Program PWSCF v.5.1.1 starts on 6Oct2015 at 21:33:22 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 14 4 750 292 47 Max 28 15 5 757 305 52 Sum 1339 719 219 36173 14267 2365 bravais-lattice index = 14 lattice parameter (alat) = 7.1788 a.u. unit-cell volume = 362.7971 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 7.178811 celldm(2)= 1.000000 celldm(3)= 0.985321 celldm(4)= 0.056100 celldm(5)= 0.056100 celldm(6)= 0.059797 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.059797 0.998211 0.000000 ) a(3) = ( 0.055277 0.052065 0.982391 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.059905 -0.053093 ) b(2) = ( 0.000000 1.001793 -0.053093 ) b(3) = ( 0.000000 0.000000 1.017925 ) PseudoPot. # 1 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1454179), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2908357), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4362536), wk = 0.0058309 k( 5) = ( 0.0000000 0.1431132 -0.0075847), wk = 0.0058309 k( 6) = ( 0.0000000 0.1431132 0.1378332), wk = 0.0058309 k( 7) = ( 0.0000000 0.1431132 0.2832510), wk = 0.0058309 k( 8) = ( 0.0000000 0.1431132 0.4286689), wk = 0.0058309 k( 9) = ( 0.0000000 0.1431132 -0.4438383), wk = 0.0058309 k( 10) = ( 0.0000000 0.1431132 -0.2984204), wk = 0.0058309 k( 11) = ( 0.0000000 0.1431132 -0.1530026), wk = 0.0058309 k( 12) = ( 0.0000000 0.2862265 -0.0151694), wk = 0.0058309 k( 13) = ( 0.0000000 0.2862265 0.1302485), wk = 0.0058309 k( 14) = ( 0.0000000 0.2862265 0.2756663), wk = 0.0058309 k( 15) = ( 0.0000000 0.2862265 0.4210842), wk = 0.0058309 k( 16) = ( 0.0000000 0.2862265 -0.4514230), wk = 0.0058309 k( 17) = ( 0.0000000 0.2862265 -0.3060051), wk = 0.0058309 k( 18) = ( 0.0000000 0.2862265 -0.1605872), wk = 0.0058309 k( 19) = ( 0.0000000 0.4293397 -0.0227541), wk = 0.0058309 k( 20) = ( 0.0000000 0.4293397 0.1226638), wk = 0.0058309 k( 21) = ( 0.0000000 0.4293397 0.2680816), wk = 0.0058309 k( 22) = ( 0.0000000 0.4293397 0.4134995), wk = 0.0058309 k( 23) = ( 0.0000000 0.4293397 -0.4590077), wk = 0.0058309 k( 24) = ( 0.0000000 0.4293397 -0.3135898), wk = 0.0058309 k( 25) = ( 0.0000000 0.4293397 -0.1681719), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0085578 -0.0075847), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0085578 0.1378332), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0085578 0.2832510), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0085578 0.4286689), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0085578 -0.4438383), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0085578 -0.2984204), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0085578 -0.1530026), wk = 0.0058309 k( 33) = ( 0.1428571 0.1345554 -0.0151694), wk = 0.0058309 k( 34) = ( 0.1428571 0.1345554 0.1302485), wk = 0.0058309 k( 35) = ( 0.1428571 0.1345554 0.2756663), wk = 0.0058309 k( 36) = ( 0.1428571 0.1345554 0.4210842), wk = 0.0058309 k( 37) = ( 0.1428571 0.1345554 -0.4514230), wk = 0.0058309 k( 38) = ( 0.1428571 0.1345554 -0.3060051), wk = 0.0058309 k( 39) = ( 0.1428571 0.1345554 -0.1605872), wk = 0.0058309 k( 40) = ( 0.1428571 0.2776687 -0.0227541), wk = 0.0058309 k( 41) = ( 0.1428571 0.2776687 0.1226638), wk = 0.0058309 k( 42) = ( 0.1428571 0.2776687 0.2680816), wk = 0.0058309 k( 43) = ( 0.1428571 0.2776687 0.4134995), wk = 0.0058309 k( 44) = ( 0.1428571 0.2776687 -0.4590077), wk = 0.0058309 k( 45) = ( 0.1428571 0.2776687 -0.3135898), wk = 0.0058309 k( 46) = ( 0.1428571 0.2776687 -0.1681719), wk = 0.0058309 k( 47) = ( 0.1428571 0.4207819 -0.0303388), wk = 0.0058309 k( 48) = ( 0.1428571 0.4207819 0.1150791), wk = 0.0058309 k( 49) = ( 0.1428571 0.4207819 0.2604970), wk = 0.0058309 k( 50) = ( 0.1428571 0.4207819 0.4059148), wk = 0.0058309 k( 51) = ( 0.1428571 0.4207819 -0.4665923), wk = 0.0058309 k( 52) = ( 0.1428571 0.4207819 -0.3211745), wk = 0.0058309 k( 53) = ( 0.1428571 0.4207819 -0.1757566), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4378975 0.0151694), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4378975 0.1605872), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4378975 0.3060051), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4378975 0.4514230), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4378975 -0.4210842), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4378975 -0.2756663), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4378975 -0.1302485), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2947843 0.0075847), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2947843 0.1530026), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2947843 0.2984204), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2947843 0.4438383), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2947843 -0.4286689), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2947843 -0.2832510), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2947843 -0.1378332), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1516710 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1516710 0.1454179), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1516710 0.2908357), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1516710 0.4362536), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1516710 -0.4362536), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1516710 -0.2908357), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1516710 -0.1454179), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0171156 -0.0151694), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0171156 0.1302485), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0171156 0.2756663), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0171156 0.4210842), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0171156 -0.4514230), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0171156 -0.3060051), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0171156 -0.1605872), wk = 0.0058309 k( 82) = ( 0.2857143 0.1259976 -0.0227541), wk = 0.0058309 k( 83) = ( 0.2857143 0.1259976 0.1226638), wk = 0.0058309 k( 84) = ( 0.2857143 0.1259976 0.2680816), wk = 0.0058309 k( 85) = ( 0.2857143 0.1259976 0.4134995), wk = 0.0058309 k( 86) = ( 0.2857143 0.1259976 -0.4590077), wk = 0.0058309 k( 87) = ( 0.2857143 0.1259976 -0.3135898), wk = 0.0058309 k( 88) = ( 0.2857143 0.1259976 -0.1681719), wk = 0.0058309 k( 89) = ( 0.2857143 0.2691109 -0.0303388), wk = 0.0058309 k( 90) = ( 0.2857143 0.2691109 0.1150791), wk = 0.0058309 k( 91) = ( 0.2857143 0.2691109 0.2604970), wk = 0.0058309 k( 92) = ( 0.2857143 0.2691109 0.4059148), wk = 0.0058309 k( 93) = ( 0.2857143 0.2691109 -0.4665923), wk = 0.0058309 k( 94) = ( 0.2857143 0.2691109 -0.3211745), wk = 0.0058309 k( 95) = ( 0.2857143 0.2691109 -0.1757566), wk = 0.0058309 k( 96) = ( 0.2857143 0.4122241 -0.0379235), wk = 0.0058309 k( 97) = ( 0.2857143 0.4122241 0.1074944), wk = 0.0058309 k( 98) = ( 0.2857143 0.4122241 0.2529123), wk = 0.0058309 k( 99) = ( 0.2857143 0.4122241 0.3983301), wk = 0.0058309 k( 100) = ( 0.2857143 0.4122241 -0.4741770), wk = 0.0058309 k( 101) = ( 0.2857143 0.4122241 -0.3287592), wk = 0.0058309 k( 102) = ( 0.2857143 0.4122241 -0.1833413), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4464553 0.0075847), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4464553 0.1530026), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4464553 0.2984204), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4464553 0.4438383), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4464553 -0.4286689), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4464553 -0.2832510), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4464553 -0.1378332), wk = 0.0058309 k( 110) = ( 0.2857143 -0.3033421 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.3033421 0.1454179), wk = 0.0058309 k( 112) = ( 0.2857143 -0.3033421 0.2908357), wk = 0.0058309 k( 113) = ( 0.2857143 -0.3033421 0.4362536), wk = 0.0058309 k( 114) = ( 0.2857143 -0.3033421 -0.4362536), wk = 0.0058309 k( 115) = ( 0.2857143 -0.3033421 -0.2908357), wk = 0.0058309 k( 116) = ( 0.2857143 -0.3033421 -0.1454179), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1602289 -0.0075847), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1602289 0.1378332), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1602289 