Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:50 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 20 7 812 337 64 Max 38 21 8 815 353 67 Sum 1339 755 253 29275 12355 2365 bravais-lattice index = 14 lattice parameter (alat) = 7.2831 a.u. unit-cell volume = 293.3243 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 7.283110 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.425839 celldm(5)= -0.365965 celldm(6)= -0.208197 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.208197 0.978087 0.000000 ) a(3) = ( -0.365965 -0.513279 0.776283 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.212861 0.612176 ) b(2) = ( 0.000000 1.022404 0.676014 ) b(3) = ( 0.000000 0.000000 1.288191 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 290 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.1431323), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 0.2862646), wk = 0.0034722 k( 4) = ( 0.0000000 0.0000000 0.4293969), wk = 0.0034722 k( 5) = ( 0.0000000 0.0000000 0.5725292), wk = 0.0034722 k( 6) = ( 0.0000000 0.1278005 0.0845018), wk = 0.0034722 k( 7) = ( 0.0000000 0.1278005 0.2276341), wk = 0.0034722 k( 8) = ( 0.0000000 0.1278005 0.3707664), wk = 0.0034722 k( 9) = ( 0.0000000 0.1278005 0.5138987), wk = 0.0034722 k( 10) = ( 0.0000000 0.1278005 0.6570309), wk = 0.0034722 k( 11) = ( 0.0000000 0.1278005 -0.4880274), wk = 0.0034722 k( 12) = ( 0.0000000 0.1278005 -0.3448951), wk = 0.0034722 k( 13) = ( 0.0000000 0.1278005 -0.2017628), wk = 0.0034722 k( 14) = ( 0.0000000 0.1278005 -0.0586305), wk = 0.0034722 k( 15) = ( 0.0000000 0.2556010 0.1690036), wk = 0.0034722 k( 16) = ( 0.0000000 0.2556010 0.3121359), wk = 0.0034722 k( 17) = ( 0.0000000 0.2556010 0.4552682), wk = 0.0034722 k( 18) = ( 0.0000000 0.2556010 0.5984004), wk = 0.0034722 k( 19) = ( 0.0000000 0.2556010 0.7415327), wk = 0.0034722 k( 20) = ( 0.0000000 0.2556010 -0.4035256), wk = 0.0034722 k( 21) = ( 0.0000000 0.2556010 -0.2603933), wk = 0.0034722 k( 22) = ( 0.0000000 0.2556010 -0.1172610), wk = 0.0034722 k( 23) = ( 0.0000000 0.2556010 0.0258713), wk = 0.0034722 k( 24) = ( 0.0000000 0.3834015 0.2535054), wk = 0.0034722 k( 25) = ( 0.0000000 0.3834015 0.3966376), wk = 0.0034722 k( 26) = ( 0.0000000 0.3834015 0.5397699), wk = 0.0034722 k( 27) = ( 0.0000000 0.3834015 0.6829022), wk = 0.0034722 k( 28) = ( 0.0000000 0.3834015 0.8260345), wk = 0.0034722 k( 29) = ( 0.0000000 0.3834015 -0.3190238), wk = 0.0034722 k( 30) = ( 0.0000000 0.3834015 -0.1758915), wk = 0.0034722 k( 31) = ( 0.0000000 0.3834015 -0.0327592), wk = 0.0034722 k( 32) = ( 0.0000000 0.3834015 0.1103731), wk = 0.0034722 k( 33) = ( 0.0000000 -0.5112020 -0.3380071), wk = 0.0017361 k( 34) = ( 0.0000000 -0.5112020 -0.1948749), wk = 0.0034722 k( 35) = ( 0.0000000 -0.5112020 -0.0517426), wk = 0.0034722 k( 36) = ( 0.0000000 -0.5112020 0.0913897), wk = 0.0034722 k( 37) = ( 0.0000000 -0.5112020 0.2345220), wk = 0.0034722 k( 38) = ( 0.1250000 0.0266076 0.0765220), wk = 0.0034722 k( 39) = ( 0.1250000 0.0266076 0.2196543), wk = 0.0034722 k( 40) = ( 0.1250000 0.0266076 0.3627866), wk = 0.0034722 k( 41) = ( 0.1250000 0.0266076 0.5059189), wk = 0.0034722 k( 42) = ( 0.1250000 0.0266076 0.6490512), wk = 0.0034722 k( 43) = ( 0.1250000 0.0266076 -0.4960071), wk = 0.0034722 k( 44) = ( 0.1250000 0.0266076 -0.3528748), wk = 0.0034722 k( 45) = ( 0.1250000 0.0266076 -0.2097425), wk = 0.0034722 k( 46) = ( 0.1250000 0.0266076 -0.0666103), wk = 0.0034722 k( 47) = ( 0.1250000 0.1544081 0.1610238), wk = 0.0034722 k( 48) = ( 0.1250000 0.1544081 0.3041561), wk = 0.0034722 k( 49) = ( 0.1250000 0.1544081 0.4472884), wk = 0.0034722 k( 50) = ( 0.1250000 0.1544081 0.5904207), wk = 0.0034722 k( 51) = ( 0.1250000 0.1544081 0.7335530), wk = 0.0034722 k( 52) = ( 0.1250000 0.1544081 -0.4115053), wk = 0.0034722 k( 53) = ( 0.1250000 0.1544081 -0.2683730), wk = 0.0034722 k( 54) = ( 0.1250000 0.1544081 -0.1252408), wk = 0.0034722 k( 55) = ( 0.1250000 0.1544081 0.0178915), wk = 0.0034722 k( 56) = ( 0.1250000 0.2822086 0.2455256), wk = 0.0034722 k( 57) = ( 0.1250000 0.2822086 0.3886579), wk = 0.0034722 k( 58) = ( 0.1250000 0.2822086 0.5317902), wk = 0.0034722 k( 59) = ( 0.1250000 0.2822086 0.6749225), wk = 0.0034722 k( 60) = ( 0.1250000 0.2822086 0.8180548), wk = 0.0034722 k( 61) = ( 0.1250000 0.2822086 -0.3270035), wk = 0.0034722 k( 62) = ( 0.1250000 0.2822086 -0.1838713), wk = 0.0034722 k( 63) = ( 0.1250000 0.2822086 -0.0407390), wk = 0.0034722 k( 64) = ( 0.1250000 0.2822086 0.1023933), wk = 0.0034722 k( 65) = ( 0.1250000 0.4100091 0.3300274), wk = 0.0034722 k( 66) = ( 0.1250000 0.4100091 0.4731597), wk = 0.0034722 k( 67) = ( 0.1250000 0.4100091 0.6162920), wk = 0.0034722 k( 68) = ( 0.1250000 0.4100091 0.7594243), wk = 0.0034722 k( 69) = ( 0.1250000 0.4100091 0.9025566), wk = 0.0034722 k( 70) = ( 0.1250000 0.4100091 -0.2425018), wk = 0.0034722 k( 71) = ( 0.1250000 0.4100091 -0.0993695), wk = 0.0034722 k( 72) = ( 0.1250000 0.4100091 0.0437628), wk = 0.0034722 k( 73) = ( 0.1250000 0.4100091 0.1868951), wk = 0.0034722 k( 74) = ( 0.1250000 -0.4845943 -0.2614851), wk = 0.0034722 k( 75) = ( 0.1250000 -0.4845943 -0.1183528), wk = 0.0034722 k( 76) = ( 0.1250000 -0.4845943 0.0247795), wk = 0.0034722 k( 77) = ( 0.1250000 -0.4845943 0.1679118), wk = 0.0034722 k( 78) = ( 0.1250000 -0.4845943 0.3110441), wk = 0.0034722 k( 79) = ( 0.1250000 -0.4845943 -0.8340143), wk = 0.0034722 k( 80) = ( 0.1250000 -0.4845943 -0.6908820), wk = 0.0034722 k( 81) = ( 0.1250000 -0.4845943 -0.5477497), wk = 0.0034722 k( 82) = ( 0.1250000 -0.4845943 -0.4046174), wk = 0.0034722 k( 83) = ( 0.1250000 -0.3567939 -0.1769833), wk = 0.0034722 k( 84) = ( 0.1250000 -0.3567939 -0.0338510), wk = 0.0034722 k( 85) = ( 0.1250000 -0.3567939 0.1092813), wk = 0.0034722 k( 86) = ( 0.1250000 -0.3567939 0.2524135), wk = 0.0034722 k( 87) = ( 0.1250000 -0.3567939 0.3955458), wk = 0.0034722 k( 88) = ( 0.1250000 -0.3567939 -0.7495125), wk = 0.0034722 k( 89) = ( 0.1250000 -0.3567939 -0.6063802), wk = 0.0034722 k( 90) = ( 0.1250000 -0.3567939 -0.4632479), wk = 0.0034722 k( 91) = ( 0.1250000 -0.3567939 -0.3201156), wk = 0.0034722 k( 92) = ( 0.1250000 -0.2289934 -0.0924815), wk = 0.0034722 k( 93) = ( 0.1250000 -0.2289934 0.0506508), wk = 0.0034722 k( 94) = ( 0.1250000 -0.2289934 0.1937830), wk = 0.0034722 k( 95) = ( 0.1250000 -0.2289934 0.3369153), wk = 0.0034722 k( 96) = ( 0.1250000 -0.2289934 0.4800476), wk = 0.0034722 k( 97) = ( 0.1250000 -0.2289934 -0.6650107), wk = 0.0034722 k( 98) = ( 0.1250000 -0.2289934 -0.5218784), wk = 0.0034722 k( 99) = ( 0.1250000 -0.2289934 -0.3787461), wk = 0.0034722 k( 100) = ( 0.1250000 -0.2289934 -0.2356138), wk = 0.0034722 k( 101) = ( 0.1250000 -0.1011929 -0.0079797), wk = 0.0034722 k( 102) = ( 0.1250000 -0.1011929 0.1351525), wk = 0.0034722 k( 103) = ( 0.1250000 -0.1011929 0.2782848), wk = 0.0034722 k( 104) = ( 0.1250000 -0.1011929 0.4214171), wk = 0.0034722 k( 105) = ( 0.1250000 -0.1011929 0.5645494), wk = 0.0034722 k( 106) = ( 0.1250000 -0.1011929 -0.5805089), wk = 0.0034722 k( 107) = ( 0.1250000 -0.1011929 -0.4373766), wk = 0.0034722 k( 108) = ( 0.1250000 -0.1011929 -0.2942443), wk = 0.0034722 k( 109) = ( 0.1250000 -0.1011929 -0.1511120), wk = 0.0034722 k( 110) = ( 0.2500000 0.0532153 0.1530441), wk = 0.0034722 k( 111) = ( 0.2500000 0.0532153 0.2961764), wk = 0.0034722 k( 112) = ( 0.2500000 0.0532153 0.4393087), wk = 0.0034722 k( 113) = ( 0.2500000 0.0532153 0.5824409), wk = 0.0034722 k( 114) = ( 0.2500000 0.0532153 0.7255732), wk = 0.0034722 k( 115) = ( 0.2500000 0.0532153 -0.4194851), wk = 0.0034722 k( 116) = ( 0.2500000 0.0532153 -0.2763528), wk = 0.0034722 k( 117) = ( 0.2500000 0.0532153 -0.1332205), wk = 0.0034722 k( 118) = ( 0.2500000 0.0532153 0.0099118), wk = 0.0034722 k( 119) = ( 0.2500000 0.1810157 0.2375459), wk = 0.0034722 k( 120) = ( 0.2500000 0.1810157 0.3806782), wk = 0.0034722 k( 121) = ( 0.2500000 0.1810157 0.5238104), wk = 0.0034722 k( 122) = ( 0.2500000 0.1810157 0.6669427), wk = 0.0034722 k( 123) = ( 0.2500000 0.1810157 0.8100750), wk = 0.0034722 k( 124) = ( 0.2500000 0.1810157 -0.3349833), wk = 0.0034722 k( 125) = ( 0.2500000 0.1810157 -0.1918510), wk = 0.0034722 k( 126) = ( 0.2500000 0.1810157 -0.0487187), wk = 0.0034722 k( 127) = ( 0.2500000 0.1810157 0.0944136), wk = 0.0034722 k( 128) = ( 0.2500000 0.3088162 0.3220477), wk = 0.0034722 k( 129) = ( 0.2500000 0.3088162 0.4651799), wk = 0.0034722 k( 130) = ( 0.2500000 0.3088162 0.6083122), wk = 0.0034722 k( 131) = ( 0.2500000 0.3088162 0.7514445), wk = 0.0034722 k( 132) = ( 0.2500000 0.3088162 0.8945768), wk = 0.0034722 k( 133) = ( 0.2500000 0.3088162 -0.2504815), wk = 0.0034722 k( 134) = ( 0.2500000 0.3088162 -0.1073492), wk = 0.0034722 k( 135) = ( 0.2500000 0.3088162 0.0357831), wk = 0.0034722 k( 136) = ( 0.2500000 0.3088162 0.1789154), wk = 0.0034722 k( 137) = ( 0.2500000 0.4366167 0.4065494), wk = 0.0034722 k( 138) = ( 0.2500000 0.4366167 0.5496817), wk = 0.0034722 k( 139) = ( 0.2500000 0.4366167 0.6928140), wk = 0.0034722 k( 140) = ( 0.2500000 0.4366167 0.8359463), wk = 0.0034722 k( 141) = ( 0.2500000 0.4366167 0.9790786), wk = 0.0034722 k( 142) = ( 0.2500000 0.4366167 -0.1659797), wk = 0.0034722 k( 143) = ( 0.2500000 0.4366167 -0.0228474), wk = 0.0034722 k( 144) = ( 0.2500000 0.4366167 0.1202849), wk = 0.0034722 k( 145) = ( 0.2500000 0.4366167 0.2634171), wk = 0.0034722 k( 146) = ( 0.2500000 -0.4579867 -0.1849631), wk = 0.0034722 k( 147) = ( 0.2500000 -0.4579867 -0.0418308), wk = 0.0034722 k( 148) = ( 0.2500000 -0.4579867 0.1013015), wk = 0.0034722 k( 149) = ( 0.2500000 -0.4579867 0.2444338), wk = 0.0034722 k( 150) = ( 0.2500000 -0.4579867 0.3875661), wk = 0.0034722 k( 151) = ( 0.2500000 -0.4579867 -0.7574922), wk = 0.0034722 k( 152) = ( 0.2500000 -0.4579867 -0.6143599), wk = 0.0034722 k( 153) = ( 0.2500000 -0.4579867 -0.4712276), wk = 0.0034722 k( 154) = ( 0.2500000 -0.4579867 -0.3280954), wk = 0.0034722 k( 155) = ( 0.2500000 -0.3301862 -0.1004613), wk = 0.0034722 k( 156) = ( 0.2500000 -0.3301862 0.0426710), wk = 0.0034722 k( 157) = ( 0.2500000 -0.3301862 0.1858033), wk = 0.0034722 k( 158) = ( 0.2500000 -0.3301862 0.3289356), wk = 0.0034722 k( 159) = ( 0.2500000 -0.3301862 0.4720679), wk = 0.0034722 k( 160) = ( 0.2500000 -0.3301862 -0.6729904), wk = 0.0034722 k( 161) = ( 0.2500000 -0.3301862 -0.5298582), wk = 0.0034722 k( 162) = ( 0.2500000 -0.3301862 -0.3867259), wk = 0.0034722 k( 163) = ( 0.2500000 -0.3301862 -0.2435936), wk = 0.0034722 k( 164) = ( 0.2500000 -0.2023857 -0.0159595), wk = 0.0034722 k( 165) = ( 0.2500000 -0.2023857 0.1271728), wk = 0.0034722 k( 166) = ( 0.2500000 -0.2023857 0.2703051), wk = 0.0034722 