Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:52:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 15 11 3 336 221 37 Max 16 12 4 340 233 43 Sum 1137 859 277 24385 16385 2899 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 7.6724 a.u. unit-cell volume = 364.9190 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.672447 celldm(2)= 1.000000 celldm(3)= 1.051240 celldm(4)= 0.480218 celldm(5)= 0.480218 celldm(6)= 0.265773 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.265773 0.964036 0.000000 ) a(3) = ( 0.504824 0.384483 0.838111 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.275688 -0.475864 ) b(2) = ( 0.000000 1.037306 -0.475864 ) b(3) = ( 0.000000 0.000000 1.193159 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 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 0.1704513), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3409025), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5113538), wk = 0.0058309 k( 5) = ( 0.0000000 0.1481866 -0.0679805), wk = 0.0058309 k( 6) = ( 0.0000000 0.1481866 0.1024707), wk = 0.0058309 k( 7) = ( 0.0000000 0.1481866 0.2729220), wk = 0.0058309 k( 8) = ( 0.0000000 0.1481866 0.4433732), wk = 0.0058309 k( 9) = ( 0.0000000 0.1481866 -0.5793343), wk = 0.0058309 k( 10) = ( 0.0000000 0.1481866 -0.4088830), wk = 0.0058309 k( 11) = ( 0.0000000 0.1481866 -0.2384318), wk = 0.0058309 k( 12) = ( 0.0000000 0.2963732 -0.1359611), wk = 0.0058309 k( 13) = ( 0.0000000 0.2963732 0.0344902), wk = 0.0058309 k( 14) = ( 0.0000000 0.2963732 0.2049415), wk = 0.0058309 k( 15) = ( 0.0000000 0.2963732 0.3753927), wk = 0.0058309 k( 16) = ( 0.0000000 0.2963732 -0.6473148), wk = 0.0058309 k( 17) = ( 0.0000000 0.2963732 -0.4768636), wk = 0.0058309 k( 18) = ( 0.0000000 0.2963732 -0.3064123), wk = 0.0058309 k( 19) = ( 0.0000000 0.4445598 -0.2039416), wk = 0.0058309 k( 20) = ( 0.0000000 0.4445598 -0.0334903), wk = 0.0058309 k( 21) = ( 0.0000000 0.4445598 0.1369609), wk = 0.0058309 k( 22) = ( 0.0000000 0.4445598 0.3074122), wk = 0.0058309 k( 23) = ( 0.0000000 0.4445598 -0.7152954), wk = 0.0058309 k( 24) = ( 0.0000000 0.4445598 -0.5448441), wk = 0.0058309 k( 25) = ( 0.0000000 0.4445598 -0.3743928), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0393841 -0.0679805), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0393841 0.1024707), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0393841 0.2729220), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0393841 0.4433732), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0393841 -0.5793343), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0393841 -0.4088830), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0393841 -0.2384318), wk = 0.0058309 k( 33) = ( 0.1428571 0.1088025 -0.1359611), wk = 0.0058309 k( 34) = ( 0.1428571 0.1088025 0.0344902), wk = 0.0058309 k( 35) = ( 0.1428571 0.1088025 0.2049415), wk = 0.0058309 k( 36) = ( 0.1428571 0.1088025 0.3753927), wk = 0.0058309 k( 37) = ( 0.1428571 0.1088025 -0.6473148), wk = 0.0058309 k( 38) = ( 0.1428571 0.1088025 -0.4768636), wk = 0.0058309 k( 39) = ( 0.1428571 0.1088025 -0.3064123), wk = 0.0058309 k( 40) = ( 0.1428571 0.2569891 -0.2039416), wk = 0.0058309 k( 41) = ( 0.1428571 0.2569891 -0.0334903), wk = 0.0058309 k( 42) = ( 0.1428571 0.2569891 0.1369609), wk = 0.0058309 k( 43) = ( 0.1428571 0.2569891 0.3074122), wk = 0.0058309 k( 44) = ( 0.1428571 0.2569891 -0.7152954), wk = 0.0058309 k( 45) = ( 0.1428571 0.2569891 -0.5448441), wk = 0.0058309 k( 46) = ( 0.1428571 0.2569891 -0.3743928), wk = 0.0058309 k( 47) = ( 0.1428571 0.4051757 -0.2719221), wk = 0.0058309 k( 48) = ( 0.1428571 0.4051757 -0.1014709), wk = 0.0058309 k( 49) = ( 0.1428571 0.4051757 0.0689804), wk = 0.0058309 k( 50) = ( 0.1428571 0.4051757 0.2394317), wk = 0.0058309 k( 51) = ( 0.1428571 0.4051757 -0.7832759), wk = 0.0058309 k( 52) = ( 0.1428571 0.4051757 -0.6128246), wk = 0.0058309 k( 53) = ( 0.1428571 0.4051757 -0.4423734), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4839439 0.1359611), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4839439 0.3064123), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4839439 0.4768636), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4839439 0.6473148), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4839439 -0.3753927), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4839439 -0.2049415), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4839439 -0.0344902), wk = 0.0058309 k( 61) = ( 0.1428571 -0.3357573 0.0679805), wk = 0.0058309 k( 62) = ( 0.1428571 -0.3357573 0.2384318), wk = 0.0058309 k( 63) = ( 0.1428571 -0.3357573 0.4088830), wk = 0.0058309 k( 64) = ( 0.1428571 -0.3357573 0.5793343), wk = 0.0058309 k( 65) = ( 0.1428571 -0.3357573 -0.4433732), wk = 0.0058309 k( 66) = ( 0.1428571 -0.3357573 -0.2729220), wk = 0.0058309 k( 67) = ( 0.1428571 -0.3357573 -0.1024707), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1875707 -0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1875707 0.1704513), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1875707 0.3409025), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1875707 0.5113538), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1875707 -0.5113538), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1875707 -0.3409025), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1875707 -0.1704513), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0787681 -0.1359611), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0787681 0.0344902), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0787681 0.2049415), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0787681 0.3753927), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0787681 -0.6473148), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0787681 -0.4768636), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0787681 -0.3064123), wk = 0.0058309 k( 82) = ( 0.2857143 0.0694185 -0.2039416), wk = 0.0058309 k( 83) = ( 0.2857143 0.0694185 -0.0334903), wk = 0.0058309 k( 84) = ( 0.2857143 0.0694185 0.1369609), wk = 0.0058309 k( 85) = ( 0.2857143 0.0694185 0.3074122), wk = 0.0058309 k( 86) = ( 0.2857143 0.0694185 -0.7152954), wk = 0.0058309 k( 87) = ( 0.2857143 0.0694185 -0.5448441), wk = 0.0058309 k( 88) = ( 0.2857143 0.0694185 -0.3743928), wk = 0.0058309 k( 89) = ( 0.2857143 0.2176051 -0.2719221), wk = 0.0058309 k( 90) = ( 0.2857143 0.2176051 -0.1014709), wk = 0.0058309 k( 91) = ( 0.2857143 0.2176051 0.0689804), wk = 0.0058309 k( 92) = ( 0.2857143 0.2176051 0.2394317), wk = 0.0058309 k( 93) = ( 0.2857143 0.2176051 -0.7832759), wk = 0.0058309 k( 94) = ( 0.2857143 0.2176051 -0.6128246), wk = 0.0058309 k( 95) = ( 0.2857143 0.2176051 -0.4423734), wk = 0.0058309 k( 96) = ( 0.2857143 0.3657917 -0.3399026), wk = 0.0058309 k( 97) = ( 0.2857143 0.3657917 -0.1694514), wk = 0.0058309 k( 98) = ( 0.2857143 0.3657917 0.0009999), wk = 0.0058309 k( 99) = ( 0.2857143 0.3657917 0.1714511), wk = 0.0058309 k( 100) = ( 0.2857143 0.3657917 -0.8512564), wk = 0.0058309 k( 101) = ( 0.2857143 0.3657917 -0.6808052), wk = 0.0058309 k( 102) = ( 0.2857143 0.3657917 -0.5103539), wk = 0.0058309 k( 103) = ( 0.2857143 -0.5233279 0.0679805), wk = 0.0058309 k( 104) = ( 0.2857143 -0.5233279 0.2384318), wk = 0.0058309 k( 105) = ( 0.2857143 -0.5233279 0.4088830), wk = 0.0058309 k( 106) = ( 0.2857143 -0.5233279 0.5793343), wk = 0.0058309 k( 107) = ( 0.2857143 -0.5233279 -0.4433732), wk = 0.0058309 k( 108) = ( 0.2857143 -0.5233279 -0.2729220), wk = 0.0058309 k( 109) = ( 0.2857143 -0.5233279 -0.1024707), wk = 0.0058309 k( 110) = ( 0.2857143 -0.3751413 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.3751413 0.1704513), wk = 0.0058309 k( 112) = ( 0.2857143 -0.3751413 0.3409025), wk = 0.0058309 k( 113) = ( 0.2857143 -0.3751413 0.5113538), wk = 0.0058309 k( 114) = ( 0.2857143 -0.3751413 -0.5113538), wk = 0.0058309 k( 115) = ( 0.2857143 -0.3751413 -0.3409025), wk = 0.0058309 k( 116) = ( 0.2857143 -0.3751413 -0.1704513), wk = 0.0058309 k( 117) = ( 0.2857143 -0.2269547 -0.0679805), wk = 0.0058309 k( 118) = ( 0.2857143 -0.2269547 0.1024707), wk = 0.0058309 k( 119) = ( 0.2857143 -0.2269547 0.2729220), wk = 0.0058309 k( 120) = ( 0.2857143 -0.2269547 0.4433732), wk = 0.0058309 k( 121) = ( 0.2857143 -0.2269547 -0.5793343), wk = 0.0058309 k( 122) = ( 0.2857143 -0.2269547 -0.4088830), wk = 0.0058309 k( 123) = ( 0.2857143 -0.2269547 -0.2384318), wk = 0.0058309 k( 124) = ( 0.4285714 -0.1181522 -0.2039416), wk = 0.0058309 k( 125) = ( 0.4285714 -0.1181522 -0.0334903), wk = 0.0058309 k( 126) = ( 0.4285714 -0.1181522 0.1369609), wk = 0.0058309 k( 127) = ( 0.4285714 -0.1181522 0.3074122), wk = 0.0058309 k( 128) = ( 0.4285714 -0.1181522 -0.7152954), wk = 0.0058309 k( 129) = ( 0.4285714 -0.1181522 -0.5448441), wk = 0.0058309 k( 130) = ( 0.4285714 -0.1181522 -0.3743928), wk = 0.0058309 k( 131) = ( 0.4285714 0.0300344 -0.2719221), wk = 0.0058309 k( 132) = ( 0.4285714 0.0300344 -0.1014709), wk = 0.0058309 k( 133) = ( 0.4285714 0.0300344 0.0689804), wk = 0.0058309 k( 134) = ( 0.4285714 0.0300344 0.2394317), wk = 0.0058309 k( 135) = ( 0.4285714 0.0300344 -0.7832759), wk = 0.0058309 k( 136) = ( 0.4285714 0.0300344 -0.6128246), wk = 0.0058309 k( 137) = ( 0.4285714 0.0300344 -0.4423734), wk = 0.0058309 k( 138) = ( 0.4285714 0.1782210 -0.3399026), wk = 0.0058309 k( 139) = ( 0.4285714 0.1782210 -0.1694514), wk = 0.0058309 k( 140) = ( 0.4285714 0.1782210 0.0009999), wk = 0.0058309 k( 141) = ( 0.4285714 0.1782210 0.1714511), wk = 0.0058309 k( 142) = ( 0.4285714 0.1782210 -0.8512564), wk = 0.0058309 k( 143) = ( 0.4285714 0.1782210 -0.6808052), wk = 0.0058309 k( 144) = ( 0.4285714 0.1782210 -0.5103539), wk = 0.0058309 k( 145) = ( 0.4285714 0.3264076 -0.4078832), wk = 0.0058309 k( 146) = ( 0.4285714 0.3264076 -0.2374319), wk = 0.0058309 k( 147) = ( 0.4285714 0.3264076 -0.0669807), wk = 0.0058309 k( 148) = ( 0.4285714 0.3264076 0.1034706), wk = 0.0058309 k( 149) = ( 0.4285714 0.3264076 -0.9192369), wk = 0.0058309 k( 150) = ( 0.4285714 0.3264076 -0.7487857), wk = 0.0058309 k( 151) = ( 0.4285714 0.3264076 -0.5783344), wk = 0.0058309 k( 152) = ( 0.4285714 -0.5627120 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.5627120 0.1704513), wk = 0.0058309 k( 154) = ( 0.4285714 -0.5627120 0.3409025), wk = 0.0058309 k( 155) = ( 0.4285714 -0.5627120 0.5113538), wk = 0.0058309 k( 156) = ( 0.4285714 -0.5627120 -0.5113538), wk = 0.0058309 k( 157) = ( 0.4285714 -0.5627120 -0.3409025), wk = 0.0058309 k( 158) = ( 0.4285714 -0.5627120 -0.1704513), wk = 0.0058309 k( 159) = ( 0.4285714 -0.4145254 -0.0679805), wk = 0.0058309 k( 160) = ( 0.4285714 -0.4145254 0.1024707), wk = 0.0058309 k( 161) = ( 0.4285714 -0.4145254 0.2729220), wk = 0.0058309 k( 162) = ( 0.4285714 -0.4145254 0.4433732), wk = 0.0058309 k( 163) = ( 0.4285714 -0.4145254 -0.5793343), wk = 0.0058309 k( 164) = ( 0.4285714 -0.4145254 -0.4088830), wk = 0.0058309 k( 165) = ( 0.4285714 -0.4145254 -0.2384318), wk = 0.0058309 k( 166) = ( 0.4285714 -0.2663388 -0.1359611), wk = 0.0058309 k( 167) = ( 0.4285714 -0.2663388 0.0344902), wk = 0.0058309 k( 168) = ( 0.4285714 -0.2663388 0.2049415), wk = 0.0058309 k( 169) = ( 0.4285714 -0.2663388 0.3753927), wk = 0.0058309 k( 170) = ( 0.4285714 -0.2663388 -0.6473148), wk = 0.0058309 k( 171) = ( 0.4285714 -0.2663388 -0.4768636), wk = 0.0058309 k( 172) = ( 0.4285714 -0.2663388 -0.3064123), 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: 24385 G-vectors FFT dimensions: ( 40, 40, 45) Smooth grid: 16385 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 64, 22) NL pseudopotentials 0.02 Mb ( 32, 34) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 340) G-vector shells 0.00 Mb ( 325) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 64, 88) Each subspace H/S matrix 0.00 Mb ( 14, 14) Each matrix 0.02 Mb ( 34, 2, 22) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 13.99891, renormalised to 14.00000 Starting wfc are 18 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.2 secs per-process dynamical memory: 19.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.89E-05, avg # of iterations = 4.4 total cpu time spent up to now is 29.9 secs total energy = -162.83882579 Ry Harris-Foulkes estimate = -162.84066331 Ry estimated scf accuracy < 0.00649303 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-05, avg # of iterations = 2.0 total cpu time spent up to now is 38.2 secs total energy = -162.83949378 Ry Harris-Foulkes estimate = -162.83961263 Ry estimated scf accuracy < 0.00042181 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 2.6 total cpu time spent up to now is 48.2 secs total energy = -162.83962395 Ry Harris-Foulkes estimate = -162.83963926 Ry estimated scf accuracy < 0.00005597 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 57.1 secs total energy = -162.83963442 Ry Harris-Foulkes estimate = -162.83963314 Ry estimated scf accuracy < 0.00000174 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.5 total cpu time spent up to now is 66.0 secs total energy = -162.83963478 Ry Harris-Foulkes estimate = -162.83963478 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.3 total cpu time spent up to now is 75.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2049 PWs) bands (ev): -18.8007 -18.8007 -18.7875 -18.7875 -17.7634 -17.7634 -17.7535 -17.7535 -17.7439 -17.7439 -4.2743 -4.2743 6.2199 6.2199 6.8668 6.8668 7.3680 7.3680 9.7684 9.7684 11.2809 11.2809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1705 ( 2047 PWs) bands (ev): -18.7998 -18.7998 -18.7871 -18.7871 -17.7621 -17.7621 -17.7531 -17.7531 -17.7432 -17.7432 -4.0744 -4.0744 5.2492 5.2492 6.3073 6.3073 6.9745 6.9745 10.4328 10.4328 11.2384 11.2384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3409 ( 2067 PWs) bands (ev): -18.7979 -18.7979 -18.7861 -18.7861 -17.7595 -17.7595 -17.7525 -17.7525 -17.7414 -17.7414 -3.5301 -3.5301 3.2626 3.2626 5.7502 5.7502 6.5545 6.5545 9.5604 9.5604 10.4573 10.4573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5114 ( 2065 PWs) bands (ev): -18.7964 -18.7964 -18.7853 -18.7853 -17.7578 -17.7578 -17.7520 -17.7520 -17.7394 -17.7394 -2.9188 -2.9188 1.8105 1.8105 5.4168 5.4168 6.3082 6.3082 8.9386 8.9386 9.9417 9.9417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1482-0.0680 ( 2046 PWs) bands (ev): -18.8002 -18.8002 -18.7868 -18.7868 -17.7623 -17.7623 -17.7530 -17.7530 -17.7433 -17.7433 -4.0926 -4.0926 5.1142 5.1142 6.5155 6.5155 7.1019 7.1019 10.3959 10.3959 11.6945 11.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1482 0.1025 ( 2047 PWs) bands (ev): -18.8001 -18.8001 -18.7865 -18.7865 -17.7625 -17.7625 -17.7524 -17.7524 -17.7430 -17.7430 -4.0452 -4.0452 5.4228 5.4228 6.1500 6.1500 6.8014 6.8014 10.4728 10.4728 11.0546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1482 0.2729 ( 2056 PWs) bands (ev): -18.7986 -18.7986 -18.7857 -18.7857 -17.7608 -17.7608 -17.7515 -17.7515 -17.7416 -17.7416 -3.6288 -3.6288 3.8889 3.8889 5.6912 5.6912 6.2816 6.2816 10.2998 10.2998 10.6998 10.6998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1482 0.4434 ( 2061 PWs) bands (ev): -18.7969 -18.7969 -18.7849 -18.7849 -17.7585 -17.7585 -17.7510 -17.7510 -17.7399 -17.7399 -3.0111 -3.0111 2.3394 2.3394 4.9327 4.9327 5.9609 5.9609 9.7026 9.7026 10.7682 10.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1482-0.5793 ( 2070 PWs) bands (ev): -18.7962 -18.7962 -18.7847 -18.7847 -17.7575 -17.7575 -17.7509 -17.7509 -17.7395 -17.7395 -2.7230 -2.7230 1.7853 1.7853 4.4869 4.4869 5.9648 5.9648 9.4793 9.4793 10.9598 10.