0.2832510), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1602289 0.4286689), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1602289 -0.4438383), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1602289 -0.2984204), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1602289 -0.1530026), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0256734 -0.0227541), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0256734 0.1226638), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0256734 0.2680816), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0256734 0.4134995), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0256734 -0.4590077), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0256734 -0.3135898), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0256734 -0.1681719), wk = 0.0058309 k( 131) = ( 0.4285714 0.1174398 -0.0303388), wk = 0.0058309 k( 132) = ( 0.4285714 0.1174398 0.1150791), wk = 0.0058309 k( 133) = ( 0.4285714 0.1174398 0.2604970), wk = 0.0058309 k( 134) = ( 0.4285714 0.1174398 0.4059148), wk = 0.0058309 k( 135) = ( 0.4285714 0.1174398 -0.4665923), wk = 0.0058309 k( 136) = ( 0.4285714 0.1174398 -0.3211745), wk = 0.0058309 k( 137) = ( 0.4285714 0.1174398 -0.1757566), wk = 0.0058309 k( 138) = ( 0.4285714 0.2605530 -0.0379235), wk = 0.0058309 k( 139) = ( 0.4285714 0.2605530 0.1074944), wk = 0.0058309 k( 140) = ( 0.4285714 0.2605530 0.2529123), wk = 0.0058309 k( 141) = ( 0.4285714 0.2605530 0.3983301), wk = 0.0058309 k( 142) = ( 0.4285714 0.2605530 -0.4741770), wk = 0.0058309 k( 143) = ( 0.4285714 0.2605530 -0.3287592), wk = 0.0058309 k( 144) = ( 0.4285714 0.2605530 -0.1833413), wk = 0.0058309 k( 145) = ( 0.4285714 0.4036663 -0.0455081), wk = 0.0058309 k( 146) = ( 0.4285714 0.4036663 0.0999097), wk = 0.0058309 k( 147) = ( 0.4285714 0.4036663 0.2453276), wk = 0.0058309 k( 148) = ( 0.4285714 0.4036663 0.3907454), wk = 0.0058309 k( 149) = ( 0.4285714 0.4036663 -0.4817617), wk = 0.0058309 k( 150) = ( 0.4285714 0.4036663 -0.3363439), wk = 0.0058309 k( 151) = ( 0.4285714 0.4036663 -0.1909260), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4550131 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4550131 0.1454179), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4550131 0.2908357), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4550131 0.4362536), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4550131 -0.4362536), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4550131 -0.2908357), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4550131 -0.1454179), wk = 0.0058309 k( 159) = ( 0.4285714 -0.3118999 -0.0075847), wk = 0.0058309 k( 160) = ( 0.4285714 -0.3118999 0.1378332), wk = 0.0058309 k( 161) = ( 0.4285714 -0.3118999 0.2832510), wk = 0.0058309 k( 162) = ( 0.4285714 -0.3118999 0.4286689), wk = 0.0058309 k( 163) = ( 0.4285714 -0.3118999 -0.4438383), wk = 0.0058309 k( 164) = ( 0.4285714 -0.3118999 -0.2984204), wk = 0.0058309 k( 165) = ( 0.4285714 -0.3118999 -0.1530026), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1687867 -0.0151694), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1687867 0.1302485), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1687867 0.2756663), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1687867 0.4210842), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1687867 -0.4514230), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1687867 -0.3060051), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1687867 -0.1605872), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 36173 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14267 G-vectors FFT dimensions: ( 32, 32, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 78, 26) NL pseudopotentials 0.04 Mb ( 39, 62) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 750) G-vector shells 0.01 Mb ( 711) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 78, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 62, 2, 26) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 17.98112, renormalised to 18.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 61.4 secs per-process dynamical memory: 35.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 79.1 secs total energy = -91.68843121 Ry Harris-Foulkes estimate = -91.88144880 Ry estimated scf accuracy < 0.48255357 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 2.0 total cpu time spent up to now is 87.6 secs total energy = -91.68528181 Ry Harris-Foulkes estimate = -91.72744926 Ry estimated scf accuracy < 0.09023978 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.01E-04, avg # of iterations = 3.7 total cpu time spent up to now is 98.8 secs total energy = -91.69640039 Ry Harris-Foulkes estimate = -91.69781905 Ry estimated scf accuracy < 0.00832751 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-05, avg # of iterations = 2.5 total cpu time spent up to now is 107.0 secs total energy = -91.69632138 Ry Harris-Foulkes estimate = -91.69673009 Ry estimated scf accuracy < 0.00280471 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 2.2 total cpu time spent up to now is 114.7 secs total energy = -91.69645248 Ry Harris-Foulkes estimate = -91.69644171 Ry estimated scf accuracy < 0.00001739 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.66E-08, avg # of iterations = 4.4 total cpu time spent up to now is 127.6 secs total energy = -91.69646149 Ry Harris-Foulkes estimate = -91.69645876 Ry estimated scf accuracy < 0.00000477 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 2.0 total cpu time spent up to now is 138.9 secs total energy = -91.69646309 Ry Harris-Foulkes estimate = -91.69646238 Ry estimated scf accuracy < 0.00000052 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 147.8 secs total energy = -91.69646331 Ry Harris-Foulkes estimate = -91.69646317 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 156.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1795 PWs) bands (ev): -25.5135 -25.5135 -13.9297 -13.9297 -9.0916 -9.0916 -8.8431 -8.8431 -8.7970 -8.7970 -0.9048 -0.9048 0.4871 0.4871 0.4989 0.4989 0.5897 0.5897 7.1254 7.1254 7.2186 7.2186 10.4075 10.4075 11.6174 11.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1454 ( 1796 PWs) bands (ev): -25.5085 -25.5085 -13.9240 -13.9239 -9.1069 -9.1011 -8.8600 -8.8577 -8.8017 -8.7980 -1.0752 -1.0750 0.1875 0.1876 0.4881 0.4881 0.9754 0.9761 7.3474 7.3475 7.4749 7.4759 10.5577 10.5593 11.4096 11.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2908 ( 1793 PWs) bands (ev): -25.4971 -25.4971 -13.9113 -13.9112 -9.1547 -9.1475 -8.8938 -8.8884 -8.7872 -8.7852 -1.4499 -1.4499 0.0251 0.0256 0.4877 0.4877 1.3185 1.3197 7.6926 7.6926 8.2457 8.2468 10.8811 10.8835 10.9105 10.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4363 ( 1793 PWs) bands (ev): -25.4880 -25.4880 -13.9015 -13.9014 -9.2059 -9.2031 -8.9025 -8.9002 -8.7718 -8.7712 -1.7275 -1.7274 -0.0256 -0.0253 0.4869 0.4869 1.5064 1.5069 8.0701 8.0701 8.8339 8.8343 10.4176 10.4177 11.1582 11.1592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431-0.0076 ( 1798 PWs) bands (ev): -25.5092 -25.5092 -13.9261 -13.9260 -9.1059 -9.0975 -8.8586 -8.8506 -8.8042 -8.8002 -1.0426 -1.0422 0.1677 0.1687 0.5484 0.5501 0.9084 0.9099 7.2664 7.2676 7.5372 7.5382 10.4568 10.4581 11.4634 11.4651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431 0.1378 ( 1797 PWs) bands (ev): -25.5043 -25.5043 -13.9162 -13.9161 -9.1205 -9.1116 -8.8765 -8.8677 -8.8149 -8.8062 -1.2371 -1.2369 0.3025 0.3066 0.3502 0.3546 1.1185 1.1198 7.5525 7.5548 7.7114 7.7131 10.3270 10.3284 11.2806 11.2816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431 0.2833 ( 1799 PWs) bands (ev): -25.4932 -25.4932 -13.8978 -13.8976 -9.1685 -9.1595 -8.9174 -8.9078 -8.8078 -8.8010 -1.5154 -1.5150 0.0984 0.0993 0.3712 0.3719 1.4288 1.4297 7.9112 7.9130 8.3426 8.3433 10.1688 10.1702 11.1689 11.