k( 167) = ( 0.2500000 -0.2023857 0.4134374), wk = 0.0034722 k( 168) = ( 0.2500000 -0.2023857 0.5565697), wk = 0.0034722 k( 169) = ( 0.2500000 -0.2023857 -0.5884887), wk = 0.0034722 k( 170) = ( 0.2500000 -0.2023857 -0.4453564), wk = 0.0034722 k( 171) = ( 0.2500000 -0.2023857 -0.3022241), wk = 0.0034722 k( 172) = ( 0.2500000 -0.2023857 -0.1590918), wk = 0.0034722 k( 173) = ( 0.2500000 -0.0745852 0.0685423), wk = 0.0034722 k( 174) = ( 0.2500000 -0.0745852 0.2116746), wk = 0.0034722 k( 175) = ( 0.2500000 -0.0745852 0.3548069), wk = 0.0034722 k( 176) = ( 0.2500000 -0.0745852 0.4979392), wk = 0.0034722 k( 177) = ( 0.2500000 -0.0745852 0.6410715), wk = 0.0034722 k( 178) = ( 0.2500000 -0.0745852 -0.5039869), wk = 0.0034722 k( 179) = ( 0.2500000 -0.0745852 -0.3608546), wk = 0.0034722 k( 180) = ( 0.2500000 -0.0745852 -0.2177223), wk = 0.0034722 k( 181) = ( 0.2500000 -0.0745852 -0.0745900), wk = 0.0034722 k( 182) = ( 0.3750000 0.0798229 0.2295661), wk = 0.0034722 k( 183) = ( 0.3750000 0.0798229 0.3726984), wk = 0.0034722 k( 184) = ( 0.3750000 0.0798229 0.5158307), wk = 0.0034722 k( 185) = ( 0.3750000 0.0798229 0.6589630), wk = 0.0034722 k( 186) = ( 0.3750000 0.0798229 0.8020953), wk = 0.0034722 k( 187) = ( 0.3750000 0.0798229 -0.3429630), wk = 0.0034722 k( 188) = ( 0.3750000 0.0798229 -0.1998308), wk = 0.0034722 k( 189) = ( 0.3750000 0.0798229 -0.0566985), wk = 0.0034722 k( 190) = ( 0.3750000 0.0798229 0.0864338), wk = 0.0034722 k( 191) = ( 0.3750000 0.2076234 0.3140679), wk = 0.0034722 k( 192) = ( 0.3750000 0.2076234 0.4572002), wk = 0.0034722 k( 193) = ( 0.3750000 0.2076234 0.6003325), wk = 0.0034722 k( 194) = ( 0.3750000 0.2076234 0.7434648), wk = 0.0034722 k( 195) = ( 0.3750000 0.2076234 0.8865971), wk = 0.0034722 k( 196) = ( 0.3750000 0.2076234 -0.2584613), wk = 0.0034722 k( 197) = ( 0.3750000 0.2076234 -0.1153290), wk = 0.0034722 k( 198) = ( 0.3750000 0.2076234 0.0278033), wk = 0.0034722 k( 199) = ( 0.3750000 0.2076234 0.1709356), wk = 0.0034722 k( 200) = ( 0.3750000 0.3354239 0.3985697), wk = 0.0034722 k( 201) = ( 0.3750000 0.3354239 0.5417020), wk = 0.0034722 k( 202) = ( 0.3750000 0.3354239 0.6848343), wk = 0.0034722 k( 203) = ( 0.3750000 0.3354239 0.8279666), wk = 0.0034722 k( 204) = ( 0.3750000 0.3354239 0.9710989), wk = 0.0034722 k( 205) = ( 0.3750000 0.3354239 -0.1739595), wk = 0.0034722 k( 206) = ( 0.3750000 0.3354239 -0.0308272), wk = 0.0034722 k( 207) = ( 0.3750000 0.3354239 0.1123051), wk = 0.0034722 k( 208) = ( 0.3750000 0.3354239 0.2554374), wk = 0.0034722 k( 209) = ( 0.3750000 0.4632244 0.4830715), wk = 0.0034722 k( 210) = ( 0.3750000 0.4632244 0.6262038), wk = 0.0034722 k( 211) = ( 0.3750000 0.4632244 0.7693361), wk = 0.0034722 k( 212) = ( 0.3750000 0.4632244 0.9124683), wk = 0.0034722 k( 213) = ( 0.3750000 0.4632244 1.0556006), wk = 0.0034722 k( 214) = ( 0.3750000 0.4632244 -0.0894577), wk = 0.0034722 k( 215) = ( 0.3750000 0.4632244 0.0536746), wk = 0.0034722 k( 216) = ( 0.3750000 0.4632244 0.1968069), wk = 0.0034722 k( 217) = ( 0.3750000 0.4632244 0.3399392), wk = 0.0034722 k( 218) = ( 0.3750000 -0.4313791 -0.1084410), wk = 0.0034722 k( 219) = ( 0.3750000 -0.4313791 0.0346913), wk = 0.0034722 k( 220) = ( 0.3750000 -0.4313791 0.1778236), wk = 0.0034722 k( 221) = ( 0.3750000 -0.4313791 0.3209558), wk = 0.0034722 k( 222) = ( 0.3750000 -0.4313791 0.4640881), wk = 0.0034722 k( 223) = ( 0.3750000 -0.4313791 -0.6809702), wk = 0.0034722 k( 224) = ( 0.3750000 -0.4313791 -0.5378379), wk = 0.0034722 k( 225) = ( 0.3750000 -0.4313791 -0.3947056), wk = 0.0034722 k( 226) = ( 0.3750000 -0.4313791 -0.2515733), wk = 0.0034722 k( 227) = ( 0.3750000 -0.3035786 -0.0239392), wk = 0.0034722 k( 228) = ( 0.3750000 -0.3035786 0.1191930), wk = 0.0034722 k( 229) = ( 0.3750000 -0.3035786 0.2623253), wk = 0.0034722 k( 230) = ( 0.3750000 -0.3035786 0.4054576), wk = 0.0034722 k( 231) = ( 0.3750000 -0.3035786 0.5485899), wk = 0.0034722 k( 232) = ( 0.3750000 -0.3035786 -0.5964684), wk = 0.0034722 k( 233) = ( 0.3750000 -0.3035786 -0.4533361), wk = 0.0034722 k( 234) = ( 0.3750000 -0.3035786 -0.3102038), wk = 0.0034722 k( 235) = ( 0.3750000 -0.3035786 -0.1670715), wk = 0.0034722 k( 236) = ( 0.3750000 -0.1757781 0.0605625), wk = 0.0034722 k( 237) = ( 0.3750000 -0.1757781 0.2036948), wk = 0.0034722 k( 238) = ( 0.3750000 -0.1757781 0.3468271), wk = 0.0034722 k( 239) = ( 0.3750000 -0.1757781 0.4899594), wk = 0.0034722 k( 240) = ( 0.3750000 -0.1757781 0.6330917), wk = 0.0034722 k( 241) = ( 0.3750000 -0.1757781 -0.5119666), wk = 0.0034722 k( 242) = ( 0.3750000 -0.1757781 -0.3688343), wk = 0.0034722 k( 243) = ( 0.3750000 -0.1757781 -0.2257020), wk = 0.0034722 k( 244) = ( 0.3750000 -0.1757781 -0.0825697), wk = 0.0034722 k( 245) = ( 0.3750000 -0.0479776 0.1450643), wk = 0.0034722 k( 246) = ( 0.3750000 -0.0479776 0.2881966), wk = 0.0034722 k( 247) = ( 0.3750000 -0.0479776 0.4313289), wk = 0.0034722 k( 248) = ( 0.3750000 -0.0479776 0.5744612), wk = 0.0034722 k( 249) = ( 0.3750000 -0.0479776 0.7175935), wk = 0.0034722 k( 250) = ( 0.3750000 -0.0479776 -0.4274648), wk = 0.0034722 k( 251) = ( 0.3750000 -0.0479776 -0.2843325), wk = 0.0034722 k( 252) = ( 0.3750000 -0.0479776 -0.1412002), wk = 0.0034722 k( 253) = ( 0.3750000 -0.0479776 0.0019320), wk = 0.0034722 k( 254) = ( -0.5000000 -0.1064305 -0.3060882), wk = 0.0017361 k( 255) = ( -0.5000000 -0.1064305 -0.1629559), wk = 0.0034722 k( 256) = ( -0.5000000 -0.1064305 -0.0198236), wk = 0.0034722 k( 257) = ( -0.5000000 -0.1064305 0.1233087), wk = 0.0034722 k( 258) = ( -0.5000000 -0.1064305 0.2664410), wk = 0.0034722 k( 259) = ( -0.5000000 0.0213700 -0.2215864), wk = 0.0034722 k( 260) = ( -0.5000000 0.0213700 -0.0784541), wk = 0.0034722 k( 261) = ( -0.5000000 0.0213700 0.0646782), wk = 0.0034722 k( 262) = ( -0.5000000 0.0213700 0.2078105), wk = 0.0034722 k( 263) = ( -0.5000000 0.0213700 0.3509428), wk = 0.0034722 k( 264) = ( -0.5000000 0.0213700 -0.7941155), wk = 0.0034722 k( 265) = ( -0.5000000 0.0213700 -0.6509832), wk = 0.0034722 k( 266) = ( -0.5000000 0.0213700 -0.5078510), wk = 0.0034722 k( 267) = ( -0.5000000 0.0213700 -0.3647187), wk = 0.0034722 k( 268) = ( -0.5000000 0.1491705 -0.1370846), wk = 0.0034722 k( 269) = ( -0.5000000 0.1491705 0.0060477), wk = 0.0034722 k( 270) = ( -0.5000000 0.1491705 0.1491800), wk = 0.0034722 k( 271) = ( -0.5000000 0.1491705 0.2923123), wk = 0.0034722 k( 272) = ( -0.5000000 0.1491705 0.4354446), wk = 0.0034722 k( 273) = ( -0.5000000 0.1491705 -0.7096137), wk = 0.0034722 k( 274) = ( -0.5000000 0.1491705 -0.5664815), wk = 0.0034722 k( 275) = ( -0.5000000 0.1491705 -0.4233492), wk = 0.0034722 k( 276) = ( -0.5000000 0.1491705 -0.2802169), wk = 0.0034722 k( 277) = ( -0.5000000 0.2769710 -0.0525828), wk = 0.0034722 k( 278) = ( -0.5000000 0.2769710 0.0905495), wk = 0.0034722 k( 279) = ( -0.5000000 0.2769710 0.2336818), wk = 0.0034722 k( 280) = ( -0.5000000 0.2769710 0.3768141), wk = 0.0034722 k( 281) = ( -0.5000000 0.2769710 0.5199464), wk = 0.0034722 k( 282) = ( -0.5000000 0.2769710 -0.6251120), wk = 0.0034722 k( 283) = ( -0.5000000 0.2769710 -0.4819797), wk = 0.0034722 k( 284) = ( -0.5000000 0.2769710 -0.3388474), wk = 0.0034722 k( 285) = ( -0.5000000 0.2769710 -0.1957151), wk = 0.0034722 k( 286) = ( -0.5000000 -0.6176325 -0.6440953), wk = 0.0017361 k( 287) = ( -0.5000000 -0.6176325 -0.5009630), wk = 0.0034722 k( 288) = ( -0.5000000 -0.6176325 -0.3578307), wk = 0.0034722 k( 289) = ( -0.5000000 -0.6176325 -0.2146984), wk = 0.0034722 k( 290) = ( -0.5000000 -0.6176325 -0.0715661), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0034722 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0034722 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0034722 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0034722 k( 7) = ( 0.0000000 0.1250000 0.1111111), wk = 0.0034722 k( 8) = ( 0.0000000 0.1250000 0.2222222), wk = 0.0034722 k( 9) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0034722 k( 10) = ( 0.0000000 0.1250000 0.4444444), wk = 0.0034722 k( 11) = ( 0.0000000 0.1250000 -0.4444444), wk = 0.0034722 k( 12) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0034722 k( 13) = ( 0.0000000 0.1250000 -0.2222222), wk = 0.0034722 k( 14) = ( 0.0000000 0.1250000 -0.1111111), wk = 0.0034722 k( 15) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0034722 k( 16) = ( 0.0000000 0.2500000 0.1111111), wk = 0.0034722 k( 17) = ( 0.0000000 0.2500000 0.2222222), wk = 0.0034722 k( 18) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0034722 k( 19) = ( 0.0000000 0.2500000 0.4444444), wk = 0.0034722 k( 20) = ( 0.0000000 0.2500000 -0.4444444), wk = 0.0034722 k( 21) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0034722 k( 22) = ( 0.0000000 0.2500000 -0.2222222), wk = 0.0034722 k( 23) = ( 0.0000000 0.2500000 -0.1111111), wk = 0.0034722 k( 24) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0034722 k( 25) = ( 0.0000000 0.3750000 0.1111111), wk = 0.0034722 k( 26) = ( 0.0000000 0.3750000 0.2222222), wk = 0.0034722 k( 27) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0034722 k( 28) = ( 0.0000000 0.3750000 0.4444444), wk = 0.0034722 k( 29) = ( 0.0000000 0.3750000 -0.4444444), wk = 0.0034722 k( 30) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0034722 k( 31) = ( 0.0000000 0.3750000 -0.2222222), wk = 0.0034722 k( 32) = ( 0.0000000 0.3750000 -0.1111111), wk = 0.0034722 k( 33) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0017361 k( 34) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0034722 k( 35) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0034722 k( 36) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0034722 k( 37) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0034722 k( 38) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0034722 k( 39) = ( 0.1250000 0.0000000 0.1111111), wk = 0.0034722 k( 40) = ( 0.1250000 0.0000000 0.2222222), wk = 0.0034722 k( 41) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0034722 k( 42) = ( 0.1250000 0.0000000 0.4444444), wk = 0.0034722 k( 43) = ( 0.1250000 0.0000000 -0.4444444), wk = 0.0034722 k( 44) = ( 0.1250000 0.0000000 -0.3333333), wk = 0.0034722 k( 45) = ( 0.1250000 0.0000000 -0.2222222), wk = 0.0034722 k( 46) = ( 0.1250000 0.0000000 -0.1111111), wk = 0.0034722 k( 47) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0034722 k( 48) = ( 0.1250000 0.1250000 0.1111111), wk = 0.0034722 k( 49) = ( 0.1250000 0.1250000 0.2222222), wk = 0.0034722 k( 50) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0034722 k( 51) = ( 0.1250000 0.1250000 0.4444444), wk = 0.0034722 k( 52) = ( 0.1250000 0.1250000 -0.4444444), wk = 0.0034722 k( 53) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0034722 k( 54) = ( 0.1250000 0.1250000 -0.2222222), wk = 0.0034722 k( 55) = ( 0.1250000 0.1250000 -0.1111111), wk = 0.0034722 k( 56) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0034722 k( 57) = ( 0.1250000 0.2500000 0.1111111), wk = 0.0034722 k( 58) = ( 0.1250000 0.2500000 0.2222222), wk = 0.0034722 k( 59) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0034722 k( 60) = ( 0.1250000 0.2500000 0.4444444), wk = 0.0034722 k( 61) = ( 0.1250000 0.2500000 -0.4444444), wk = 0.0034722 k( 62) = ( 0.1250000 0.2500000 -0.3333333), wk = 0.0034722 k( 63) = ( 0.1250000 0.2500000 -0.2222222), wk = 0.0034722 k( 64) = ( 0.1250000 0.2500000 -0.1111111), wk = 0.0034722 k( 65) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0034722 k( 66) = ( 0.1250000 0.3750000 0.1111111), wk = 0.0034722 k( 67) = ( 0.1250000 0.3750000 0.2222222), wk = 0.0034722 k( 68) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0034722 k( 69) = ( 0.1250000 0.3750000 0.4444444), wk = 0.0034722 k( 70) = ( 0.1250000 0.3750000 -0.4444444), wk = 0.0034722 k( 71) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.0034722 k( 72) = ( 0.1250000 0.3750000 -0.2222222), wk = 0.0034722 k( 73) = ( 0.1250000 0.3750000 -0.1111111), wk = 0.0034722 k( 74) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0034722 k( 75) = ( 0.1250000 -0.5000000 0.1111111), wk = 0.0034722 k( 76) = ( 0.1250000 -0.5000000 0.2222222), wk = 0.0034722 k( 77) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0034722 k( 78) = ( 0.1250000 -0.5000000 0.4444444), wk = 0.0034722 k( 79) = ( 0.1250000 -0.5000000 -0.4444444), wk = 0.0034722 k( 80) = ( 0.1250000 -0.5000000 -0.3333333), wk = 0.0034722 k( 81) = ( 0.1250000 -0.5000000 -0.2222222), wk = 0.0034722 k( 82) = ( 0.1250000 -0.5000000 -0.1111111), wk = 0.0034722 k( 83) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0034722 k( 84) = ( 0.1250000 -0.3750000 0.1111111), wk = 0.0034722 k( 85) = ( 0.1250000 -0.3750000 0.2222222), wk = 0.0034722 k( 86) = ( 0.1250000 -0.3750000 0.3333333), wk = 0.0034722 k( 87) = ( 0.1250000 -0.3750000 0.4444444), wk = 0.0034722 k( 88) = ( 0.1250000 -0.3750000 -0.4444444), wk = 0.0034722 k( 89) = ( 0.1250000 -0.3750000 -0.3333333), wk = 0.0034722 k( 90) = ( 0.1250000 -0.3750000 -0.2222222), wk = 0.0034722 k( 91) = ( 0.1250000 -0.3750000 -0.1111111), wk = 0.0034722 k( 92) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0034722 k( 93) = ( 0.1250000 -0.2500000 0.1111111), wk = 0.0034722 k( 94) = ( 0.1250000 -0.2500000 0.2222222), wk = 0.0034722 k( 95) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0034722 k( 96) = ( 0.1250000 -0.2500000 0.4444444), wk = 0.0034722 k( 97) = ( 0.1250000 -0.2500000 -0.4444444), wk = 0.0034722 k( 98) = ( 0.1250000 -0.2500000 -0.3333333), wk = 0.0034722 k( 99) = ( 0.1250000 -0.2500000 -0.2222222), wk = 0.0034722 k( 100) = ( 0.1250000 -0.2500000 -0.1111111), wk = 0.0034722 k( 101) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0034722 k( 102) = ( 0.1250000 -0.1250000 0.1111111), wk = 0.0034722 k( 103) = ( 0.1250000 -0.1250000 0.2222222), wk = 0.0034722 k( 104) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0034722 k( 105) = ( 0.1250000 -0.1250000 0.4444444), wk = 0.0034722 k( 106) = ( 0.1250000 -0.1250000 -0.4444444), wk = 0.0034722 k( 107) = ( 0.1250000 -0.1250000 -0.3333333), wk = 0.0034722 k( 108) = ( 0.1250000 -0.1250000 -0.2222222), wk = 0.0034722 k( 109) = ( 0.1250000 -0.1250000 -0.1111111), wk = 0.0034722 k( 110) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0034722 k( 111) = ( 0.2500000 0.0000000 0.1111111), wk = 0.0034722 k( 112) = ( 0.2500000 0.0000000 0.2222222), wk = 0.0034722 k( 113) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0034722 k( 114) = ( 0.2500000 0.0000000 0.4444444), wk = 0.0034722 k( 115) = ( 0.2500000 0.0000000 -0.4444444), wk = 0.0034722 k( 116) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0034722 k( 117) = ( 0.2500000 0.0000000 -0.2222222), wk = 0.0034722 k( 118) = ( 0.2500000 0.0000000 -0.1111111), wk = 0.0034722 k( 119) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0034722 k( 120) = ( 0.2500000 0.1250000 0.1111111), wk = 0.0034722 k( 121) = ( 0.2500000 0.1250000 0.2222222), wk = 0.0034722 k( 122) = ( 0.2500000 0.1250000 0.3333333), wk = 0.0034722 k( 123) = ( 0.2500000 0.1250000 0.4444444), wk = 0.0034722 k( 124) = ( 0.2500000 0.1250000 -0.4444444), wk = 0.0034722 k( 125) = ( 0.2500000 0.1250000 -0.3333333), wk = 0.0034722 k( 126) = ( 0.2500000 0.1250000 -0.2222222), wk = 0.0034722 k( 127) = ( 0.2500000 0.1250000 -0.1111111), wk = 0.0034722 k( 128) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0034722 k( 129) = ( 0.2500000 0.2500000 0.1111111), wk = 0.0034722 k( 130) = ( 0.2500000 0.2500000 0.2222222), wk = 0.0034722 k( 131) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0034722 k( 132) = ( 0.2500000 0.2500000 0.4444444), wk = 0.0034722 k( 133) = ( 0.2500000 0.2500000 -0.4444444), wk = 0.0034722 k( 134) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0034722 k( 135) = ( 0.2500000 0.2500000 -0.2222222), wk = 0.0034722 k( 136) = ( 0.2500000 0.2500000 -0.1111111), wk = 0.0034722 k( 137) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0034722 k( 138) = ( 0.2500000 0.3750000 0.1111111), wk = 0.0034722 k( 139) = ( 0.2500000 0.3750000 0.2222222), wk = 0.0034722 k( 140) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0034722 k( 141) = ( 0.2500000 0.3750000 0.4444444), wk = 0.0034722 k( 142) = ( 0.2500000 0.3750000 -0.4444444), wk = 0.0034722 k( 143) = ( 0.2500000 0.3750000 -0.3333333), wk = 0.0034722 k( 144) = ( 0.2500000 0.3750000 -0.2222222), wk = 0.0034722 k( 145) = ( 0.2500000 0.3750000 -0.1111111), wk = 0.0034722 k( 146) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0034722 k( 147) = ( 0.2500000 -0.5000000 0.1111111), wk = 0.0034722 k( 148) = ( 0.2500000 -0.5000000 0.2222222), wk = 0.0034722 k( 149) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0034722 k( 150) = ( 0.2500000 -0.5000000 0.4444444), wk = 0.0034722 k( 151) = ( 0.2500000 -0.5000000 -0.4444444), wk = 0.0034722 k( 152) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0034722 k( 153) = ( 0.2500000 -0.5000000 -0.2222222), wk = 0.0034722 k( 154) = ( 0.2500000 -0.5000000 -0.1111111), wk = 0.0034722 k( 155) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0034722 k( 156) = ( 0.2500000 -0.3750000 0.1111111), wk = 0.0034722 k( 157) = ( 0.2500000 -0.3750000 0.2222222), wk = 0.0034722 k( 158) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0034722 k( 159) = ( 0.2500000 -0.3750000 0.4444444), wk = 0.0034722 k( 160) = ( 0.2500000 -0.3750000 -0.4444444), wk = 0.0034722 k( 161) = ( 0.2500000 -0.3750000 -0.3333333), wk = 0.0034722 k( 162) = ( 0.2500000 -0.3750000 -0.2222222), wk = 0.0034722 k( 163) = ( 0.2500000 -0.3750000 -0.1111111), wk = 0.0034722 k( 164) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0034722 k( 165) = ( 0.2500000 -0.2500000 0.1111111), wk = 0.0034722 k( 166) = ( 0.2500000 -0.2500000 0.2222222), wk = 0.0034722 k( 167) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0034722 k( 168) = ( 0.2500000 -0.2500000 0.4444444), wk = 0.0034722 k( 169) = ( 0.2500000 -0.2500000 -0.4444444), wk = 0.0034722 k( 170) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0034722 k( 171) = ( 0.2500000 -0.2500000 -0.2222222), wk = 0.0034722 k( 172) = ( 0.2500000 -0.2500000 -0.1111111), wk = 0.0034722 k( 173) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0034722 k( 174) = ( 0.2500000 -0.1250000 0.1111111), wk = 0.0034722 k( 175) = ( 0.2500000 -0.1250000 0.2222222), wk = 0.0034722 k( 176) = ( 0.2500000 -0.1250000 0.3333333), wk = 0.0034722 k( 177) = ( 0.2500000 -0.1250000 0.4444444), wk = 0.0034722 k( 178) = ( 0.2500000 -0.1250000 -0.4444444), wk = 0.0034722 k( 179) = ( 0.2500000 -0.1250000 -0.3333333), wk = 0.0034722 k( 180) = ( 0.2500000 -0.1250000 -0.2222222), wk = 0.0034722 k( 181) = ( 0.2500000 -0.1250000 -0.1111111), wk = 0.0034722 k( 182) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0034722 k( 183) = ( 0.3750000 0.0000000 0.1111111), wk = 0.0034722 k( 184) = ( 0.3750000 0.0000000 0.2222222), wk = 0.0034722 k( 185) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0034722 k( 186) = ( 0.3750000 0.0000000 0.4444444), wk = 0.0034722 k( 187) = ( 0.3750000 0.0000000 -0.4444444), wk = 0.0034722 k( 188) = ( 0.3750000 0.0000000 -0.3333333), wk = 0.0034722 k( 189) = ( 0.3750000 0.0000000 -0.2222222), wk = 0.0034722 k( 190) = ( 0.3750000 0.0000000 -0.1111111), wk = 0.0034722 k( 191) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0034722 k( 192) = ( 0.3750000 0.1250000 0.1111111), wk = 0.0034722 k( 193) = ( 0.3750000 0.1250000 0.2222222), wk = 0.0034722 k( 194) = ( 0.3750000 0.1250000 0.3333333), wk = 0.0034722 k( 195) = ( 0.3750000 0.1250000 0.4444444), wk = 0.0034722 k( 196) = ( 0.3750000 0.1250000 -0.4444444), wk = 0.0034722 k( 197) = ( 0.3750000 0.1250000 -0.3333333), wk = 0.0034722 k( 198) = ( 0.3750000 0.1250000 -0.2222222), wk = 0.0034722 k( 199) = ( 0.3750000 0.1250000 -0.1111111), wk = 0.0034722 k( 200) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0034722 k( 201) = ( 0.3750000 0.2500000 0.1111111), wk = 0.0034722 k( 202) = ( 0.3750000 0.2500000 0.2222222), wk = 0.0034722 k( 203) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0034722 k( 204) = ( 0.3750000 0.2500000 0.4444444), wk = 0.0034722 k( 205) = ( 0.3750000 0.2500000 -0.4444444), wk = 0.0034722 k( 206) = ( 0.3750000 0.2500000 -0.3333333), wk = 0.0034722 k( 207) = ( 0.3750000 0.2500000 -0.2222222), wk = 0.0034722 k( 208) = ( 0.3750000 0.2500000 -0.1111111), wk = 0.0034722 k( 209) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0034722 k( 210) = ( 0.3750000 0.3750000 0.1111111), wk = 0.0034722 k( 211) = ( 0.3750000 0.3750000 0.2222222), wk = 0.0034722 k( 212) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0034722 k( 213) = ( 0.3750000 0.3750000 0.4444444), wk = 0.0034722 k( 214) = ( 0.3750000 0.3750000 -0.4444444), wk = 0.0034722 k( 215) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0034722 k( 216) = ( 0.3750000 0.3750000 -0.2222222), wk = 0.0034722 k( 217) = ( 0.3750000 0.3750000 -0.1111111), wk = 0.0034722 k( 218) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0034722 k( 219) = ( 0.3750000 -0.5000000 0.1111111), wk = 0.0034722 k( 220) = ( 0.3750000 -0.5000000 0.2222222), wk = 0.0034722 k( 221) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0034722 k( 222) = ( 0.3750000 -0.5000000 0.4444444), wk = 0.0034722 k( 223) = ( 0.3750000 -0.5000000 -0.4444444), wk = 0.0034722 k( 224) = ( 0.3750000 -0.5000000 -0.3333333), wk = 0.0034722 k( 225) = ( 0.3750000 -0.5000000 -0.2222222), wk = 0.0034722 k( 226) = ( 0.3750000 -0.5000000 -0.1111111), wk = 0.0034722 k( 227) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0034722 k( 228) = ( 0.3750000 -0.3750000 0.1111111), wk = 0.0034722 k( 229) = ( 0.3750000 -0.3750000 0.2222222), wk = 0.0034722 k( 230) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0034722 k( 231) = ( 0.3750000 -0.3750000 0.4444444), wk = 0.0034722 k( 232) = ( 0.3750000 -0.3750000 -0.4444444), wk = 0.0034722 k( 233) = ( 0.3750000 -0.3750000 -0.3333333), wk = 0.0034722 k( 234) = ( 0.3750000 -0.3750000 -0.2222222), wk = 0.0034722 k( 235) = ( 0.3750000 -0.3750000 -0.1111111), wk = 0.0034722 k( 236) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0034722 k( 237) = ( 0.3750000 -0.2500000 0.1111111), wk = 0.0034722 k( 238) = ( 0.3750000 -0.2500000 0.2222222), wk = 0.0034722 k( 239) = ( 0.3750000 -0.2500000 0.3333333), wk = 0.0034722 k( 240) = ( 0.3750000 -0.2500000 0.4444444), wk = 0.0034722 k( 241) = ( 0.3750000 -0.2500000 -0.4444444), wk = 0.0034722 k( 242) = ( 0.3750000 -0.2500000 -0.3333333), wk = 0.0034722 k( 243) = ( 0.3750000 -0.2500000 -0.2222222), wk = 0.0034722 k( 244) = ( 0.3750000 -0.2500000 -0.1111111), wk = 0.0034722 k( 245) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0034722 k( 246) = ( 0.3750000 -0.1250000 0.1111111), wk = 0.0034722 k( 247) = ( 0.3750000 -0.1250000 0.2222222), wk = 0.0034722 k( 248) = ( 0.3750000 -0.1250000 0.3333333), wk = 0.0034722 k( 249) = ( 0.3750000 -0.1250000 0.4444444), wk = 0.0034722 k( 250) = ( 0.3750000 -0.1250000 -0.4444444), wk = 0.0034722 k( 251) = ( 0.3750000 -0.1250000 -0.3333333), wk = 0.0034722 k( 252) = ( 0.3750000 -0.1250000 -0.2222222), wk = 0.0034722 k( 253) = ( 0.3750000 -0.1250000 -0.1111111), wk = 0.0034722 k( 254) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0017361 k( 255) = ( -0.5000000 -0.0000000 0.1111111), wk = 0.0034722 k( 256) = ( -0.5000000 -0.0000000 0.2222222), wk = 0.0034722 k( 257) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0034722 k( 258) = ( -0.5000000 -0.0000000 0.4444444), wk = 0.0034722 k( 259) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0034722 k( 260) = ( -0.5000000 0.1250000 0.1111111), wk = 0.0034722 k( 261) = ( -0.5000000 0.1250000 0.2222222), wk = 0.0034722 k( 262) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0034722 k( 263) = ( -0.5000000 0.1250000 0.4444444), wk = 0.0034722 k( 264) = ( -0.5000000 0.1250000 -0.4444444), wk = 0.0034722 k( 265) = ( -0.5000000 0.1250000 -0.3333333), wk = 0.0034722 k( 266) = ( -0.5000000 0.1250000 -0.2222222), wk = 0.0034722 k( 267) = ( -0.5000000 0.1250000 -0.1111111), wk = 0.0034722 k( 268) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0034722 k( 269) = ( -0.5000000 0.2500000 0.1111111), wk = 0.0034722 k( 270) = ( -0.5000000 0.2500000 0.2222222), wk = 0.0034722 k( 271) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0034722 k( 272) = ( -0.5000000 0.2500000 0.4444444), wk = 0.0034722 k( 273) = ( -0.5000000 0.2500000 -0.4444444), wk = 0.0034722 k( 274) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0034722 k( 275) = ( -0.5000000 0.2500000 -0.2222222), wk = 0.0034722 k( 276) = ( -0.5000000 0.2500000 -0.1111111), wk = 0.0034722 k( 277) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0034722 k( 278) = ( -0.5000000 0.3750000 0.1111111), wk = 0.0034722 k( 279) = ( -0.5000000 0.3750000 0.2222222), wk = 0.0034722 k( 280) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0034722 k( 281) = ( -0.5000000 0.3750000 0.4444444), wk = 0.0034722 k( 282) = ( -0.5000000 0.3750000 -0.4444444), wk = 0.0034722 k( 283) = ( -0.5000000 0.3750000 -0.3333333), wk = 0.0034722 k( 284) = ( -0.5000000 0.3750000 -0.2222222), wk = 0.0034722 k( 285) = ( -0.5000000 0.3750000 -0.1111111), wk = 0.0034722 k( 286) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0017361 k( 287) = ( -0.5000000 -0.5000000 0.1111111), wk = 0.0034722 k( 288) = ( -0.5000000 -0.5000000 0.2222222), wk = 0.0034722 k( 289) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0034722 k( 290) = ( -0.5000000 -0.5000000 0.4444444), wk = 0.0034722 Dense grid: 29275 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12355 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 100, 18) NL pseudopotentials 0.02 Mb ( 50, 30) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 813) G-vector shells 0.01 Mb ( 754) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 100, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 30, 2, 18) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 9.99994, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 13.6 secs total energy = -33.89139875 Ry Harris-Foulkes estimate = -34.09612404 Ry estimated scf accuracy < 0.32252319 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 20.2 secs total energy = -33.90423642 Ry Harris-Foulkes estimate = -34.03360815 Ry estimated scf accuracy < 0.24800762 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 2.0 total cpu time spent up to now is 26.5 secs total energy = -33.96519437 Ry Harris-Foulkes estimate = -33.99875915 Ry estimated scf accuracy < 0.09321326 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-04, avg # of iterations = 1.0 total cpu time spent up to now is 31.5 secs total energy = -33.97981936 Ry Harris-Foulkes estimate = -33.97990579 Ry estimated scf accuracy < 0.00045639 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-06, avg # of iterations = 2.9 total cpu time spent up to now is 39.8 secs total energy = -33.97992710 Ry Harris-Foulkes estimate = -33.97993478 Ry estimated scf accuracy < 0.00002307 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 1.6 total cpu time spent up to now is 45.3 secs total energy = -33.97993045 Ry Harris-Foulkes estimate = -33.97993058 Ry estimated scf accuracy < 0.00000051 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 51.8 secs total energy = -33.97993055 Ry Harris-Foulkes estimate = -33.97993056 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 58.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1529 PWs) bands (ev): -18.0579 -18.0579 -9.6156 -9.6156 -5.1609 -5.1609 -3.4974 -3.4974 -3.4316 -3.4316 3.4922 3.4922 3.9156 3.9156 5.9393 5.9393 10.2964 10.2964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1431 ( 1528 PWs) bands (ev): -18.0371 -18.0371 -9.6855 -9.6855 -5.0525 -5.0517 -3.5580 -3.5569 -3.4885 -3.4884 3.4921 3.4921 3.8198 3.8203 6.1075 6.1079 10.0397 10.0399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2863 ( 1540 PWs) bands (ev): -17.9837 -17.9837 -9.8520 -9.8520 -4.7866 -4.7849 -3.6981 -3.6960 -3.6272 -3.6270 3.4731 3.4732 3.5004 3.5011 6.6356 6.6366 9.4665 9.4676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4294 ( 1535 PWs) bands (ev): -17.9217 -17.9217 -10.0268 -10.0268 -4.5029 -4.5004 -3.8301 -3.8270 -3.7764 -3.7762 3.0783 3.0789 3.4264 3.4264 7.2496 7.2511 9.1179 9.1202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5725 ( 1548 PWs) bands (ev): -17.8806 -17.8806 -10.1343 -10.1343 -4.3422 -4.3407 -3.8847 -3.8826 -3.8688 -3.8684 2.7937 2.7939 3.3832 3.3832 7.4044 7.4051 9.4715 9.4729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1278 0.0845 ( 1534 PWs) bands (ev): -18.0381 -18.0380 -9.6129 -9.6129 -5.1957 -5.1945 -3.6489 -3.6474 -3.4529 -3.4526 3.5409 3.5413 3.9438 3.9445 6.1886 6.1891 10.0849 10.0850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1278 0.2276 ( 1535 PWs) bands (ev): -18.0022 -18.0022 -9.6772 -9.6771 -5.1039 -5.1021 -3.8335 -3.8313 -3.5210 -3.5207 3.5018 3.5019 3.8683 3.8693 6.6374 6.6381 9.7583 9.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1278 0.3708 ( 1538 PWs) bands (ev): -17.9456 -17.9456 -9.8423 -9.8422 -4.8417 -4.8390 -3.9864 -3.9834 -3.6640 -3.6631 3.2946 3.2955 3.6940 3.6950 7.3568 7.3583 9.1387 9.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1278 0.5139 ( 1539 PWs) bands (ev): -17.8943 -17.8943 -10.0196 -10.0196 -4.5440 -4.5408 -4.0373 -4.0339 -3.8056 -3.8043 2.9986 2.9998 3.5604 3.5614 7.6805 7.6821 9.0762 9.0781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1278 0.6570 ( 1545 PWs) bands (ev): -17.8729 -17.8729 -10.1323 -10.1323 -4.3351 -4.3337 -3.9923 -3.9906 -3.8700 -3.8693 2.8750 2.8759 3.4546 3.4556 7.3455 7.3457 9.7164 9.7171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1278-0.4880 ( 1542 PWs) bands (ev): -17.8921 -17.8921 -10.1385 -10.1384 -4.2950 -4.2932 -3.8735 -3.8723 -3.8511 -3.8496 3.0228 3.0236 3.3840 3.3849 7.0746 7.0754 9.5746 9.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1278-0.3449 ( 1545 PWs) bands (ev): -17.9426 -17.9426 -10.0354 -10.0354 -4.4643 -4.4623 -3.7737 -3.7712 -3.6867 -3.6858 3.3526 3.3543 3.3749 3.3767 6.7410 6.7421 9.2418 9.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1278-0.2018 ( 1544 PWs) bands (ev): -17.9998 -17.9998 -9.8609 -9.8609 -4.7698 -4.7686 -3.6360 -3.6345 -3.5416 -3.5412 3.3859 3.3866 3.7242 3.7248 6.2889 6.2895 9.4911 9.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1278-0.0586 ( 1534 PWs) bands (ev): -18.0371 -18.0371 -9.6899 -9.6899 -5.0618 -5.0610 -3.5385 -3.5382 -3.4906 -3.4897 3.4763 3.4769 3.8966 3.8967 6.0708 6.0711 9.9240 9.9243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2556 0.1690 ( 1538 PWs) bands (ev): -17.9897 -17.9897 -9.6005 -9.6004 -5.2593 -5.2571 -4.0858 -4.0833 -3.4487 -3.4485 3.4460 3.4462 4.2643 4.2654 6.8860 6.8866 9.7046 9.7048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2556 0.3121 ( 1533 PWs) bands (ev): -17.9526 -17.9525 -9.6607 -9.6607 -5.1505 -5.1478 -4.2961 -4.2930 -3.5182 -3.5177 3.3319 3.3322 4.2756 4.2766 7.4820 7.4829 9.3808 9.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2556 0.4553 ( 1537 PWs) bands (ev): -17.9079 -17.9079 -9.8292 -9.8291 -4.8554 -4.8520 -4.3753 -4.3717 -3.6565 -3.6555 3.1805 3.1814 4.0768 4.0778 8.0291 8.0311 8.9543 8.9563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2556 0.5984 ( 1553 PWs) bands (ev): -17.8765 -17.8765 -10.0154 -10.0154 -4.5096 -4.5062 -4.3052 -4.3017 -3.7868 -3.7855 3.0690 3.0701 3.8208 3.8218 7.5831 7.5838 9.5738 9.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2556 0.7415 ( 1544 PWs) bands (ev): -17.8734 -17.8734 -10.1387 -10.1387 -4.2748 -4.2739 -4.1200 -4.1188 -3.8353 -3.8347 3.1092 3.1099 3.5639 3.5644 7.0953 7.0955 10.2494 10.