 16.8212 16.8212 20.6793 20.6793 20.9989 20.9989 22.2319 22.2319 22.6437 22.6437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5769 0.5611 ( 1514 PWs) bands (ev): -48.9818 -48.9818 -48.9640 -48.9640 -21.9767 -21.9767 -21.9273 -21.9273 -13.5931 -13.5931 -13.4382 -13.4382 -13.2776 -13.2776 -13.0951 -13.0951 8.8592 8.8592 10.6721 10.6721 13.3825 13.3825 14.1592 14.1592 14.4917 14.4917 15.2158 15.2158 16.4520 16.4520 16.6770 16.6770 21.4760 21.4760 22.2621 22.2621 22.5172 22.5172 23.1143 23.1143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5769-0.7481 ( 1510 PWs) bands (ev): -48.9707 -48.9707 -48.9707 -48.9707 -21.9601 -21.9601 -21.9585 -21.9585 -13.5671 -13.5671 -13.5172 -13.5172 -13.2196 -13.2196 -13.1616 -13.1616 9.6480 9.6480 9.6854 9.6854 13.7226 13.7226 13.8471 13.8471 14.7548 14.7548 14.8496 14.8496 16.6608 16.6608 16.7024 16.7024 22.1141 22.1141 22.1616 22.1616 23.2886 23.2886 23.3653 23.3653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7692 0.0000 ( 1516 PWs) bands (ev): -48.9971 -48.9971 -48.9713 -48.9713 -21.9539 -21.9539 -21.8789 -21.8789 -13.5715 -13.5715 -13.4566 -13.4566 -13.1166 -13.1166 -12.9292 -12.9292 8.1055 8.1055 11.1433 11.1433 13.6310 13.6310 14.3344 14.3344 14.4964 14.4964 15.7630 15.7630 17.3901 17.3901 17.5420 17.5420 19.4898 19.4898 20.4450 20.4450 21.4641 21.4642 21.7785 21.7785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7692 0.1870 ( 1510 PWs) bands (ev): -48.9940 -48.9940 -48.9700 -48.9700 -21.9577 -21.9577 -21.8888 -21.8888 -13.5862 -13.5862 -13.4329 -13.4329 -13.1665 -13.1665 -12.9548 -12.9548 8.2114 8.2114 11.3593 11.3593 13.4968 13.4968 13.9744 13.9744 14.8621 14.8621 15.3661 15.3661 17.0531 17.0531 17.2187 17.2187 19.7868 19.7868 20.7992 20.7992 21.7978 21.7978 22.2239 22.2240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7692 0.3741 ( 1514 PWs) bands (ev): -48.9860 -48.9860 -48.9675 -48.9675 -21.9665 -21.9665 -21.9141 -21.9141 -13.6088 -13.6088 -13.3981 -13.3981 -13.2695 -13.2695 -13.0212 -13.0212 8.5261 8.5261 11.4235 11.4235 12.9714 12.9714 14.3212 14.3212 14.6886 14.6886 15.1763 15.1763 16.4269 16.4269 16.7541 16.7541 20.6828 20.6828 21.7284 21.7284 22.1434 22.1434 22.8043 22.8043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7692 0.5611 ( 1508 PWs) bands (ev): -48.9765 -48.9765 -48.9664 -48.9664 -21.9716 -21.9716 -21.9435 -21.9435 -13.6099 -13.6099 -13.4707 -13.4707 -13.2628 -13.2628 -13.1049 -13.1049 9.0413 9.0413 10.6182 10.6182 13.3286 13.3286 13.8292 13.8292 14.5690 14.5690 15.1365 15.1365 16.6705 16.6705 16.7384 16.7384 21.8661 21.8661 22.5336 22.5336 22.7361 22.7361 23.0633 23.0633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7692-0.7481 ( 1508 PWs) bands (ev): -48.9693 -48.9693 -48.9693 -48.9693 -21.9648 -21.9648 -21.9648 -21.9648 -13.5658 -13.5658 -13.5658 -13.5658 -13.1887 -13.1887 -13.1887 -13.1887 9.7476 9.7476 9.7476 9.7476 13.5391 13.5391 13.5391 13.5391 14.7553 14.7553 14.7553 14.7553 16.9558 16.9558 16.9558 16.9558 22.5795 22.5795 22.5795 22.5795 23.3321 23.3321 23.3321 23.3321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1461-0.0000 ( 1527 PWs) bands (ev): -49.0404 -49.0404 -48.9440 -48.9440 -22.0156 -22.0156 -21.7445 -21.7445 -13.6243 -13.6243 -13.3127 -13.3127 -13.0004 -13.0004 -12.8315 -12.8315 6.2156 6.2156 11.3243 11.3243 13.4684 13.4684 15.0105 15.0105 15.4910 15.4910 16.1333 16.1333 17.8813 17.8813 18.5436 18.5436 18.8537 18.8537 19.7269 19.7269 21.0450 21.0450 22.5087 22.5087 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1461 0.1870 ( 1527 PWs) bands (ev): -49.0345 -49.0345 -48.9456 -48.9456 -22.0129 -22.0129 -21.7624 -21.7624 -13.6049 -13.6049 -13.3294 -13.3294 -13.0274 -13.0274 -12.8807 -12.8807 6.4554 6.4554 11.5487 11.5487 13.6196 13.6196 14.2180 14.2180 15.7521 15.7521 15.9951 15.9951 17.5399 17.5399 17.7894 17.7894 19.2158 19.2158 20.0938 20.0938 21.3611 21.3611 21.8853 21.8853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1461 0.3741 ( 1522 PWs) bands (ev): -49.0189 -49.0189 -48.9507 -48.9507 -22.0019 -22.0019 -21.8105 -21.8105 -13.5616 -13.5616 -13.3494 -13.3494 -13.1248 -13.1248 -12.9792 -12.9792 7.1273 7.1273 11.8938 11.8938 12.8918 12.8918 14.1870 14.1870 15.6776 15.6776 16.1069 16.1069 16.5337 16.5337 16.7575 16.7575 19.9983 19.9983 20.8450 20.8450 21.6569 21.6569 22.1257 22.1257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1461 0.5611 ( 1522 PWs) bands (ev): -48.9980 -48.9980 -48.9611 -48.9611 -21.9767 -21.9767 -21.8734 -21.8734 -13.5210 -13.5210 -13.3464 -13.3464 -13.2417 -13.2417 -13.0719 -13.0719 8.1289 8.1289 10.7797 10.7797 13.3145 13.3145 14.6352 14.6352 15.3423 15.3423 15.5753 15.5753 15.8119 15.8119 16.3525 16.3525 21.2504 21.2504 21.7363 21.7363 22.3445 22.3445 22.6610 22.6610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1461-0.7481 ( 1534 PWs) bands (ev): -48.9774 -48.9774 -48.9774 -48.9774 -21.9340 -21.9340 -21.9324 -21.9324 -13.4811 -13.4811 -13.4089 -13.4089 -13.2196 -13.2196 -13.1390 -13.1390 9.3452 9.3452 9.3980 9.3980 14.2327 14.2327 14.2753 14.2753 15.0524 15.0524 15.0909 15.0909 16.0307 16.0307 16.0597 16.0597 22.2147 22.2147 22.3066 22.3066 22.8654 22.8654 22.9096 22.9096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3385-0.0000 ( 1529 PWs) bands (ev): -49.0294 -49.0294 -48.9484 -48.9484 -22.0086 -22.0086 -21.7814 -21.7814 -13.6173 -13.6173 -13.3556 -13.3556 -13.0845 -13.0845 -12.8384 -12.8384 6.8659 6.8659 12.0217 12.0217 12.0750 12.0750 15.1281 15.1281 15.3294 15.3294 16.6733 16.6733 17.9325 17.9325 18.1478 18.1478 18.6051 18.6051 19.4621 19.4621 20.3834 20.3834 21.6424 21.6424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3385 0.1870 ( 1528 PWs) bands (ev): -49.0241 -49.0241 -48.9494 -48.9494 -22.0072 -22.0072 -21.7973 -21.7973 -13.6007 -13.6007 -13.3649 -13.3649 -13.1180 -13.1180 -12.8836 -12.8836 7.0617 7.0617 12.1552 12.1552 12.3452 12.3452 14.3817 14.3817 15.3250 15.3250 16.3825 16.3825 17.4186 17.4186 17.6806 17.6806 19.0531 19.0531 19.9809 19.9809 21.0469 21.0469 22.1939 22.1939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3385 0.3741 ( 1519 PWs) bands (ev): -49.0101 -49.0101 -48.9528 -48.9528 -22.0000 -22.0000 -21.8398 -21.8398 -13.5660 -13.5660 -13.3672 -13.3672 -13.2149 -13.2149 -12.9867 -12.9867 7.6053 7.6053 11.9104 11.9104 13.0978 13.0978 13.5389 13.5389 15.5426 15.5426 15.8324 15.8324 16.5414 16.5414 16.6517 16.6517 20.3706 20.3706 20.9673 20.9673 21.9166 21.9166 22.5980 22.5980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3385 0.5611 ( 1522 PWs) bands (ev): -48.9917 -48.9917 -48.9607 -48.9607 -21.9814 -21.9814 -21.8948 -21.8948 -13.5347 -13.5347 -13.3546 -13.3546 -13.3100 -13.3100 -13.0975 -13.0975 8.4170 8.4170 10.6873 10.6873 13.8291 13.8291 14.1482 14.1482 15.0205 15.0205 15.4276 15.4276 15.9127 15.9127 16.3377 16.3377 21.6836 21.6836 22.2019 22.2019 22.5057 22.5057 22.8159 22.8159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3385-0.7481 ( 1534 PWs) bands (ev): -48.9741 -48.9741 -48.9741 -48.9741 -21.9472 -21.9472 -21.9447 -21.9447 -13.4972 -13.4972 -13.4399 -13.4399 -13.2468 -13.2468 -13.1786 -13.1786 9.4282 9.4282 9.4768 9.4768 14.2984 14.2984 14.4651 14.4651 14.9346 14.9346 15.0209 15.0209 15.9038 15.9038 15.9884 15.9884 22.4329 22.4329 22.5608 22.5608 22.8360 22.8360 23.0565 23.0565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5308-0.0000 ( 1532 PWs) bands (ev): -49.0129 -49.0129 -48.9583 -48.9583 -21.9867 -21.9867 -21.8336 -21.8336 -13.5995 -13.5995 -13.4125 -13.4125 -13.1329 -13.1329 -12.8763 -12.8763 7.7033 7.7033 11.1772 11.1772 12.9969 12.9969 14.6302 14.6302 14.8316 14.8316 16.6431 16.6431 17.7667 17.7667 18.0513 18.0513 18.6006 18.6006 19.2384 19.2384 21.0345 21.0345 21.6904 21.6904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5308 0.1870 ( 1521 PWs) bands (ev): -49.0086 -49.0086 -48.9582 -48.9582 -21.9878 -21.9878 -21.8463 -21.8463 -13.5955 -13.5955 -13.4055 -13.4055 -13.1746 -13.1746 -12.9140 -12.9140 7.8290 7.8290 11.4895 11.4895 12.9108 12.9108 14.1095 14.1095 15.0603 15.0603 16.1886 16.1886 17.2006 17.2006 17.4816 17.4816 19.5389 19.5389 19.7941 19.7941 21.4107 21.4107 22.2193 22.2193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5308 0.3741 ( 1517 PWs) bands (ev): -48.9975 -48.9975 -48.9588 -48.9588 -21.9881 -21.9881 -21.8801 -21.8801 -13.5901 -13.5901 -13.3769 -13.3769 -13.2798 -13.2798 -13.0042 -13.0042 8.1898 8.1898 11.8033 