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1431 0.4287 ( 1793 PWs) bands (ev): -25.4841 -25.4841 -13.8848 -13.8847 -9.2205 -9.2156 -8.9335 -8.9278 -8.7947 -8.7910 -1.7050 -1.7043 -0.0408 -0.0400 0.4082 0.4089 1.5728 1.5735 8.0986 8.1001 8.8722 8.8726 10.3227 10.3233 11.1714 11.1725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431-0.4438 ( 1793 PWs) bands (ev): -25.4840 -25.4840 -13.8868 -13.8868 -9.2184 -9.2159 -8.9318 -8.9286 -8.7936 -8.7896 -1.6524 -1.6517 -0.1341 -0.1335 0.4229 0.4238 1.5525 1.5535 7.9884 7.9899 8.9578 8.9587 10.7267 10.7277 11.4227 11.4248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431-0.2984 ( 1797 PWs) bands (ev): -25.4929 -25.4929 -13.9023 -13.9022 -9.1646 -9.1580 -8.9148 -8.9086 -8.8061 -8.7986 -1.3558 -1.3552 -0.2011 -0.2002 0.4262 0.4274 1.4155 1.4167 7.7220 7.7237 8.4571 8.4579 11.0336 11.0354 11.5571 11.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431-0.1530 ( 1795 PWs) bands (ev): -25.5041 -25.5041 -13.9198 -13.9197 -9.1173 -9.1093 -8.8710 -8.8685 -8.8160 -8.8064 -1.0510 -1.0503 -0.1149 -0.1140 0.4502 0.4513 1.1803 1.1811 7.4592 7.4614 7.7568 7.7581 10.7154 10.7171 11.6808 11.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2862-0.0152 ( 1798 PWs) bands (ev): -25.4994 -25.4994 -13.9181 -13.9180 -9.1439 -9.1336 -8.8898 -8.8795 -8.7930 -8.7908 -1.3558 -1.3552 -0.0115 -0.0108 0.5418 0.5424 1.2307 1.2322 7.6182 7.6192 8.2724 8.2734 10.5338 10.5354 10.9893 10.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2862 0.1302 ( 1802 PWs) bands (ev): -25.4948 -25.4948 -13.9025 -13.9023 -9.1599 -9.1478 -8.9159 -8.9029 -8.8109 -8.8067 -1.4518 -1.4515 0.0711 0.0729 0.3939 0.3954 1.3848 1.3871 7.8504 7.8514 8.3732 8.3744 10.1339 10.1350 11.0128 11.0147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2862 0.2757 ( 1788 PWs) bands (ev): -25.4840 -25.4840 -13.8717 -13.8714 -9.2067 -9.1930 -8.9853 -8.9699 -8.8153 -8.8108 -1.5637 -1.5632 -0.0332 -0.0323 0.3251 0.3253 1.5771 1.5788 7.9561 7.9572 8.7780 8.7787 9.9511 9.9520 11.5945 11.6000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2862 0.4211 ( 1785 PWs) bands (ev): -25.4752 -25.4752 -13.8488 -13.8486 -9.2585 -9.2503 -9.0241 -9.0150 -8.8073 -8.8045 -1.6401 -1.6392 -0.1717 -0.1712 0.3732 0.3739 1.6321 1.6334 7.7713 7.7724 9.1899 9.1906 10.3836 10.3841 11.4769 11.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2862-0.4514 ( 1792 PWs) bands (ev): -25.4751 -25.4751 -13.8514 -13.8513 -9.2550 -9.2532 -9.0187 -9.0171 -8.8063 -8.8031 -1.5614 -1.5604 -0.3029 -0.3018 0.3984 0.3995 1.5985 1.5995 7.6976 7.6991 9.3111 9.3125 10.9629 10.9640 11.3592 11.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2862-0.3060 ( 1783 PWs) bands (ev): -25.4836 -25.4836 -13.8774 -13.8773 -9.2018 -9.1939 -8.9792 -8.9708 -8.8134 -8.8074 -1.3502 -1.3489 -0.3977 -0.3959 0.3981 0.3997 1.5255 1.5262 7.7361 7.7382 8.9720 8.9733 11.1974 11.1993 11.6313 11.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2862-0.1606 ( 1793 PWs) bands (ev): -25.4944 -25.4944 -13.9070 -13.9069 -9.1558 -9.1463 -8.9117 -8.9047 -8.8101 -8.8040 -1.2715 -1.2706 -0.2462 -0.2449 0.4369 0.4382 1.3830 1.3838 7.7098 7.7120 8.4319 8.4326 10.8174 10.8183 11.5533 11.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4293-0.0228 ( 1797 PWs) bands (ev): -25.4915 -25.4915 -13.9120 -13.9119 -9.1834 -9.1793 -8.8993 -8.8952 -8.7794 -8.7786 -1.5956 -1.5954 -0.0759 -0.0757 0.5354 0.5356 1.4133 1.4140 8.0140 8.0146 8.8367 8.8373 10.2835 10.2839 10.8621 10.8628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4293 0.1227 ( 1794 PWs) bands (ev): -25.4869 -25.4869 -13.8933 -13.8932 -9.2012 -9.1919 -8.9354 -8.9246 -8.8004 -8.7981 -1.5914 -1.5910 -0.0894 -0.0877 0.4229 0.4243 1.5214 1.5233 8.0942 8.0951 8.8094 8.8097 10.3186 10.3196 10.9085 10.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4293 0.2681 ( 1788 PWs) bands (ev): -25.4765 -25.4765 -13.8527 -13.8525 -9.2481 -9.2341 -9.0317 -9.0159 -8.8092 -8.8070 -1.5795 -1.5788 -0.2079 -0.2063 0.3707 0.3716 1.6225 1.6241 7.7903 7.7909 9.1150 9.1162 10.4195 10.4207 11.4900 11.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4293 0.4135 ( 1777 PWs) bands (ev): -25.4680 -25.4680 -13.8203 -13.8202 -9.2984 -9.2904 -9.0931 -9.0845 -8.8042 -8.8031 -1.6004 -1.5999 -0.2817 -0.2813 0.4068 0.4070 1.6265 1.6274 7.4344 7.4345 9.3857 9.3862 10.6652 10.6659 11.1190 11.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4293-0.4590 ( 1776 PWs) bands (ev): -25.4679 -25.4679 -13.8214 -13.8214 -9.2965 -9.2927 -9.0898 -9.0855 -8.8037 -8.8026 -1.5629 -1.5623 -0.3404 -0.3394 0.4168 0.4176 1.6094 1.6096 7.4196 7.4205 9.4495 9.4504 10.8997 10.9010 11.0420 11.0436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4293-0.3136 ( 1781 PWs) bands (ev): -25.4763 -25.4763 -13.8552 -13.8551 -9.2462 -9.2352 -9.0282 -9.0158 -8.8081 -8.8057 -1.4915 -1.4904 -0.3497 -0.3478 0.3956 0.3970 1.5913 1.5920 7.7159 7.7175 9.2470 9.2483 10.9850 10.9855 11.3219 11.3255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4293-0.1682 ( 1786 PWs) bands (ev): -25.4867 -25.4867 -13.8953 -13.8952 -9.1994 -9.1917 -8.9335 -8.9254 -8.7992 -8.7970 -1.5289 -1.5281 -0.1939 -0.1925 0.4343 0.4357 1.5073 1.5082 7.9968 7.9988 8.8871 8.8880 10.5936 10.5942 11.2264 11.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0086-0.0076 ( 1798 PWs) bands (ev): -25.5092 -25.5092 -13.9261 -13.9260 -9.1059 -9.0975 -8.8586 -8.8506 -8.8042 -8.8002 -1.0426 -1.0422 0.1677 0.1687 0.5484 0.5501 0.9084 0.9099 7.2664 7.2676 7.5372 7.5382 10.4568 10.4581 11.4632 11.4648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0086 0.1378 ( 1797 PWs) bands (ev): -25.5043 -25.5043 -13.9162 -13.9161 -9.1205 -9.1116 -8.8765 -8.8677 -8.8149 -8.8062 -1.2371 -1.2369 0.3025 0.3066 0.3502 0.3546 1.1185 1.1198 7.5525 7.5548 7.7114 7.7131 10.3270 10.3284 11.2806 11.2816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0086 0.2833 ( 1799 PWs) bands (ev): -25.4932 -25.4932 -13.8978 -13.8976 -9.1685 -9.1595 -8.9174 -8.9078 -8.8078 -8.8010 -1.5154 -1.5150 0.0984 0.0993 0.3712 0.3720 1.4288 1.4297 7.9112 7.9130 8.3426 8.3433 10.1688 10.1702 11.1689 11.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0086 0.4287 ( 1793 PWs) bands (ev): -25.4841 -25.4841 -13.8848 -13.8847 -9.2205 -9.2156 -8.9335 -8.9278 -8.7947 -8.7910 -1.7050 -1.7043 -0.0408 -0.0400 0.4082 0.4089 1.5728 1.5735 8.0986 8.1001 8.8722 8.8726 10.3227 10.3233 11.1714 11.1725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0086-0.4438 ( 1793 PWs) bands (ev): -25.4840 -25.4840 -13.8868 -13.8868 -9.2184 -9.2159 -8.9318 -8.9286 -8.7936 -8.7896 -1.6524 -1.6517 -0.1341 -0.1335 0.4229 0.4238 1.5525 1.5535 7.9884 7.9899 8.9578 8.9587 10.7267 10.7277 11.4227 11.4248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0086-0.2984 ( 1797 PWs) bands (ev): -25.4929 -25.4929 -13.9023 -13.9022 -9.1646 -9.1580 -8.9148 -8.9086 -8.8061 -8.7986 -1.3558 -1.3552 -0.2011 -0.2002 0.4262 0.4274 1.4155 1.4167 7.7220 7.7237 8.4571 8.4579 11.0336 11.0354 11.5571 11.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0086-0.1530 ( 1795 PWs) bands (ev): -25.5041 -25.5041 -13.9198 -13.9197 -9.1173 -9.1093 -8.8710 -8.8685 -8.8160 -8.8064 -1.0510 -1.0503 -0.1149 -0.1140 0.4502 0.4513 1.1803 1.1811 7.4592 7.4614 7.7568 7.7581 10.7154 10.7171 11.6808 11.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1346-0.0152 ( 1800 PWs) bands (ev): -25.5050 -25.5050 -13.9178 -13.9177 -9.1157 -9.1143 -8.8691 -8.8682 -8.8133 -8.8106 -1.2047 -1.2046 0.3036 0.3037 0.3650 0.3652 1.0770 1.0776 7.5370 7.5381 7.7328 7.7329 10.1024 10.1029 11.5465 11.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1346 0.1302 ( 1799 PWs) bands (ev): -25.5004 -25.5004 -13.9059 -13.9058 -9.1282 -9.1249 -8.8820 -8.8819 -8.8303 -8.8270 -1.3575 -1.3574 0.2982 0.2983 0.3513 0.3519 1.2023 1.2036 7.8195 7.8195 7.9065 7.9066 10.1854 10.1860 11.0646 11.0650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1346 0.2757 ( 1811 PWs) bands (ev): -25.4895 -25.4895 -13.8847 -13.8846 -9.1736 -9.1679 -8.9227 -8.9187 -8.8337 -8.8322 -1.5571 -1.5568 0.1061 0.1067 0.2936 0.2937 1.4755 1.4760 8.1928 8.1928 8.4189 8.4196 10.3268 10.3273 10.5833 10.5837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1346 0.4211 ( 1799 PWs) bands (ev): -25.4804 -25.4804 -13.8702 -13.8701 -9.2254 -9.2227 -8.9405 -8.9384 -8.8260 -8.8257 -1.6927 -1.6921 -0.0452 -0.0441 0.2917 0.2918 1.5891 1.5894 8.3431 8.3432 8.7574 8.7580 10.5452 10.5458 10.8526 10.8534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1346-0.4514 ( 1791 PWs) bands (ev): -25.4801 -25.4801 -13.8732 -13.8731 -9.2240 -9.2217 -8.9407 -8.9384 -8.8255 -8.8250 -1.6135 -1.6128 -0.1801 -0.1787 0.2956 0.2956 1.5867 1.5872 8.1855 8.1856 8.8134 8.8134 11.0853 11.0863 11.5399 11.