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2556-0.4035 ( 1546 PWs) bands (ev): -17.9003 -17.9003 -10.1526 -10.1526 -4.2866 -4.2849 -3.8561 -3.8507 -3.8068 -3.8015 3.2325 3.2339 3.4413 3.4427 6.8601 6.8607 9.4805 9.4822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2556-0.2604 ( 1550 PWs) bands (ev): -17.9444 -17.9444 -10.0506 -10.0506 -4.4869 -4.4851 -3.7351 -3.7327 -3.6587 -3.6576 3.2167 3.2177 3.6601 3.6609 6.7008 6.7019 9.0379 9.0396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2556-0.1173 ( 1545 PWs) bands (ev): -17.9846 -17.9846 -9.8697 -9.8697 -4.8160 -4.8144 -3.6559 -3.6542 -3.6034 -3.6022 3.3527 3.3537 3.8352 3.8355 6.5420 6.5429 9.2029 9.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2556 0.0259 ( 1541 PWs) bands (ev): -18.0024 -18.0024 -9.6876 -9.6876 -5.1243 -5.1225 -3.8308 -3.8287 -3.4860 -3.4852 3.4984 3.4992 4.0092 4.0102 6.5804 6.5811 9.5616 9.5619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3834 0.2535 ( 1542 PWs) bands (ev): -17.9408 -17.9408 -9.5786 -9.5785 -5.2662 -5.2636 -4.5792 -4.5763 -3.4413 -3.4412 3.2855 3.2856 4.7083 4.7091 7.8731 7.8737 9.4423 9.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3834 0.3966 ( 1540 PWs) bands (ev): -17.9172 -17.9172 -9.6446 -9.6446 -5.1133 -5.1108 -4.7045 -4.7019 -3.5033 -3.5028 3.2210 3.2214 4.6632 4.6637 8.4048 8.4058 9.0873 9.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3834 0.5398 ( 1546 PWs) bands (ev): -17.8927 -17.8927 -9.8266 -9.8266 -4.7901 -4.7892 -4.6247 -4.6245 -3.6302 -3.6292 3.1824 3.1831 4.3381 4.3385 8.1098 8.1105 9.2978 9.2978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3834 0.6829 ( 1546 PWs) bands (ev): -17.8785 -17.8785 -10.0275 -10.0275 -4.5138 -4.5101 -4.3172 -4.3134 -3.7480 -3.7467 3.1902 3.1910 3.9033 3.9036 7.4614 7.4623 9.6962 9.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3834 0.8260 ( 1554 PWs) bands (ev): -17.8812 -17.8812 -10.1598 -10.1598 -4.3388 -4.3366 -3.9847 -3.9817 -3.7914 -3.7897 3.1725 3.1739 3.5994 3.6008 7.0946 7.0949 9.6144 9.6157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3834-0.3190 ( 1561 PWs) bands (ev): -17.9000 -17.9000 -10.1730 -10.1730 -4.3414 -4.3403 -3.7897 -3.7839 -3.7578 -3.7522 3.0502 3.0509 3.6423 3.6431 7.0288 7.0296 9.1016 9.1033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3834-0.1759 ( 1555 PWs) bands (ev): -17.9262 -17.9262 -10.0613 -10.0612 -4.5465 -4.5443 -3.7701 -3.7675 -3.7046 -3.7033 3.1464 3.1474 3.7455 3.7460 7.1296 7.1312 8.7636 8.7656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3834-0.0328 ( 1547 PWs) bands (ev): -17.9471 -17.9471 -9.8659 -9.8658 -4.8767 -4.8742 -3.9829 -3.9800 -3.5905 -3.5893 3.3739 3.3752 3.9205 3.9217 7.2626 7.2642 8.8939 8.8953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3834 0.1104 ( 1545 PWs) bands (ev): -17.9528 -17.9527 -9.6708 -9.6707 -5.1673 -5.1647 -4.3025 -4.2996 -3.4796 -3.4789 3.3680 3.3685 4.3743 4.3754 7.4894 7.4904 9.2366 9.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5112-0.3380 ( 1532 PWs) bands (ev): -17.9204 -17.9204 -9.5663 -9.5663 -5.2084 -5.2084 -4.8409 -4.8409 -3.4381 -3.4381 3.2180 3.2180 4.9126 4.9126 8.6410 8.6410 9.2316 9.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5112-0.1949 ( 1538 PWs) bands (ev): -17.9173 -17.9173 -9.6486 -9.6486 -5.1180 -5.1157 -4.7100 -4.7076 -3.4870 -3.4864 3.2385 3.2390 4.7031 4.7036 8.5022 8.5035 8.9886 8.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5112-0.0517 ( 1552 PWs) bands (ev): -17.9091 -17.9090 -9.8449 -9.8449 -4.8737 -4.8704 -4.3868 -4.3833 -3.6021 -3.6010 3.2811 3.2819 4.2076 4.2084 7.9427 7.9446 8.9503 8.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5112 0.0914 ( 1547 PWs) bands (ev): -17.8990 -17.8990 -10.0510 -10.0510 -4.5743 -4.5712 -4.0314 -4.0281 -3.7139 -3.7125 3.2325 3.2340 3.7654 3.7668 7.4654 7.4669 8.9550 8.9565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5112 0.2345 ( 1556 PWs) bands (ev): -17.8921 -17.8921 -10.1779 -10.1779 -4.3724 -4.3710 -3.8080 -3.8041 -3.7643 -3.7608 3.0155 3.0162 3.6712 3.6719 7.1978 7.1984 9.0606 9.0614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0266 0.0765 ( 1531 PWs) bands (ev): -18.0343 -18.0343 -9.7079 -9.7079 -5.0314 -5.0306 -3.5383 -3.5382 -3.4978 -3.4969 3.4637 3.4643 3.8850 3.8850 6.0788 6.0791 9.8770 9.8773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0266 0.2197 ( 1544 PWs) bands (ev): -17.9932 -17.9932 -9.8844 -9.8844 -4.7290 -4.7277 -3.6543 -3.6527 -3.5542 -3.5539 3.3784 3.3790 3.6881 3.6888 6.3389 6.3397 9.4391 9.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0266 0.3628 ( 1546 PWs) bands (ev): -17.9353 -17.9353 -10.0533 -10.0533 -4.4331 -4.4310 -3.7877 -3.7852 -3.7099 -3.7089 3.3220 3.3224 3.3589 3.3592 6.7947 6.7958 9.2494 9.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0266 0.5059 ( 1544 PWs) bands (ev): -17.8877 -17.8877 -10.1440 -10.1440 -4.2884 -4.2868 -3.8931 -3.8923 -3.8567 -3.8553 2.9904 2.9912 3.3907 3.3915 7.1051 7.1058 9.6404 9.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0266 0.6491 ( 1546 PWs) bands (ev): -17.8734 -17.8734 -10.1236 -10.1236 -4.3537 -4.3520 -4.0013 -3.9993 -3.8677 -3.8668 2.8758 2.8769 3.4662 3.4672 7.3881 7.3884 9.6536 9.6541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0266-0.4960 ( 1539 PWs) bands (ev): -17.8995 -17.8995 -9.9997 -9.9997 -4.5783 -4.5751 -4.0372 -4.0338 -3.7908 -3.7895 3.0303 3.0315 3.5755 3.5765 7.6978 7.6997 9.0164 9.0185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0266-0.3529 ( 1537 PWs) bands (ev): -17.9530 -17.9530 -9.8191 -9.8190 -4.8795 -4.8769 -3.9720 -3.9691 -3.6445 -3.6437 3.3310 3.3318 3.7138 3.7148 7.2647 7.2661 9.2119 9.2134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0266-0.2097 ( 1536 PWs) bands (ev): -18.0083 -18.0083 -9.6621 -9.6620 -5.1269 -5.1252 -3.8102 -3.8081 -3.5071 -3.5068 3.5137 3.5138 3.8873 3.8883 6.5623 6.5629 9.8240 9.8243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0266-0.0666 ( 1533 PWs) bands (ev): -18.0401 -18.0401 -9.6150 -9.6150 -5.1910 -5.1900 -3.6286 -3.6272 -3.4522 -3.4518 3.5380 3.5385 3.9420 3.9426 6.1567 6.1571 10.0903 10.0904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1544 0.1610 ( 1540 PWs) bands (ev): -18.0018 -18.0018 -9.7071 -9.7070 -5.0925 -5.0908 -3.8019 -3.7998 -3.4975 -3.4967 3.4928 3.4937 3.9773 3.9783 6.5616 6.5623 9.5217 9.5222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1544 0.3042 ( 1545 PWs) bands (ev): -17.9556 -17.9556 -9.8758 -9.8758 -4.7913 -4.7888 -3.9660 -3.9631 -3.5661 -3.5659 3.3197 3.3201 3.7237 3.7247 7.1591 7.1606 9.1457 9.1473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1544 0.4473 ( 1539 PWs) bands (ev): -17.9057 -17.9057 -10.0385 -10.0384 -4.4873 -4.4838 -4.0285 -4.0247 -3.7455 -3.7451 3.1341 3.1352 3.4922 3.4935 7.4399 7.4414 9.2844 9.2865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1544 0.5904 ( 1544 PWs) bands (ev): -17.8758 -17.8758 -10.1283 -10.1283 -4.3014 -4.2994 -3.9974 -3.9944 -3.9265 -3.9248 2.9676 2.9694 3.4279 3.4298 7.3202 7.3205 9.9624 9.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1544 0.7336 ( 1545 PWs) bands (ev): -17.8804 -17.8804 -10.1149 -10.1149 -4.3329 -4.3302 -4.0077 -4.0047 -3.8897 -3.8893 2.9952 2.9969 3.4345 3.4364 7.3485 7.3491 9.8083 9.8097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1544-0.4115 ( 1542 PWs) bands (ev): -17.9172 -17.9172 -10.0027 -10.0026 -4.5554 -4.5521 -4.0245 -4.0208 -3.6952 -3.6948 3.1862 3.1869 3.5322 3.5333 7.4318 7.4335 9.1658 9.1681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1544-0.2684 ( 1543 PWs) bands (ev): -17.9685 -17.9684 -9.8309 -9.8308 -4.8732 -4.8709 -3.9322 -3.9295 -3.5358 -3.5354 3.3601 3.3607 3.7979 3.7990 7.0089 7.0101 9.2249 9.2261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1544-0.1252 ( 1542 PWs) bands (ev): -18.0101 -18.0101 -9.6746 -9.6745 -5.1487 -5.1471 -3.7536 -3.7518 -3.5036 -3.5027 3.5395 3.5405 4.0110 4.0118 6.4440 6.4446 9.6075 9.6078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1544 0.0179 ( 1534 PWs) bands (ev): -18.0232 -18.0231 -9.6217 -9.6217 -5.2386 -5.2371 -3.6201 -3.6191 -3.5706 -3.5691 3.6370 3.6382 4.0409 4.0410 6.2574 6.2578 9.7484 9.7485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2822 0.2455 ( 1545 PWs) bands (ev): -17.9531 -17.9530 -9.6915 -9.6915 -5.1389 -5.1363 -4.2621 -4.2591 -3.4907 -3.4899 3.3772 3.3778 4.3144 4.3154 7.4533 7.4543 9.1939 9.1945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2822 0.3887 ( 1542 PWs) bands (ev): -17.9163 -17.9163 -9.8555 -9.8555 -4.8096 -4.8059 -4.3627 -4.3588 -3.5820 -3.5818 3.1606 3.1609 4.0626 4.0634 7.9566 7.9586 9.0858 9.0880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2822 0.5318 ( 1544 PWs) bands (ev): -17.8845 -17.8845 -10.0214 -10.0214 -4.4780 -4.4738 -4.2918 -4.2874 -3.7673 -3.7669 3.0559 3.0569 3.7662 3.7674 7.5773 7.5779 9.8686 9.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2822 0.6749 ( 1543 PWs) bands (ev): -17.8727 -17.8727 -10.1232 -10.1232 -4.2318 -4.2312 -4.1587 -4.1582 -3.9232 -3.9225 3.0957 3.0973 3.5028 3.5045 7.2365 7.2367 10.6296 10.6311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2822 0.8181 ( 1542 PWs) bands (ev): -17.8864 -17.8864 -10.1249 -10.1249 -4.3223 -4.3193 -3.9948 -3.9907 -3.8689 -3.8666 3.2547 3.2549 3.3535 3.3539 7.2362 7.2369 9.8278 9.8293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2822-0.3270 ( 1544 PWs) bands (ev): -17.9194 -17.9194 -10.0224 -10.0224 -4.5774 -4.5745 -3.9717 -3.9684 -3.6675 -3.6666 3.2422 3.2436 3.6455 3.6469 7.3633 7.3651 8.9648 8.9669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2822-0.1839 ( 1547 PWs) bands (ev): -17.9560 -17.9560 -9.8494 -9.8494 -4.9239 -4.9216 -3.8613 -3.8588 -3.6326 -3.6311 3.4289 3.4303 3.9509 3.9518 7.0542 7.0555 8.8964 8.8975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2822-0.0407 ( 1548 PWs) bands (ev): -17.9790 -17.9790 -9.6824 -9.6823 -5.2169 -5.2149 -3.7860 -3.7838 -3.6881 -3.6865 3.7131 3.7146 4.1317 4.1321 6.6882 6.6888 9.2254 9.2257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2822 0.1024 ( 1549 PWs) bands (ev): -17.9778 -17.9778 -9.6162 -9.6162 -5.3052 -5.3030 -4.0362 -4.0338 -3.5379 -3.5367 3.6433 3.6443 4.3347 4.3357 6.8176 6.8181 9.3775 9.3777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4100 0.3300 ( 1537 PWs) bands (ev): -17.9165 -17.9165 -9.6689 -9.6688 -5.0946 -5.0920 -4.6773 -4.6746 -3.4990 -3.4984 3.2436 3.2440 4.6516 4.6521 8.4435 8.4450 8.9748 8.9760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4100 0.4732 ( 1537 PWs) bands (ev): -17.8983 -17.8983 -9.8417 -9.8417 -4.7194 -4.7179 -4.6444 -4.6429 -3.5911 -3.5910 3.0848 3.0852 4.2801 4.2806 8.1447 8.1448 9.4965 9.4967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4100 0.6163 ( 1543 PWs) bands (ev): -17.8839 -17.8839 -10.0239 -10.0238 -4.4659 -4.4614 -4.3260 -4.3215 -3.7574 -3.7570 3.0934 3.0941 3.8085 3.8092 7.5420 7.5425 10.0407 10.0414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4100 0.7594 ( 1547 PWs) bands (ev): -17.8796 -17.8796 -10.1417 -10.1417 -4.2886 -4.2857 -4.0395 -4.0351 -3.8757 -3.8729 3.2394 3.2406 3.4008 3.4021 7.2178 7.2181 10.0914 10.0928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4100 0.9026 ( 1550 PWs) bands (ev): -17.8878 -17.8878 -10.1515 -10.1514 -4.3645 -4.3622 -3.9356 -3.9319 -3.7850 -3.7826 3.1400 3.1417 3.5506 3.5524 7.2387 7.2393 9.4115 9.