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1482-0.4089 ( 2055 PWs) bands (ev): -18.7970 -18.7970 -18.7854 -18.7854 -17.7583 -17.7583 -17.7514 -17.7514 -17.7409 -17.7409 -3.1613 -3.1613 2.6758 2.6758 4.5878 4.5878 6.2627 6.2627 9.7963 9.7963 11.4263 11.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1482-0.2384 ( 2049 PWs) bands (ev): -18.7988 -18.7988 -18.7863 -18.7863 -17.7604 -17.7604 -17.7524 -17.7524 -17.7425 -17.7425 -3.7589 -3.7589 4.0614 4.0614 5.4871 5.4871 6.7128 6.7128 10.6694 10.6694 11.5684 11.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2964-0.1360 ( 2053 PWs) bands (ev): -18.7990 -18.7990 -18.7851 -18.7851 -17.7603 -17.7603 -17.7524 -17.7524 -17.7410 -17.7410 -3.6014 -3.6014 3.0958 3.0958 6.1925 6.1925 6.9727 6.9727 10.0182 10.0182 11.7829 11.7831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2964 0.0345 ( 2051 PWs) bands (ev): -18.7994 -18.7994 -18.7850 -18.7850 -17.7612 -17.7612 -17.7518 -17.7518 -17.7410 -17.7410 -3.6791 -3.6791 3.8741 3.8741 5.6621 5.6621 6.6638 6.6638 10.6150 10.6150 11.0649 11.0649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2964 0.2049 ( 2060 PWs) bands (ev): -18.7987 -18.7987 -18.7843 -18.7843 -17.7613 -17.7613 -17.7500 -17.7500 -17.7403 -17.7403 -3.4151 -3.4151 3.4959 3.4959 5.3341 5.3341 6.2874 6.2874 9.1839 9.1839 10.1620 10.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1719 0.1719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2964 0.3754 ( 2049 PWs) bands (ev): -18.7975 -18.7975 -18.7836 -18.7836 -17.7601 -17.7601 -17.7489 -17.7489 -17.7392 -17.7392 -2.9179 -2.9179 2.5280 2.5280 4.5141 4.5141 5.8825 5.8825 9.5036 9.5036 10.2077 10.2077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2964-0.6473 ( 2057 PWs) bands (ev): -18.7965 -18.7965 -18.7835 -18.7835 -17.7584 -17.7584 -17.7490 -17.7490 -17.7390 -17.7390 -2.5479 -2.5479 2.1924 2.1924 3.3196 3.3196 5.8535 5.8535 9.8310 9.8310 11.3185 11.3185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2964-0.4769 ( 2059 PWs) bands (ev): -18.7967 -18.7967 -18.7840 -18.7840 -17.7578 -17.7578 -17.7500 -17.7500 -17.7398 -17.7398 -2.7235 -2.7235 2.4261 2.4261 3.2459 3.2459 6.1773 6.1773 10.1900 10.1900 12.0730 12.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2964-0.3064 ( 2049 PWs) bands (ev): -18.7979 -18.7979 -18.7847 -18.7847 -17.7589 -17.7589 -17.7514 -17.7514 -17.7405 -17.7405 -3.2172 -3.2172 2.5229 2.5229 4.8356 4.8356 6.6696 6.6696 10.8307 10.8308 11.2983 11.2983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4446-0.2039 ( 2036 PWs) bands (ev): -18.7983 -18.7983 -18.7837 -18.7837 -17.7592 -17.7592 -17.7523 -17.7523 -17.7384 -17.7384 -3.0596 -3.0596 1.7015 1.7015 5.9047 5.9047 6.9991 6.9991 9.5967 9.5967 11.4829 11.4829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4446-0.0335 ( 2049 PWs) bands (ev): -18.7984 -18.7984 -18.7836 -18.7836 -17.7595 -17.7595 -17.7519 -17.7519 -17.7385 -17.7385 -3.1264 -3.1264 2.2954 2.2954 5.0599 5.0599 6.6331 6.6331 10.6229 10.6229 11.0460 11.0460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4446 0.1370 ( 2049 PWs) bands (ev): -18.7981 -18.7981 -18.7831 -18.7831 -17.7605 -17.7605 -17.7498 -17.7498 -17.7381 -17.7381 -2.9773 -2.9773 2.6256 2.6256 4.3896 4.3896 6.1729 6.1729 9.5182 9.5182 10.4835 10.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4446 0.3074 ( 2054 PWs) bands (ev): -18.7977 -18.7977 -18.7825 -18.7825 -17.7611 -17.7611 -17.7482 -17.7482 -17.7373 -17.7373 -2.6858 -2.6858 1.9616 1.9616 4.8685 4.8685 5.9989 5.9989 8.3545 8.3545 9.5735 9.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4446-0.7153 ( 2050 PWs) bands (ev): -18.7973 -18.7973 -18.7824 -18.7824 -17.7602 -17.7602 -17.7482 -17.7482 -17.7373 -17.7373 -2.5125 -2.5125 1.8851 1.8851 4.0071 4.0071 5.8753 5.8753 9.1439 9.1439 10.1365 10.1365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4446-0.5448 ( 2046 PWs) bands (ev): -18.7972 -18.7972 -18.7829 -18.7829 -17.7588 -17.7588 -17.7499 -17.7499 -17.7380 -17.7380 -2.6160 -2.6160 2.2274 2.2274 3.3250 3.3250 6.1476 6.1476 9.9792 9.9792 11.9768 11.9768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4446-0.3744 ( 2041 PWs) bands (ev): -18.7977 -18.7977 -18.7835 -18.7835 -17.7586 -17.7586 -17.7516 -17.7516 -17.7383 -17.7383 -2.8491 -2.8491 1.7016 1.7016 4.7203 4.7203 6.6491 6.6491 10.7593 10.7593 11.1649 11.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0394-0.0680 ( 2046 PWs) bands (ev): -18.8002 -18.8002 -18.7868 -18.7868 -17.7623 -17.7623 -17.7530 -17.7530 -17.7433 -17.7433 -4.0926 -4.0926 5.1142 5.1142 6.5155 6.5155 7.1019 7.1019 10.3959 10.3959 11.6945 11.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0394 0.1025 ( 2047 PWs) bands (ev): -18.8001 -18.8001 -18.7865 -18.7865 -17.7625 -17.7625 -17.7524 -17.7524 -17.7430 -17.7430 -4.0452 -4.0452 5.4228 5.4228 6.1500 6.1500 6.8014 6.8014 10.4728 10.4728 11.0546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0394 0.2729 ( 2056 PWs) bands (ev): -18.7986 -18.7986 -18.7857 -18.7857 -17.7608 -17.7608 -17.7515 -17.7515 -17.7416 -17.7416 -3.6288 -3.6288 3.8889 3.8889 5.6912 5.6912 6.2816 6.2816 10.2998 10.2998 10.6998 10.6998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0394 0.4434 ( 2061 PWs) bands (ev): -18.7969 -18.7969 -18.7849 -18.7849 -17.7585 -17.7585 -17.7510 -17.7510 -17.7399 -17.7399 -3.0111 -3.0111 2.3394 2.3394 4.9327 4.9327 5.9609 5.9609 9.7026 9.7026 10.7682 10.7682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0394-0.5793 ( 2070 PWs) bands (ev): -18.7962 -18.7962 -18.7847 -18.7847 -17.7575 -17.7575 -17.7509 -17.7509 -17.7395 -17.7395 -2.7230 -2.7230 1.7853 1.7853 4.4869 4.4869 5.9648 5.9648 9.4793 9.4793 10.9598 10.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0394-0.4089 ( 2055 PWs) bands (ev): -18.7970 -18.7970 -18.7854 -18.7854 -17.7583 -17.7583 -17.7514 -17.7514 -17.7409 -17.7409 -3.1613 -3.1613 2.6758 2.6758 4.5878 4.5878 6.2627 6.2627 9.7963 9.7963 11.4263 11.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0394-0.2384 ( 2049 PWs) bands (ev): -18.7988 -18.7988 -18.7863 -18.7863 -17.7604 -17.7604 -17.7524 -17.7524 -17.7425 -17.7425 -3.7589 -3.7589 4.0614 4.0614 5.4871 5.4871 6.7128 6.7128 10.6694 10.6694 11.5684 11.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1088-0.1360 ( 2050 PWs) bands (ev): -18.7996 -18.7996 -18.7862 -18.7862 -17.7614 -17.7614 -17.7523 -17.7523 -17.7430 -17.7430 -3.9277 -3.9277 5.0472 5.0472 5.6411 5.6411 6.5936 6.5936 10.8226 10.8226 11.5874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1088 0.0345 ( 2053 PWs) bands (ev): -18.8003 -18.8003 -18.7861 -18.7861 -17.7629 -17.7629 -17.7516 -17.7516 -17.7430 -17.7430 -4.0316 -4.0316 5.5690 5.5690 6.2046 6.2046 6.6422 6.6422 10.3858 10.3858 11.3688 11.3688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1088 0.2049 ( 2049 PWs) bands (ev): -18.7993 -18.7993 -18.7853 -18.7853 -17.7618 -17.7618 -17.7507 -17.7507 -17.7421 -17.7421 -3.7497 -3.7497 4.6554 4.6554 5.8376 5.8376 6.2410 6.2410 10.9963 10.9963 11.1823 11.1823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1088 0.3754 ( 2068 PWs) bands (ev): -18.7975 -18.7975 -18.7845 -18.7845 -17.7592 -17.7592 -17.7502 -17.7502 -17.7405 -17.7405 -3.1732 -3.1732 2.9704 2.9704 5.3019 5.3019 5.7032 5.7032 10.0418 10.0418 11.0812 11.0820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1088-0.6473 ( 2068 PWs) bands (ev): -18.7961 -18.7961 -18.7842 -18.7842 -17.7574 -17.7574 -17.7498 -17.7498 -17.7398 -17.7398 -2.6701 -2.6701 1.9070 1.9070 4.8444 4.8444 5.3647 5.3647 9.7661 9.7661 10.9705 10.