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1346-0.3060 ( 1796 PWs) bands (ev): -25.4888 -25.4888 -13.8913 -13.8913 -9.1709 -9.1643 -8.9227 -8.9179 -8.8340 -8.8317 -1.3259 -1.3249 -0.2874 -0.2857 0.3023 0.3023 1.5131 1.5135 7.9246 7.9247 8.4869 8.4882 11.2938 11.2945 11.7538 11.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1346-0.1606 ( 1790 PWs) bands (ev): -25.4999 -25.4999 -13.9112 -13.9112 -9.1271 -9.1214 -8.8769 -8.8751 -8.8382 -8.8302 -1.1347 -1.1341 -0.0993 -0.0976 0.3059 0.3059 1.3356 1.3356 7.7456 7.7457 7.8651 7.8668 10.4374 10.4382 11.9535 11.9551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2777-0.0228 ( 1791 PWs) bands (ev): -25.4954 -25.4954 -13.9038 -13.9037 -9.1548 -9.1529 -8.9063 -8.9037 -8.8128 -8.8079 -1.4300 -1.4297 0.0680 0.0696 0.4220 0.4233 1.3361 1.3370 7.8698 7.8716 8.3748 8.3755 9.8974 9.8979 11.2139 11.2145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2777 0.1227 ( 1804 PWs) bands (ev): -25.4910 -25.4910 -13.8890 -13.8889 -9.1646 -9.1595 -8.9179 -8.9124 -8.8406 -8.8378 -1.4970 -1.4965 0.0777 0.0795 0.3264 0.3272 1.4222 1.4242 8.1224 8.1241 8.4752 8.4768 10.1030 10.1052 10.6867 10.6878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2777 0.2681 ( 1792 PWs) bands (ev): -25.4804 -25.4804 -13.8593 -13.8591 -9.2028 -9.1944 -8.9744 -8.9645 -8.8558 -8.8539 -1.5836 -1.5833 -0.0519 -0.0502 0.2031 0.2043 1.5879 1.5893 8.2910 8.2920 8.8229 8.8239 10.1716 10.1735 11.1240 11.1294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2777 0.4135 ( 1794 PWs) bands (ev): -25.4717 -25.4717 -13.8370 -13.8368 -9.2522 -9.2468 -9.0102 -9.0045 -8.8507 -8.8493 -1.6577 -1.6573 -0.1836 -0.1820 0.1907 0.1920 1.6589 1.6595 8.1439 8.1442 9.0727 9.0733 10.6282 10.6292 11.3799 11.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2777-0.4590 ( 1791 PWs) bands (ev): -25.4714 -25.4714 -13.8391 -13.8390 -9.2516 -9.2486 -9.0091 -9.0071 -8.8519 -8.8498 -1.5908 -1.5901 -0.3002 -0.2983 0.1918 0.1930 1.6891 1.6895 8.0444 8.0450 9.0935 9.0947 11.1860 11.1876 11.5933 11.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2777-0.3136 ( 1792 PWs) bands (ev): -25.4797 -25.4797 -13.8640 -13.8640 -9.2031 -9.1962 -8.9752 -8.9679 -8.8588 -8.8546 -1.4081 -1.4072 -0.3516 -0.3493 0.2008 0.2022 1.6737 1.6742 8.0252 8.0264 8.8737 8.8752 11.0409 11.0426 11.6542 11.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2777-0.1682 ( 1787 PWs) bands (ev): -25.4904 -25.4904 -13.8927 -13.8927 -9.1657 -9.1602 -8.9195 -8.9130 -8.8451 -8.8375 -1.3572 -1.3567 -0.1294 -0.1276 0.2466 0.2484 1.5377 1.5385 7.9658 7.9681 8.4729 8.4737 10.2337 10.2351 11.7202 11.7208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4208-0.0303 ( 1794 PWs) bands (ev): -25.4876 -25.4876 -13.8949 -13.8948 -9.2003 -9.1924 -8.9298 -8.9198 -8.8045 -8.7979 -1.5807 -1.5804 -0.0857 -0.0839 0.4585 0.4600 1.4680 1.4685 8.0756 8.0777 8.8678 8.8686 10.1013 10.1021 11.0535 11.0546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4208 0.1151 ( 1802 PWs) bands (ev): -25.4832 -25.4832 -13.8784 -13.8782 -9.2084 -9.1997 -8.9414 -8.9315 -8.8392 -8.8298 -1.5821 -1.5811 -0.0928 -0.0905 0.3173 0.3180 1.5263 1.5279 8.3234 8.3250 8.7309 8.7318 10.4246 10.4256 10.7900 10.7913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4208 0.2605 ( 1793 PWs) bands (ev): -25.4729 -25.4729 -13.8407 -13.8405 -9.2426 -9.2310 -9.0179 -9.0056 -8.8558 -8.8492 -1.5976 -1.5966 -0.2188 -0.2168 0.1962 0.1969 1.6442 1.6454 8.1371 8.1373 9.0444 9.0456 10.6661 10.6684 11.3821 11.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4208 0.4059 ( 1779 PWs) bands (ev): -25.4644 -25.4644 -13.8099 -13.8098 -9.2875 -9.2798 -9.0763 -9.0689 -8.8497 -8.8459 -1.6508 -1.6503 -0.3084 -0.3066 0.1853 0.1864 1.7166 1.7171 7.8106 7.8111 9.3305 9.3308 10.8863 10.8871 11.3248 11.3281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4208-0.4666 ( 1785 PWs) bands (ev): -25.4643 -25.4643 -13.8099 -13.8099 -9.2881 -9.2845 -9.0759 -9.0733 -8.8506 -8.8478 -1.6342 -1.6340 -0.3527 -0.3509 0.1853 0.1869 1.7793 1.7799 7.7573 7.7579 9.3610 9.3620 10.9392 10.9421 11.2901 11.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4208-0.3212 ( 1783 PWs) bands (ev): -25.4724 -25.4724 -13.8407 -13.8406 -9.2467 -9.2377 -9.0233 -9.0133 -8.8559 -8.8524 -1.5531 -1.5525 -0.3314 -0.3294 0.1979 0.1998 1.7854 1.7865 7.9504 7.9519 9.1863 9.1883 10.8901 10.8912 11.2354 11.2391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4208-0.1758 ( 1783 PWs) bands (ev): -25.4828 -25.4828 -13.8783 -13.8783 -9.2123 -9.2034 -8.9504 -8.9394 -8.8357 -8.8307 -1.5439 -1.5435 -0.1816 -0.1802 0.2985 0.3007 1.6518 1.6530 8.0857 8.0882 8.9171 8.9185 10.4106 10.4127 11.2398 11.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4379 0.0152 ( 1787 PWs) bands (ev): -25.4874 -25.4874 -13.8975 -13.8973 -9.2032 -9.1853 -8.9346 -8.9136 -8.8037 -8.7966 -1.5261 -1.5255 -0.1818 -0.1802 0.4752 0.4769 1.4504 1.4510 7.9650 7.9669 8.9331 8.9344 10.5678 10.5682 11.1597 11.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4379 0.1606 ( 1787 PWs) bands (ev): -25.4828 -25.4828 -13.8818 -13.8816 -9.2098 -9.1942 -8.9439 -8.9289 -8.8383 -8.8299 -1.4950 -1.4937 -0.2344 -0.2321 0.3207 0.3213 1.5283 1.5289 8.2011 8.2026 8.7400 8.7411 10.9176 10.9185 11.4317 11.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4379 0.3060 ( 1788 PWs) bands (ev): -25.4726 -25.4726 -13.8430 -13.8429 -9.2438 -9.2311 -9.0186 -9.0070 -8.8569 -8.8494 -1.5251 -1.5235 -0.3376 -0.3356 0.2014 0.2020 1.6731 1.6734 8.0269 8.0279 9.0848 9.0863 11.2561 11.2581 11.4709 11.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4379 0.4514 ( 1782 PWs) bands (ev): -25.4642 -25.4642 -13.8099 -13.8099 -9.2900 -9.2835 -9.0785 -9.0726 -8.8509 -8.8466 -1.6313 -1.6302 -0.3509 -0.3495 0.1908 0.1920 1.7773 1.7779 7.7180 7.7191 9.4190 9.4199 10.9465 10.9493 11.2202 11.2265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4379-0.4211 ( 1786 PWs) bands (ev): -25.4642 -25.4642 -13.8082 -13.8081 -9.2918 -9.2864 -9.0807 -9.0762 -8.8525 -8.8487 -1.6667 -1.6658 -0.3045 -0.3030 0.1755 0.1771 1.8482 1.8491 7.7104 7.7111 9.3693 9.3701 10.7104 10.7123 11.1702 11.1748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4379-0.2757 ( 1783 PWs) bands (ev): -25.4725 -25.4725 -13.8392 -13.8391 -9.2495 -9.2370 -9.0267 -9.0142 -8.8584 -8.8526 -1.6048 -1.6041 -0.2297 -0.2277 0.1637 0.1657 1.8261 1.8273 7.9910 7.9917 9.0835 9.0856 10.5705 10.5728 11.2216 11.2230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4379-0.1302 ( 1786 PWs) bands (ev): -25.4828 -25.4828 -13.8788 -13.8786 -9.2153 -9.1990 -8.9540 -8.9357 -8.8361 -8.8303 -1.5501 -1.5498 -0.1755 -0.1741 0.3055 0.3077 1.6482 1.6497 8.0813 8.0831 8.9087 8.9106 10.5390 10.5423 11.1018 11.1042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2948 0.0076 ( 1788 PWs) bands (ev): -25.4950 -25.4950 -13.9096 -13.9094 -9.1608 -9.1359 -8.9179 -8.8885 -8.8132 -8.8053 -1.2709 -1.2703 -0.2304 -0.2288 0.4860 0.4880 1.3214 1.3226 7.6686 7.6698 8.4521 8.4532 11.0328 11.0363 11.2920 11.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2948 0.1530 ( 1790 PWs) bands (ev): -25.4903 -25.4903 -13.8967 -13.8965 -9.1675 -9.1473 -8.9216 -8.9054 -8.8433 -8.8369 -1.2598 -1.2586 -0.3130 -0.3108 0.3332 0.3338 1.4631 1.4638 7.9169 7.9187 8.4432 8.4442 11.2292 11.2326 11.6792 11.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2948 0.2984 ( 1784 PWs) bands (ev): -25.4797 -25.4797 -13.8645 -13.8643 -9.2055 -9.1946 -8.9761 -8.9682 -8.8619 -8.8502 -1.4131 -1.4116 -0.3401 -0.3382 0.2154 0.2165 1.6653 1.6660 7.9969 7.9990 8.8972 8.8978 10.9856 10.9872 11.7327 11.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2948 0.4438 ( 1787 PWs) bands (ev): -25.4712 -25.4712 -13.8370 -13.8369 -9.2579 -9.2543 -9.0187 -9.0146 -8.8534 -8.8468 -1.6102 -1.6088 -0.2924 -0.2915 0.2098 0.2114 1.7939 1.7948 7.8701 7.8721 9.3140 9.3155 10.8122 10.8129 11.2985 11.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2948-0.4287 ( 1793 PWs) bands (ev): -25.4713 -25.4713 -13.8354 -13.8352 -9.2600 -9.2543 -9.0213 -9.0155 -8.8550 -8.8484 -1.6559 -1.6546 -0.2011 -0.2003 0.1711 0.1728 1.8382 1.8392 7.9143 7.9160 9.2068 9.2076 10.5457 10.5461 11.2299 11.