11.8033 12.4628 12.4628 14.1215 14.1215 15.2074 15.2074 15.5281 15.5281 16.4553 16.4553 16.8299 16.8299 20.7925 20.7925 20.9771 20.9771 22.0754 22.0754 22.7863 22.7863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5308 0.5611 ( 1516 PWs) bands (ev): -48.9834 -48.9834 -48.9624 -48.9624 -21.9807 -21.9807 -21.9224 -21.9224 -13.5773 -13.5773 -13.4236 -13.4236 -13.2971 -13.2971 -13.1083 -13.1083 8.7688 8.7688 10.6198 10.6198 13.4690 13.4690 14.1505 14.1505 14.7572 14.7572 15.2192 15.2192 16.3960 16.3960 16.6160 16.6160 22.0560 22.0560 22.2059 22.2059 22.5844 22.5844 22.8154 22.8154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5308-0.7481 ( 1510 PWs) bands (ev): -48.9707 -48.9707 -48.9707 -48.9707 -21.9600 -21.9600 -21.9577 -21.9577 -13.5410 -13.5410 -13.5087 -13.5087 -13.2226 -13.2226 -13.1964 -13.1964 9.5748 9.5748 9.5750 9.5750 13.9976 13.9976 14.0698 14.0698 14.8172 14.8172 14.8214 14.8214 16.5074 16.5074 16.5211 16.5211 22.4977 22.4977 22.6248 22.6248 23.0255 23.0255 23.2064 23.2064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7231-0.0000 ( 1522 PWs) bands (ev): -48.9972 -48.9972 -48.9713 -48.9713 -21.9540 -21.9540 -21.8790 -21.8790 -13.5717 -13.5717 -13.4559 -13.4559 -13.1185 -13.1185 -12.9281 -12.9281 8.1055 8.1055 11.1629 11.1629 13.5878 13.5878 14.1853 14.1853 14.4867 14.4867 16.0631 16.0631 17.5513 17.5513 17.6584 17.6584 19.0545 19.0545 19.7673 19.7673 21.7551 21.7552 22.3037 22.3042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7231 0.1870 ( 1516 PWs) bands (ev): -48.9940 -48.9940 -48.9701 -48.9701 -21.9579 -21.9579 -21.8888 -21.8888 -13.5851 -13.5851 -13.4352 -13.4352 -13.1652 -13.1652 -12.9552 -12.9552 8.2108 8.2108 11.4133 11.4133 13.2286 13.2286 14.1089 14.1089 14.7476 14.7476 15.6564 15.6564 17.1494 17.1494 17.2554 17.2554 19.3697 19.3697 20.5710 20.5710 21.8097 21.8097 22.6091 22.6091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7231 0.3741 ( 1516 PWs) bands (ev): -48.9860 -48.9860 -48.9676 -48.9676 -21.9666 -21.9666 -21.9141 -21.9141 -13.6082 -13.6082 -13.4016 -13.4016 -13.2656 -13.2656 -13.0222 -13.0222 8.5230 8.5230 11.5630 11.5630 12.6218 12.6218 14.4071 14.4071 14.8308 14.8308 15.2827 15.2827 16.3628 16.3628 16.7921 16.7921 20.4143 20.4143 21.7530 21.7530 22.1620 22.1620 22.8199 22.8199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7231 0.5611 ( 1506 PWs) bands (ev): -48.9764 -48.9764 -48.9665 -48.9665 -21.9717 -21.9717 -21.9433 -21.9433 -13.6180 -13.6180 -13.4497 -13.4497 -13.2824 -13.2824 -13.0980 -13.0980 9.0359 9.0359 10.6530 10.6530 13.1121 13.1121 13.9201 13.9201 14.6767 14.6767 15.1831 15.1831 16.6427 16.6427 16.7665 16.7665 21.6717 21.6717 22.5632 22.5632 22.8164 22.8164 23.0389 23.0389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7231-0.7481 ( 1502 PWs) bands (ev): -48.9693 -48.9693 -48.9693 -48.9693 -21.9653 -21.9653 -21.9642 -21.9642 -13.6120 -13.6120 -13.5029 -13.5029 -13.2529 -13.2529 -13.1409 -13.1409 9.7201 9.7201 9.7768 9.7768 13.4901 13.4901 13.5347 13.5347 14.7440 14.7440 14.8344 14.8344 16.9340 16.9340 17.0088 17.0088 22.5122 22.5122 22.5647 22.5647 23.2583 23.2583 23.2939 23.2939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6231 0.0000 ( 1522 PWs) bands (ev): -49.0012 -49.0012 -48.9701 -48.9701 -21.9539 -21.9539 -21.8669 -21.8669 -13.5581 -13.5581 -13.4181 -13.4181 -13.1105 -13.1105 -12.9415 -12.9415 7.8312 7.8312 11.4440 11.4440 13.0706 13.0706 14.5522 14.5522 14.8931 14.8931 15.7151 15.7151 17.3411 17.3411 17.7567 17.7567 19.3620 19.3620 20.4274 20.4274 21.3386 21.3387 21.6942 21.6946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6231 0.1870 ( 1515 PWs) bands (ev): -48.9978 -48.9978 -48.9690 -48.9690 -21.9575 -21.9575 -21.8773 -21.8773 -13.5711 -13.5711 -13.4027 -13.4027 -13.1580 -13.1580 -12.9625 -12.9625 7.9716 7.9716 11.6261 11.6261 13.2128 13.2128 14.0164 14.0164 15.0221 15.0221 15.4458 15.4458 16.9545 16.9545 17.4656 17.4656 19.5733 19.5733 20.5004 20.5004 21.8117 21.8117 22.0973 22.0974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6231 0.3741 ( 1511 PWs) bands (ev): -48.9891 -48.9891 -48.9671 -48.9671 -21.9654 -21.9654 -21.9041 -21.9041 -13.5997 -13.5997 -13.3766 -13.3766 -13.2596 -13.2596 -13.0143 -13.0143 8.3724 8.3724 11.6437 11.6437 13.0279 13.0279 13.8923 13.8923 14.8028 14.8028 15.3687 15.3687 16.5115 16.5115 16.7646 16.7646 20.0396 20.0396 21.2261 21.2261 22.2924 22.2924 22.8418 22.8418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6231 0.5611 ( 1510 PWs) bands (ev): -48.9788 -48.9788 -48.9669 -48.9669 -21.9691 -21.9691 -21.9360 -21.9360 -13.6225 -13.6225 -13.4280 -13.4280 -13.2798 -13.2798 -13.0700 -13.0700 8.9956 8.9956 10.7859 10.7859 13.1797 13.1797 13.6201 13.6201 14.7413 14.7413 15.3392 15.3392 16.4980 16.4980 16.7741 16.7741 20.7287 20.7287 22.1727 22.1727 22.4360 22.4360 23.3461 23.3461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6231-0.7481 ( 1514 PWs) bands (ev): -48.9707 -48.9707 -48.9707 -48.9707 -21.9603 -21.9603 -21.9598 -21.9598 -13.6276 -13.6276 -13.4753 -13.4753 -13.2608 -13.2608 -13.0973 -13.0973 9.7657 9.7657 9.8646 9.8646 13.2903 13.2903 13.3937 13.3937 14.8818 14.8818 15.0298 15.0298 16.8254 16.8254 16.9033 16.9033 21.5640 21.5640 21.5979 21.5979 23.3156 23.3156 23.3745 23.3745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4308 0.0000 ( 1516 PWs) bands (ev): -49.0193 -49.0193 -48.9585 -48.9585 -21.9792 -21.9792 -21.8112 -21.8112 -13.5565 -13.5565 -13.3508 -13.3508 -13.0902 -13.0902 -12.9093 -12.9093 7.1599 7.1599 11.2351 11.2351 13.2346 13.2346 14.9485 14.9485 15.1038 15.1038 15.7572 15.7572 17.6123 17.6123 18.2672 18.2672 19.4491 19.4491 19.7442 19.7442 20.6088 20.6088 21.6177 21.6177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4308 0.1870 ( 1516 PWs) bands (ev): -49.0148 -49.0148 -48.9586 -48.9586 -21.9803 -21.9803 -21.8251 -21.8251 -13.5580 -13.5580 -13.3522 -13.3522 -13.1314 -13.1314 -12.9332 -12.9332 7.3427 7.3427 11.4840 11.4840 13.3842 13.3842 14.1703 14.1703 15.1882 15.1882 15.6905 15.6905 17.2105 17.2105 17.9104 17.9104 19.2344 19.2344 20.1331 20.1331 21.3884 21.3884 21.9337 21.9337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4308 0.3741 ( 1517 PWs) bands (ev): -49.0030 -49.0030 -48.9600 -48.9600 -21.9802 -21.9802 -21.8617 -21.8617 -13.5723 -13.5723 -13.3464 -13.3464 -13.2302 -13.2302 -12.9857 -12.9857 7.8562 7.8562 11.8893 11.8893 12.7510 12.7510 14.0424 14.0424 15.0336 15.0336 15.7551 15.7551 16.3802 16.3802 17.1180 17.1180 19.6788 19.6788 20.8942 20.8942 21.7635 21.7635 22.5788 22.5789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4308 0.5611 ( 1518 PWs) bands (ev): -48.9879 -48.9879 -48.9646 -48.9646 -21.9715 -21.9715 -21.9075 -21.9075 -13.5914 -13.5914 -13.3988 -13.3988 -13.2559 -13.2559 -13.0420 -13.0420 8.6371 8.6371 10.8638 10.8638 13.1434 13.1434 14.0683 14.0683 14.9453 14.9453 15.5051 15.5051 16.2517 16.2517 16.6859 16.6859 20.2104 20.2104 21.6246 21.6246 22.2723 22.2723 22.7117 22.7117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4308-0.7481 ( 1522 PWs) bands (ev): -48.9740 -48.9740 -48.9740 -48.9740 -21.9481 -21.9481 -21.9466 -21.9466 -13.5949 -13.5949 -13.4508 -13.4508 -13.2311 -13.2311 -13.0732 -13.0732 9.5969 9.5969 9.7026 9.7026 13.6397 13.6397 13.7534 13.7534 15.0634 15.0634 15.2293 15.2293 16.4523 16.4523 16.4931 16.4931 20.9123 20.9123 20.9215 20.9215 23.1908 23.1909 23.2624 23.2624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2385 0.0000 ( 1521 PWs) bands (ev): -49.0348 -49.0348 -48.9496 -48.9496 -21.9991 -21.9991 -21.7614 -21.7614 -13.5797 -13.5797 -13.3088 -13.3088 -13.0135 -13.0135 -12.8757 -12.8757 6.4386 6.4386 11.0174 11.0174 13.7636 13.7636 15.1365 15.1365 15.3493 15.3493 15.7150 15.7150 17.5516 17.5516 18.8108 18.8108 19.2562 19.2562 20.0317 20.0317 20.6235 20.6235 22.3471 22.3472 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 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2385 0.1870 ( 1523 PWs) bands (ev): -49.0294 -49.0294 -48.9507 -48.9507 -21.9978 -21.9978 -21.7783 -21.7783 -13.5703 -13.5703 -13.3223 -13.3223 -13.0502 -13.0502 -12.9059 -12.9059 6.6639 6.6639 11.2808 11.2808 13.6929 13.6929 14.4352 14.4352 15.5601 15.5601 15.6921 15.6921 17.8383 17.8383 17.9591 17.9591 18.8173 18.8173 20.3706 20.3706 21.1412 21.1412 22.0117 22.0117 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2385 0.3741 ( 1525 PWs) bands (ev): -49.0149 -49.0149 -48.9547 -48.9547 -21.9908 -21.9908 -21.8231 -21.8231 -13.5589 -13.5589 -13.3379 -13.3379 -13.1542 -13.1542 -12.9641 -12.9641 7.2951 7.2951 11.9113 11.9113 12.4988 12.4988 14.5571 14.5571 15.4664 15.4664 15.9273 15.9273 16.6479 16.6479 17.2239 17.2239 19.5144 19.5144 20.6464 20.6464 21.4208 21.4208 22.2937 22.2937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2385 0.5611 ( 1529 PWs) bands (ev): -48.9959 -48.9959 -48.9633 -48.9633 -21.9716 -21.9716 -21.8810 -21.8810 -13.5529 -13.5529 -13.3849 -13.3849 -13.2062 -13.2062 -13.0311 -13.0311 8.2403 8.2403 10.8109 10.8109 13.0618 13.0618 14.6953 14.6953 15.3466 15.3466 15.6268 15.6268 15.9637 15.9637 16.6327 16.6327 20.4000 20.4000 21.2643 21.2643 22.0017 22.0017 22.2661 22.2661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2385-0.7481 ( 1524 PWs) bands (ev): -48.9774 -48.9774 -48.9774 -48.9774 -21.9349 -21.9349 -21.9336 -21.9336 -13.5341 -13.5341 -13.4513 -13.4513 -13.1730 -13.1730 -13.0808 -13.0808 9.3939 9.3939 9.4616 9.4616 14.0777 14.0777 14.1226 14.1226 15.1817 15.1817 15.2461 15.2461 16.2166 16.2166 16.2465 16.2465 21.0690 21.0690 21.1050 21.1050 22.6325 22.6325 22.6524 22.6525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0462-0.0000 ( 1525 PWs) bands (ev): -49.0425 -49.0425 -48.9447 -48.9447 -22.0115 -22.0115 -21.7364 -21.7364 -13.6116 -13.6116 -13.2922 -13.2922 -12.9661 -12.9661 -12.8489 -12.8489 6.0588 6.0588 10.9923 10.9923 14.4185 14.4185 15.1588 15.1588 15.2807 15.2807 15.5424 15.5424 17.2203 17.2203 19.0633 19.0633 19.5863 19.5863 20.4197 20.4197 21.0485 21.0485 21.8891 21.8891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0462 0.1870 ( 1534 PWs) bands (ev): -49.0366 -49.0366 -48.9463 -48.9463 -22.0090 -22.0090 -21.7549 -21.7549 -13.5956 -13.5956 -13.3093 -13.3093 -12.9954 -12.9954 -12.8923 -12.8923 6.3066 6.3066 11.2481 11.2481 13.8701 13.8701 15.0567 15.0567 15.1952 15.1952 15.8420 15.8420 17.2228 17.2228 18.4029 18.4029 19.4566 19.4566 20.2383 20.2383 21.2858 21.2858 21.8140 21.8140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0462 0.3741 ( 1528 PWs) bands (ev): -49.0208 -49.0208 -48.9516 -48.9516 -21.9979 -21.9979 -21.8040 -21.8040 -13.5625 -13.5625 -13.3316 -13.3316 -13.1044 -13.1044 -12.9660 -12.9660 7.0027 7.0027 11.8606 11.8606 12.5314 12.5314 15.0023 15.0023 15.4488 15.4488 15.9931 15.9931 16.8810 16.8810 17.0507 17.0507 19.7334 19.7334 20.3227 20.3227 21.6228 21.6228 21.8112 21.8112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0462 0.5611 ( 1523 PWs) bands (ev): -48.9997 -48.9997 -48.9622 -48.9622 -21.9725 -21.9725 -21.8679 -21.8679 -13.5295 -13.5295 -13.3650 -13.3650 -13.1909 -13.1909 -13.0441 -13.0441 8.0438 8.0438 10.7939 10.7939 13.0298 13.0298 14.9369 14.9369 15.2782 15.2782 15.8264 15.8264 15.9770 15.9770 16.4926 16.4926 20.8657 20.8657 20.9789 20.9789 22.1760 22.1760 22.5578 22.5578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0462-0.7481 ( 1530 PWs) bands (ev): -48.9788 -48.9788 -48.9788 -48.9788 -21.9284 -21.9284 -21.9284 -21.9284 -13.4650 -13.4650 -13.4650 -13.4650 -13.1332 -13.1332 -13.1332 -13.1332 9.3334 9.3334 9.3334 9.3334 14.1617 14.1617 14.1617 14.1617 15.1949 15.1949 15.1949 15.1949 16.2016 16.2016 16.2016 16.2016 21.7716 21.7716 21.7716 21.7716 22.3709 22.3709 22.3709 22.3709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2923-0.0000 ( 1515 PWs) bands (ev): -49.0267 -49.0267 -48.9511 -48.9511 -22.0006 -22.0006 -21.7892 -21.7892 -13.6005 -13.6005 -13.3543 -13.3543 -13.0857 -13.0857 -12.8581 -12.8581 6.9484 6.9484 11.5612 11.5612 12.6517 12.6517 15.1275 15.1275 15.2216 15.2216 16.2948 16.2948 17.9727 17.9727 18.1157 18.1157 18.9525 18.9525 19.4317 19.4317 20.3022 20.3022 21.8838 21.8838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2923 0.1870 ( 1523 PWs) bands (ev): -49.0216 -49.0216 -48.9518 -48.9518 -22.0000 -22.0000 -21.8047 -21.8047 -13.5890 -13.5890 -13.3606 -13.3606 -13.1225 -13.1225 -12.8973 -12.8973 7.1404 7.1404 11.7858 11.7858 12.8256 12.8256 14.3307 14.3307 15.3095 15.3095 16.0891 16.0891 17.3485 17.3485 17.8473 17.8473 18.9911 18.9911 20.0605 20.0605 21.1430 21.1430 22.2087 22.2087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2923 0.3741 ( 1516 PWs) bands (ev): -49.0082 -49.0082 -48.9547 -48.9547 -21.9948 -21.9948 -21.8455 -21.8455 -13.5693 -13.5693 -13.3546 -13.3546 -13.2261 -13.2261 -12.9846 -12.9846 7.6751 7.6751 11.9008 11.9008 12.9497 12.9497 13.7683 13.7683 15.4022 15.4022 15.7436 15.7436 16.4257 16.4257 16.8567 16.8567 20.1093 20.1093 21.0985 21.0985 21.8056 21.8056 22.6120 22.6120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2923 0.5611 ( 1524 PWs) bands (ev): -48.9907 -48.9907 -48.9618 -48.9618 -21.9788 -21.9788 -21.8983 -21.8983 -13.5539 -13.5539 -13.3676 -13.3676 -13.2938 -13.2938 -13.0791 -13.0791 8.4776 8.4776 10.7339 10.7339 13.5776 13.5776 14.3175 14.3175 14.8486 14.8486 15.3961 15.3961 16.0347 16.0347 16.4480 16.4480 21.2199 21.2199 22.1494 22.1494 22.3990 22.3990 22.7272 22.7272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2923-0.7481 ( 1528 PWs) bands (ev): -48.9741 -48.9741 -48.9741 -48.9741 -21.9474 -21.9474 -21.9452 -21.9452 -13.5314 -13.5314 -13.4433 -13.4433 -13.2420 -13.2420 -13.1422 -13.1422 9.4741 9.4741 9.5379 9.5379 14.1315 14.1315 14.3209 14.3209 14.8411 14.8411 14.9987 14.9987 16.1160 16.1160 16.1769 16.1769 21.9440 21.9440 21.9730 21.9730 23.0365 23.0365 23.1326 23.1326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4846-0.0000 ( 1532 PWs) bands (ev): -49.0129 -49.0129 -48.9583 -48.9583 -21.9867 -21.9867 -21.8336 -21.8336 -13.5995 -13.5995 -13.4125 -13.4125 -13.1329 -13.1329 -12.8763 -12.8763 7.7033 7.7033 11.1772 11.1772 12.9969 12.9969 14.6302 14.6302 14.8316 14.8316 16.6431 16.6431 17.7667 17.7667 18.0513 18.0513 18.6006 18.6006 19.2384 19.2384 21.0345 21.0345 21.6904 21.6904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4846 0.1870 ( 1521 PWs) bands (ev): -49.0086 -49.0086 -48.9582 -48.9582 -21.9878 -21.9878 -21.8463 -21.8463 -13.5955 -13.5955 -13.4055 -13.4055 -13.1746 -13.1746 -12.9140 -12.9140 7.8290 7.8290 11.4895 11.4895 12.9108 12.9108 14.1095 14.1095 15.0603 15.0603 16.1886 16.1886 17.2006 17.2006 17.4816 17.4816 19.5389 19.5389 19.7941 19.7941 21.4107 21.4107 22.2193 22.2193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4846 0.3741 ( 1517 PWs) bands (ev): -48.9975 -48.9975 -48.9588 -48.9588 -21.9881 -21.9881 -21.8801 -21.8801 -13.5901 -13.5901 -13.3769 -13.3769 -13.2798 -13.2798 -13.0042 -13.0042 8.1898 8.1898 11.8033 11.8033 12.4628 12.4628 14.1215 14.1215 15.2074 15.2074 15.5281 15.5281 16.4553 16.4553 16.8299 16.8299 20.7925 20.7925 20.9771 20.9771 22.0754 22.0754 22.7863 22.7863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4846 0.5611 ( 1516 PWs) bands (ev): -48.9834 -48.9834 -48.9624 -48.9624 -21.9807 -21.9807 -21.9224 -21.9224 -13.5773 -13.5773 -13.4236 -13.4236 -13.2971 -13.2971 -13.1083 -13.1083 8.7688 8.7688 10.6198 10.6198 13.4690 13.4690 14.1505 14.1505 14.7572 14.7572 15.2192 15.2192 16.3960 16.3960 16.6160 16.6160 22.0560 22.0560 22.2059 22.2059 22.5844 22.5844 22.8154 22.8154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4846-0.7481 ( 1510 PWs) bands (ev): -48.9707 -48.9707 -48.9707 -48.9707 -21.9600 -21.9600 -21.9577 -21.9577 -13.5410 -13.5410 -13.5087 -13.5087 -13.2226 -13.2226 -13.1964 -13.1964 9.5748 9.5748 9.5750 9.5750 13.9976 13.9976 14.0698 14.0698 14.8172 14.8172 14.8214 14.8214 16.5074 16.5074 16.5211 16.5211 22.4977 22.4977 22.6248 22.6248 23.0255 23.0255 23.2064 23.2064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6769-0.0000 ( 1521 PWs) bands (ev): -48.9972 -48.9972 -48.9713 -48.9713 -21.9539 -21.9539 -21.8791 -21.8791 -13.5716 -13.5716 -13.4551 -13.4551 -13.1205 -13.1205 -12.9269 -12.9269 8.1056 8.1056 11.1832 11.1832 13.5358 13.5358 14.0838 14.0838 14.4738 14.4738 16.3400 16.3400 17.7579 17.7579 17.9697 17.9697 18.4471 18.4471 19.2810 19.2810 21.7910 21.7911 22.5125 22.5125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6769 0.1870 ( 1516 PWs) bands (ev): -48.9940 -48.9940 -48.9701 -48.9701 -21.9579 -21.9579 -21.8888 -21.8888 -13.5839 -13.5839 -13.4375 -13.4375 -13.1638 -13.1638 -12.9556 -12.9556 8.2101 8.2101 11.4746 11.4746 13.0263 13.0263 14.1606 14.1606 14.7029 14.7029 15.8942 15.8942 17.2338 17.2338 17.3426 17.3426 18.9718 18.9718 20.3684 20.3684 21.8303 21.8303 22.6692 22.6692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6769 