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1088-0.4769 ( 2066 PWs) bands (ev): -18.7962 -18.7962 -18.7848 -18.7848 -17.7574 -17.7574 -17.7500 -17.7500 -17.7407 -17.7407 -2.8576 -2.8576 2.2880 2.2880 4.7126 4.7126 5.3700 5.3700 10.0828 10.0828 11.3257 11.3257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1088-0.3064 ( 2056 PWs) bands (ev): -18.7978 -18.7978 -18.7857 -18.7857 -17.7588 -17.7588 -17.7515 -17.7515 -17.7421 -17.7421 -3.4685 -3.4685 3.7156 3.7156 4.9941 4.9941 5.8161 5.8161 10.5438 10.5438 12.0480 12.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2570-0.2039 ( 2053 PWs) bands (ev): -18.7985 -18.7985 -18.7847 -18.7847 -17.7596 -17.7596 -17.7516 -17.7516 -17.7408 -17.7408 -3.4530 -3.4530 3.3233 3.3233 5.5787 5.5787 6.1448 6.1448 10.0939 10.0939 11.5225 11.5225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2570-0.0335 ( 2046 PWs) bands (ev): -18.7996 -18.7996 -18.7846 -18.7846 -17.7617 -17.7617 -17.7510 -17.7510 -17.7411 -17.7411 -3.6777 -3.6777 4.0019 4.0019 5.8007 5.8007 6.4693 6.4693 10.5808 10.5808 11.1574 11.1574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2570 0.1370 ( 2047 PWs) bands (ev): -18.7994 -18.7994 -18.7840 -18.7840 -17.7621 -17.7621 -17.7496 -17.7496 -17.7406 -17.7406 -3.5452 -3.5452 4.0271 4.0271 5.6458 5.6458 6.0878 6.0878 9.8351 9.8351 10.8073 10.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2570 0.3074 ( 2044 PWs) bands (ev): -18.7980 -18.7980 -18.7833 -18.7833 -17.7605 -17.7605 -17.7485 -17.7485 -17.7397 -17.7397 -3.0980 -3.0980 3.1750 3.1750 4.9339 4.9339 5.6491 5.6491 9.7520 9.7520 10.6860 10.6860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2570-0.7153 ( 2064 PWs) bands (ev): -18.7965 -18.7965 -18.7831 -18.7831 -17.7582 -17.7582 -17.7481 -17.7481 -17.7394 -17.7394 -2.5755 -2.5755 2.3873 2.3873 3.8917 3.8917 5.4217 5.4217 9.5869 9.5869 10.6271 10.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2570-0.5448 ( 2055 PWs) bands (ev): -18.7959 -18.7959 -18.7835 -18.7835 -17.7571 -17.7571 -17.7486 -17.7486 -17.7397 -17.7397 -2.4962 -2.4962 2.3808 2.3808 3.3910 3.3910 5.5048 5.5048 9.7827 9.7827 10.8771 10.8771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2570-0.3744 ( 2045 PWs) bands (ev): -18.7968 -18.7968 -18.7842 -18.7842 -17.7576 -17.7576 -17.7504 -17.7504 -17.7403 -17.7403 -2.9574 -2.9574 2.8113 2.8113 4.1516 4.1516 5.7874 5.7874 10.2384 10.2384 11.4034 11.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4052-0.2719 ( 2034 PWs) bands (ev): -18.7977 -18.7977 -18.7833 -18.7833 -17.7584 -17.7584 -17.7516 -17.7516 -17.7381 -17.7381 -2.9142 -2.9142 1.9308 1.9308 5.5040 5.5040 6.0498 6.0498 9.9184 9.9184 11.3291 11.3291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4052-0.1015 ( 2043 PWs) bands (ev): -18.7985 -18.7985 -18.7832 -18.7832 -17.7600 -17.7600 -17.7511 -17.7511 -17.7384 -17.7384 -3.1247 -3.1247 2.3788 2.3788 5.2432 5.2432 6.3747 6.3747 10.4356 10.4356 11.2132 11.2132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4052 0.0690 ( 2043 PWs) bands (ev): -18.7987 -18.7987 -18.7828 -18.7828 -17.7611 -17.7611 -17.7496 -17.7496 -17.7382 -17.7382 -3.0933 -3.0933 2.8820 2.8820 4.7611 4.7611 5.6619 5.6619 10.7447 10.7447 11.0866 11.0866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4052 0.2394 ( 2051 PWs) bands (ev): -18.7981 -18.7981 -18.7822 -18.7822 -17.7612 -17.7612 -17.7480 -17.7480 -17.7376 -17.7376 -2.8171 -2.8171 2.4582 2.4582 4.8621 4.8621 5.4740 5.4740 8.9215 8.9215 10.6451 10.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4052-0.7833 ( 2051 PWs) bands (ev): -18.7971 -18.7971 -18.7820 -18.7820 -17.7599 -17.7599 -17.7474 -17.7474 -17.7375 -17.7375 -2.4740 -2.4740 2.0552 2.0552 4.3595 4.3595 5.2096 5.2096 9.2608 9.2608 10.5449 10.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4052-0.6128 ( 2048 PWs) bands (ev): -18.7964 -18.7964 -18.7824 -18.7824 -17.7581 -17.7581 -17.7485 -17.7485 -17.7378 -17.7378 -2.3779 -2.3779 2.3856 2.3856 3.2070 3.2070 5.4232 5.4232 9.7964 9.7964 10.9801 10.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4052-0.4424 ( 2044 PWs) bands (ev): -18.7967 -18.7967 -18.7830 -18.7830 -17.7574 -17.7574 -17.7506 -17.7506 -17.7379 -17.7379 -2.5941 -2.5941 2.0759 2.0759 3.9679 3.9679 5.8688 5.8688 10.3138 10.3138 10.7056 10.7056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4839 0.1360 ( 2034 PWs) bands (ev): -18.7977 -18.7977 -18.7833 -18.7833 -17.7583 -17.7583 -17.7517 -17.7517 -17.7380 -17.7380 -2.8840 -2.8840 1.8655 1.8655 5.5197 5.5197 5.9645 5.9645 9.8489 9.8489 11.3144 11.3145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4839 0.3064 ( 2050 PWs) bands (ev): -18.7979 -18.7979 -18.7830 -18.7830 -17.7591 -17.7591 -17.7508 -17.7508 -17.7381 -17.7381 -2.8206 -2.8206 1.7174 1.7174 4.9506 4.9506 6.2652 6.2652 10.3161 10.3161 11.3845 11.3845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4839 0.4769 ( 2048 PWs) bands (ev): -18.7978 -18.7978 -18.7825 -18.7825 -17.7595 -17.7595 -17.7495 -17.7495 -17.7380 -17.7380 -2.6851 -2.6851 2.1697 2.1697 3.8946 3.8946 5.3600 5.3600 11.3001 11.3001 12.5900 12.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4839 0.6473 ( 2049 PWs) bands (ev): -18.7976 -18.7976 -18.7821 -18.7821 -17.7602 -17.7602 -17.7480 -17.7480 -17.7375 -17.7375 -2.5257 -2.5257 2.1947 2.1947 3.9393 3.9393 4.7691 4.7691 10.3302 10.3302 11.3454 11.3454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4839-0.3754 ( 2052 PWs) bands (ev): -18.7974 -18.7974 -18.7820 -18.7820 -17.7606 -17.7606 -17.7473 -17.7473 -17.7373 -17.7373 -2.4826 -2.4826 1.9129 1.9129 4.3650 4.3650 5.2978 5.2978 8.6386 8.6386 10.8510 10.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4839-0.2049 ( 2053 PWs) bands (ev): -18.7972 -18.7972 -18.7825 -18.7825 -17.7597 -17.7597 -17.7484 -17.7484 -17.7378 -17.7378 -2.6418 -2.6418 2.3568 2.3568 4.3117 4.3117 5.1587 5.1587 9.4903 9.4903 10.9149 10.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4839-0.0345 ( 2044 PWs) bands (ev): -18.7973 -18.7973 -18.7831 -18.7831 -17.7582 -17.7582 -17.7508 -17.7508 -17.7381 -17.7381 -2.8259 -2.8259 2.5193 2.5193 4.2845 4.2845 5.6328 5.6328 10.1543 10.1543 11.4806 11.4807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3358 0.0680 ( 2045 PWs) bands (ev): -18.7984 -18.7984 -18.7846 -18.7846 -17.7593 -17.7593 -17.7519 -17.7519 -17.7405 -17.7405 -3.4052 -3.4052 3.1764 3.1764 5.4708 5.4708 6.1313 6.1313 10.1162 10.1162 11.4112 11.4112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3358 0.2384 ( 2040 PWs) bands (ev): -18.7980 -18.7980 -18.7842 -18.7842 -17.7594 -17.7594 -17.7507 -17.7507 -17.7402 -17.7402 -3.1682 -3.1682 2.4921 2.4921 5.1003 5.1003 6.1787 6.1787 10.2487 10.2487 11.3285 11.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3358 0.4089 ( 2058 PWs) bands (ev): -18.7973 -18.7973 -18.7835 -18.7835 -17.7587 -17.7587 -17.7493 -17.7493 -17.7398 -17.7398 -2.7665 -2.7665 2.3557 2.3557 3.7866 3.7866 5.2945 5.2945 11.2369 11.2369 12.7845 12.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3358 0.5793 ( 2054 PWs) bands (ev): -18.7968 -18.7968 -18.7830 -18.7830 -17.7585 -17.7585 -17.7485 -17.7485 -17.7392 -17.7392 -2.4854 -2.4854 2.5958 2.5958 3.0221 3.0221 4.5530 4.5530 11.6366 11.6366 12.7230 12.7230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3358-0.4434 ( 2060 PWs) bands (ev): -18.7971 -18.7971 -18.7830 -18.7830 -17.7595 -17.7595 -17.7480 -17.7480 -17.7391 -17.7391 -2.6118 -2.6118 2.3327 2.3327 4.0687 4.0687 4.5231 4.5231 10.3648 10.3648 11.5778 11.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3358-0.2729 ( 2060 PWs) bands (ev): -18.7978 -18.7978 -18.7836 -18.7836 -17.7603 -17.7603 -17.7487 -17.7487 -17.7398 -17.7398 -3.0215 -3.0215 2.8634 2.8634 4.5279 4.5279 5.5797 5.5797 9.0916 9.0916 11.3809 11.