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2948-0.2833 ( 1789 PWs) bands (ev): -25.4798 -25.4798 -13.8608 -13.8606 -9.2099 -9.1972 -8.9810 -8.9698 -8.8649 -8.8531 -1.5365 -1.5357 -0.0445 -0.0421 0.0613 0.0639 1.7558 1.7569 8.1288 8.1305 8.7465 8.7479 10.2332 10.2355 11.5883 11.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2948-0.1378 ( 1791 PWs) bands (ev): -25.4904 -25.4904 -13.8938 -13.8936 -9.1718 -9.1509 -8.9268 -8.9044 -8.8471 -8.8364 -1.3752 -1.3747 -0.1162 -0.1142 0.2714 0.2735 1.5251 1.5265 7.9319 7.9331 8.4802 8.4816 10.4302 10.4331 11.5174 11.5196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1517 0.0000 ( 1789 PWs) bands (ev): -25.5047 -25.5047 -13.9224 -13.9222 -9.1200 -9.1002 -8.8761 -8.8515 -8.8200 -8.8099 -1.0350 -1.0344 -0.1184 -0.1170 0.5130 0.5155 1.1126 1.1141 7.3904 7.3912 7.7950 7.7964 10.7932 10.7957 11.6315 11.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1517 0.1454 ( 1790 PWs) bands (ev): -25.4998 -25.4998 -13.9120 -13.9118 -9.1310 -9.1155 -8.8791 -8.8671 -8.8463 -8.8270 -1.1545 -1.1538 -0.0915 -0.0900 0.3442 0.3450 1.3153 1.3161 7.6870 7.6900 7.8958 7.8981 10.6384 10.6406 11.7074 11.7088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1517 0.2908 ( 1786 PWs) bands (ev): -25.4889 -25.4889 -13.8888 -13.8886 -9.1764 -9.1678 -8.9274 -8.9175 -8.8420 -8.8262 -1.4331 -1.4323 -0.0949 -0.0939 0.2553 0.2567 1.5675 1.5683 7.9464 7.9492 8.4990 8.4994 10.4202 10.4221 11.7417 11.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1517 0.4363 ( 1779 PWs) bands (ev): -25.4800 -25.4800 -13.8702 -13.8701 -9.2310 -9.2270 -8.9531 -8.9466 -8.8274 -8.8193 -1.6540 -1.6529 -0.1335 -0.1331 0.2973 0.2988 1.7027 1.7035 8.0306 8.0331 9.0063 9.0075 10.5625 10.5644 11.3288 11.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1517-0.4363 ( 1779 PWs) bands (ev): -25.4800 -25.4800 -13.8702 -13.8701 -9.2310 -9.2270 -8.9531 -8.9466 -8.8274 -8.8193 -1.6540 -1.6529 -0.1335 -0.1331 0.2973 0.2988 1.7027 1.7035 8.0306 8.0331 9.0063 9.0075 10.5625 10.5644 11.3288 11.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1517-0.2908 ( 1786 PWs) bands (ev): -25.4889 -25.4889 -13.8888 -13.8886 -9.1764 -9.1678 -8.9274 -8.9175 -8.8420 -8.8262 -1.4331 -1.4323 -0.0949 -0.0939 0.2553 0.2567 1.5675 1.5683 7.9464 7.9492 8.4990 8.4994 10.4202 10.4221 11.7417 11.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1517-0.1454 ( 1790 PWs) bands (ev): -25.4998 -25.4998 -13.9120 -13.9118 -9.1310 -9.1155 -8.8791 -8.8671 -8.8463 -8.8270 -1.1545 -1.1538 -0.0915 -0.0900 0.3442 0.3450 1.3153 1.3161 7.6870 7.6900 7.8958 7.8981 10.6384 10.6406 11.7074 11.7088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0171-0.0152 ( 1798 PWs) bands (ev): -25.4994 -25.4994 -13.9181 -13.9180 -9.1439 -9.1336 -8.8898 -8.8795 -8.7930 -8.7908 -1.3558 -1.3552 -0.0115 -0.0108 0.5418 0.5424 1.2307 1.2322 7.6182 7.6192 8.2724 8.2734 10.5338 10.5354 10.9893 10.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0171 0.1302 ( 1802 PWs) bands (ev): -25.4948 -25.4948 -13.9025 -13.9023 -9.1599 -9.1478 -8.9159 -8.9029 -8.8109 -8.8067 -1.4518 -1.4515 0.0711 0.0729 0.3939 0.3954 1.3848 1.3871 7.8504 7.8514 8.3732 8.3744 10.1339 10.1350 11.0128 11.0147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0171 0.2757 ( 1788 PWs) bands (ev): -25.4840 -25.4840 -13.8717 -13.8714 -9.2067 -9.1930 -8.9853 -8.9699 -8.8153 -8.8108 -1.5637 -1.5632 -0.0332 -0.0323 0.3251 0.3253 1.5771 1.5788 7.9561 7.9572 8.7780 8.7787 9.9511 9.9520 11.5947 11.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0171 0.4211 ( 1785 PWs) bands (ev): -25.4752 -25.4752 -13.8488 -13.8486 -9.2585 -9.2503 -9.0241 -9.0150 -8.8073 -8.8045 -1.6401 -1.6392 -0.1717 -0.1712 0.3732 0.3739 1.6321 1.6334 7.7713 7.7724 9.1899 9.1906 10.3836 10.3841 11.4769 11.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0171-0.4514 ( 1792 PWs) bands (ev): -25.4751 -25.4751 -13.8514 -13.8513 -9.2550 -9.2532 -9.0187 -9.0171 -8.8063 -8.8031 -1.5614 -1.5604 -0.3029 -0.3018 0.3984 0.3995 1.5985 1.5995 7.6976 7.6991 9.3111 9.3125 10.9629 10.9640 11.3592 11.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0171-0.3060 ( 1783 PWs) bands (ev): -25.4836 -25.4836 -13.8774 -13.8773 -9.2018 -9.1939 -8.9792 -8.9708 -8.8134 -8.8074 -1.3502 -1.3489 -0.3977 -0.3959 0.3981 0.3997 1.5255 1.5262 7.7361 7.7382 8.9720 8.9733 11.1974 11.1993 11.6313 11.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0171-0.1606 ( 1793 PWs) bands (ev): -25.4944 -25.4944 -13.9070 -13.9069 -9.1558 -9.1463 -8.9117 -8.9047 -8.8101 -8.8040 -1.2715 -1.2706 -0.2462 -0.2449 0.4369 0.4382 1.3830 1.3838 7.7098 7.7120 8.4319 8.4326 10.8174 10.8183 11.5533 11.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.1260-0.0228 ( 1791 PWs) bands (ev): -25.4954 -25.4954 -13.9038 -13.9037 -9.1548 -9.1529 -8.9063 -8.9037 -8.8128 -8.8079 -1.4300 -1.4297 0.0680 0.0696 0.4220 0.4233 1.3361 1.3370 7.8698 7.8716 8.3748 8.3755 9.8974 9.8979 11.2139 11.2145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.1260 0.1227 ( 1804 PWs) bands (ev): -25.4910 -25.4910 -13.8890 -13.8889 -9.1646 -9.1595 -8.9179 -8.9124 -8.8406 -8.8378 -1.4970 -1.4965 0.0777 0.0795 0.3264 0.3272 1.4222 1.4242 8.1224 8.1241 8.4752 8.4768 10.1030 10.1052 10.6867 10.6878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.1260 0.2681 ( 1792 PWs) bands (ev): -25.4804 -25.4804 -13.8593 -13.8591 -9.2028 -9.1944 -8.9744 -8.9645 -8.8558 -8.8539 -1.5836 -1.5833 -0.0519 -0.0502 0.2031 0.2043 1.5879 1.5893 8.2910 8.2920 8.8229 8.8239 10.1716 10.1735 11.1240 11.1294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.1260 0.4135 ( 1794 PWs) bands (ev): -25.4717 -25.4717 -13.8370 -13.8368 -9.2522 -9.2468 -9.0102 -9.0045 -8.8507 -8.8493 -1.6577 -1.6573 -0.1836 -0.1820 0.1907 0.1920 1.6589 1.6595 8.1439 8.1442 9.0727 9.0733 10.6282 10.6292 11.3799 11.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.1260-0.4590 ( 1791 PWs) bands (ev): -25.4714 -25.4714 -13.8391 -13.8390 -9.2516 -9.2486 -9.0091 -9.0071 -8.8519 -8.8498 -1.5908 -1.5901 -0.3002 -0.2983 0.1918 0.1930 1.6891 1.6895 8.0444 8.0450 9.0935 9.0947 11.1860 11.1876 11.5933 11.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.1260-0.3136 ( 1792 PWs) bands (ev): -25.4797 -25.4797 -13.8640 -13.8640 -9.2031 -9.1962 -8.9752 -8.9679 -8.8588 -8.8546 -1.4081 -1.4072 -0.3516 -0.3493 0.2008 0.2022 1.6737 1.6742 8.0252 8.0264 8.8737 8.8752 11.0409 11.0426 11.6542 11.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.1260-0.1682 ( 1787 PWs) bands (ev): -25.4904 -25.4904 -13.8927 -13.8927 -9.1657 -9.1602 -8.9195 -8.9130 -8.8451 -8.8375 -1.3572 -1.3567 -0.1294 -0.1276 0.2466 0.2484 1.5377 1.5385 7.9658 7.9681 8.4729 8.4737 10.2337 10.2351 11.7202 11.7208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2691-0.0303 ( 1799 PWs) bands (ev): -25.4862 -25.4862 -13.8772 -13.8772 -9.1947 -9.1919 -8.9673 -8.9661 -8.8217 -8.8171 -1.5001 -1.4998 -0.0397 -0.0397 0.3762 0.3769 1.4690 1.4691 7.9802 7.9804 8.7634 8.7635 9.7422 9.7423 11.8510 11.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2691 0.1151 ( 1791 PWs) bands (ev): -25.4819 -25.4819 -13.8633 -13.8632 -9.1935 -9.1917 -8.9590 -8.9580 -8.8660 -8.8625 -1.5362 -1.5353 -0.0547 -0.0547 0.2214 0.2221 1.5311 1.5326 8.2901 8.2911 8.8241 8.8243 10.0295 10.0308 11.3007 11.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2691 0.2605 ( 1797 PWs) bands (ev): -25.4717 -25.4717 -13.8328 -13.8327 -9.2126 -9.2110 -8.9641 -8.9635 -8.9331 -8.9313 -1.6199 -1.6190 -0.0877 -0.0877 -0.0768 -0.0768 1.6904 1.6912 8.8034 8.8034 8.8447 8.8452 10.5451 10.5515 11.3059 11.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2691 0.4059 ( 1793 PWs) bands (ev): -25.4631 -25.4631 -13.8085 -13.8084 -9.2540 -9.2516 -9.0054 -9.0026 -8.9283 -8.9280 -1.7167 -1.7164 -0.2426 -0.2415 -0.0988 -0.0988 1.7963 1.7964 8.7184 8.7185 8.9581 8.9584 11.0851 11.0891 11.4386 11.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2691-0.4666 ( 1784 PWs) bands (ev): -25.4628 -25.4628 -13.8091 -13.8090 -9.2572 -9.2528 -9.0089 -9.0044 -8.9313 -8.9309 -1.6912 -1.6911 -0.3116 -0.3098 -0.0941 -0.0941 1.8786 1.8791 8.6496 8.6497 8.8374 8.8374 11.4136 11.4158 11.7102 11.7120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2691-0.3212 ( 1793 PWs) bands (ev): -25.4710 -25.4710 -13.8341 -13.8341 -9.2200 -9.2144 -8.9702 -8.9686 -8.9414 -8.9368 -1.5547 -1.5542 -0.2576 -0.2553 -0.0701 -0.0701 1.8797 1.8806 8.6154 8.6166 8.6389 8.6391 10.9165 10.9170 11.7371 11.7397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2691-0.1758 ( 1787 PWs) bands (ev): -25.4813 -25.4813 -13.8643 -13.8643 -9.1993 -9.1950 -8.9648 -8.9629 -8.8723 -8.8657 -1.4834 -1.4830 -0.0463 -0.0463 0.0478 0.0501 1.7105 1.7116 8.1849 8.1865 8.6846 8.6847 10.1220 10.1225 11.8684 11.