0.3741 ( 1511 PWs) bands (ev): -48.9859 -48.9859 -48.9675 -48.9675 -21.9665 -21.9665 -21.9140 -21.9140 -13.6076 -13.6076 -13.4048 -13.4048 -13.2618 -13.2618 -13.0232 -13.0232 8.5200 8.5200 11.8273 11.8273 12.2043 12.2043 14.3769 14.3769 15.0932 15.0932 15.3387 15.3387 16.2982 16.2982 16.8236 16.8236 20.1960 20.1960 21.7285 21.7285 22.1452 22.1452 22.8705 22.8705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6769 0.5611 ( 1499 PWs) bands (ev): -48.9764 -48.9764 -48.9665 -48.9665 -21.9717 -21.9717 -21.9432 -21.9432 -13.6248 -13.6248 -13.4258 -13.4258 -13.3053 -13.3053 -13.0919 -13.0919 9.0306 9.0306 10.6895 10.6895 12.9536 12.9536 13.9478 13.9478 14.7937 14.7937 15.2250 15.2250 16.6241 16.6241 16.7856 16.7856 21.5170 21.5170 22.5719 22.5719 22.8713 22.8713 22.9925 22.9925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6769-0.7481 ( 1512 PWs) bands (ev): -48.9693 -48.9693 -48.9693 -48.9693 -21.9656 -21.9656 -21.9641 -21.9641 -13.6287 -13.6287 -13.4642 -13.4642 -13.2925 -13.2925 -13.1238 -13.1238 9.7092 9.7092 9.7895 9.7895 13.4579 13.4579 13.5158 13.5158 14.7608 14.7608 14.8827 14.8827 16.9334 16.9334 17.0416 17.0416 22.4513 22.4513 22.5315 22.5315 23.1887 23.1887 23.2575 23.2575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8692-0.0000 ( 1516 PWs) bands (ev): -48.9913 -48.9913 -48.9799 -48.9799 -21.9261 -21.9261 -21.8947 -21.8947 -13.5383 -13.5383 -13.4207 -13.4207 -13.0973 -13.0973 -12.9747 -12.9747 7.8808 7.8808 11.8581 11.8581 12.5533 12.5533 14.4383 14.4383 15.2009 15.2009 15.6438 15.6438 17.1235 17.1235 18.0722 18.0722 18.9628 18.9628 20.4016 20.4016 21.3493 21.3493 21.9189 21.9190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8692 0.1870 ( 1517 PWs) bands (ev): -48.9887 -48.9887 -48.9781 -48.9781 -21.9320 -21.9320 -21.9031 -21.9031 -13.5578 -13.5578 -13.4076 -13.4076 -13.1415 -13.1415 -12.9896 -12.9896 8.0288 8.0288 12.0036 12.0036 12.6731 12.6731 14.0319 14.0319 15.2019 15.2019 15.4527 15.4527 16.8138 16.8138 17.7398 17.7398 18.8574 18.8574 20.9629 20.9629 21.5459 21.5459 22.2714 22.2714 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8692 0.3741 ( 1513 PWs) bands (ev): -48.9822 -48.9822 -48.9741 -48.9741 -21.9461 -21.9461 -21.9241 -21.9241 -13.6010 -13.6010 -13.3900 -13.3900 -13.2360 -13.2360 -13.0232 -13.0232 8.4500 8.4500 11.8443 11.8443 12.7531 12.7531 13.6529 13.6529 15.0983 15.0983 15.3981 15.3981 16.6057 16.6057 16.7098 16.7098 19.4075 19.4075 21.5828 21.5828 22.2058 22.2058 22.7007 22.7007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8692 0.5611 ( 1503 PWs) bands (ev): -48.9750 -48.9750 -48.9706 -48.9706 -21.9587 -21.9587 -21.9469 -21.9469 -13.6443 -13.6443 -13.4066 -13.4066 -13.2964 -13.2964 -13.0503 -13.0503 9.0983 9.0983 10.9185 10.9185 12.8788 12.8788 13.3150 13.3150 14.9817 14.9817 15.5050 15.5050 16.5091 16.5091 16.8460 16.8460 20.2015 20.2015 21.9441 21.9441 22.5888 22.5888 23.2281 23.2281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8692-0.7481 ( 1510 PWs) bands (ev): -48.9707 -48.9707 -48.9707 -48.9707 -21.9606 -21.9606 -21.9603 -21.9603 -13.6628 -13.6628 -13.4307 -13.4307 -13.3046 -13.3046 -13.0594 -13.0594 9.8622 9.8622 10.0150 10.0150 12.9840 12.9840 13.0462 13.0462 15.0298 15.0298 15.2001 15.2001 16.9243 16.9243 17.0271 17.0271 21.1700 21.1700 21.2022 21.2022 23.2349 23.2349 23.3071 23.3071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4770 0.0000 ( 1522 PWs) bands (ev): -49.0095 -49.0095 -48.9684 -48.9684 -21.9497 -21.9497 -21.8415 -21.8415 -13.5048 -13.5048 -13.3452 -13.3452 -13.1003 -13.1003 -12.9652 -12.9652 7.3923 7.3923 11.0732 11.0732 13.4531 13.4531 14.7585 14.7585 14.9815 14.9815 15.8151 15.8151 16.8938 16.8938 18.6699 18.6699 19.6397 19.6397 20.4828 20.4828 20.9361 20.9361 21.1515 21.1515 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 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4770 0.1870 ( 1515 PWs) bands (ev): -49.0057 -49.0057 -48.9678 -48.9678 -21.9532 -21.9532 -21.8530 -21.8530 -13.5205 -13.5205 -13.3504 -13.3504 -13.1335 -13.1335 -12.9762 -12.9762 7.5659 7.5659 11.3326 11.3326 13.6186 13.6186 13.9737 13.9737 15.0474 15.0474 15.8062 15.8062 16.7379 16.7379 18.1640 18.1640 19.5332 19.5332 20.0345 20.0345 21.3187 21.3187 22.1064 22.1065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4770 0.3741 ( 1518 PWs) bands (ev): -48.9960 -48.9960 -48.9670 -48.9670 -21.9600 -21.9600 -21.8835 -21.8835 -13.5684 -13.5684 -13.3703 -13.3703 -13.1997 -13.1997 -12.9960 -12.9960 8.0593 8.0593 11.8865 11.8865 12.6299 12.6299 13.7979 13.7979 15.1369 15.1369 15.8770 15.8770 16.3782 16.3782 17.3600 17.3600 19.0420 19.0420 20.7269 20.7269 21.7308 21.7308 22.4656 22.4657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4770 0.5611 ( 1519 PWs) bands (ev): -48.9840 -48.9840 -48.9684 -48.9684 -21.9613 -21.9613 -21.9199 -21.9199 -13.6223 -13.6223 -13.4250 -13.4250 -13.2232 -13.2232 -13.0117 -13.0117 8.8209 8.8209 11.0301 11.0301 12.7506 12.7506 13.5362 13.5362 15.3395 15.3395 15.7353 15.7353 16.5021 16.5021 16.9068 16.9068 19.1997 19.1997 20.9612 20.9612 22.1159 22.1159 22.8405 22.8405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4770-0.7481 ( 1516 PWs) bands (ev): -48.9740 -48.9740 -48.9740 -48.9740 -21.9488 -21.9488 -21.9481 -21.9481 -13.6448 -13.6448 -13.4578 -13.4578 -13.2209 -13.2209 -13.0180 -13.0180 9.7425 9.7425 9.9015 9.9015 13.1572 13.1572 13.2037 13.2037 15.4127 15.4127 15.6112 15.6112 16.7358 16.7358 16.7518 16.7518 19.9636 19.9636 19.9704 19.9704 23.0704 23.0704 23.1513 23.1513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2846 0.0000 ( 1524 PWs) bands (ev): -49.0254 -49.0254 -48.9591 -48.9591 -21.9707 -21.9707 -21.7907 -21.7907 -13.5019 -13.5019 -13.3006 -13.3006 -13.0572 -13.0572 -12.9310 -12.9310 6.8065 6.8065 10.5856 10.5856 14.1733 14.1733 14.9716 14.9716 15.2524 15.2524 15.4118 15.4118 17.1667 17.1667 19.1904 19.1904 19.7432 19.7432 20.3825 20.3825 20.6640 20.6640 21.7591 21.7596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2846 0.1870 ( 1519 PWs) bands (ev): -49.0207 -49.0207 -48.9595 -48.9595 -21.9717 -21.9717 -21.8055 -21.8055 -13.5101 -13.5101 -13.3164 -13.3164 -13.0901 -13.0901 -12.9409 -12.9409 7.0063 7.0063 10.8736 10.8736 13.8475 13.8475 14.6378 14.6378 15.1092 15.1092 15.6064 15.6064 17.6662 17.6662 18.3820 18.3820 18.9731 18.9731 20.4612 20.4612 20.8260 20.8260 22.1524 22.1524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2846 0.3741 ( 1522 PWs) bands (ev): -49.0083 -49.0083 -48.9614 -48.9614 -21.9716 -21.9716 -21.8445 -21.8445 -13.5443 -13.5443 -13.3585 -13.3585 -13.1500 -13.1500 -12.9622 -12.9622 7.5684 7.5684 11.6410 11.6410 12.3759 12.3759 14.8159 14.8159 15.2697 15.2697 15.8746 15.8746 16.7928 16.7928 17.8041 17.8041 18.9540 18.9540 20.4128 20.4128 21.0766 21.0766 21.8366 21.8367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2846 0.5611 ( 1524 PWs) bands (ev): -48.9922 -48.9922 -48.9669 -48.9669 -21.9620 -21.9620 -21.8935 -21.8935 -13.5821 -13.5821 -13.4428 -13.4428 -13.1476 -13.1476 -12.9936 -12.9936 8.4207 8.4207 10.8313 10.8313 12.7496 12.7496 14.5011 14.5011 15.5586 15.5586 15.9252 15.9252 16.1975 16.1975 17.1131 17.1131 19.2203 19.2203 20.5665 20.5665 21.2715 21.2715 22.0271 22.0271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2846-0.7481 ( 1524 PWs) bands (ev): -48.9774 -48.9774 -48.9774 -48.9774 -21.9364 -21.9364 -21.9355 -21.9355 -13.5916 -13.5916 -13.4940 -13.4940 -13.1246 -13.1246 -13.0165 -13.0165 9.4707 9.4707 9.5616 9.5616 13.7801 13.7801 13.8105 13.8105 15.5095 15.5095 15.6013 15.6013 16.6264 16.6264 16.6589 16.6589 19.7028 19.7028 19.7465 19.7465 21.9392 21.9392 22.0078 22.0078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0923-0.0000 ( 1522 PWs) bands (ev): -49.0345 -49.0345 -48.9527 -48.9527 -21.9877 -21.9877 -21.7610 -21.7610 -13.5411 -13.5411 -13.2859 -13.2859 -13.0017 -13.0017 -12.9033 -12.9033 6.4027 6.4027 10.6057 10.6057 14.3962 14.3962 15.1932 15.1932 15.2861 15.2861 15.4692 15.4692 17.0268 17.0268 19.4050 19.4050 19.8312 19.8312 20.2375 20.2375 20.6154 20.6154 22.2186 22.2186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0923 0.1870 ( 1529 PWs) bands (ev): -49.0293 -49.0293 -48.9537 -48.9537 -21.9871 -21.9871 -21.7779 -21.7779 -13.5399 -13.5399 -13.3019 -13.3019 -13.0429 -13.0429 -12.9171 -12.9171 6.6261 6.6261 10.8883 10.8883 13.7916 13.7916 15.1147 15.1147 15.2864 