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3358-0.1025 ( 2059 PWs) bands (ev): -18.7983 -18.7983 -18.7843 -18.7843 -17.7598 -17.7598 -17.7508 -17.7508 -17.7405 -17.7405 -3.3505 -3.3505 3.6762 3.6762 4.7418 4.7418 5.7683 5.7683 10.1932 10.1932 11.4490 11.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1876-0.0000 ( 2052 PWs) bands (ev): -18.7996 -18.7996 -18.7861 -18.7861 -17.7612 -17.7612 -17.7525 -17.7525 -17.7427 -17.7427 -3.8986 -3.8986 4.8887 4.8887 5.5352 5.5352 6.6460 6.6460 10.9963 10.9963 11.5967 11.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1876 0.1705 ( 2051 PWs) bands (ev): -18.7990 -18.7990 -18.7857 -18.7857 -17.7608 -17.7608 -17.7517 -17.7517 -17.7422 -17.7422 -3.7154 -3.7154 4.0847 4.0847 5.6763 5.6763 6.2277 6.2277 10.2838 10.2838 11.6381 11.6381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1876 0.3409 ( 2054 PWs) bands (ev): -18.7977 -18.7977 -18.7849 -18.7849 -17.7595 -17.7595 -17.7504 -17.7504 -17.7410 -17.7410 -3.2289 -3.2289 3.0634 3.0634 4.7221 4.7221 5.5118 5.5118 10.8118 10.8118 11.7821 11.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1876 0.5114 ( 2064 PWs) bands (ev): -18.7966 -18.7966 -18.7842 -18.7842 -17.7580 -17.7580 -17.7500 -17.7500 -17.7398 -17.7398 -2.7141 -2.7141 2.1943 2.1943 4.1392 4.1392 4.8521 4.8521 11.2271 11.2271 11.6699 11.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1876-0.5114 ( 2064 PWs) bands (ev): -18.7966 -18.7966 -18.7842 -18.7842 -17.7580 -17.7580 -17.7500 -17.7500 -17.7398 -17.7398 -2.7141 -2.7141 2.1943 2.1943 4.1392 4.1392 4.8521 4.8521 11.2271 11.2271 11.6699 11.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1876-0.3409 ( 2054 PWs) bands (ev): -18.7977 -18.7977 -18.7849 -18.7849 -17.7595 -17.7595 -17.7504 -17.7504 -17.7410 -17.7410 -3.2289 -3.2289 3.0634 3.0634 4.7221 4.7221 5.5118 5.5118 10.8118 10.8118 11.7821 11.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1876-0.1705 ( 2051 PWs) bands (ev): -18.7990 -18.7990 -18.7857 -18.7857 -17.7608 -17.7608 -17.7517 -17.7517 -17.7422 -17.7422 -3.7154 -3.7154 4.0847 4.0847 5.6763 5.6763 6.2277 6.2277 10.2838 10.2838 11.6381 11.6381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0788-0.1360 ( 2053 PWs) bands (ev): -18.7990 -18.7990 -18.7851 -18.7851 -17.7603 -17.7603 -17.7524 -17.7524 -17.7410 -17.7410 -3.6014 -3.6014 3.0958 3.0958 6.1925 6.1925 6.9727 6.9727 10.0182 10.0182 11.7830 11.7831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0788 0.0345 ( 2051 PWs) bands (ev): -18.7994 -18.7994 -18.7850 -18.7850 -17.7612 -17.7612 -17.7518 -17.7518 -17.7410 -17.7410 -3.6791 -3.6791 3.8741 3.8741 5.6621 5.6621 6.6638 6.6638 10.6150 10.6150 11.0649 11.0649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0788 0.2049 ( 2060 PWs) bands (ev): -18.7987 -18.7987 -18.7843 -18.7843 -17.7613 -17.7613 -17.7500 -17.7500 -17.7403 -17.7403 -3.4151 -3.4151 3.4959 3.4959 5.3341 5.3341 6.2874 6.2874 9.1839 9.1839 10.1620 10.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1719 0.1719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0788 0.3754 ( 2049 PWs) bands (ev): -18.7975 -18.7975 -18.7836 -18.7836 -17.7601 -17.7601 -17.7489 -17.7489 -17.7392 -17.7392 -2.9179 -2.9179 2.5280 2.5280 4.5141 4.5141 5.8825 5.8825 9.5036 9.5037 10.2077 10.2077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0788-0.6473 ( 2057 PWs) bands (ev): -18.7965 -18.7965 -18.7835 -18.7835 -17.7584 -17.7584 -17.7490 -17.7490 -17.7390 -17.7390 -2.5479 -2.5479 2.1924 2.1924 3.3196 3.3196 5.8535 5.8535 9.8310 9.8310 11.3185 11.3185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0788-0.4769 ( 2059 PWs) bands (ev): -18.7967 -18.7967 -18.7840 -18.7840 -17.7578 -17.7578 -17.7500 -17.7500 -17.7398 -17.7398 -2.7235 -2.7235 2.4261 2.4261 3.2459 3.2459 6.1773 6.1773 10.1900 10.1900 12.0730 12.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0788-0.3064 ( 2049 PWs) bands (ev): -18.7979 -18.7979 -18.7847 -18.7847 -17.7589 -17.7589 -17.7514 -17.7514 -17.7405 -17.7405 -3.2172 -3.2172 2.5229 2.5229 4.8356 4.8356 6.6696 6.6696 10.8307 10.8308 11.2983 11.2983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0694-0.2039 ( 2053 PWs) bands (ev): -18.7985 -18.7985 -18.7847 -18.7847 -17.7596 -17.7596 -17.7516 -17.7516 -17.7408 -17.7408 -3.4530 -3.4530 3.3233 3.3233 5.5787 5.5787 6.1448 6.1448 10.0939 10.0939 11.5225 11.5225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0694-0.0335 ( 2046 PWs) bands (ev): -18.7996 -18.7996 -18.7846 -18.7846 -17.7617 -17.7617 -17.7510 -17.7510 -17.7411 -17.7411 -3.6777 -3.6777 4.0019 4.0019 5.8007 5.8007 6.4693 6.4693 10.5808 10.5808 11.1574 11.1574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0694 0.1370 ( 2047 PWs) bands (ev): -18.7994 -18.7994 -18.7840 -18.7840 -17.7621 -17.7621 -17.7496 -17.7496 -17.7406 -17.7406 -3.5452 -3.5452 4.0271 4.0271 5.6458 5.6458 6.0878 6.0878 9.8351 9.8351 10.8073 10.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0694 0.3074 ( 2044 PWs) bands (ev): -18.7980 -18.7980 -18.7833 -18.7833 -17.7605 -17.7605 -17.7485 -17.7485 -17.7397 -17.7397 -3.0980 -3.0980 3.1750 3.1750 4.9339 4.9339 5.6491 5.6491 9.7520 9.7520 10.6860 10.6860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0694-0.7153 ( 2064 PWs) bands (ev): -18.7965 -18.7965 -18.7831 -18.7831 -17.7582 -17.7582 -17.7481 -17.7481 -17.7394 -17.7394 -2.5755 -2.5755 2.3873 2.3873 3.8917 3.8917 5.4217 5.4217 9.5869 9.5869 10.6271 10.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0694-0.5448 ( 2055 PWs) bands (ev): -18.7959 -18.7959 -18.7835 -18.7835 -17.7571 -17.7571 -17.7486 -17.7486 -17.7397 -17.7397 -2.4962 -2.4962 2.3808 2.3808 3.3910 3.3910 5.5048 5.5048 9.7827 9.7827 10.8771 10.8771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0694-0.3744 ( 2045 PWs) bands (ev): -18.7968 -18.7968 -18.7842 -18.7842 -17.7576 -17.7576 -17.7504 -17.7504 -17.7403 -17.7403 -2.9574 -2.9574 2.8113 2.8113 4.1516 4.1516 5.7874 5.7874 10.2384 10.2384 11.4034 11.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2176-0.2719 ( 2048 PWs) bands (ev): -18.7973 -18.7973 -18.7834 -18.7834 -17.7581 -17.7581 -17.7506 -17.7506 -17.7390 -17.7390 -3.0073 -3.0073 3.5296 3.5296 4.1584 4.1584 5.4577 5.4577 9.0748 9.0748 10.6040 10.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2176-0.1015 ( 2047 PWs) bands (ev): -18.7989 -18.7989 -18.7833 -18.7833 -17.7608 -17.7608 -17.7500 -17.7500 -17.7395 -17.7395 -3.3456 -3.3456 3.8558 3.8558 4.8043 4.8043 5.8955 5.8955 10.0147 10.0147 11.5848 11.5848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2176 0.0690 ( 2044 PWs) bands (ev): -18.7994 -18.7994 -18.7829 -18.7829 -17.7624 -17.7624 -17.7485 -17.7485 -17.7394 -17.7394 -3.3586 -3.3586 3.6193 3.6193 5.3650 5.3650 6.1962 6.1962 9.2701 9.2701 10.3311 10.3312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2176 0.2394 ( 2035 PWs) bands (ev): -18.7985 -18.7985 -18.7823 -18.7823 -17.7614 -17.7614 -17.7473 -17.7473 -17.7391 -17.7391 -3.0400 -3.0400 3.2466 3.2466 5.0534 5.0534 5.4287 5.4287 9.6609 9.6609 10.4720 10.4720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2176-0.7833 ( 2057 PWs) bands (ev): -18.7968 -18.7968 -18.7820 -18.7820 -17.7587 -17.7587 -17.7470 -17.7470 -17.7389 -17.7389 -2.5323 -2.5323 2.8865 2.8865 4.1267 4.1267 4.5548 4.5548 8.6561 8.6561 12.1968 12.1968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2176-0.6128 ( 2049 PWs) bands (ev): -18.7956 -18.7956 -18.7824 -18.7824 -17.7568 -17.7568 -17.7476 -17.7476 -17.7386 -17.7386 -2.2329 -2.2329 2.6029 2.6029 3.8212 3.8212 4.1011 4.1011 8.3509 8.3509 11.9671 11.