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4122-0.0379 ( 1799 PWs) bands (ev): -25.4787 -25.4787 -13.8585 -13.8584 -9.2425 -9.2301 -9.0170 -9.0029 -8.8175 -8.8123 -1.5376 -1.5372 -0.1882 -0.1867 0.4182 0.4194 1.5059 1.5059 7.8012 7.8028 9.1359 9.1366 10.2166 10.2175 11.8161 11.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4122 0.1075 ( 1796 PWs) bands (ev): -25.4744 -25.4744 -13.8448 -13.8447 -9.2378 -9.2273 -9.0037 -8.9917 -8.8668 -8.8588 -1.5648 -1.5635 -0.1979 -0.1962 0.1976 0.1987 1.5877 1.5889 8.1614 8.1637 9.0275 9.0280 10.5217 10.5224 11.5148 11.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4122 0.2529 ( 1794 PWs) bands (ev): -25.4644 -25.4644 -13.8121 -13.8120 -9.2452 -9.2375 -9.0019 -8.9948 -8.9457 -8.9340 -1.6676 -1.6662 -0.2590 -0.2560 -0.1047 -0.1026 1.7790 1.7795 8.7776 8.7804 8.8744 8.8782 11.1615 11.1693 11.4963 11.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4122 0.3983 ( 1780 PWs) bands (ev): -25.4561 -25.4561 -13.7847 -13.7846 -9.2737 -9.2678 -9.0433 -9.0408 -8.9436 -8.9383 -1.7913 -1.7904 -0.3641 -0.3615 -0.1783 -0.1765 1.9237 1.9239 8.5889 8.5893 9.2519 9.2524 11.3803 11.3875 11.6302 11.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4122-0.4742 ( 1774 PWs) bands (ev): -25.4559 -25.4559 -13.7837 -13.7837 -9.2764 -9.2719 -9.0467 -9.0448 -8.9456 -8.9415 -1.7992 -1.7988 -0.3801 -0.3779 -0.1721 -0.1704 2.0181 2.0186 8.5018 8.5027 9.2146 9.2160 11.1796 11.1847 11.7804 11.7890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4122-0.3288 ( 1782 PWs) bands (ev): -25.4639 -25.4639 -13.8100 -13.8099 -9.2525 -9.2459 -9.0146 -9.0074 -8.9441 -8.9387 -1.6819 -1.6814 -0.2977 -0.2959 -0.0980 -0.0964 1.9904 1.9913 8.4041 8.4047 9.0570 9.0588 10.8968 10.8994 11.5810 11.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4122-0.1833 ( 1788 PWs) bands (ev): -25.4740 -25.4740 -13.8432 -13.8431 -9.2441 -9.2334 -9.0134 -9.0008 -8.8674 -8.8627 -1.5714 -1.5710 -0.2138 -0.2124 0.1611 0.1632 1.7701 1.7713 8.0029 8.0046 9.0803 9.0814 10.5284 10.5295 11.3698 11.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.4465 0.0076 ( 1786 PWs) bands (ev): -25.4784 -25.4784 -13.8618 -13.8616 -9.2477 -9.2201 -9.0244 -8.9927 -8.8172 -8.8103 -1.4578 -1.4574 -0.3182 -0.3160 0.4420 0.4436 1.4760 1.4765 7.7152 7.7174 9.2678 9.2693 10.7836 10.7847 11.5640 11.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.4465 0.1530 ( 1787 PWs) bands (ev): -25.4741 -25.4741 -13.8476 -13.8474 -9.2433 -9.2203 -9.0120 -8.9849 -8.8686 -8.8590 -1.4976 -1.4961 -0.3119 -0.3093 0.1985 0.1997 1.6190 1.6197 8.0682 8.0707 9.0359 9.0369 11.0942 11.0954 11.7936 11.7983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.4465 0.2984 ( 1789 PWs) bands (ev): -25.4640 -25.4640 -13.8130 -13.8128 -9.2506 -9.2369 -9.0075 -8.9956 -8.9484 -8.9364 -1.6425 -1.6409 -0.3191 -0.3162 -0.0990 -0.0979 1.8588 1.8594 8.6669 8.6681 8.8011 8.8028 11.4807 11.4877 11.7644 11.7686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.4465 0.4438 ( 1777 PWs) bands (ev): -25.4559 -25.4559 -13.7838 -13.7837 -9.2791 -9.2708 -9.0508 -9.0441 -8.9460 -8.9389 -1.7953 -1.7941 -0.3812 -0.3785 -0.1648 -0.1631 2.0170 2.0177 8.4152 8.4161 9.3177 9.3185 11.0927 11.0972 11.8091 11.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.4465-0.4287 ( 1778 PWs) bands (ev): -25.4558 -25.4558 -13.7825 -13.7825 -9.2804 -9.2743 -9.0513 -9.0486 -8.9471 -8.9407 -1.8135 -1.8126 -0.3619 -0.3591 -0.1688 -0.1666 2.0758 2.0765 8.3900 8.3912 9.3066 9.3073 10.8702 10.8740 11.7934 11.8015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.4465-0.2833 ( 1781 PWs) bands (ev): -25.4638 -25.4638 -13.8103 -13.8101 -9.2555 -9.2432 -9.0168 -9.0064 -8.9446 -8.9373 -1.6837 -1.6828 -0.2861 -0.2836 -0.0999 -0.0983 1.9890 1.9899 8.4022 8.4030 9.0579 9.0600 10.8276 10.8298 11.5833 11.5896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.4465-0.1378 ( 1786 PWs) bands (ev): -25.4739 -25.4739 -13.8454 -13.8452 -9.2480 -9.2250 -9.0190 -8.9918 -8.8669 -8.8604 -1.5281 -1.5274 -0.3022 -0.3001 0.2034 0.2052 1.7266 1.7278 7.9544 7.9563 9.1884 9.1901 11.0185 11.0200 11.1143 11.1184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3033-0.0000 ( 1794 PWs) bands (ev): -25.4858 -25.4858 -13.8846 -13.8844 -9.2045 -9.1693 -8.9853 -8.9437 -8.8218 -8.8127 -1.2980 -1.2977 -0.3856 -0.3831 0.4484 0.4503 1.4193 1.4202 7.7166 7.7188 8.9633 8.9647 11.1880 11.1916 11.4856 11.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3033 0.1454 ( 1784 PWs) bands (ev): -25.4812 -25.4812 -13.8694 -13.8691 -9.2055 -9.1766 -8.9777 -8.9423 -8.8722 -8.8618 -1.3731 -1.3719 -0.3325 -0.3298 0.2180 0.2193 1.6166 1.6176 8.0285 8.0305 8.8411 8.8425 11.1024 11.1065 11.4748 11.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3033 0.2908 ( 1783 PWs) bands (ev): -25.4709 -25.4709 -13.8347 -13.8346 -9.2248 -9.2104 -8.9729 -8.9701 -8.9458 -8.9283 -1.5597 -1.5583 -0.2326 -0.2298 -0.0701 -0.0695 1.8746 1.8754 8.4930 8.4962 8.7594 8.7622 10.8102 10.8106 11.6842 11.6869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3033 0.4363 ( 1782 PWs) bands (ev): -25.4626 -25.4626 -13.8065 -13.8064 -9.2655 -9.2592 -9.0237 -9.0161 -8.9330 -8.9225 -1.7209 -1.7195 -0.2883 -0.2865 -0.0740 -0.0716 2.0069 2.0078 8.2388 8.2405 9.2665 9.2672 10.6800 10.6819 11.6394 11.6453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3033-0.4363 ( 1782 PWs) bands (ev): -25.4626 -25.4626 -13.8065 -13.8064 -9.2655 -9.2592 -9.0237 -9.0161 -8.9330 -8.9225 -1.7209 -1.7195 -0.2883 -0.2865 -0.0740 -0.0716 2.0069 2.0078 8.2388 8.2405 9.2665 9.2672 10.6800 10.6819 11.6394 11.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3033-0.2908 ( 1783 PWs) bands (ev): -25.4709 -25.4709 -13.8347 -13.8346 -9.2248 -9.2104 -8.9729 -8.9701 -8.9458 -8.9283 -1.5597 -1.5583 -0.2326 -0.2298 -0.0701 -0.0695 1.8746 1.8754 8.4930 8.4962 8.7594 8.7622 10.8102 10.8106 11.6842 11.6869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3033-0.1454 ( 1784 PWs) bands (ev): -25.4812 -25.4812 -13.8694 -13.8691 -9.2055 -9.1766 -8.9777 -8.9423 -8.8722 -8.8618 -1.3731 -1.3719 -0.3325 -0.3298 0.2180 0.2193 1.6166 1.6176 8.0285 8.0305 8.8411 8.8425 11.1024 11.1065 11.4748 11.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1602-0.0076 ( 1788 PWs) bands (ev): -25.4950 -25.4950 -13.9096 -13.9094 -9.1608 -9.1359 -8.9179 -8.8885 -8.8132 -8.8053 -1.2709 -1.2703 -0.2304 -0.2288 0.4860 0.4880 1.3214 1.3226 7.6686 7.6698 8.4521 8.4532 11.0328 11.0363 11.2920 11.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1602 0.1378 ( 1791 PWs) bands (ev): -25.4904 -25.4904 -13.8938 -13.8936 -9.1718 -9.1509 -8.9268 -8.9044 -8.8471 -8.8364 -1.3752 -1.3747 -0.1162 -0.1142 0.2714 0.2735 1.5251 1.5265 7.9319 7.9331 8.4802 8.4816 10.4302 10.4331 11.5174 11.5196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1602 0.2833 ( 1789 PWs) bands (ev): -25.4798 -25.4798 -13.8608 -13.8606 -9.2099 -9.1972 -8.9810 -8.9698 -8.8649 -8.8531 -1.5365 -1.5357 -0.0445 -0.0421 0.0613 0.0639 1.7558 1.7569 8.1288 8.1305 8.7465 8.7479 10.2331 10.2355 11.5883 11.5892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1602 0.4287 ( 1793 PWs) bands (ev): -25.4713 -25.4713 -13.8354 -13.8352 -9.2600 -9.2543 -9.0213 -9.0155 -8.8550 -8.8484 -1.6559 -1.6546 -0.2011 -0.2003 0.1711 0.1728 1.8382 1.8392 7.9143 7.9160 9.2068 9.2076 10.5457 10.5461 11.2299 11.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1602-0.4438 ( 1787 PWs) bands (ev): -25.4712 -25.4712 -13.8370 -13.8369 -9.2579 -9.2543 -9.0187 -9.0146 -8.8534 -8.8468 -1.6102 -1.6088 -0.2924 -0.2915 0.2098 0.2114 1.7939 1.7948 7.8701 7.8721 9.3140 9.3155 10.8122 10.8129 11.2985 11.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1602-0.2984 ( 1784 PWs) bands (ev): -25.4797 -25.4797 -13.8645 -13.8643 -9.2055 -9.1946 -8.9761 -8.9682 -8.8619 -8.8502 -1.4131 -1.4116 -0.3401 -0.3382 0.2154 0.2165 1.6653 1.6660 7.9969 7.9990 8.8972 8.8978 10.9856 10.9872 11.7327 11.