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4100-0.2425 ( 1549 PWs) bands (ev): -17.9051 -17.9050 -10.0445 -10.0445 -4.6298 -4.6270 -3.9023 -3.8994 -3.7505 -3.7488 3.2465 3.2479 3.8410 3.8418 7.4319 7.4337 8.6559 8.6575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4100-0.0994 ( 1555 PWs) bands (ev): -17.9230 -17.9230 -9.8570 -9.8570 -4.9802 -4.9775 -3.9381 -3.9352 -3.7918 -3.7901 3.5883 3.5899 4.0923 4.0929 7.3679 7.3694 8.5875 8.5885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4100 0.0438 ( 1553 PWs) bands (ev): -17.9330 -17.9330 -9.6728 -9.6728 -5.2550 -5.2525 -4.2370 -4.2344 -3.6494 -3.6479 3.7059 3.7071 4.4642 4.4652 7.3307 7.3315 8.9064 8.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4100 0.1869 ( 1547 PWs) bands (ev): -17.9302 -17.9302 -9.5952 -9.5951 -5.3061 -5.3036 -4.5222 -4.5196 -3.5280 -3.5269 3.5047 3.5055 4.7487 4.7495 7.7548 7.7552 9.0684 9.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846-0.2615 ( 1538 PWs) bands (ev): -17.9139 -17.9139 -9.6628 -9.6628 -5.0788 -5.0765 -4.7064 -4.7040 -3.5169 -3.5163 3.2145 3.2149 4.6341 4.6346 8.4543 8.4555 9.0323 9.0334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846-0.1184 ( 1540 PWs) bands (ev): -17.9124 -17.9124 -9.8519 -9.8518 -4.8037 -4.7999 -4.4080 -4.4039 -3.5869 -3.5868 3.1381 3.1385 4.0980 4.0988 8.0190 8.0209 9.1238 9.1259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846 0.0248 ( 1543 PWs) bands (ev): -17.9041 -17.9041 -10.0462 -10.0462 -4.4984 -4.4949 -4.0621 -4.0583 -3.7218 -3.7211 3.2168 3.2174 3.5642 3.5650 7.4356 7.4370 9.2958 9.2977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846 0.1679 ( 1555 PWs) bands (ev): -17.8928 -17.8928 -10.1669 -10.1668 -4.3163 -4.3148 -3.8582 -3.8501 -3.8097 -3.8020 3.1374 3.1390 3.5114 3.5131 7.0791 7.0797 9.4072 9.4089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846 0.3110 ( 1553 PWs) bands (ev): -17.8843 -17.8843 -10.1687 -10.1687 -4.3890 -4.3870 -3.8737 -3.8711 -3.7916 -3.7900 3.1474 3.1483 3.7378 3.7384 7.0497 7.0501 9.1653 9.1658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846-0.8340 ( 1550 PWs) bands (ev): -17.8828 -17.8828 -10.0467 -10.0467 -4.6464 -4.6434 -3.9968 -3.9936 -3.8446 -3.8431 3.4309 3.4323 3.9592 3.9599 7.2912 7.2923 8.7456 8.7461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846-0.6909 ( 1546 PWs) bands (ev): -17.8887 -17.8887 -9.8437 -9.8437 -4.9671 -4.9642 -4.3159 -4.3130 -3.7761 -3.7743 3.6369 3.6383 4.3277 4.3287 7.6548 7.6560 8.6353 8.6359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846-0.5477 ( 1547 PWs) bands (ev): -17.8988 -17.8988 -9.6512 -9.6511 -5.2031 -5.2010 -4.6280 -4.6261 -3.6589 -3.6574 3.5926 3.5937 4.7610 4.7614 8.1476 8.1482 8.6250 8.6253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4846-0.4046 ( 1533 PWs) bands (ev): -17.9086 -17.9086 -9.5764 -9.5764 -5.2407 -5.2399 -4.7873 -4.7871 -3.5511 -3.5500 3.4126 3.4134 4.9044 4.9045 8.5022 8.5024 8.8105 8.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3568-0.1770 ( 1532 PWs) bands (ev): -17.9470 -17.9469 -9.6776 -9.6775 -5.1214 -5.1186 -4.3143 -4.3112 -3.5331 -3.5326 3.3146 3.3150 4.2581 4.2591 7.5706 7.5716 9.3108 9.3115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3568-0.0339 ( 1544 PWs) bands (ev): -17.9501 -17.9501 -9.8722 -9.8722 -4.7956 -4.7928 -4.0152 -4.0121 -3.5728 -3.5726 3.2947 3.2948 3.7418 3.7427 7.2793 7.2809 9.1303 9.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3568 0.1093 ( 1549 PWs) bands (ev): -17.9336 -17.9336 -10.0635 -10.0635 -4.4566 -4.4544 -3.7970 -3.7942 -3.6836 -3.6824 3.2494 3.2507 3.5387 3.5400 6.8551 6.8563 9.1020 9.1038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3568 0.2524 ( 1551 PWs) bands (ev): -17.9050 -17.9050 -10.1742 -10.1742 -4.2807 -4.2803 -3.8142 -3.8129 -3.7423 -3.7411 3.1940 3.1944 3.6795 3.6799 6.6063 6.6067 9.2482 9.2499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3568 0.3955 ( 1555 PWs) bands (ev): -17.8780 -17.8780 -10.1631 -10.1631 -4.3517 -4.3495 -3.9592 -3.9567 -3.8277 -3.8267 3.3682 3.3691 3.7971 3.7978 6.7022 6.7025 9.2871 9.2878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3568-0.7495 ( 1545 PWs) bands (ev): -17.8655 -17.8655 -10.0303 -10.0303 -4.5825 -4.5796 -4.2479 -4.2452 -3.8614 -3.8596 3.5147 3.5159 4.0401 4.0407 7.1254 7.1261 9.1191 9.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3568-0.6064 ( 1555 PWs) bands (ev): -17.8732 -17.8731 -9.8243 -9.8243 -4.8936 -4.8921 -4.5258 -4.5255 -3.8163 -3.8144 3.5431 3.5443 4.4126 4.4127 7.7566 7.7574 8.8959 8.8963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3568-0.4632 ( 1541 PWs) bands (ev): -17.8969 -17.8969 -9.6390 -9.6389 -5.1797 -5.1778 -4.6384 -4.6367 -3.7087 -3.7072 3.5347 3.5357 4.6717 4.6721 8.0391 8.0396 8.8911 8.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3568-0.3201 ( 1543 PWs) bands (ev): -17.9259 -17.9259 -9.5783 -9.5783 -5.2762 -5.2737 -4.5548 -4.5521 -3.5917 -3.5907 3.4396 3.4403 4.6439 4.6446 7.7322 7.7326 9.3657 9.3661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2290-0.0925 ( 1536 PWs) bands (ev): -17.9958 -17.9958 -9.6940 -9.6939 -5.0781 -5.0762 -3.8563 -3.8540 -3.5362 -3.5358 3.4872 3.4874 3.8473 3.8483 6.7174 6.7182 9.6873 9.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2290 0.0507 ( 1543 PWs) bands (ev): -17.9894 -17.9893 -9.8828 -9.8827 -4.7343 -4.7329 -3.6844 -3.6826 -3.5586 -3.5584 3.3879 3.3885 3.6507 3.6515 6.4293 6.4301 9.4252 9.4261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2290 0.1938 ( 1536 PWs) bands (ev): -17.9551 -17.9551 -10.0645 -10.0645 -4.3971 -4.3962 -3.6976 -3.6965 -3.6373 -3.6370 3.3113 3.3116 3.6836 3.6838 6.2072 6.2077 9.2353 9.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2290 0.3369 ( 1541 PWs) bands (ev): -17.9087 -17.9087 -10.1655 -10.1655 -4.2242 -4.2236 -3.8609 -3.8601 -3.7473 -3.7464 3.3867 3.3873 3.6478 3.6484 6.2790 6.2792 9.4182 9.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2290 0.4800 ( 1546 PWs) bands (ev): -17.8722 -17.8722 -10.1477 -10.1477 -4.2871 -4.2858 -4.0678 -4.0665 -3.8678 -3.8668 3.4042 3.4049 3.6897 3.6899 6.6684 6.6686 9.6660 9.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2290-0.6650 ( 1549 PWs) bands (ev): -17.8631 -17.8631 -10.0146 -10.0146 -4.5575 -4.5552 -4.2460 -4.2445 -3.9259 -3.9238 3.3555 3.3566 3.9147 3.9152 7.2961 7.2966 9.2610 9.2614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2290-0.5219 ( 1545 PWs) bands (ev): -17.8855 -17.8855 -9.8161 -9.8160 -4.9236 -4.9209 -4.3176 -4.3149 -3.8866 -3.8847 3.4470 3.4483 4.1261 4.1268 7.8628 7.8638 8.8048 8.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2290-0.3787 ( 1542 PWs) bands (ev): -17.9285 -17.9285 -9.6433 -9.6432 -5.2060 -5.2034 -4.2606 -4.2578 -3.7648 -3.7634 3.5803 3.5813 4.2396 4.2404 7.4489 7.4496 9.2585 9.2588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2290-0.2356 ( 1535 PWs) bands (ev): -17.9718 -17.9718 -9.5929 -9.5928 -5.2676 -5.2654 -4.0846 -4.0820 -3.6219 -3.6210 3.5779 3.5785 4.1491 4.1501 6.9797 6.9803 9.7093 9.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1012-0.0080 ( 1530 PWs) bands (ev): -18.0318 -18.0318 -9.7027 -9.7027 -5.0255 -5.0246 -3.5728 -3.5716 -3.5026 -3.5026 3.4914 3.4914 3.7921 3.7926 6.1544 6.1549 9.9773 9.9775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1012 0.1352 ( 1529 PWs) bands (ev): -18.0071 -18.0071 -9.8846 -9.8846 -4.6988 -4.6987 -3.5568 -3.5566 -3.5470 -3.5470 3.3821 3.3821 3.7532 3.7532 6.0192 6.0192 9.5764 9.5765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1012 0.2783 ( 1543 PWs) bands (ev): -17.9558 -17.9558 -10.0597 -10.0597 -4.3841 -4.3832 -3.7012 -3.7011 -3.6490 -3.6481 3.3766 3.3766 3.5881 3.5883 6.1745 6.1749 9.3232 9.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1012 0.4214 ( 1540 PWs) bands (ev): -17.9015 -17.9015 -10.1554 -10.1554 -4.2337 -4.2326 -3.8701 -3.8700 -3.7977 -3.7967 3.2921 3.2923 3.4424 3.4424 6.5661 6.5665 9.6040 9.6054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1012 0.5645 ( 1552 PWs) bands (ev): -17.8701 -17.8701 -10.1356 -10.1356 -4.3278 -4.3266 -3.9826 -3.9825 -3.9216 -3.9203 3.0843 3.0850 3.5510 3.5510 7.0541 7.0541 9.7383 9.7394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1012-0.5805 ( 1538 PWs) bands (ev): -17.8770 -17.8770 -10.0059 -10.0059 -4.5947 -4.5918 -4.0042 -4.0002 -3.9925 -3.9917 3.1163 3.1173 3.6849 3.6850 7.6533 7.6542 9.0611 9.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1012-0.4374 ( 1543 PWs) bands (ev): -17.9186 -17.9186 -9.8161 -9.8160 -4.9201 -4.9173 -3.9904 -3.9870 -3.9015 -3.9014 3.3759 3.3770 3.7975 3.7976 7.6650 7.6665 8.9159 8.9174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1012-0.2942 ( 1534 PWs) bands (ev): -17.9746 -17.9746 -9.6525 -9.6524 -5.1666 -5.1645 -3.8745 -3.8718 -3.7406 -3.7405 3.6850 3.6862 3.8057 3.8057 6.9235 6.9242 9.6286 9.6290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1012-0.1511 ( 1535 PWs) bands (ev): -18.0190 -18.0190 -9.6055 -9.6054 -5.2114 -5.2099 -3.7055 -3.7035 -3.5807 -3.5806 3.6729 3.6729 3.8142 3.8152 6.4279 6.4284 10.0768 10.0769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0532 0.1530 ( 1547 PWs) bands (ev): -17.9761 -17.9761 -9.9187 -9.9187 -4.7291 -4.7275 -3.6447 -3.6422 -3.6311 -3.6307 3.3039 3.3048 3.8024 3.8024 6.5700 6.5710 9.1240 9.1252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0532 0.2962 ( 1551 PWs) bands (ev): -17.9328 -17.9328 -10.0857 -10.0856 -4.4204 -4.4186 -3.7615 -3.7587 -3.6907 -3.6890 3.2120 3.2131 3.5993 3.6004 6.7455 6.7465 9.0838 9.0856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0532 0.4393 ( 1541 PWs) bands (ev): -17.8912 -17.8912 -10.1604 -10.1604 -4.2654 -4.2639 -3.9173 -3.9143 -3.8192 -3.8163 3.2175 3.2183 3.4355 3.4364 6.9015 6.9019 9.6864 9.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0532 0.5824 ( 1547 PWs) bands (ev): -17.8711 -17.8711 -10.1170 -10.1170 -4.3087 -4.3080 -4.1795 -4.1788 -3.8326 -3.8318 3.0827 3.0836 3.6251 3.6259 7.1925 7.1929 10.1187 10.