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2176-0.4424 ( 2046 PWs) bands (ev): -18.7958 -18.7958 -18.7830 -18.7830 -17.7567 -17.7567 -17.7493 -17.7493 -17.7385 -17.7385 -2.5002 -2.5002 2.9469 2.9469 3.8141 3.8141 4.5301 4.5301 8.8515 8.8515 10.2773 10.2773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3658-0.3399 ( 2054 PWs) bands (ev): -18.7965 -18.7965 -18.7822 -18.7822 -17.7571 -17.7571 -17.7506 -17.7506 -17.7364 -17.7364 -2.4984 -2.4984 2.4701 2.4701 4.2648 4.2648 5.1343 5.1343 8.8237 8.8237 9.2522 9.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3658-0.1695 ( 2043 PWs) bands (ev): -18.7978 -18.7978 -18.7821 -18.7821 -17.7594 -17.7594 -17.7499 -17.7499 -17.7371 -17.7371 -2.8191 -2.8191 2.7175 2.7175 4.3502 4.3502 5.6801 5.6801 9.8168 9.8168 10.8359 10.8359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3658 0.0010 ( 2044 PWs) bands (ev): -18.7987 -18.7987 -18.7817 -18.7817 -17.7616 -17.7616 -17.7482 -17.7482 -17.7373 -17.7373 -2.9295 -2.9295 2.8030 2.8030 4.4723 4.4723 5.9179 5.9179 9.4541 9.4541 10.8712 10.8712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3658 0.1715 ( 2039 PWs) bands (ev): -18.7985 -18.7985 -18.7813 -18.7813 -17.7620 -17.7620 -17.7470 -17.7470 -17.7370 -17.7370 -2.7681 -2.7681 2.5281 2.5281 4.7277 4.7277 5.5428 5.5428 9.2773 9.2773 10.2255 10.2255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3658-0.8513 ( 2037 PWs) bands (ev): -18.7974 -18.7974 -18.7811 -18.7811 -17.7602 -17.7602 -17.7466 -17.7466 -17.7370 -17.7370 -2.4182 -2.4182 2.4372 2.4372 4.0273 4.0273 5.0117 5.0117 9.2417 9.2417 9.9341 9.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3658-0.6808 ( 2045 PWs) bands (ev): -18.7961 -18.7961 -18.7814 -18.7814 -17.7577 -17.7577 -17.7476 -17.7476 -17.7368 -17.7368 -2.1305 -2.1305 2.6770 2.6770 3.5545 3.5545 4.1238 4.1238 8.3567 8.3567 11.6124 11.6124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3658-0.5104 ( 2050 PWs) bands (ev): -18.7957 -18.7957 -18.7819 -18.7819 -17.7565 -17.7565 -17.7494 -17.7494 -17.7362 -17.7362 -2.1753 -2.1753 2.6883 2.6883 3.4854 3.4854 4.4721 4.4721 8.2835 8.2835 9.8618 9.8618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3109 0.3109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5233 0.0680 ( 2045 PWs) bands (ev): -18.7964 -18.7964 -18.7822 -18.7822 -17.7570 -17.7570 -17.7507 -17.7507 -17.7363 -17.7363 -2.4511 -2.4511 2.3781 2.3781 4.1256 4.1256 5.1602 5.1602 8.7569 8.7569 9.6411 9.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5233 0.2384 ( 2041 PWs) bands (ev): -18.7971 -18.7971 -18.7819 -18.7819 -17.7585 -17.7585 -17.7496 -17.7496 -17.7368 -17.7368 -2.5172 -2.5172 2.1173 2.1173 4.0636 4.0636 5.6823 5.6823 10.0641 10.0641 10.4264 10.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5233 0.4089 ( 2043 PWs) bands (ev): -18.7978 -18.7978 -18.7815 -18.7815 -17.7602 -17.7602 -17.7479 -17.7479 -17.7371 -17.7371 -2.5338 -2.5338 2.3511 2.3511 3.4562 3.4562 5.6951 5.6951 9.8407 9.8407 11.5088 11.5088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7941 0.7941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5233 0.5793 ( 2046 PWs) bands (ev): -18.7980 -18.7980 -18.7811 -18.7811 -17.7611 -17.7611 -17.7468 -17.7468 -17.7369 -17.7369 -2.4658 -2.4658 2.2828 2.2828 3.9135 3.9135 4.6413 4.6413 10.7218 10.7218 11.0168 11.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5233-0.4434 ( 2046 PWs) bands (ev): -18.7976 -18.7976 -18.7810 -18.7810 -17.7607 -17.7607 -17.7464 -17.7464 -17.7369 -17.7369 -2.3469 -2.3469 2.2278 2.2278 3.4455 3.4455 5.2872 5.2872 9.2580 9.2580 11.0018 11.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8938 0.8938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5233-0.2729 ( 2044 PWs) bands (ev): -18.7969 -18.7969 -18.7814 -18.7814 -17.7592 -17.7592 -17.7473 -17.7473 -17.7369 -17.7369 -2.2970 -2.2970 2.4826 2.4826 3.3079 3.3079 5.0795 5.0795 9.4059 9.4059 10.3823 10.3823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5233-0.1025 ( 2042 PWs) bands (ev): -18.7963 -18.7963 -18.7819 -18.7819 -17.7574 -17.7574 -17.7495 -17.7495 -17.7365 -17.7365 -2.3595 -2.3595 2.8609 2.8609 3.5087 3.5087 4.6113 4.6113 9.0368 9.0368 10.2055 10.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0752 0.0752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3751-0.0000 ( 2046 PWs) bands (ev): -18.7972 -18.7972 -18.7833 -18.7833 -17.7577 -17.7577 -17.7510 -17.7510 -17.7387 -17.7387 -2.9299 -2.9299 3.3413 3.3413 3.9036 3.9036 5.5325 5.5325 9.1228 9.1228 11.2782 11.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3751 0.1705 ( 2049 PWs) bands (ev): -18.7973 -18.7973 -18.7829 -18.7829 -17.7586 -17.7586 -17.7495 -17.7495 -17.7388 -17.7388 -2.8264 -2.8264 2.7601 2.7601 4.1301 4.1301 5.5078 5.5078 9.8784 9.8784 10.8946 10.8946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3751 0.3409 ( 2056 PWs) bands (ev): -18.7974 -18.7974 -18.7823 -18.7823 -17.7595 -17.7595 -17.7476 -17.7476 -17.7388 -17.7388 -2.5888 -2.5888 2.4893 2.4893 3.3805 3.3805 5.5396 5.5396 9.4967 9.4967 12.1257 12.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3751 0.5114 ( 2049 PWs) bands (ev): -18.7973 -18.7973 -18.7819 -18.7819 -17.7597 -17.7597 -17.7469 -17.7469 -17.7386 -17.7386 -2.3970 -2.3970 2.6955 2.6955 3.0790 3.0790 4.2289 4.2289 11.0645 11.0645 12.7918 12.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3751-0.5114 ( 2049 PWs) bands (ev): -18.7973 -18.7973 -18.7819 -18.7819 -17.7597 -17.7597 -17.7469 -17.7469 -17.7386 -17.7386 -2.3970 -2.3970 2.6955 2.6955 3.0790 3.0790 4.2289 4.2289 11.0645 11.0645 12.7918 12.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3751-0.3409 ( 2056 PWs) bands (ev): -18.7974 -18.7974 -18.7823 -18.7823 -17.7595 -17.7595 -17.7476 -17.7476 -17.7388 -17.7388 -2.5888 -2.5888 2.4893 2.4893 3.3805 3.3805 5.5396 5.5396 9.4967 9.4967 12.1257 12.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3751-0.1705 ( 2049 PWs) bands (ev): -18.7973 -18.7973 -18.7829 -18.7829 -17.7586 -17.7586 -17.7495 -17.7495 -17.7388 -17.7388 -2.8264 -2.8264 2.7601 2.7601 4.1301 4.1301 5.5078 5.5078 9.8784 9.8784 10.8946 10.8946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2270-0.0680 ( 2045 PWs) bands (ev): -18.7984 -18.7984 -18.7846 -18.7846 -17.7593 -17.7593 -17.7519 -17.7519 -17.7405 -17.7405 -3.4052 -3.4052 3.1764 3.1764 5.4708 5.4708 6.1313 6.1313 10.1162 10.1162 11.4112 11.4112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2270 0.1025 ( 2059 PWs) bands (ev): -18.7983 -18.7983 -18.7843 -18.7843 -17.7598 -17.7598 -17.7508 -17.7508 -17.7405 -17.7405 -3.3505 -3.3505 3.6762 3.6762 4.7418 4.7418 5.7683 5.7683 10.1932 10.1932 11.4490 11.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2270 0.2729 ( 2060 PWs) bands (ev): -18.7978 -18.7978 -18.7836 -18.7836 -17.7603 -17.7603 -17.7487 -17.7487 -17.7398 -17.7398 -3.0215 -3.0215 2.8634 2.8634 4.5279 4.5279 5.5797 5.5797 9.0916 9.0916 11.3809 11.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2270 0.4434 ( 2060 PWs) bands (ev): -18.7971 -18.7971 -18.7830 -18.7830 -17.7595 -17.7595 -17.7480 -17.7480 -17.7391 -17.7391 -2.6118 -2.6118 2.3327 2.3327 4.0687 4.0687 4.5231 4.5231 10.3648 10.3648 11.5778 11.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2270-0.5793 ( 2054 PWs) bands (ev): -18.7968 -18.7968 -18.7830 -18.7830 -17.7585 -17.7585 -17.7485 -17.7485 -17.7392 -17.7392 -2.4854 -2.4854 2.5958 2.5958 3.0221 3.0221 4.5530 4.5530 11.6366 11.6366 12.7230 12.7231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2270-0.4089 ( 2058 PWs) bands (ev): -18.7973 -18.7973 -18.7835 -18.7835 -17.7587 -17.7587 -17.7493 -17.7493 -17.7398 -17.7398 -2.7665 -2.7665 2.3557 2.3557 3.7866 3.7866 5.2945 5.2945 11.2369 11.2369 12.7845 12.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2270-0.2384 ( 2040 PWs) bands (ev): -18.7980 -18.7980 -18.7842 -18.7842 -17.7594 -17.7594 -17.7507 -17.7507 -17.7402 -17.7402 -3.1682 -3.1682 2.4921 2.4921 5.1003 5.1003 6.1787 6.1787 10.2487 10.2487 11.3285 11.