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1602-0.1530 ( 1790 PWs) bands (ev): -25.4903 -25.4903 -13.8967 -13.8965 -9.1675 -9.1473 -8.9216 -8.9054 -8.8433 -8.8369 -1.2598 -1.2586 -0.3130 -0.3108 0.3332 0.3338 1.4631 1.4638 7.9169 7.9187 8.4432 8.4442 11.2292 11.2326 11.6793 11.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0257-0.0228 ( 1797 PWs) bands (ev): -25.4915 -25.4915 -13.9120 -13.9119 -9.1834 -9.1793 -8.8993 -8.8952 -8.7794 -8.7786 -1.5956 -1.5954 -0.0759 -0.0757 0.5354 0.5356 1.4133 1.4140 8.0140 8.0146 8.8367 8.8373 10.2835 10.2839 10.8621 10.8628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0257 0.1227 ( 1794 PWs) bands (ev): -25.4869 -25.4869 -13.8933 -13.8932 -9.2012 -9.1919 -8.9354 -8.9246 -8.8004 -8.7981 -1.5914 -1.5910 -0.0894 -0.0877 0.4229 0.4243 1.5214 1.5233 8.0942 8.0951 8.8094 8.8097 10.3186 10.3196 10.9085 10.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0257 0.2681 ( 1788 PWs) bands (ev): -25.4765 -25.4765 -13.8527 -13.8525 -9.2481 -9.2341 -9.0317 -9.0159 -8.8092 -8.8070 -1.5795 -1.5788 -0.2079 -0.2063 0.3707 0.3716 1.6225 1.6241 7.7903 7.7909 9.1150 9.1162 10.4195 10.4207 11.4900 11.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0257 0.4135 ( 1777 PWs) bands (ev): -25.4680 -25.4680 -13.8203 -13.8202 -9.2984 -9.2904 -9.0931 -9.0845 -8.8042 -8.8031 -1.6004 -1.5999 -0.2817 -0.2813 0.4068 0.4070 1.6265 1.6274 7.4344 7.4345 9.3857 9.3862 10.6652 10.6659 11.1190 11.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0257-0.4590 ( 1776 PWs) bands (ev): -25.4679 -25.4679 -13.8214 -13.8214 -9.2965 -9.2927 -9.0898 -9.0855 -8.8037 -8.8026 -1.5629 -1.5623 -0.3404 -0.3394 0.4168 0.4176 1.6094 1.6096 7.4196 7.4205 9.4495 9.4504 10.8997 10.9010 11.0420 11.0436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0257-0.3136 ( 1781 PWs) bands (ev): -25.4763 -25.4763 -13.8552 -13.8551 -9.2462 -9.2352 -9.0282 -9.0158 -8.8081 -8.8057 -1.4915 -1.4904 -0.3497 -0.3478 0.3956 0.3970 1.5913 1.5920 7.7159 7.7175 9.2470 9.2483 10.9850 10.9855 11.3219 11.3255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0257-0.1682 ( 1786 PWs) bands (ev): -25.4867 -25.4867 -13.8953 -13.8952 -9.1994 -9.1917 -8.9335 -8.9254 -8.7992 -8.7970 -1.5289 -1.5281 -0.1939 -0.1925 0.4343 0.4357 1.5073 1.5082 7.9968 7.9988 8.8871 8.8880 10.5936 10.5942 11.2264 11.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1174-0.0303 ( 1794 PWs) bands (ev): -25.4876 -25.4876 -13.8949 -13.8948 -9.2003 -9.1924 -8.9298 -8.9198 -8.8045 -8.7979 -1.5807 -1.5804 -0.0857 -0.0839 0.4585 0.4600 1.4680 1.4685 8.0756 8.0777 8.8678 8.8686 10.1013 10.1021 11.0535 11.0545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1174 0.1151 ( 1802 PWs) bands (ev): -25.4832 -25.4832 -13.8784 -13.8782 -9.2084 -9.1997 -8.9414 -8.9315 -8.8392 -8.8298 -1.5821 -1.5811 -0.0928 -0.0905 0.3173 0.3180 1.5263 1.5279 8.3234 8.3250 8.7309 8.7318 10.4246 10.4256 10.7900 10.7913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1174 0.2605 ( 1793 PWs) bands (ev): -25.4729 -25.4729 -13.8407 -13.8405 -9.2426 -9.2310 -9.0179 -9.0056 -8.8558 -8.8492 -1.5976 -1.5966 -0.2188 -0.2168 0.1962 0.1969 1.6442 1.6454 8.1371 8.1373 9.0444 9.0456 10.6661 10.6684 11.3821 11.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1174 0.4059 ( 1779 PWs) bands (ev): -25.4644 -25.4644 -13.8099 -13.8098 -9.2875 -9.2798 -9.0763 -9.0689 -8.8497 -8.8459 -1.6508 -1.6503 -0.3084 -0.3066 0.1853 0.1864 1.7166 1.7171 7.8106 7.8111 9.3305 9.3308 10.8863 10.8871 11.3247 11.3281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1174-0.4666 ( 1785 PWs) bands (ev): -25.4643 -25.4643 -13.8099 -13.8099 -9.2881 -9.2845 -9.0759 -9.0733 -8.8506 -8.8478 -1.6342 -1.6340 -0.3527 -0.3509 0.1853 0.1869 1.7793 1.7799 7.7573 7.7579 9.3610 9.3620 10.9392 10.9421 11.2901 11.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1174-0.3212 ( 1783 PWs) bands (ev): -25.4724 -25.4724 -13.8407 -13.8406 -9.2467 -9.2377 -9.0233 -9.0133 -8.8559 -8.8524 -1.5531 -1.5525 -0.3314 -0.3294 0.1979 0.1998 1.7854 1.7865 7.9504 7.9519 9.1863 9.1883 10.8901 10.8912 11.2354 11.2391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1174-0.1758 ( 1783 PWs) bands (ev): -25.4828 -25.4828 -13.8783 -13.8783 -9.2123 -9.2034 -8.9504 -8.9394 -8.8357 -8.8307 -1.5439 -1.5435 -0.1816 -0.1802 0.2985 0.3007 1.6518 1.6530 8.0857 8.0882 8.9171 8.9185 10.4106 10.4127 11.2397 11.2403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2606-0.0379 ( 1799 PWs) bands (ev): -25.4787 -25.4787 -13.8585 -13.8584 -9.2425 -9.2301 -9.0170 -9.0029 -8.8175 -8.8123 -1.5376 -1.5372 -0.1882 -0.1867 0.4182 0.4194 1.5059 1.5059 7.8012 7.8028 9.1359 9.1366 10.2166 10.2175 11.8162 11.8173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2606 0.1075 ( 1796 PWs) bands (ev): -25.4744 -25.4744 -13.8448 -13.8447 -9.2378 -9.2273 -9.0037 -8.9917 -8.8668 -8.8588 -1.5648 -1.5635 -0.1979 -0.1962 0.1976 0.1987 1.5877 1.5889 8.1614 8.1637 9.0275 9.0280 10.5217 10.5224 11.5148 11.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2606 0.2529 ( 1794 PWs) bands (ev): -25.4644 -25.4644 -13.8121 -13.8120 -9.2452 -9.2375 -9.0019 -8.9948 -8.9457 -8.9340 -1.6676 -1.6662 -0.2590 -0.2560 -0.1047 -0.1026 1.7790 1.7795 8.7776 8.7804 8.8744 8.8782 11.1615 11.1693 11.4963 11.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2606 0.3983 ( 1780 PWs) bands (ev): -25.4561 -25.4561 -13.7847 -13.7846 -9.2737 -9.2678 -9.0433 -9.0408 -8.9436 -8.9383 -1.7913 -1.7904 -0.3641 -0.3615 -0.1783 -0.1765 1.9237 1.9239 8.5889 8.5893 9.2519 9.2524 11.3803 11.3875 11.6302 11.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2606-0.4742 ( 1774 PWs) bands (ev): -25.4559 -25.4559 -13.7837 -13.7837 -9.2764 -9.2719 -9.0467 -9.0448 -8.9456 -8.9415 -1.7992 -1.7988 -0.3801 -0.3779 -0.1721 -0.1704 2.0181 2.0186 8.5018 8.5027 9.2146 9.2160 11.1796 11.1847 11.7804 11.7890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2606-0.3288 ( 1782 PWs) bands (ev): -25.4639 -25.4639 -13.8100 -13.8099 -9.2525 -9.2459 -9.0146 -9.0074 -8.9441 -8.9387 -1.6819 -1.6814 -0.2977 -0.2959 -0.0980 -0.0964 1.9904 1.9913 8.4041 8.4047 9.0570 9.0588 10.8968 10.8994 11.5810 11.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2606-0.1833 ( 1788 PWs) bands (ev): -25.4740 -25.4740 -13.8432 -13.8431 -9.2441 -9.2334 -9.0134 -9.0008 -8.8674 -8.8627 -1.5714 -1.5710 -0.2138 -0.2124 0.1611 0.1632 1.7701 1.7713 8.0029 8.0046 9.0803 9.0814 10.5284 10.5295 11.3698 11.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4037-0.0455 ( 1775 PWs) bands (ev): -25.4714 -25.4714 -13.8299 -13.8298 -9.2808 -9.2792 -9.0749 -9.0748 -8.8139 -8.8119 -1.5212 -1.5210 -0.2674 -0.2674 0.4455 0.4460 1.4863 1.4864 7.4767 7.4771 9.3354 9.3355 10.5416 10.5421 11.5792 11.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4037 0.0999 ( 1782 PWs) bands (ev): -25.4671 -25.4671 -13.8176 -13.8176 -9.2716 -9.2685 -9.0580 -9.0577 -8.8635 -8.8597 -1.5806 -1.5792 -0.2901 -0.2901 0.1721 0.1731 1.6420 1.6429 7.8591 7.8613 9.2656 9.2657 10.8306 10.8312 11.7204 11.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4037 0.2453 ( 1787 PWs) bands (ev): -25.4573 -25.4573 -13.7882 -13.7882 -9.2635 -9.2589 -9.0255 -9.0246 -8.9646 -8.9585 -1.7556 -1.7541 -0.3384 -0.3384 -0.2159 -0.2155 1.9054 1.9056 8.6843 8.6864 9.1380 9.1381 11.4811 11.4907 11.9571 11.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4037 0.3907 ( 1778 PWs) bands (ev): -25.4493 -25.4493 -13.7635 -13.7634 -9.2755 -9.2714 -9.0270 -9.0242 -8.9987 -8.9970 -1.9233 -1.9224 -0.4143 -0.4141 -0.3760 -0.3760 2.0796 2.0798 9.0606 9.0607 9.2498 9.2502 11.8389 11.8399 11.9105 11.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4037-0.4818 ( 1774 PWs) bands (ev): -25.4491 -25.4491 -13.7625 -13.7625 -9.2767 -9.2751 -9.0290 -9.0277 -9.0002 -8.9996 -1.9354 -1.9353 -0.4106 -0.4099 -0.3740 -0.3739 2.1464 2.1466 9.0739 9.0739 9.1251 9.1253 11.6516 11.6582 11.7561 11.7568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4037-0.3363 ( 1783 PWs) bands (ev): -25.4570 -25.4570 -13.7861 -13.7860 -9.2671 -9.2670 -9.0327 -9.0327 -8.9643 -8.9640 -1.7833 -1.7826 -0.3336 -0.3335 -0.2127 -0.2116 2.0555 2.0561 8.5081 8.5096 9.1657 9.1658 11.1631 11.1679 11.8721 11.8796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4037-0.1909 ( 1775 PWs) bands (ev): -25.4669 -25.4669 -13.8160 -13.8159 -9.2750 -9.2746 -9.0634 -9.0634 -8.8645 -8.8639 -1.6017 -1.6010 -0.2862 -0.2862 0.1595 0.1611 1.7710 1.7720 7.7743 7.7758 9.2829 9.2829 10.8465 10.8469 11.3500 11.3515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4550 0.0000 ( 1782 PWs) bands (ev): -25.4713 -25.4713 -13.8314 -13.8313 -9.2888 -9.2694 -9.0848 -9.0634 -8.8141 -8.8107 -1.4849 -1.4847 -0.3242 -0.3227 0.4545 0.4554 1.4706 1.4710 7.4576 7.4590 9.4033 9.4041 10.7674 10.7681 11.4815 11.4820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4550 0.1454 ( 1785 PWs) bands (ev): -25.4670 -25.4670 -13.8180 -13.8179 -9.2800 -9.2638 -9.0695 -9.0513 -8.8648 -8.8606 -1.5669 -1.5657 -0.3322 -0.3307 0.1745 0.1758 1.7027 1.7036 7.7950 7.7970 9.3102 9.3109 11.0590 11.0598 11.4530 11.