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0532 0.7256 ( 1552 PWs) bands (ev): -17.8821 -17.8821 -9.9721 -9.9721 -4.5931 -4.5895 -4.3343 -4.3306 -3.7596 -3.7583 3.0858 3.0869 3.8865 3.8875 7.7334 7.7343 9.3729 9.3736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0532-0.4195 ( 1538 PWs) bands (ev): -17.9186 -17.9186 -9.7817 -9.7817 -4.9396 -4.9364 -4.3702 -4.3667 -3.6194 -3.6185 3.2196 3.2204 4.1357 4.1367 7.9667 7.9685 8.9870 8.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0532-0.2764 ( 1538 PWs) bands (ev): -17.9633 -17.9633 -9.6326 -9.6325 -5.1994 -5.1969 -4.2534 -4.2505 -3.4919 -3.4916 3.3642 3.3644 4.3000 4.3011 7.3103 7.3111 9.5066 9.5068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0532-0.1332 ( 1542 PWs) bands (ev): -17.9956 -17.9956 -9.6090 -9.6090 -5.2478 -5.2457 -4.0217 -4.0193 -3.4479 -3.4476 3.4684 3.4687 4.2143 4.2154 6.7823 6.7829 9.7061 9.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0532 0.0099 ( 1538 PWs) bands (ev): -18.0007 -18.0007 -9.7279 -9.7278 -5.0582 -5.0565 -3.7745 -3.7725 -3.5102 -3.5093 3.4829 3.4839 3.9486 3.9495 6.5467 6.5475 9.4790 9.4795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1810 0.2375 ( 1550 PWs) bands (ev): -17.9430 -17.9430 -9.9186 -9.9186 -4.7910 -4.7885 -3.9135 -3.9108 -3.6218 -3.6206 3.3326 3.3341 3.8492 3.8504 7.2248 7.2264 8.8268 8.8284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1810 0.3807 ( 1545 PWs) bands (ev): -17.9057 -17.9056 -10.0719 -10.0719 -4.4665 -4.4633 -3.9874 -3.9839 -3.7295 -3.7285 3.2322 3.2336 3.5186 3.5200 7.3373 7.3387 9.2243 9.2262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1810 0.5238 ( 1545 PWs) bands (ev): -17.8784 -17.8784 -10.1370 -10.1370 -4.2611 -4.2585 -4.0247 -4.0207 -3.9338 -3.9305 3.1994 3.2010 3.3737 3.3753 7.1995 7.1997 10.2241 10.2251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1810 0.6669 ( 1539 PWs) bands (ev): -17.8742 -17.8742 -10.0954 -10.0954 -4.3069 -4.3045 -4.2063 -4.2038 -3.8792 -3.8790 3.0618 3.0632 3.5963 3.5978 7.3273 7.3276 10.4111 10.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1810 0.8101 ( 1542 PWs) bands (ev): -17.8948 -17.8948 -9.9638 -9.9638 -4.5937 -4.5894 -4.3369 -4.3323 -3.6929 -3.6927 3.0801 3.0809 3.8751 3.8761 7.7576 7.7586 9.5265 9.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1810-0.3350 ( 1542 PWs) bands (ev): -17.9304 -17.9304 -9.7893 -9.7892 -4.9422 -4.9389 -4.3443 -4.3407 -3.5325 -3.5322 3.2304 3.2307 4.1707 4.1716 7.8733 7.8752 9.0290 9.0308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1810-0.1919 ( 1549 PWs) bands (ev): -17.9646 -17.9645 -9.6485 -9.6484 -5.2279 -5.2255 -4.1875 -4.1848 -3.4925 -3.4915 3.4782 3.4789 4.3592 4.3603 7.1766 7.1773 9.2997 9.3000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1810-0.0487 ( 1543 PWs) bands (ev): -17.9813 -17.9813 -9.6245 -9.6244 -5.3024 -5.3004 -3.9386 -3.9363 -3.5861 -3.5847 3.7157 3.7169 4.2649 4.2658 6.6994 6.6999 9.3573 9.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1810 0.0944 ( 1545 PWs) bands (ev): -17.9729 -17.9729 -9.7380 -9.7380 -5.1241 -5.1220 -3.7573 -3.7549 -3.7087 -3.7073 3.6229 3.6244 4.0717 4.0719 6.7837 6.7845 9.1044 9.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3088 0.3220 ( 1550 PWs) bands (ev): -17.9065 -17.9065 -9.8996 -9.8995 -4.7986 -4.7952 -4.2941 -4.2905 -3.6333 -3.6321 3.2863 3.2872 4.0741 4.0750 7.8072 7.8091 8.9451 8.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3088 0.4652 ( 1546 PWs) bands (ev): -17.8839 -17.8839 -10.0477 -10.0477 -4.4456 -4.4412 -4.2573 -4.2528 -3.7708 -3.7702 3.1251 3.1257 3.7322 3.7327 7.4753 7.4760 9.9648 9.9657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3088 0.6083 ( 1539 PWs) bands (ev): -17.8720 -17.8720 -10.1199 -10.1199 -4.1906 -4.1875 -4.1559 -4.1528 -4.0052 -4.0043 3.1485 3.1507 3.4865 3.4887 7.2109 7.2109 10.9779 10.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3088 0.7514 ( 1540 PWs) bands (ev): -17.8761 -17.8761 -10.0953 -10.0953 -4.3082 -4.3044 -4.1986 -4.1946 -3.8864 -3.8859 3.1251 3.1263 3.5840 3.5852 7.3060 7.3063 10.5228 10.5232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3088 0.8946 ( 1550 PWs) bands (ev): -17.8945 -17.8945 -9.9806 -9.9806 -4.6102 -4.6062 -4.2951 -4.2909 -3.6822 -3.6813 3.1757 3.1763 3.9020 3.9026 7.6735 7.6747 9.4068 9.4081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3088-0.2505 ( 1549 PWs) bands (ev): -17.9186 -17.9186 -9.8127 -9.8127 -4.9914 -4.9885 -4.2539 -4.2508 -3.6298 -3.6284 3.4537 3.4549 4.2279 4.2290 7.7041 7.7058 8.7495 8.7507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3088-0.1073 ( 1553 PWs) bands (ev): -17.9373 -17.9373 -9.6663 -9.6662 -5.2968 -5.2944 -4.0830 -4.0804 -3.7462 -3.7445 3.8813 3.8828 4.3870 4.3879 7.0778 7.0784 8.9095 8.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3088 0.0358 ( 1551 PWs) bands (ev): -17.9415 -17.9415 -9.6304 -9.6303 -5.3681 -5.3657 -3.9766 -3.9739 -3.8422 -3.8408 4.0518 4.0534 4.3709 4.3712 6.8961 6.8966 8.9775 8.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3088 0.1789 ( 1553 PWs) bands (ev): -17.9293 -17.9293 -9.7309 -9.7308 -5.1650 -5.1624 -4.1804 -4.1777 -3.6702 -3.6686 3.6622 3.6636 4.3396 4.3407 7.3872 7.3882 8.8039 8.8043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4366 0.4065 ( 1552 PWs) bands (ev): -17.8879 -17.8879 -9.8790 -9.8790 -4.7097 -4.7080 -4.5671 -4.5656 -3.6637 -3.6625 3.1794 3.1802 4.2333 4.2337 7.9311 7.9319 9.4367 9.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4366 0.5497 ( 1545 PWs) bands (ev): -17.8801 -17.8801 -10.0388 -10.0388 -4.4322 -4.4285 -4.2978 -4.2940 -3.7917 -3.7912 3.0478 3.0489 3.7522 3.7533 7.5140 7.5145 10.0431 10.0439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4366 0.6928 ( 1541 PWs) bands (ev): -17.8753 -17.8753 -10.1290 -10.1290 -4.2525 -4.2499 -4.0487 -4.0460 -3.9718 -3.9700 3.1401 3.1422 3.4219 3.4240 7.2258 7.2260 10.3990 10.3998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4366 0.8359 ( 1547 PWs) bands (ev): -17.8758 -17.8758 -10.1194 -10.1194 -4.3268 -4.3234 -4.1623 -4.1587 -3.8136 -3.8127 3.1526 3.1530 3.6143 3.6146 7.2227 7.2232 10.1520 10.1531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4366 0.9791 ( 1544 PWs) bands (ev): -17.8816 -17.8816 -10.0086 -10.0086 -4.6521 -4.6489 -4.2007 -4.1974 -3.7656 -3.7639 3.3757 3.3770 3.9901 3.9912 7.4259 7.4270 9.0535 9.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4366-0.1660 ( 1547 PWs) bands (ev): -17.8902 -17.8902 -9.8317 -9.8317 -5.0427 -5.0399 -4.1533 -4.1503 -3.8912 -3.8895 3.8528 3.8544 4.2994 4.3003 7.4774 7.4785 8.4473 8.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4366-0.0228 ( 1543 PWs) bands (ev): -17.8973 -17.8973 -9.6690 -9.6689 -5.3305 -5.3279 -4.1823 -4.1794 -3.9668 -3.9656 4.2285 4.2300 4.5227 4.5234 7.2465 7.2470 8.5410 8.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4366 0.1203 ( 1549 PWs) bands (ev): -17.8993 -17.8993 -9.6180 -9.6179 -5.3640 -5.3615 -4.4177 -4.4153 -3.8083 -3.8066 4.0112 4.0124 4.7603 4.7610 7.4830 7.4833 8.5954 8.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4366 0.2634 ( 1549 PWs) bands (ev): -17.8954 -17.8954 -9.7097 -9.7096 -5.1164 -5.1140 -4.5708 -4.5686 -3.6785 -3.6770 3.5623 3.5633 4.6342 4.6347 8.0516 8.0526 8.6861 8.6865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4580-0.1850 ( 1543 PWs) bands (ev): -17.8981 -17.8981 -9.8777 -9.8777 -4.7680 -4.7645 -4.3706 -4.3669 -3.6931 -3.6920 3.1436 3.1446 4.0150 4.0160 7.9898 7.9914 9.0287 9.0303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4580-0.0418 ( 1535 PWs) bands (ev): -17.8964 -17.8964 -10.0520 -10.0519 -4.4606 -4.4571 -4.0594 -4.0555 -3.7786 -3.7781 3.0714 3.0727 3.5098 3.5113 7.4869 7.4881 9.3928 9.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4580 0.1013 ( 1542 PWs) bands (ev): -17.8867 -17.8867 -10.1521 -10.1520 -4.2659 -4.2641 -3.9475 -3.9450 -3.8506 -3.8481 3.1677 3.1681 3.3941 3.3945 7.0261 7.0265 9.8182 9.8199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4580 0.2444 ( 1548 PWs) bands (ev): -17.8738 -17.8738 -10.1431 -10.1431 -4.3518 -4.3494 -4.0639 -4.0613 -3.8223 -3.8211 3.3295 3.3306 3.7407 3.7416 6.8555 6.8559 9.5724 9.5732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4580 0.3876 ( 1549 PWs) bands (ev): -17.8639 -17.8639 -10.0230 -10.0230 -4.6639 -4.6608 -4.1370 -4.1337 -3.9415 -3.9403 3.7511 3.7525 4.1119 4.1126 7.0052 7.0059 8.6861 8.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4580-0.7575 ( 1543 PWs) bands (ev): -17.8618 -17.8618 -9.8312 -9.8311 -5.0268 -5.0240 -4.2853 -4.2823 -4.0302 -4.0291 4.1604 4.1619 4.4408 4.4417 7.3191 7.3199 8.2778 8.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4580-0.6144 ( 1554 PWs) bands (ev): -17.8680 -17.8680 -9.6555 -9.6554 -5.2812 -5.2791 -4.5151 -4.5133 -3.9674 -3.9657 4.1803 4.1816 4.8119 4.8124 7.6834 7.6839 8.2164 8.2167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4580-0.4712 ( 1548 PWs) bands (ev): -17.8795 -17.8795 -9.5995 -9.5994 -5.3003 -5.2989 -4.6541 -4.6537 -3.8436 -3.8419 3.9152 3.9164 4.8904 4.8904 8.0278 8.0281 8.3519 8.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4580-0.3281 ( 1546 PWs) bands (ev): -17.8913 -17.8913 -9.6959 -9.6959 -5.0846 -5.0827 -4.6121 -4.6105 -3.7276 -3.7260 3.4886 3.4896 4.5689 4.5693 8.0823 8.0830 8.8375 8.8379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3302-0.1005 ( 1540 PWs) bands (ev): -17.9312 -17.9312 -9.8890 -9.8889 -4.7648 -4.7619 -4.0101 -4.0069 -3.7028 -3.7017 3.2174 3.2184 3.6571 3.6581 7.5240 7.5258 9.0183 9.0205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3302 0.0427 ( 1542 PWs) bands (ev): -17.9236 -17.9236 -10.0676 -10.0676 -4.4140 -4.4116 -3.8252 -3.8224 -3.7441 -3.7432 3.2108 3.2116 3.3699 3.3706 6.9673 6.9685 9.2575 9.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3302 0.1858 ( 1544 PWs) bands (ev): -17.8999 -17.8999 -10.1662 -10.1662 -4.2259 -4.2250 -3.8920 -3.8907 -3.7834 -3.7820 3.3629 3.3637 3.5359 3.5367 6.4643 6.4646 9.5796 9.5808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3302 0.3289 ( 1554 PWs) bands (ev): -17.8714 -17.8714 -10.1500 -10.1500 -4.3168 -4.3146 -4.0593 -4.0568 -3.8770 -3.8766 3.6681 3.6687 3.8996 3.9000 6.3544 6.3546 9.0978 9.0980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3302 0.4721 ( 1549 PWs) bands (ev): -17.8517 -17.8517 -10.0190 -10.0190 -4.6052 -4.6026 -4.2566 -4.2539 -4.0048 -4.0039 4.0073 4.0084 4.1872 4.1879 6.7192 6.7198 8.5577 8.5578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3302-0.6730 ( 1546 PWs) bands (ev): -17.8500 -17.8500 -9.8182 -9.8181 -4.9647 -4.9630 -4.4330 -4.4322 -4.0756 -4.0738 4.1123 4.1134 4.5120 4.5121 7.3407 7.3412 8.3703 8.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3302-0.5299 ( 1547 PWs) bands (ev): -17.8667 -17.8667 -9.6407 -9.6406 -5.2494 -5.2476 -4.5105 -4.5096 -4.0459 -4.0440 4.0885 4.0898 4.7000 4.7003 7.6890 7.6894 8.4790 8.