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1182-0.2039 ( 2036 PWs) bands (ev): -18.7983 -18.7983 -18.7837 -18.7837 -17.7592 -17.7592 -17.7523 -17.7523 -17.7384 -17.7384 -3.0596 -3.0596 1.7015 1.7015 5.9047 5.9047 6.9991 6.9991 9.5967 9.5967 11.4829 11.4829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1182-0.0335 ( 2049 PWs) bands (ev): -18.7984 -18.7984 -18.7836 -18.7836 -17.7595 -17.7595 -17.7519 -17.7519 -17.7385 -17.7385 -3.1264 -3.1264 2.2954 2.2954 5.0599 5.0599 6.6331 6.6331 10.6229 10.6229 11.0460 11.0460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1182 0.1370 ( 2049 PWs) bands (ev): -18.7981 -18.7981 -18.7831 -18.7831 -17.7605 -17.7605 -17.7498 -17.7498 -17.7381 -17.7381 -2.9773 -2.9773 2.6256 2.6256 4.3896 4.3896 6.1729 6.1729 9.5182 9.5182 10.4835 10.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1182 0.3074 ( 2054 PWs) bands (ev): -18.7977 -18.7977 -18.7825 -18.7825 -17.7611 -17.7611 -17.7482 -17.7482 -17.7373 -17.7373 -2.6858 -2.6858 1.9616 1.9616 4.8685 4.8685 5.9989 5.9989 8.3545 8.3545 9.5735 9.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1182-0.7153 ( 2050 PWs) bands (ev): -18.7973 -18.7973 -18.7824 -18.7824 -17.7602 -17.7602 -17.7482 -17.7482 -17.7373 -17.7373 -2.5125 -2.5125 1.8851 1.8851 4.0071 4.0071 5.8753 5.8753 9.1439 9.1439 10.1365 10.1365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1182-0.5448 ( 2046 PWs) bands (ev): -18.7972 -18.7972 -18.7829 -18.7829 -17.7588 -17.7588 -17.7499 -17.7499 -17.7380 -17.7380 -2.6160 -2.6160 2.2274 2.2274 3.3250 3.3250 6.1476 6.1476 9.9792 9.9792 11.9768 11.9768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1182-0.3744 ( 2041 PWs) bands (ev): -18.7977 -18.7977 -18.7835 -18.7835 -17.7586 -17.7586 -17.7516 -17.7516 -17.7383 -17.7383 -2.8491 -2.8491 1.7016 1.7016 4.7203 4.7203 6.6491 6.6491 10.7593 10.7593 11.1649 11.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0300-0.2719 ( 2034 PWs) bands (ev): -18.7977 -18.7977 -18.7833 -18.7833 -17.7584 -17.7584 -17.7516 -17.7516 -17.7381 -17.7381 -2.9142 -2.9142 1.9308 1.9308 5.5040 5.5040 6.0498 6.0498 9.9184 9.9184 11.3291 11.3291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0300-0.1015 ( 2043 PWs) bands (ev): -18.7985 -18.7985 -18.7832 -18.7832 -17.7600 -17.7600 -17.7511 -17.7511 -17.7384 -17.7384 -3.1247 -3.1247 2.3788 2.3788 5.2432 5.2432 6.3747 6.3747 10.4356 10.4356 11.2132 11.2132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0300 0.0690 ( 2043 PWs) bands (ev): -18.7987 -18.7987 -18.7828 -18.7828 -17.7611 -17.7611 -17.7496 -17.7496 -17.7382 -17.7382 -3.0933 -3.0933 2.8820 2.8820 4.7611 4.7611 5.6619 5.6619 10.7447 10.7447 11.0866 11.0866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0300 0.2394 ( 2051 PWs) bands (ev): -18.7981 -18.7981 -18.7822 -18.7822 -17.7612 -17.7612 -17.7480 -17.7480 -17.7376 -17.7376 -2.8171 -2.8171 2.4582 2.4582 4.8621 4.8621 5.4740 5.4740 8.9215 8.9215 10.6451 10.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0300-0.7833 ( 2051 PWs) bands (ev): -18.7971 -18.7971 -18.7820 -18.7820 -17.7599 -17.7599 -17.7474 -17.7474 -17.7375 -17.7375 -2.4740 -2.4740 2.0552 2.0552 4.3595 4.3595 5.2096 5.2096 9.2608 9.2608 10.5449 10.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0300-0.6128 ( 2048 PWs) bands (ev): -18.7964 -18.7964 -18.7824 -18.7824 -17.7581 -17.7581 -17.7485 -17.7485 -17.7378 -17.7378 -2.3779 -2.3779 2.3856 2.3856 3.2070 3.2070 5.4232 5.4232 9.7964 9.7964 10.9801 10.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0300-0.4424 ( 2044 PWs) bands (ev): -18.7967 -18.7967 -18.7830 -18.7830 -17.7574 -17.7574 -17.7506 -17.7506 -17.7379 -17.7379 -2.5941 -2.5941 2.0759 2.0759 3.9679 3.9679 5.8688 5.8688 10.3138 10.3138 10.7056 10.7056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782-0.3399 ( 2054 PWs) bands (ev): -18.7965 -18.7965 -18.7822 -18.7822 -17.7571 -17.7571 -17.7506 -17.7506 -17.7364 -17.7364 -2.4984 -2.4984 2.4701 2.4701 4.2648 4.2648 5.1343 5.1343 8.8237 8.8237 9.2522 9.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782-0.1695 ( 2043 PWs) bands (ev): -18.7978 -18.7978 -18.7821 -18.7821 -17.7594 -17.7594 -17.7499 -17.7499 -17.7371 -17.7371 -2.8191 -2.8191 2.7175 2.7175 4.3502 4.3502 5.6801 5.6801 9.8168 9.8168 10.8359 10.8359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782 0.0010 ( 2044 PWs) bands (ev): -18.7987 -18.7987 -18.7817 -18.7817 -17.7616 -17.7616 -17.7482 -17.7482 -17.7373 -17.7373 -2.9295 -2.9295 2.8030 2.8030 4.4723 4.4723 5.9179 5.9179 9.4541 9.4541 10.8712 10.8712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782 0.1715 ( 2039 PWs) bands (ev): -18.7985 -18.7985 -18.7813 -18.7813 -17.7620 -17.7620 -17.7470 -17.7470 -17.7370 -17.7370 -2.7681 -2.7681 2.5281 2.5281 4.7277 4.7277 5.5428 5.5428 9.2773 9.2773 10.2255 10.2255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782-0.8513 ( 2037 PWs) bands (ev): -18.7974 -18.7974 -18.7811 -18.7811 -17.7602 -17.7602 -17.7466 -17.7466 -17.7370 -17.7370 -2.4182 -2.4182 2.4372 2.4372 4.0273 4.0273 5.0117 5.0117 9.2417 9.2417 9.9341 9.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782-0.6808 ( 2045 PWs) bands (ev): -18.7961 -18.7961 -18.7814 -18.7814 -17.7577 -17.7577 -17.7476 -17.7476 -17.7368 -17.7368 -2.1305 -2.1305 2.6770 2.6770 3.5545 3.5545 4.1238 4.1238 8.3567 8.3567 11.6124 11.6124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1782-0.5104 ( 2050 PWs) bands (ev): -18.7957 -18.7957 -18.7819 -18.7819 -17.7565 -17.7565 -17.7494 -17.7494 -17.7362 -17.7362 -2.1753 -2.1753 2.6883 2.6883 3.4854 3.4854 4.4721 4.4721 8.2835 8.2835 9.8618 9.8618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3109 0.3109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3264-0.4079 ( 2051 PWs) bands (ev): -18.7956 -18.7956 -18.7812 -18.7812 -17.7565 -17.7565 -17.7503 -17.7503 -17.7340 -17.7340 -2.0447 -2.0447 2.8235 2.8235 3.3392 3.3392 4.7777 4.7777 7.5719 7.5719 8.4288 8.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3264-0.2374 ( 2037 PWs) bands (ev): -18.7968 -18.7968 -18.7811 -18.7811 -17.7583 -17.7583 -17.7495 -17.7495 -17.7349 -17.7349 -2.3482 -2.3482 2.8356 2.8356 3.7118 3.7118 4.7799 4.7799 8.6004 8.6004 9.8134 9.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3264-0.0670 ( 2048 PWs) bands (ev): -18.7981 -18.7981 -18.7807 -18.7807 -17.7612 -17.7612 -17.7477 -17.7477 -17.7355 -17.7355 -2.5635 -2.5635 2.3944 2.3944 4.3991 4.3991 5.3011 5.3011 9.3784 9.3784 10.8422 10.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3264 0.1035 ( 2034 PWs) bands (ev): -18.7987 -18.7987 -18.7804 -18.7804 -17.7627 -17.7627 -17.7465 -17.7465 -17.7354 -17.7354 -2.5617 -2.5617 1.9931 1.9931 4.9049 4.9049 5.9451 5.9451 8.4754 8.4754 9.7173 9.7173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3264-0.9192 ( 2030 PWs) bands (ev): -18.7979 -18.7979 -18.7803 -18.7803 -17.7614 -17.7614 -17.7463 -17.7463 -17.7354 -17.7354 -2.3534 -2.3534 2.0311 2.0311 4.5186 4.5186 5.1587 5.1587 9.0934 9.0934 10.4940 10.4942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3264-0.7488 ( 2032 PWs) bands (ev): -18.7965 -18.7965 -18.7806 -18.7806 -17.7586 -17.7586 -17.7475 -17.7475 -17.7352 -17.7352 -2.0628 -2.0628 2.5610 2.5610 3.7688 3.7688 4.1031 4.1031 8.0755 8.0755 11.4368 11.4368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3264-0.5783 ( 2048 PWs) bands (ev): -18.7955 -18.7955 -18.7810 -18.7810 -17.7566 -17.7566 -17.7493 -17.7493 -17.7342 -17.7342 -1.9061 -1.9061 2.8948 2.8948 3.3856 3.3856 3.9884 3.9884 7.3439 7.3439 9.4790 9.4790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5627-0.0000 ( 2056 PWs) bands (ev): -18.7956 -18.7956 -18.7812 -18.7812 -17.7564 -17.7564 -17.7503 -17.7503 -17.7340 -17.7340 -2.0172 -2.0172 2.8401 2.8401 3.1836 3.1836 4.7915 4.7915 7.6773 7.6773 8.4797 8.4797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5627 0.1705 ( 2053 PWs) bands (ev): -18.7961 -18.7961 -18.7810 -18.7810 -17.7574 -17.7574 -17.7493 -17.7493 -17.7346 -17.7346 -2.0923 -2.0923 2.7065 2.7065 3.3560 3.3560 4.5972 4.5972 8.1598 8.1599 9.6232 9.