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4550 0.2908 ( 1780 PWs) bands (ev): -25.4571 -25.4571 -13.7874 -13.7873 -9.2694 -9.2601 -9.0347 -9.0246 -8.9663 -8.9603 -1.7649 -1.7637 -0.3537 -0.3515 -0.2065 -0.2052 1.9975 1.9980 8.5675 8.5693 9.1341 9.1348 11.3623 11.3690 11.9651 11.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4550 0.4363 ( 1772 PWs) bands (ev): -25.4491 -25.4491 -13.7625 -13.7625 -9.2790 -9.2735 -9.0327 -9.0269 -9.0017 -8.9956 -1.9337 -1.9330 -0.4205 -0.4157 -0.3655 -0.3616 2.1461 2.1465 8.9423 8.9436 9.2592 9.2599 11.4351 11.4415 12.0183 12.0258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4550-0.4363 ( 1772 PWs) bands (ev): -25.4491 -25.4491 -13.7625 -13.7625 -9.2790 -9.2735 -9.0327 -9.0269 -9.0017 -8.9956 -1.9337 -1.9330 -0.4205 -0.4157 -0.3655 -0.3616 2.1461 2.1465 8.9423 8.9436 9.2592 9.2599 11.4351 11.4415 12.0183 12.0258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4550-0.2908 ( 1780 PWs) bands (ev): -25.4571 -25.4571 -13.7874 -13.7873 -9.2694 -9.2601 -9.0347 -9.0246 -8.9663 -8.9603 -1.7649 -1.7637 -0.3537 -0.3515 -0.2065 -0.2052 1.9975 1.9980 8.5675 8.5693 9.1341 9.1348 11.3623 11.3690 11.9651 11.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4550-0.1454 ( 1785 PWs) bands (ev): -25.4670 -25.4670 -13.8180 -13.8179 -9.2800 -9.2638 -9.0695 -9.0513 -8.8648 -8.8606 -1.5669 -1.5657 -0.3322 -0.3307 0.1745 0.1758 1.7027 1.7036 7.7950 7.7970 9.3102 9.3109 11.0590 11.0598 11.4530 11.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3119-0.0076 ( 1786 PWs) bands (ev): -25.4784 -25.4784 -13.8618 -13.8616 -9.2477 -9.2201 -9.0244 -8.9927 -8.8172 -8.8103 -1.4578 -1.4574 -0.3182 -0.3160 0.4420 0.4436 1.4760 1.4765 7.7152 7.7174 9.2678 9.2693 10.7836 10.7847 11.5640 11.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3119 0.1378 ( 1786 PWs) bands (ev): -25.4739 -25.4739 -13.8454 -13.8452 -9.2480 -9.2250 -9.0190 -8.9918 -8.8669 -8.8604 -1.5281 -1.5274 -0.3022 -0.3001 0.2034 0.2052 1.7266 1.7278 7.9544 7.9563 9.1884 9.1901 11.0185 11.0200 11.1143 11.1184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3119 0.2833 ( 1781 PWs) bands (ev): -25.4638 -25.4638 -13.8103 -13.8101 -9.2555 -9.2432 -9.0168 -9.0064 -8.9446 -8.9373 -1.6837 -1.6828 -0.2861 -0.2836 -0.0999 -0.0983 1.9890 1.9899 8.4022 8.4030 9.0579 9.0600 10.8276 10.8298 11.5833 11.5896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3119 0.4287 ( 1778 PWs) bands (ev): -25.4558 -25.4558 -13.7825 -13.7825 -9.2804 -9.2743 -9.0513 -9.0486 -8.9471 -8.9407 -1.8135 -1.8126 -0.3619 -0.3591 -0.1688 -0.1666 2.0758 2.0765 8.3900 8.3912 9.3066 9.3073 10.8702 10.8740 11.7934 11.8015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3119-0.4438 ( 1777 PWs) bands (ev): -25.4559 -25.4559 -13.7838 -13.7837 -9.2791 -9.2708 -9.0508 -9.0441 -8.9460 -8.9389 -1.7953 -1.7941 -0.3812 -0.3785 -0.1648 -0.1631 2.0170 2.0177 8.4152 8.4161 9.3177 9.3185 11.0927 11.0972 11.8091 11.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3119-0.2984 ( 1789 PWs) bands (ev): -25.4640 -25.4640 -13.8130 -13.8128 -9.2506 -9.2369 -9.0075 -8.9956 -8.9484 -8.9364 -1.6425 -1.6409 -0.3191 -0.3162 -0.0990 -0.0979 1.8588 1.8594 8.6669 8.6681 8.8011 8.8028 11.4807 11.4877 11.7643 11.7686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3119-0.1530 ( 1787 PWs) bands (ev): -25.4741 -25.4741 -13.8476 -13.8474 -9.2433 -9.2203 -9.0120 -8.9849 -8.8686 -8.8590 -1.4976 -1.4961 -0.3119 -0.3093 0.1985 0.1997 1.6190 1.6197 8.0682 8.0707 9.0359 9.0369 11.0942 11.0954 11.7936 11.7983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1688-0.0152 ( 1787 PWs) bands (ev): -25.4874 -25.4874 -13.8975 -13.8973 -9.2032 -9.1853 -8.9346 -8.9136 -8.8037 -8.7966 -1.5261 -1.5255 -0.1818 -0.1802 0.4752 0.4769 1.4504 1.4510 7.9650 7.9669 8.9331 8.9344 10.5678 10.5682 11.1597 11.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1688 0.1302 ( 1786 PWs) bands (ev): -25.4828 -25.4828 -13.8788 -13.8786 -9.2153 -9.1990 -8.9540 -8.9357 -8.8361 -8.8303 -1.5501 -1.5498 -0.1755 -0.1741 0.3055 0.3077 1.6482 1.6497 8.0813 8.0831 8.9087 8.9106 10.5390 10.5423 11.1018 11.1042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1688 0.2757 ( 1783 PWs) bands (ev): -25.4725 -25.4725 -13.8392 -13.8391 -9.2495 -9.2370 -9.0267 -9.0142 -8.8584 -8.8526 -1.6048 -1.6041 -0.2297 -0.2277 0.1637 0.1657 1.8261 1.8273 7.9910 7.9917 9.0835 9.0856 10.5705 10.5728 11.2216 11.2230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1688 0.4211 ( 1786 PWs) bands (ev): -25.4642 -25.4642 -13.8082 -13.8081 -9.2918 -9.2864 -9.0807 -9.0762 -8.8525 -8.8487 -1.6667 -1.6658 -0.3045 -0.3030 0.1755 0.1771 1.8482 1.8491 7.7104 7.7111 9.3693 9.3701 10.7104 10.7123 11.1702 11.1748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1688-0.4514 ( 1782 PWs) bands (ev): -25.4642 -25.4642 -13.8099 -13.8099 -9.2900 -9.2835 -9.0785 -9.0726 -8.8509 -8.8466 -1.6313 -1.6302 -0.3509 -0.3495 0.1908 0.1920 1.7773 1.7779 7.7180 7.7191 9.4190 9.4199 10.9465 10.9493 11.2202 11.2265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1688-0.3060 ( 1788 PWs) bands (ev): -25.4726 -25.4726 -13.8430 -13.8429 -9.2438 -9.2311 -9.0186 -9.0070 -8.8569 -8.8494 -1.5251 -1.5235 -0.3376 -0.3356 0.2014 0.2020 1.6731 1.6734 8.0269 8.0279 9.0848 9.0863 11.2561 11.2581 11.4709 11.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1688-0.1606 ( 1787 PWs) bands (ev): -25.4828 -25.4828 -13.8818 -13.8816 -9.2098 -9.1942 -8.9439 -8.9289 -8.8383 -8.8299 -1.4950 -1.4937 -0.2344 -0.2321 0.3207 0.3213 1.5283 1.5289 8.2011 8.2026 8.7400 8.7411 10.9176 10.9185 11.4317 11.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.6546 ev ! total energy = -91.69646347 Ry Harris-Foulkes estimate = -91.69646334 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.40537609 Ry hartree contribution = 21.31379955 Ry xc contribution = -21.58675350 Ry ewald contribution = -62.01813343 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KCN.save init_run : 6.37s CPU 26.81s WALL ( 1 calls) electrons : 91.78s CPU 95.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.24s CPU 8.03s WALL ( 1 calls) potinit : 0.60s CPU 2.62s WALL ( 1 calls) Called by electrons: c_bands : 79.79s CPU 81.06s WALL ( 9 calls) sum_band : 10.23s CPU 10.60s WALL ( 9 calls) v_of_rho : 0.31s CPU 1.26s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.29s CPU 0.66s WALL ( 10 calls) newd : 0.81s CPU 1.14s WALL ( 10 calls) mix_rho : 0.56s CPU 1.46s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.32s WALL ( 3268 calls) cegterg : 76.50s CPU 77.09s WALL ( 1548 calls) Called by sum_band: sum_band:bec : 0.55s CPU 1.11s WALL ( 1548 calls) addusdens : 0.35s CPU 0.43s WALL ( 9 calls) Called by *egterg: h_psi : 42.71s CPU 45.67s WALL ( 6267 calls) s_psi : 3.17s CPU 3.53s WALL ( 6267 calls) g_psi : 0.03s CPU 0.24s WALL ( 4547 calls) cdiaghg : 18.80s CPU 20.03s WALL ( 6095 calls) cegterg:over : 5.60s CPU 4.53s WALL ( 4547 calls) cegterg:upda : 0.15s CPU 0.66s WALL ( 4547 calls) cegterg:last : 0.05s CPU 0.29s WALL ( 1548 calls) Called by h_psi: h_psi:vloc : 35.53s CPU 37.89s WALL ( 6267 calls) h_psi:vnl : 7.16s CPU 7.69s WALL ( 6267 calls) add_vuspsi : 1.21s CPU 2.62s WALL ( 6267 calls) General routines calbec : 8.02s CPU 6.42s WALL ( 7815 calls) fft : 0.82s CPU 3.06s WALL ( 294 calls) ffts : 0.02s CPU 0.07s WALL ( 76 calls) fftw : 40.45s CPU 42.09s WALL ( 509480 calls) interpolate : 0.23s CPU 0.28s WALL ( 76 calls) Parallel routines fft_scatter : 34.02s CPU 34.86s WALL ( 509850 calls) PWSCF : 1m51.26s CPU 2m52.45s WALL This run was terminated on: 21:36:11 6Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=