15.2864 15.5520 15.5520 17.5328 17.5328 18.7369 18.7369 19.3767 19.3767 19.6453 19.6453 21.0825 21.0825 21.9321 21.9321 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 0.6409 0.6409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0923 0.3741 ( 1525 PWs) bands (ev): -49.0152 -49.0152 -48.9572 -48.9572 -21.9817 -21.9817 -21.8222 -21.8222 -13.5491 -13.5491 -13.3372 -13.3372 -13.1295 -13.1295 -12.9485 -12.9485 7.2528 7.2528 11.6553 11.6553 12.3216 12.3216 15.2328 15.2328 15.4304 15.4304 15.8063 15.8063 17.3068 17.3068 17.4505 17.4505 19.3157 19.3157 19.8291 19.8291 21.2009 21.2009 21.4440 21.4440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0923 0.5611 ( 1521 PWs) bands (ev): -48.9966 -48.9966 -48.9652 -48.9652 -21.9648 -21.9648 -21.8787 -21.8787 -13.5582 -13.5582 -13.4262 -13.4262 -13.1356 -13.1356 -13.0004 -13.0004 8.1920 8.1920 10.7521 10.7521 12.8196 12.8196 15.1955 15.1955 15.2652 15.2652 15.9486 15.9486 16.1969 16.1969 16.8755 16.8755 19.6991 19.6991 20.5587 20.5587 21.5838 21.5838 21.7904 21.7904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0923-0.7481 ( 1526 PWs) bands (ev): -48.9788 -48.9788 -48.9788 -48.9788 -21.9301 -21.9301 -21.9301 -21.9301 -13.5210 -13.5210 -13.5210 -13.5210 -13.0708 -13.0708 -13.0708 -13.0708 9.3722 9.3722 9.3722 9.3722 14.0948 14.0948 14.0948 14.0948 15.5026 15.5026 15.5026 15.5026 16.3719 16.3719 16.3719 16.3719 20.5957 20.5957 20.5957 20.5957 21.2922 21.2922 21.2922 21.2923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1000-0.0000 ( 1521 PWs) bands (ev): -49.0348 -49.0348 -48.9496 -48.9496 -21.9991 -21.9991 -21.7614 -21.7614 -13.5797 -13.5797 -13.3088 -13.3088 -13.0135 -13.0135 -12.8757 -12.8757 6.4386 6.4386 11.0174 11.0174 13.7636 13.7636 15.1365 15.1365 15.3493 15.3493 15.7150 15.7150 17.5516 17.5516 18.8108 18.8108 19.2562 19.2562 20.0317 20.0317 20.6235 20.6235 22.3469 22.3471 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 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1000 0.1870 ( 1523 PWs) bands (ev): -49.0294 -49.0294 -48.9507 -48.9507 -21.9978 -21.9978 -21.7783 -21.7783 -13.5703 -13.5703 -13.3223 -13.3223 -13.0502 -13.0502 -12.9059 -12.9059 6.6639 6.6639 11.2808 11.2808 13.6929 13.6929 14.4352 14.4352 15.5601 15.5601 15.6921 15.6921 17.8383 17.8383 17.9591 17.9591 18.8173 18.8173 20.3706 20.3706 21.1412 21.1412 22.0117 22.0117 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1000 0.3741 ( 1525 PWs) bands (ev): -49.0149 -49.0149 -48.9547 -48.9547 -21.9908 -21.9908 -21.8231 -21.8231 -13.5589 -13.5589 -13.3379 -13.3379 -13.1542 -13.1542 -12.9641 -12.9641 7.2951 7.2951 11.9113 11.9113 12.4988 12.4988 14.5571 14.5571 15.4664 15.4664 15.9273 15.9273 16.6479 16.6479 17.2239 17.2239 19.5144 19.5144 20.6464 20.6464 21.4208 21.4208 22.2937 22.2937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1000 0.5611 ( 1529 PWs) bands (ev): -48.9959 -48.9959 -48.9633 -48.9633 -21.9716 -21.9716 -21.8810 -21.8810 -13.5529 -13.5529 -13.3849 -13.3849 -13.2062 -13.2062 -13.0311 -13.0311 8.2403 8.2403 10.8109 10.8109 13.0618 13.0618 14.6953 14.6953 15.3466 15.3466 15.6268 15.6268 15.9637 15.9637 16.6327 16.6327 20.4000 20.4000 21.2643 21.2643 22.0017 22.0017 22.2661 22.2661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1000-0.7481 ( 1524 PWs) bands (ev): -48.9774 -48.9774 -48.9774 -48.9774 -21.9349 -21.9349 -21.9336 -21.9336 -13.5341 -13.5341 -13.4513 -13.4513 -13.1730 -13.1730 -13.0808 -13.0808 9.3939 9.3939 9.4616 9.4616 14.0777 14.0777 14.1226 14.1226 15.1817 15.1817 15.2461 15.2461 16.2166 16.2166 16.2465 16.2465 21.0690 21.0690 21.1050 21.1050 22.6325 22.6326 22.6524 22.6525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4384-0.0000 ( 1527 PWs) bands (ev): -49.0088 -49.0088 -48.9624 -48.9624 -21.9751 -21.9751 -21.8454 -21.8454 -13.5831 -13.5831 -13.4148 -13.4148 -13.1244 -13.1244 -12.9017 -12.9017 7.7575 7.7575 11.2299 11.2299 13.1802 13.1802 14.6416 14.6416 14.7276 14.7276 16.1309 16.1309 17.5857 17.5857 17.7421 17.7421 19.3941 19.3941 19.5261 19.5261 21.1397 21.1397 21.9693 21.9693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4384 0.1870 ( 1519 PWs) bands (ev): -49.0048 -49.0048 -48.9620 -48.9620 -21.9771 -21.9771 -21.8573 -21.8573 -13.5864 -13.5864 -13.4022 -13.4022 -13.1706 -13.1706 -12.9323 -12.9323 7.8886 7.8886 11.4776 11.4776 13.1996 13.1996 14.0776 14.0776 14.9771 14.9771 15.7551 15.7551 17.0796 17.0796 17.4448 17.4448 19.8401 19.8401 20.0161 20.0161 21.5509 21.5509 22.2232 22.2232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4384 0.3741 ( 1516 PWs) bands (ev): -48.9945 -48.9945 -48.9617 -48.9617 -21.9802 -21.9802 -21.8886 -21.8886 -13.5955 -13.5955 -13.3688 -13.3688 -13.2797 -13.2797 -13.0067 -13.0067 8.2643 8.2643 11.6369 11.6369 12.8238 12.8238 14.2320 14.2320 14.7956 14.7956 15.4042 15.4042 16.4499 16.4499 16.8212 16.8212 20.6793 20.6793 20.9989 20.9989 22.2319 22.2319 22.6437 22.6437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4384 0.5611 ( 1514 PWs) bands (ev): -48.9818 -48.9818 -48.9640 -48.9640 -21.9767 -21.9767 -21.9273 -21.9273 -13.5931 -13.5931 -13.4382 -13.4382 -13.2776 -13.2776 -13.0951 -13.0951 8.8592 8.8592 10.6721 10.6721 13.3825 13.3825 14.1592 14.1592 14.4917 14.4917 15.2158 15.2158 16.4520 16.4520 16.6770 16.6770 21.4760 21.4760 22.2621 22.2621 22.5172 22.5172 23.1143 23.1143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4384-0.7481 ( 1510 PWs) bands (ev): -48.9707 -48.9707 -48.9707 -48.9707 -21.9601 -21.9601 -21.9585 -21.9585 -13.5671 -13.5671 -13.5172 -13.5172 -13.2196 -13.2196 -13.1616 -13.1616 9.6480 9.6480 9.6854 9.6854 13.7226 13.7226 13.8471 13.8471 14.7548 14.7548 14.8496 14.8496 16.6608 16.6608 16.7024 16.7024 22.1141 22.1141 22.1616 22.1616 23.2886 23.2886 23.3653 23.3653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6307-0.0000 ( 1522 PWs) bands (ev): -48.9972 -48.9972 -48.9713 -48.9713 -21.9540 -21.9540 -21.8790 -21.8790 -13.5717 -13.5717 -13.4559 -13.4559 -13.1185 -13.1185 -12.9281 -12.9281 8.1055 8.1055 11.1629 11.1629 13.5878 13.5878 14.1853 14.1853 14.4867 14.4867 16.0631 16.0631 17.5513 17.5513 17.6584 17.6584 19.0545 19.0545 19.7673 19.7673 21.7551 21.7551 22.3037 22.3037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6307 0.1870 ( 1516 PWs) bands (ev): -48.9940 -48.9940 -48.9701 -48.9701 -21.9579 -21.9579 -21.8888 -21.8888 -13.5851 -13.5851 -13.4352 -13.4352 -13.1652 -13.1652 -12.9552 -12.9552 8.2108 8.2108 11.4133 11.4133 13.2286 13.2286 14.1089 14.1089 14.7476 14.7476 15.6564 15.6564 17.1494 17.1494 17.2554 17.2554 19.3697 19.3697 20.5710 20.5710 21.8097 21.8097 22.6091 22.6091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6307 0.3741 ( 1516 PWs) bands (ev): -48.9860 -48.9860 -48.9676 -48.9676 -21.9666 -21.9666 -21.9141 -21.9141 -13.6082 -13.6082 -13.4016 -13.4016 -13.2656 -13.2656 -13.0222 -13.0222 8.5230 8.5230 11.5630 11.5630 12.6218 12.6218 14.4071 14.4071 14.8308 14.8308 15.2827 15.2827 16.3628 16.3628 16.7921 16.7921 20.4143 20.4143 21.7530 21.7530 22.1620 22.1620 22.8199 22.8199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6307 0.5611 ( 1506 PWs) bands (ev): -48.9764 -48.9764 -48.9665 -48.9665 -21.9717 -21.9717 -21.9433 -21.9433 -13.6180 -13.6180 -13.4497 -13.4497 -13.2824 -13.2824 -13.0980 -13.0980 9.0359 9.0359 10.6530 10.6530 13.1121 13.1121 13.9201 13.9201 14.6767 14.6767 15.1831 15.1831 16.6427 16.6427 16.7665 16.7665 21.6717 21.6717 22.5632 22.5632 22.8164 22.8164 23.0389 23.0389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6307-0.7481 ( 1502 PWs) bands (ev): -48.9693 -48.9693 -48.9693 -48.9693 -21.9653 -21.9653 -21.9642 -21.9642 -13.6120 -13.6120 -13.5029 -13.5029 -13.2529 -13.2529 -13.1409 -13.1409 9.7201 9.7201 9.7768 9.7768 13.4901 13.4901 13.5347 13.5347 14.7440 14.7440 14.8344 14.8344 16.9340 16.9340 17.0088 17.0088 22.5122 22.5122 22.5647 22.5647 23.2583 23.2583 23.2939 23.2939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8231-0.0000 ( 1516 PWs) bands (ev): -48.9913 -48.9913 -48.9799 -48.9799 -21.9261 -21.9261 -21.8947 -21.8947 -13.5383 -13.5383 -13.4207 -13.4207 -13.0973 -13.0973 -12.9747 -12.9747 7.8808 7.8808 11.8581 11.8581 12.5533 12.5533 14.4383 14.4383 15.2009 15.2009 15.6438 15.6438 17.1235 17.1235 18.0722 18.0722 18.9628 18.9628 20.4016 20.4016 21.3493 21.3493 21.9191 21.9194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8231 0.1870 ( 1517 PWs) bands (ev): -48.9887 -48.9887 -48.9781 -48.9781 -21.9320 -21.9320 -21.9031 -21.9031 -13.5578 -13.5578 -13.4076 -13.4076 -13.1415 -13.1415 -12.9896 -12.9896 8.0288 8.0288 12.0036 12.0036 12.6731 12.6731 14.0319 14.0319 15.2019 15.2019 15.4527 15.4527 16.8138 16.8138 17.7398 17.7398 18.8574 18.8574 20.9629 20.9629 21.5459 21.5459 22.2714 22.2714 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8231 0.3741 ( 1513 PWs) bands (ev): -48.9822 -48.9822 -48.9741 -48.9741 -21.9461 -21.9461 -21.9241 -21.9241 -13.6010 -13.6010 -13.3900 -13.3900 -13.2360 -13.2360 -13.0232 -13.0232 8.4500 8.4500 11.8443 11.8443 12.7531 12.7531 13.6529 13.6529 15.0983 15.0983 15.3981 15.3981 16.6057 16.6057 16.7098 16.7098 19.4075 19.4075 21.5828 21.5828 22.2058 22.2058 22.7007 22.7007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8231 0.5611 ( 1503 PWs) bands (ev): -48.9750 -48.9750 -48.9706 -48.9706 -21.9587 -21.9587 -21.9469 -21.9469 -13.6443 -13.6443 -13.4066 -13.4066 -13.2964 -13.2964 -13.0503 -13.0503 9.0983 9.0983 10.9185 10.9185 12.8788 12.8788 13.3150 13.3150 14.9817 14.9817 15.5050 15.5050 16.5091 16.5091 16.8460 16.8460 20.2015 20.2015 21.9441 21.9441 22.5888 22.5888 23.2281 23.2281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8231-0.7481 ( 1510 PWs) bands (ev): -48.9707 -48.9707 -48.9707 -48.9707 -21.9606 -21.9606 -21.9603 -21.9603 -13.6628 -13.6628 -13.4307 -13.4307 -13.3046 -13.3046 -13.0594 -13.0594 9.8622 9.8622 10.0150 10.0150 12.9840 12.9840 13.0462 13.0462 15.0298 15.0298 15.2001 15.2001 16.9243 16.9243 17.0271 17.0271 21.1700 21.1700 21.2022 21.2022 23.2349 23.2349 23.3071 23.3071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.0154-0.0000 ( 1530 PWs) bands (ev): -49.0036 -49.0036 -48.9745 -48.9745 -21.9310 -21.9310 -21.8608 -21.8608 -13.4802 -13.4802 -13.3412 -13.3412 -13.1089 -13.1089 -12.9889 -12.9889 7.4959 7.4959 11.0334 11.0334 13.3816 13.3816 14.6906 14.6906 15.0542 15.0542 16.1829 16.1829 16.3172 16.3172 18.9058 18.9058 19.6345 19.6345 20.7017 20.7017 20.9238 20.9239 21.2390 21.2390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.0154 0.1870 ( 1520 PWs) bands (ev): -49.0002 -49.0002 -48.9734 -48.9734 -21.9358 -21.9358 -21.8709 -21.8709 -13.5016 -13.5016 -13.3537 -13.3537 -13.1301 -13.1301 -12.9979 -12.9979 7.6658 7.6658 11.2950 11.2950 13.5111 13.5111 13.9638 13.9638 15.1023 15.1023 16.1699 16.1699 16.2293 16.2293 18.5509 18.5509 19.0117 19.0117 20.5690 20.5690 20.9536 20.9536 22.1862 22.1862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.0154 0.3741 ( 1525 PWs) bands (ev): -48.9918 -48.9918 -48.9712 -48.9712 -21.9468 -21.9468 -21.8974 -21.8974 -13.5643 -13.5643 -13.3859 -13.3859 -13.1802 -13.1802 -13.0043 -13.0043 8.1516 8.1516 11.8827 11.8827 12.6101 12.6101 13.5725 13.5725 15.2950 15.2950 15.9833 15.9833 16.3356 16.3356 17.6063 17.6063 18.5163 18.5163 21.0878 21.0878 21.2894 21.2894 22.3192 22.3192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.0154 0.5611 ( 1521 PWs) bands (ev): -48.9818 -48.9818 -48.9706 -48.9706 -21.9543 -21.9543 -21.9277 -21.9277 -13.6338 -13.6338 -13.4347 -13.4347 -13.2108 -13.2108 -13.0004 -13.0004 8.9065 8.9065 11.1159 11.1159 12.5928 12.5928 13.2960 13.2960 15.5215 15.5215 15.8616 15.8616 16.6898 16.6898 16.9832 16.9832 18.7109 18.7109 20.6769 20.6769 22.1098 22.1098 22.6676 22.6677 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 0.9239 0.9239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.0154-0.7481 ( 1514 PWs) bands (ev): -48.9740 -48.9740 -48.9740 -48.9740 -21.9491 -21.9491 -21.9487 -21.9487 -13.6631 -13.6631 -13.4606 -13.4606 -13.2167 -13.2167 -12.9975 -12.9975 9.8120 9.8120 9.9989 9.9989 12.9600 12.9600 12.9764 12.9764 15.5885 15.5885 15.8140 15.8140 16.8586 16.8586 16.8628 16.8628 19.5547 19.5547 19.5608 19.5608 22.9552 22.9552 23.0257 23.0258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308 0.0000 ( 1521 PWs) bands (ev): -49.0167 -49.0167 -48.9679 -48.9679 -21.9429 -21.9429 -21.8192 -21.8192 -13.4265 -13.4265 -13.2832 -13.2832 -13.1344 -13.1344 -12.9557 -12.9557 7.1260 7.1260 10.2420 10.2420 14.4295 14.4295 14.6585 14.6585 15.1342 15.1342 15.6320 15.6320 16.7242 16.7242 19.6084 19.6084 20.1211 20.1211 20.4968 20.4968 20.9317 20.9317 21.4032 21.4032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308 0.1870 ( 1516 PWs) bands (ev): -49.0126 -49.0126 -48.9676 -48.9676 -21.9462 -21.9462 -21.8319 -21.8319 -13.4486 -13.4486 -13.3248 -13.3248 -13.1249 -13.1249 -12.9655 -12.9655 7.3009 7.3009 10.5407 10.5407 13.9998 13.9998 14.6041 14.6041 14.8620 14.8620 15.7187 15.7187 17.2515 17.2515 18.9471 18.9471 19.4853 19.4853 20.1027 20.1027 20.4186 20.4186 22.1903 22.1903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308 0.3741 ( 1514 PWs) bands (ev): -49.0020 -49.0020 -48.9676 -48.9676 -21.9523 -21.9523 -21.8650 -21.8650 -13.5199 -13.5199 -13.4014 -13.4014 -13.1196 -13.1196 -12.9738 -12.9738 7.7992 7.7992 11.2892 11.2892 12.4921 12.4921 14.6159 14.6159 15.4029 15.4029 16.0014 16.0014 16.8468 16.8468 18.1553 18.1553 18.8456 18.8456 20.0195 20.0195 20.6525 20.6525 21.4302 21.4302 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308 0.5611 ( 1525 PWs) bands (ev): -48.9889 -48.9889 -48.9702 -48.9702 -21.9524 -21.9524 -21.9053 -21.9053 -13.5957 -13.5957 -13.4817 -13.4817 -13.1064 -13.1064 -12.9760 -12.9760 8.5708 8.5708 10.8107 10.8107 12.5791 12.5791 14.2512 14.2512 15.7930 15.7930 16.1616 16.1616 16.6787 16.6787 17.5855 17.5855 18.2396 18.2396 19.8327 19.8327 20.6470 20.6470 22.0624 22.0625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3308-0.7481 ( 1526 PWs) bands (ev): -48.9774 -48.9774 -48.9774 -48.9774 -21.9374 -21.9374 -21.9369 -21.9369 -13.6255 -13.6255 -13.5184 -13.5184 -13.0963 -13.0963 -12.9778 -12.9778 9.5318 9.5318 9.6410 9.6410 13.5511 13.5511 13.5664 13.5664 15.8081 15.8081 15.9179 15.9179 17.2524 17.2524 17.3370 17.3370 18.4685 18.4685 18.5725 18.5725 21.4252 21.4252 21.4991 21.4991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1385-0.0000 ( 1508 PWs) bands (ev): -49.0246 -49.0246 -48.9627 -48.9627 -21.9565 -21.9565 -21.7928 -21.7928 -13.4433 -13.4433 -13.2713 -13.2713 -13.0984 -13.0984 -12.9319 -12.9319 6.8319 6.8319 10.1260 10.1260 14.5306 14.5306 14.9842 14.9842 15.2970 15.2970 15.3718 15.3718 16.8689 16.8689 19.7757 19.7757 19.9396 19.9396 20.4107 20.4107 20.8232 20.8232 22.0983 22.0983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1385 0.1870 ( 1512 PWs) bands (ev): -49.0201 -49.0201 -48.9628 -48.9628 -21.9584 -21.9584 -21.8074 -21.8074 -13.4614 -13.4614 -13.3050 -13.3050 -13.1040 -13.1040 -12.9401 -12.9401 7.0212 7.0212 10.4226 10.4226 13.9253 13.9253 14.8830 14.8830 15.3002 15.3002 15.3964 15.3964 17.9058 17.9058 18.9571 18.9571 19.1957 19.1957 19.6000 19.6000 20.8634 20.8634 22.4451 22.4451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1385 0.3741 ( 1516 PWs) bands (ev): -49.0081 -49.0081 -48.9643 -48.9643 -21.9606 -21.9606 -21.8453 -21.8453 -13.5175 -13.5175 -13.3865 -13.3865 -13.1067 -13.1067 -12.9533 -12.9533 7.5550 7.5550 11.1578 11.1578 12.4628 12.4628 15.1476 15.1476 15.5727 15.5727 15.7410 15.7410 17.5172 17.5172 18.1448 18.1448 18.7311 18.7311 19.8267 19.8267 20.4356 20.4356 21.5511 21.5511 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 0.7322 0.7322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1385 0.5611 ( 1522 PWs) bands (ev): -48.9928 -48.9928 -48.9690 -48.9690 -21.9544 -21.9544 -21.8922 -21.8922 -13.5692 -13.5692 -13.4916 -13.4916 -13.0728 -13.0728 -12.9779 -12.9779 8.3680 8.3680 10.6509 10.6509 12.6860 12.6860 14.9800 14.9800 15.7028 15.7028 16.1542 16.1542 16.4891 16.4891 17.4784 17.4784 18.7648 18.7648 19.8389 19.8389 20.8295 20.8295 20.9893 20.9893 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 0.1871 0.1871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1385-0.7481 ( 1522 PWs) bands (ev): -48.9787 -48.9787 -48.9787 -48.9787 -21.9318 -21.9318 -21.9318 -21.9318 -13.5644 -13.5644 -13.5644 -13.5644 -13.0209 -13.0209 -13.0209 -13.0209 9.4158 9.4158 9.4158 9.4158 13.9578 13.9578 13.9578 13.9578 15.9095 15.9095 15.9095 15.9095 16.7727 16.7727 16.7727 16.7727 19.5842 19.5842 19.5842 19.5842 20.2023 20.2023 20.2023 20.2023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0538-0.0000 ( 1524 PWs) bands (ev): -49.0254 -49.0254 -48.9591 -48.9591 -21.9707 -21.9707 -21.7907 -21.7907 -13.5019 -13.5019 -13.3006 -13.3006 -13.0572 -13.0572 -12.9310 -12.9310 6.8065 6.8065 10.5856 10.5856 14.1733 14.1733 14.9716 14.9716 15.2524 15.2524 15.4118 15.4118 17.1667 17.1667 19.1904 19.1904 19.7432 19.7432 20.3825 20.3825 20.6640 20.6640 21.7589 21.7589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0538 0.1870 ( 1519 PWs) bands (ev): -49.0207 -49.0207 -48.9595 -48.9595 -21.9717 -21.9717 -21.8055 -21.8055 -13.5101 -13.5101 -13.3164 -13.3164 -13.0901 -13.0901 -12.9409 -12.9409 7.0063 7.0063 10.8736 10.8736 13.8475 13.8475 14.6378 14.6378 15.1092 15.1092 15.6064 15.6064 17.6662 17.6662 18.3820 18.3820 18.9731 18.9731 20.4612 20.4612 20.8260 20.8260 22.1524 22.1524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0538 0.3741 ( 1522 PWs) bands (ev): -49.0083 -49.0083 -48.9614 -48.9614 -21.9716 -21.9716 -21.8445 -21.8445 -13.5443 -13.5443 -13.3585 -13.3585 -13.1500 -13.1500 -12.9622 -12.9622 7.5684 7.5684 11.6410 11.6410 12.3759 12.3759 14.8159 14.8159 15.2697 15.2697 15.8746 15.8746 16.7928 16.7928 17.8041 17.8041 18.9540 18.9540 20.4128 20.4128 21.0766 21.0766 21.8366 21.8367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0538 0.5611 ( 1524 PWs) bands (ev): -48.9922 -48.9922 -48.9669 -48.9669 -21.9620 -21.9620 -21.8935 -21.8935 -13.5821 -13.5821 -13.4428 -13.4428 -13.1476 -13.1476 -12.9936 -12.9936 8.4207 8.4207 10.8313 10.8313 12.7496 12.7496 14.5011 14.5011 15.5586 15.5586 15.9252 15.9252 16.1975 16.1975 17.1131 17.1131 19.2203 19.2203 20.5665 20.5665 21.2715 21.2715 22.0271 22.0271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0538-0.7481 ( 1524 PWs) bands (ev): -48.9774 -48.9774 -48.9774 -48.9774 -21.9364 -21.9364 -21.9355 -21.9355 -13.5916 -13.5916 -13.4940 -13.4940 -13.1246 -13.1246 -13.0165 -13.0165 9.4707 9.4707 9.5616 9.5616 13.7801 13.7801 13.8105 13.8105 15.5095 15.5095 15.6013 15.6013 16.6264 16.6264 16.6589 16.6589 19.7028 19.7028 19.7465 19.7465 21.9392 21.9392 22.0078 22.0078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2461-0.0000 ( 1516 PWs) bands (ev): -49.0193 -49.0193 -48.9585 -48.9585 -21.9792 -21.9792 -21.8112 -21.8112 -13.5565 -13.5565 -13.3508 -13.3508 -13.0902 -13.0902 -12.9093 -12.9093 7.1599 7.1599 11.2351 11.2351 13.2346 13.2346 14.9485 14.9485 15.1038 15.1038 15.7572 15.7572 17.6123 17.6123 18.2672 18.2672 19.4491 19.4491 19.7442 19.7442 20.6088 20.6088 21.6177 21.6177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2461 0.1870 ( 1516 PWs) bands (ev): -49.0148 -49.0148 -48.9586 -48.9586 -21.9803 -21.9803 -21.8251 -21.8251 -13.5580 -13.5580 -13.3522 -13.3522 -13.1314 -13.1314 -12.9332 -12.9332 7.3427 7.3427 11.4840 11.4840 13.3842 13.3842 14.1703 14.1703 15.1882 15.1882 15.6905 15.6905 17.2105 17.2105 17.9104 17.9104 19.2344 19.2344 20.1331 20.1331 21.3884 21.3884 21.9337 21.9337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2461 0.3741 ( 1517 PWs) bands (ev): -49.0030 -49.0030 -48.9600 -48.9600 -21.9802 -21.9802 -21.8617 -21.8617 -13.5723 -13.5723 -13.3464 -13.3464 -13.2302 -13.2302 -12.9857 -12.9857 7.8562 7.8562 11.8893 11.8893 12.7510 12.7510 14.0424 14.0424 15.0336 15.0336 15.7551 15.7551 16.3802 16.3802 17.1180 17.1180 19.6788 19.6788 20.8942 20.8942 21.7635 21.7635 22.5788 22.5789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2461 0.5611 ( 1518 PWs) bands (ev): -48.9879 -48.9879 -48.9646 -48.9646 -21.9715 -21.9715 -21.9075 -21.9075 -13.5914 -13.5914 -13.3988 -13.3988 -13.2559 -13.2559 -13.0420 -13.0420 8.6371 8.6371 10.8638 10.8638 13.1434 13.1434 14.0683 14.0683 14.9453 14.9453 15.5051 15.5051 16.2517 16.2517 16.6859 16.6859 20.2104 20.2104 21.6246 21.6246 22.2723 22.2723 22.7117 22.7117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2461-0.7481 ( 1522 PWs) bands (ev): -48.9740 -48.9740 -48.9740 -48.9740 -21.9481 -21.9481 -21.9466 -21.9466 -13.5949 -13.5949 -13.4508 -13.4508 -13.2311 -13.2311 -13.0732 -13.0732 9.5969 9.5969 9.7026 9.7026 13.6397 13.6397 13.7534 13.7534 15.0634 15.0634 15.2293 15.2293 16.4523 16.4523 16.4931 16.4931 20.9123 20.9123 20.9215 20.9215 23.1908 23.1909 23.2624 23.2624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5846 0.0000 ( 1516 PWs) bands (ev): -48.9971 -48.9971 -48.9713 -48.9713 -21.9539 -21.9539 -21.8789 -21.8789 -13.5715 -13.5715 -13.4566 -13.4566 -13.1166 -13.1166 -12.9292 -12.9292 8.1055 8.1055 11.1433 11.1433 13.6310 13.6310 14.3344 14.3344 14.4964 14.4964 15.7630 15.7630 17.3901 17.3901 17.5420 17.5420 19.4898 19.4898 20.4450 20.4450 21.4641 21.4642 21.7785 21.7785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5846 0.1870 ( 1510 PWs) bands (ev): -48.9940 -48.9940 -48.9700 -48.9700 -21.9577 -21.9577 -21.8888 -21.8888 -13.5862 -13.5862 -13.4329 -13.4329 -13.1665 -13.1665 -12.9548 -12.9548 8.2114 8.2114 11.3593 11.3593 13.4968 13.4968 13.9744 13.9744 14.8621 14.8621 15.3661 15.3661 17.0531 17.0531 17.2187 17.2187 19.7868 19.7868 20.7992 20.7992 21.7978 21.7978 22.2239 22.2240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5846 0.3741 ( 1514 PWs) bands (ev): -48.9860 -48.9860 -48.9675 -48.9675 -21.9665 -21.9665 -21.9141 -21.9141 -13.6088 -13.6088 -13.3981 -13.3981 -13.2695 -13.2695 -13.0212 -13.0212 8.5261 8.5261 11.4235 11.4235 12.9714 12.9714 14.3212 14.3212 14.6886 14.6886 15.1763 15.1763 16.4269 16.4269 16.7541 16.7541 20.6828 20.6828 21.7284 21.7284 22.1434 22.1434 22.8043 22.8043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5846 0.5611 ( 1508 PWs) bands (ev): -48.9765 -48.9765 -48.9664 -48.9664 -21.9716 -21.9716 -21.9435 -21.9435 -13.6099 -13.6099 -13.4707 -13.4707 -13.2628 -13.2628 -13.1049 -13.1049 9.0413 9.0413 10.6182 10.6182 13.3286 13.3286 13.8292 13.8292 14.5690 14.5690 15.1365 15.1365 16.6705 16.6705 16.7384 16.7384 21.8661 21.8661 22.5336 22.5336 22.7361 22.7361 23.0633 23.0633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5846-0.7481 ( 1508 PWs) bands (ev): -48.9693 -48.9693 -48.9693 -48.9693 -21.9648 -21.9648 -21.9648 -21.9648 -13.5658 -13.5658 -13.5658 -13.5658 -13.1887 -13.1887 -13.1887 -13.1887 9.7476 9.7476 9.7476 9.7476 13.5391 13.5391 13.5391 13.5391 14.7553 14.7553 14.7553 14.7553 16.9558 16.9558 16.9558 16.9558 22.5795 22.5795 22.5795 22.5795 23.3321 23.3321 23.3321 23.3321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3923 0.0000 ( 1522 PWs) bands (ev): -49.0012 -49.0012 -48.9701 -48.9701 -21.9539 -21.9539 -21.8669 -21.8669 -13.5581 -13.5581 -13.4181 -13.4181 -13.1105 -13.1105 -12.9415 -12.9415 7.8312 7.8312 11.4440 11.4440 13.0706 13.0706 14.5522 14.5522 14.8931 14.8931 15.7151 15.7151 17.3411 17.3411 17.7567 17.7567 19.3620 19.3620 20.4274 20.4274 21.3385 21.3385 21.6942 21.6943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3923 0.1870 ( 1515 PWs) bands (ev): -48.9978 -48.9978 -48.9690 -48.9690 -21.9575 -21.9575 -21.8773 -21.8773 -13.5711 -13.5711 -13.4027 -13.4027 -13.1580 -13.1580 -12.9625 -12.9625 7.9716 7.9716 11.6261 11.6261 13.2128 13.2128 14.0164 14.0164 15.0221 15.0221 15.4458 15.4458 16.9545 16.9545 17.4656 17.4656 19.5733 19.5733 20.5004 20.5004 21.8116 21.8117 22.0973 22.0974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3923 0.3741 ( 1511 PWs) bands (ev): -48.9891 -48.9891 -48.9671 -48.9671 -21.9654 -21.9654 -21.9041 -21.9041 -13.5997 -13.5997 -13.3766 -13.3766 -13.2596 -13.2596 -13.0143 -13.0143 8.3724 8.3724 11.6437 11.6437 13.0279 13.0279 13.8923 13.8923 14.8028 14.8028 15.3687 15.3687 16.5115 16.5115 16.7646 16.7646 20.0396 20.0396 21.2261 21.2261 22.2924 22.2924 22.8418 22.8418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3923 0.5611 ( 1510 PWs) bands (ev): -48.9788 -48.9788 -48.9669 -48.9669 -21.9691 -21.9691 -21.9360 -21.9360 -13.6225 -13.6225 -13.4280 -13.4280 -13.2798 -13.2798 -13.0700 -13.0700 8.9956 8.9956 10.7859 10.7859 13.1797 13.1797 13.6201 13.6201 14.7413 14.7413 15.3392 15.3392 16.4980 16.4980 16.7741 16.7741 20.7287 20.7287 22.1727 22.1727 22.4360 22.4360 23.3461 23.3461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3923-0.7481 ( 1514 PWs) bands (ev): -48.9707 -48.9707 -48.9707 -48.9707 -21.9603 -21.9603 -21.9598 -21.9598 -13.6276 -13.6276 -13.4753 -13.4753 -13.2608 -13.2608 -13.0973 -13.0973 9.7657 9.7657 9.8646 9.8646 13.2903 13.2903 13.3937 13.3937 14.8818 14.8818 15.0298 15.0298 16.8254 16.8254 16.9033 16.9033 21.5640 21.5640 21.5979 21.5979 23.3156 23.3156 23.3745 23.3745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2000 0.0000 ( 1522 PWs) bands (ev): -49.0095 -49.0095 -48.9684 -48.9684 -21.9497 -21.9497 -21.8415 -21.8415 -13.5048 -13.5048 -13.3452 -13.3452 -13.1003 -13.1003 -12.9652 -12.9652 7.3923 7.3923 11.0732 11.0732 13.4531 13.4531 14.7585 14.7585 14.9815 14.9815 15.8151 15.8151 16.8938 16.8938 18.6699 18.6699 19.6397 19.6397 20.4828 20.4828 20.9361 20.9361 21.1515 21.1515 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 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2000 0.1870 ( 1515 PWs) bands (ev): -49.0057 -49.0057 -48.9678 -48.9678 -21.9532 -21.9532 -21.8530 -21.8530 -13.5205 -13.5205 -13.3504 -13.3504 -13.1335 -13.1335 -12.9762 -12.9762 7.5659 7.5659 11.3326 11.3326 13.6186 13.6186 13.9737 13.9737 15.0474 15.0474 15.8062 15.8062 16.7379 16.7379 18.1640 18.1640 19.5332 19.5332 20.0345 20.0345 21.3186 21.3186 22.1061 22.1061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2000 0.3741 ( 1518 PWs) bands (ev): -48.9960 -48.9960 -48.9670 -48.9670 -21.9600 -21.9600 -21.8835 -21.8835 -13.5684 -13.5684 -13.3703 -13.3703 -13.1997 -13.1997 -12.9960 -12.9960 8.0593 8.0593 11.8865 11.8865 12.6299 12.6299 13.7979 13.7979 15.1369 15.1369 15.8770 15.8770 16.3782 16.3782 17.3600 17.3600 19.0420 19.0420 20.7269 20.7269 21.7308 21.7308 22.4657 22.4657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2000 0.5611 ( 1519 PWs) bands (ev): -48.9840 -48.9840 -48.9684 -48.9684 -21.9613 -21.9613 -21.9199 -21.9199 -13.6223 -13.6223 -13.4250 -13.4250 -13.2232 -13.2232 -13.0117 -13.0117 8.8209 8.8209 11.0301 11.0301 12.7506 12.7506 13.5362 13.5362 15.3395 15.3395 15.7353 15.7353 16.5021 16.5021 16.9068 16.9068 19.1997 19.1997 20.9612 20.9612 22.1159 22.1159 22.8405 22.8405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2000-0.7481 ( 1516 PWs) bands (ev): -48.9740 -48.9740 -48.9740 -48.9740 -21.9488 -21.9488 -21.9481 -21.9481 -13.6448 -13.6448 -13.4578 -13.4578 -13.2209 -13.2209 -13.0180 -13.0180 9.7425 9.7425 9.9015 9.9015 13.1572 13.1572 13.2037 13.2037 15.4127 15.4127 15.6112 15.6112 16.7358 16.7358 16.7518 16.7518 19.9636 19.9636 19.9704 19.9704 23.0704 23.0704 23.1513 23.1513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0076 0.0000 ( 1521 PWs) bands (ev): -49.0167 -49.0167 -48.9679 -48.9679 -21.9429 -21.9429 -21.8192 -21.8192 -13.4265 -13.4265 -13.2832 -13.2832 -13.1344 -13.1344 -12.9557 -12.9557 7.1260 7.1260 10.2420 10.2420 14.4295 14.4295 14.6585 14.6585 15.1342 15.1342 15.6320 15.6320 16.7242 16.7242 19.6084 19.6084 20.1211 20.1211 20.4969 20.4969 20.9317 20.9318 21.4035 21.4037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0076 0.1870 ( 1516 PWs) bands (ev): -49.0126 -49.0126 -48.9676 -48.9676 -21.9462 -21.9462 -21.8319 -21.8319 -13.4486 -13.4486 -13.3248 -13.3248 -13.1249 -13.1249 -12.9655 -12.9655 7.3009 7.3009 10.5407 10.5407 13.9998 13.9998 14.6041 14.6041 14.8620 14.8620 15.7187 15.7187 17.2515 17.2515 18.9471 18.9471 19.4853 19.4853 20.1027 20.1027 20.4186 20.4186 22.1903 22.1903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0076 0.3741 ( 1514 PWs) bands (ev): -49.0020 -49.0020 -48.9676 -48.9676 -21.9523 -21.9523 -21.8650 -21.8650 -13.5199 -13.5199 -13.4014 -13.4014 -13.1196 -13.1196 -12.9738 -12.9738 7.7992 7.7992 11.2892 11.2892 12.4921 12.4921 14.6159 14.6159 15.4029 15.4029 16.0014 16.0014 16.8468 16.8468 18.1553 18.1553 18.8456 18.8456 20.0195 20.0195 20.6525 20.6525 21.4302 21.4302 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0076 0.5611 ( 1525 PWs) bands (ev): -48.9889 -48.9889 -48.9702 -48.9702 -21.9524 -21.9524 -21.9053 -21.9053 -13.5957 -13.5957 -13.4817 -13.4817 -13.1064 -13.1064 -12.9760 -12.9760 8.5708 8.5708 10.8107 10.8107 12.5791 12.5791 14.2512 14.2512 15.7930 15.7930 16.1616 16.1616 16.6787 16.6787 17.5855 17.5855 18.2396 18.2396 19.8327 19.8327 20.6470 20.6470 22.0624 22.0624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0076-0.7481 ( 1526 PWs) bands (ev): -48.9774 -48.9774 -48.9774 -48.9774 -21.9374 -21.9374 -21.9369 -21.9369 -13.6255 -13.6255 -13.5184 -13.5184 -13.0963 -13.0963 -12.9778 -12.9778 9.5318 9.5318 9.6410 9.6410 13.5511 13.5511 13.5664 13.5664 15.8081 15.8081 15.9179 15.9179 17.2524 17.2524 17.3370 17.3370 18.4685 18.4685 18.5725 18.5725 21.4252 21.4252 21.4991 21.4991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3538 0.0000 ( 1500 PWs) bands (ev): -49.0194 -49.0194 -48.9678 -48.9678 -21.9392 -21.9392 -21.8103 -21.8103 -13.3846 -13.3846 -13.2263 -13.2263 -13.2010 -13.2010 -12.9383 -12.9383 7.0539 7.0539 9.8814 9.8814 14.5281 14.5281 14.9950 14.9950 15.3053 15.3053 15.3344 15.3344 16.7045 16.7045 19.8839 19.8839 19.9872 19.9872 20.6785 20.6785 21.2305 21.2305 21.8447 21.8447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3538 0.1870 ( 1502 PWs) bands (ev): -49.0152 -49.0152 -48.9676 -48.9676 -21.9425 -21.9425 -21.8236 -21.8236 -13.4062 -13.4062 -13.3249 -13.3249 -13.1335 -13.1335 -12.9493 -12.9493 7.2226 7.2226 10.1867 10.1867 14.0649 14.0649 14.6852 14.6852 15.2274 15.2274 15.4428 15.4428 17.9642 17.9642 18.8400 18.8400 19.4168 19.4168 19.9174 19.9174 20.4616 20.4616 22.5564 22.5564 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3538 0.3741 ( 1520 PWs) bands (ev): -49.0044 -49.0044 -48.9680 -48.9680 -21.9489 -21.9489 -21.8580 -21.8580 -13.4834 -13.4834 -13.4322 -13.4322 -13.0855 -13.0855 -12.9631 -12.9631 7.7042 7.7042 10.9199 10.9199 12.5625 12.5625 14.9886 14.9886 15.6971 15.6971 15.7841 15.7841 17.4524 17.4524 18.4693 18.4693 19.1635 19.1635 19.3462 19.3462 19.9129 19.9129 21.7638 21.7638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3538 0.5611 ( 1528 PWs) bands (ev): -48.9908 -48.9908 -48.9710 -48.9710 -21.9485 -21.9485 -21.8995 -21.8995 -13.5630 -13.5630 -13.5264 -13.5264 -13.0427 -13.0427 -12.9759 -12.9759 8.4526 8.4526 10.5851 10.5851 12.6581 12.6581 14.8519 14.8519 16.0128 16.0128 16.2669 16.2669 16.5549 16.5549 17.9192 17.9192 18.4499 18.4499 19.2289 19.2289 20.4133 20.4133 20.7804 20.7804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3538-0.7481 ( 1532 PWs) bands (ev): -48.9788 -48.9788 -48.9788 -48.9788 -21.9326 -21.9326 -21.9326 -21.9326 -13.5804 -13.5804 -13.5804 -13.5804 -13.0025 -13.0025 -13.0025 -13.0025 9.4354 9.4354 9.4354 9.4354 13.8864 13.8864 13.8864 13.8864 16.1335 16.1335 16.1335 16.1335 17.0517 17.0517 17.0517 17.0517 19.1539 19.1539 19.1539 19.1539 19.6793 19.6793 19.6793 19.6793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.7448 ev ! total energy = -294.08025526 Ry Harris-Foulkes estimate = -294.08025523 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.36888535 Ry hartree contribution = 29.56772067 Ry xc contribution = -87.73324313 Ry ewald contribution = -212.54581401 Ry smearing contrib. (-TS) = -0.00003345 Ry convergence has been achieved in 10 iterations Writing output data file TaB.save init_run : 12.90s CPU 25.15s WALL ( 1 calls) electrons : 210.61s CPU 214.81s WALL ( 1 calls) Called by init_run: wfcinit : 7.27s CPU 8.20s WALL ( 1 calls) potinit : 0.18s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 184.06s CPU 185.94s WALL ( 10 calls) sum_band : 25.06s CPU 25.53s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.95s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.54s WALL ( 11 calls) newd : 1.26s CPU 1.47s WALL ( 11 calls) mix_rho : 0.10s CPU 1.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.35s WALL ( 3570 calls) cegterg : 178.50s CPU 179.86s WALL ( 1700 calls) Called by sum_band: sum_band:bec : 2.64s CPU 3.41s WALL ( 1700 calls) addusdens : 0.24s CPU 0.25s WALL ( 10 calls) Called by *egterg: h_psi : 103.48s CPU 107.09s WALL ( 6452 calls) s_psi : 9.78s CPU 9.99s WALL ( 6452 calls) g_psi : 0.05s CPU 0.14s WALL ( 4582 calls) cdiaghg : 42.85s CPU 42.41s WALL ( 6282 calls) cegterg:over : 11.88s CPU 10.56s WALL ( 4582 calls) cegterg:upda : 0.46s CPU 1.24s WALL ( 4582 calls) cegterg:last : 0.25s CPU 0.64s WALL ( 1700 calls) Called by h_psi: h_psi:vloc : 85.37s CPU 88.17s WALL ( 6452 calls) h_psi:vnl : 18.06s CPU 18.75s WALL ( 6452 calls) add_vuspsi : 5.12s CPU 7.27s WALL ( 6452 calls) General routines calbec : 17.66s CPU 15.46s WALL ( 8152 calls) fft : 0.46s CPU 1.68s WALL ( 325 calls) ffts : 0.05s CPU 0.05s WALL ( 84 calls) fftw : 96.88s CPU 98.79s WALL ( 833904 calls) interpolate : 0.14s CPU 0.14s WALL ( 84 calls) Parallel routines fft_scatter : 62.25s CPU 62.77s WALL ( 834313 calls) PWSCF : 3m59.50s CPU 4m37.34s WALL This run was terminated on: 5:47:38 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=