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5627 0.3409 ( 2035 PWs) bands (ev): -18.7973 -18.7973 -18.7806 -18.7806 -17.7599 -17.7599 -17.7474 -17.7474 -17.7354 -17.7354 -2.2513 -2.2513 2.3851 2.3851 3.3963 3.3963 5.2623 5.2623 9.3211 9.3211 10.1747 10.1747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5627 0.5114 ( 2036 PWs) bands (ev): -18.7982 -18.7982 -18.7803 -18.7803 -17.7620 -17.7620 -17.7463 -17.7463 -17.7354 -17.7354 -2.3684 -2.3684 1.9114 1.9114 4.1754 4.1754 5.5608 5.5608 9.0419 9.0419 10.3966 10.3966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5627-0.5114 ( 2036 PWs) bands (ev): -18.7982 -18.7982 -18.7803 -18.7803 -17.7620 -17.7620 -17.7463 -17.7463 -17.7354 -17.7354 -2.3684 -2.3684 1.9114 1.9114 4.1754 4.1754 5.5608 5.5608 9.0419 9.0419 10.3965 10.3966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5627-0.3409 ( 2035 PWs) bands (ev): -18.7973 -18.7973 -18.7806 -18.7806 -17.7599 -17.7599 -17.7474 -17.7474 -17.7354 -17.7354 -2.2513 -2.2513 2.3851 2.3851 3.3963 3.3963 5.2623 5.2623 9.3211 9.3211 10.1747 10.1747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5627-0.1705 ( 2053 PWs) bands (ev): -18.7961 -18.7961 -18.7810 -18.7810 -17.7574 -17.7574 -17.7493 -17.7493 -17.7346 -17.7346 -2.0923 -2.0923 2.7065 2.7065 3.3560 3.3560 4.5972 4.5972 8.1598 8.1599 9.6232 9.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4145-0.0680 ( 2045 PWs) bands (ev): -18.7964 -18.7964 -18.7822 -18.7822 -17.7570 -17.7570 -17.7507 -17.7507 -17.7363 -17.7363 -2.4511 -2.4511 2.3781 2.3781 4.1256 4.1256 5.1602 5.1602 8.7569 8.7569 9.6411 9.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4145 0.1025 ( 2042 PWs) bands (ev): -18.7963 -18.7963 -18.7819 -18.7819 -17.7574 -17.7574 -17.7495 -17.7495 -17.7365 -17.7365 -2.3595 -2.3595 2.8609 2.8609 3.5087 3.5087 4.6113 4.6113 9.0368 9.0368 10.2055 10.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0752 0.0752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4145 0.2729 ( 2044 PWs) bands (ev): -18.7969 -18.7969 -18.7814 -18.7814 -17.7592 -17.7592 -17.7473 -17.7473 -17.7369 -17.7369 -2.2970 -2.2970 2.4826 2.4826 3.3079 3.3079 5.0795 5.0795 9.4059 9.4059 10.3823 10.3823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4145 0.4434 ( 2046 PWs) bands (ev): -18.7976 -18.7976 -18.7810 -18.7810 -17.7607 -17.7607 -17.7464 -17.7464 -17.7369 -17.7369 -2.3469 -2.3469 2.2278 2.2278 3.4455 3.4455 5.2872 5.2872 9.2580 9.2580 11.0018 11.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8938 0.8938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4145-0.5793 ( 2046 PWs) bands (ev): -18.7980 -18.7980 -18.7811 -18.7811 -17.7611 -17.7611 -17.7468 -17.7468 -17.7369 -17.7369 -2.4658 -2.4658 2.2828 2.2828 3.9135 3.9135 4.6413 4.6413 10.7218 10.7218 11.0168 11.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4145-0.4089 ( 2043 PWs) bands (ev): -18.7978 -18.7978 -18.7815 -18.7815 -17.7602 -17.7602 -17.7479 -17.7479 -17.7371 -17.7371 -2.5338 -2.5338 2.3511 2.3511 3.4562 3.4562 5.6951 5.6951 9.8407 9.8407 11.5088 11.5088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7941 0.7941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4145-0.2384 ( 2041 PWs) bands (ev): -18.7971 -18.7971 -18.7819 -18.7819 -17.7585 -17.7585 -17.7496 -17.7496 -17.7368 -17.7368 -2.5172 -2.5172 2.1173 2.1173 4.0636 4.0636 5.6823 5.6823 10.0641 10.0641 10.4264 10.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2663-0.1360 ( 2034 PWs) bands (ev): -18.7977 -18.7977 -18.7833 -18.7833 -17.7583 -17.7583 -17.7517 -17.7517 -17.7380 -17.7380 -2.8840 -2.8840 1.8655 1.8655 5.5197 5.5197 5.9645 5.9645 9.8489 9.8489 11.3144 11.3144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2663 0.0345 ( 2044 PWs) bands (ev): -18.7973 -18.7973 -18.7831 -18.7831 -17.7582 -17.7582 -17.7508 -17.7508 -17.7381 -17.7381 -2.8259 -2.8259 2.5193 2.5193 4.2845 4.2845 5.6328 5.6328 10.1543 10.1543 11.4807 11.4807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2663 0.2049 ( 2053 PWs) bands (ev): -18.7972 -18.7972 -18.7825 -18.7825 -17.7597 -17.7597 -17.7484 -17.7484 -17.7378 -17.7378 -2.6418 -2.6418 2.3568 2.3568 4.3117 4.3117 5.1587 5.1587 9.4903 9.4903 10.9149 10.9149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2663 0.3754 ( 2052 PWs) bands (ev): -18.7974 -18.7974 -18.7820 -18.7820 -17.7606 -17.7606 -17.7473 -17.7473 -17.7373 -17.7373 -2.4826 -2.4826 1.9129 1.9129 4.3650 4.3650 5.2978 5.2978 8.6386 8.6386 10.8510 10.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2663-0.6473 ( 2049 PWs) bands (ev): -18.7976 -18.7976 -18.7821 -18.7821 -17.7602 -17.7602 -17.7480 -17.7480 -17.7375 -17.7375 -2.5257 -2.5257 2.1947 2.1947 3.9393 3.9393 4.7691 4.7691 10.3302 10.3302 11.3454 11.3454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2663-0.4769 ( 2048 PWs) bands (ev): -18.7978 -18.7978 -18.7825 -18.7825 -17.7595 -17.7595 -17.7495 -17.7495 -17.7380 -17.7380 -2.6851 -2.6851 2.1697 2.1697 3.8946 3.8946 5.3600 5.3600 11.3001 11.3001 12.5900 12.5900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2663-0.3064 ( 2050 PWs) bands (ev): -18.7979 -18.7979 -18.7830 -18.7830 -17.7591 -17.7591 -17.7508 -17.7508 -17.7381 -17.7381 -2.8206 -2.8206 1.7174 1.7174 4.9506 4.9506 6.2652 6.2652 10.3161 10.3161 11.3845 11.3845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.4745 ev ! total energy = -162.83963479 Ry Harris-Foulkes estimate = -162.83963479 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -84.67240843 Ry hartree contribution = 48.75275220 Ry xc contribution = -47.80586783 Ry ewald contribution = -79.11405689 Ry smearing contrib. (-TS) = -0.00005384 Ry convergence has been achieved in 6 iterations Writing output data file Sn.save init_run : 2.89s CPU 2.97s WALL ( 1 calls) electrons : 70.23s CPU 71.51s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 2.59s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 62.61s CPU 63.67s WALL ( 7 calls) sum_band : 7.46s CPU 7.58s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.10s CPU 0.10s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 2580 calls) cegterg : 62.14s CPU 62.81s WALL ( 1204 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.19s WALL ( 1204 calls) addusdens : 0.05s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 32.07s CPU 32.96s WALL ( 5097 calls) s_psi : 0.29s CPU 0.30s WALL ( 5097 calls) g_psi : 0.02s CPU 0.02s WALL ( 3721 calls) cdiaghg : 27.47s CPU 26.77s WALL ( 4753 calls) cegterg:over : 1.73s CPU 1.84s WALL ( 3721 calls) cegterg:upda : 0.92s CPU 1.12s WALL ( 3721 calls) cegterg:last : 0.39s CPU 0.47s WALL ( 1204 calls) cdiaghg:chol : 1.04s CPU 1.03s WALL ( 4753 calls) cdiaghg:inve : 0.34s CPU 0.27s WALL ( 4753 calls) cdiaghg:para : 2.20s CPU 2.33s WALL ( 9506 calls) Called by h_psi: h_psi:vloc : 30.94s CPU 31.79s WALL ( 5097 calls) h_psi:vnl : 1.11s CPU 1.16s WALL ( 5097 calls) add_vuspsi : 0.34s CPU 0.41s WALL ( 5097 calls) General routines calbec : 0.98s CPU 0.95s WALL ( 6301 calls) fft : 0.05s CPU 0.07s WALL ( 211 calls) ffts : 0.02s CPU 0.02s WALL ( 56 calls) fftw : 36.07s CPU 36.99s WALL ( 333400 calls) interpolate : 0.03s CPU 0.04s WALL ( 56 calls) Parallel routines fft_scatter : 29.03s CPU 30.01s WALL ( 333667 calls) PWSCF : 1m21.49s CPU 1m27.25s WALL This run was terminated on: 9:53:55 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=