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3302-0.3867 ( 1545 PWs) bands (ev): -17.8940 -17.8940 -9.5913 -9.5912 -5.3110 -5.3088 -4.4496 -4.4476 -3.9278 -3.9260 3.8833 3.8845 4.5896 4.5901 7.5442 7.5445 8.9776 8.9778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3302-0.2436 ( 1544 PWs) bands (ev): -17.9195 -17.9195 -9.6983 -9.6982 -5.1161 -5.1135 -4.2581 -4.2553 -3.7838 -3.7823 3.5063 3.5074 4.1611 4.1619 7.6165 7.6175 9.0840 9.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2024-0.0160 ( 1541 PWs) bands (ev): -17.9678 -17.9678 -9.8984 -9.8984 -4.7112 -4.7092 -3.7354 -3.7330 -3.6665 -3.6663 3.3941 3.3949 3.4642 3.4643 6.8046 6.8058 9.3299 9.3314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2024 0.1272 ( 1540 PWs) bands (ev): -17.9457 -17.9457 -10.0757 -10.0757 -4.3601 -4.3589 -3.7273 -3.7271 -3.6826 -3.6814 3.3809 3.3809 3.4906 3.4908 6.3148 6.3153 9.3256 9.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2024 0.2703 ( 1545 PWs) bands (ev): -17.9069 -17.9069 -10.1700 -10.1700 -4.1843 -4.1841 -3.9078 -3.9078 -3.7507 -3.7506 3.5209 3.5209 3.7364 3.7365 6.0346 6.0346 9.4288 9.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2024 0.4134 ( 1555 PWs) bands (ev): -17.8697 -17.8697 -10.1462 -10.1462 -4.2719 -4.2715 -4.1108 -4.1108 -3.8949 -3.8945 3.7823 3.7823 3.8427 3.8431 6.2703 6.2705 9.1104 9.1105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2024 0.5566 ( 1552 PWs) bands (ev): -17.8518 -17.8518 -10.0077 -10.0077 -4.5839 -4.5822 -4.2443 -4.2442 -4.0528 -4.0509 3.8256 3.8266 4.0633 4.0633 6.9120 6.9123 8.8268 8.8270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2024-0.5885 ( 1552 PWs) bands (ev): -17.8617 -17.8617 -9.8045 -9.8044 -4.9733 -4.9710 -4.2585 -4.2584 -4.1608 -4.1583 3.8684 3.8697 4.2788 4.2788 7.5823 7.5826 8.6150 8.6153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2024-0.4454 ( 1548 PWs) bands (ev): -17.8943 -17.8943 -9.6326 -9.6325 -5.2599 -5.2575 -4.1692 -4.1658 -4.1486 -4.1481 3.9550 3.9564 4.3299 4.3300 7.4754 7.4758 8.9614 8.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2024-0.3022 ( 1545 PWs) bands (ev): -17.9342 -17.9342 -9.5927 -9.5927 -5.3021 -5.2997 -4.0626 -4.0596 -3.9571 -3.9570 3.8694 3.8708 4.1342 4.1343 7.1663 7.1668 9.4103 9.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2024-0.1591 ( 1542 PWs) bands (ev): -17.9632 -17.9632 -9.7060 -9.7060 -5.0812 -5.0789 -3.8888 -3.8859 -3.7630 -3.7629 3.5804 3.5816 3.7702 3.7702 7.0857 7.0866 9.4385 9.4393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0746 0.0685 ( 1546 PWs) bands (ev): -17.9864 -17.9864 -9.9077 -9.9077 -4.6883 -4.6870 -3.6726 -3.6709 -3.5686 -3.5683 3.3719 3.3726 3.6490 3.6497 6.3926 6.3934 9.3908 9.3918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0746 0.2117 ( 1534 PWs) bands (ev): -17.9495 -17.9495 -10.0827 -10.0827 -4.3637 -4.3629 -3.7152 -3.7142 -3.6464 -3.6462 3.3132 3.3134 3.6862 3.6863 6.1971 6.1976 9.2328 9.2337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0746 0.3548 ( 1542 PWs) bands (ev): -17.9032 -17.9032 -10.1702 -10.1702 -4.2194 -4.2188 -3.8843 -3.8833 -3.7644 -3.7635 3.4007 3.4014 3.6384 3.6391 6.3120 6.3121 9.4740 9.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0746 0.4979 ( 1544 PWs) bands (ev): -17.8693 -17.8693 -10.1368 -10.1368 -4.3101 -4.3088 -4.0945 -4.0935 -3.8793 -3.8781 3.3935 3.3942 3.7144 3.7145 6.7356 6.7359 9.6286 9.6286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0746 0.6411 ( 1549 PWs) bands (ev): -17.8643 -17.8642 -9.9918 -9.9918 -4.6019 -4.5995 -4.2613 -4.2595 -3.9266 -3.9245 3.3591 3.3603 3.9437 3.9443 7.3844 7.3849 9.1950 9.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0746-0.5040 ( 1546 PWs) bands (ev): -17.8901 -17.8901 -9.7909 -9.7909 -4.9669 -4.9642 -4.3178 -4.3151 -3.8749 -3.8731 3.4656 3.4668 4.1474 4.1481 7.8663 7.8673 8.8070 8.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0746-0.3609 ( 1540 PWs) bands (ev): -17.9343 -17.9343 -9.6287 -9.6287 -5.2277 -5.2251 -4.2443 -4.2416 -3.7465 -3.7452 3.5894 3.5904 4.2420 4.2428 7.3753 7.3760 9.3366 9.3369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0746-0.2177 ( 1538 PWs) bands (ev): -17.9762 -17.9762 -9.5978 -9.5978 -5.2568 -5.2546 -4.0570 -4.0544 -3.6065 -3.6056 3.5678 3.5684 4.1194 4.1204 6.9411 6.9417 9.7302 9.7304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0746-0.0746 ( 1534 PWs) bands (ev): -17.9967 -17.9967 -9.7147 -9.7147 -5.0406 -5.0387 -3.8293 -3.8270 -3.5327 -3.5324 3.4768 3.4770 3.8080 3.8090 6.6848 6.6856 9.6614 9.6620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0798 0.2296 ( 1563 PWs) bands (ev): -17.9163 -17.9163 -10.1162 -10.1162 -4.4479 -4.4460 -3.7548 -3.7524 -3.7242 -3.7239 3.0771 3.0778 3.7104 3.7104 7.0847 7.0861 8.8360 8.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0798 0.3727 ( 1558 PWs) bands (ev): -17.8915 -17.8915 -10.1834 -10.1834 -4.3163 -4.3155 -3.8366 -3.8309 -3.7820 -3.7766 3.0848 3.0859 3.6040 3.6052 7.0240 7.0244 9.3109 9.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0798 0.5158 ( 1546 PWs) bands (ev): -17.8781 -17.8781 -10.1223 -10.1223 -4.3880 -4.3849 -4.0998 -4.0965 -3.7853 -3.7841 3.1979 3.1990 3.6722 3.6733 7.1940 7.1945 9.7061 9.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0798 0.6590 ( 1553 PWs) bands (ev): -17.8821 -17.8821 -9.9562 -9.9562 -4.6052 -4.6018 -4.4510 -4.4477 -3.7099 -3.7087 3.1816 3.1824 4.0684 4.0687 7.6793 7.6801 9.6007 9.6011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0798 0.8021 ( 1540 PWs) bands (ev): -17.9013 -17.9012 -9.7507 -9.7506 -4.9194 -4.9177 -4.6813 -4.6797 -3.5794 -3.5785 3.1926 3.1933 4.4814 4.4818 8.3647 8.3654 9.0844 9.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0798-0.3430 ( 1541 PWs) bands (ev): -17.9268 -17.9268 -9.6020 -9.6019 -5.1982 -5.1957 -4.6796 -4.6768 -3.4693 -3.4690 3.2426 3.2428 4.7229 4.7235 8.2037 8.2044 9.2801 9.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0798-0.1998 ( 1544 PWs) bands (ev): -17.9471 -17.9471 -9.5956 -9.5955 -5.2583 -5.2556 -4.4887 -4.4857 -3.4441 -3.4438 3.3155 3.3158 4.6230 4.6239 7.7081 7.7088 9.4092 9.4094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0798-0.0567 ( 1547 PWs) bands (ev): -17.9528 -17.9528 -9.7372 -9.7372 -5.0739 -5.0712 -4.1802 -4.1772 -3.5159 -3.5150 3.3915 3.3923 4.1915 4.1926 7.3880 7.3892 9.1055 9.1063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0798 0.0864 ( 1548 PWs) bands (ev): -17.9407 -17.9406 -9.9444 -9.9444 -4.7480 -4.7456 -3.8821 -3.8794 -3.6372 -3.6359 3.3049 3.3063 3.8228 3.8240 7.2076 7.2093 8.8000 8.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2076 0.3141 ( 1549 PWs) bands (ev): -17.8958 -17.8958 -10.1115 -10.1115 -4.4791 -4.4764 -3.9245 -3.9215 -3.7414 -3.7398 3.1516 3.1531 3.6988 3.7002 7.3370 7.3382 8.9858 8.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2076 0.4572 ( 1552 PWs) bands (ev): -17.8823 -17.8822 -10.1616 -10.1616 -4.2951 -4.2931 -3.9580 -3.9521 -3.8559 -3.8508 3.2049 3.2073 3.4150 3.4176 7.1898 7.1900 9.8256 9.8270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2076 0.6003 ( 1541 PWs) bands (ev): -17.8802 -17.8802 -10.0943 -10.0943 -4.3565 -4.3525 -4.1680 -4.1638 -3.8330 -3.8322 3.1571 3.1576 3.5820 3.5825 7.3353 7.3358 10.1422 10.1431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2076 0.7435 ( 1541 PWs) bands (ev): -17.8901 -17.8901 -9.9369 -9.9369 -4.5755 -4.5708 -4.5098 -4.5051 -3.6710 -3.6708 3.0677 3.0683 4.0476 4.0483 7.8231 7.8234 9.8188 9.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2076 0.8866 ( 1538 PWs) bands (ev): -17.9074 -17.9074 -9.7485 -9.7485 -4.9174 -4.9148 -4.6858 -4.6832 -3.5310 -3.5306 3.1450 3.1454 4.4881 4.4886 8.4325 8.4336 9.1406 9.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2076-0.2585 ( 1543 PWs) bands (ev): -17.9244 -17.9244 -9.6145 -9.6145 -5.2297 -5.2272 -4.6211 -4.6184 -3.4986 -3.4977 3.3692 3.3699 4.7464 4.7470 8.1097 8.1103 9.0463 9.0465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2076-0.1153 ( 1552 PWs) bands (ev): -17.9332 -17.9332 -9.6155 -9.6154 -5.3145 -5.3120 -4.3899 -4.3872 -3.5811 -3.5798 3.6267 3.6277 4.6480 4.6489 7.4821 7.4825 9.0186 9.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2076 0.0278 ( 1551 PWs) bands (ev): -17.9294 -17.9294 -9.7578 -9.7577 -5.1378 -5.1353 -4.0799 -4.0772 -3.7232 -3.7215 3.7034 3.7050 4.2559 4.2570 7.3036 7.3046 8.7473 8.7477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2076 0.1709 ( 1554 PWs) bands (ev): -17.9146 -17.9145 -9.9567 -9.9566 -4.8034 -4.8007 -3.8689 -3.8656 -3.8075 -3.8065 3.4079 3.4093 3.9685 3.9687 7.4446 7.4465 8.5201 8.5217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3354 0.3986 ( 1545 PWs) bands (ev): -17.8774 -17.8774 -10.0888 -10.0887 -4.4331 -4.4296 -4.1839 -4.1803 -3.7746 -3.7734 3.1989 3.1998 3.7530 3.7537 7.2858 7.2865 9.7247 9.7255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3354 0.5417 ( 1545 PWs) bands (ev): -17.8748 -17.8748 -10.1378 -10.1378 -4.2326 -4.2303 -4.0974 -4.0946 -3.9181 -3.9163 3.1513 3.1526 3.4356 3.4369 7.1908 7.1910 10.5013 10.5020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3354 0.6848 ( 1538 PWs) bands (ev): -17.8778 -17.8778 -10.0830 -10.0830 -4.3563 -4.3528 -4.1785 -4.1749 -3.8662 -3.8659 3.0681 3.0696 3.5929 3.5945 7.3769 7.3773 10.1933 10.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3354 0.8280 ( 1550 PWs) bands (ev): -17.8848 -17.8848 -9.9440 -9.9440 -4.5657 -4.5636 -4.5103 -4.5083 -3.6963 -3.6953 3.0963 3.0970 4.0517 4.0524 7.7800 7.7806 9.7079 9.7081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3354 0.9711 ( 1552 PWs) bands (ev): -17.8928 -17.8928 -9.7691 -9.7691 -4.9728 -4.9706 -4.5899 -4.5878 -3.6563 -3.6548 3.3977 3.3986 4.5058 4.5061 8.0875 8.0885 8.9224 8.9230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3354-0.1740 ( 1549 PWs) bands (ev): -17.8984 -17.8984 -9.6376 -9.6376 -5.3001 -5.2977 -4.4903 -4.4880 -3.7507 -3.7490 3.8523 3.8535 4.7566 4.7573 7.7085 7.7089 8.5858 8.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3354-0.0308 ( 1546 PWs) bands (ev): -17.8988 -17.8987 -9.6327 -9.6326 -5.3779 -5.3754 -4.2715 -4.2689 -3.9120 -3.9104 4.1982 4.1996 4.6421 4.6429 7.2613 7.2617 8.5846 8.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3354 0.1123 ( 1542 PWs) bands (ev): -17.8933 -17.8933 -9.7635 -9.7634 -5.1724 -5.1696 -4.1242 -4.1211 -3.9596 -3.9586 4.0459 4.0475 4.3765 4.3770 7.3775 7.3783 8.4460 8.4461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3354 0.2554 ( 1543 PWs) bands (ev): -17.8847 -17.8847 -9.9467 -9.9466 -4.7990 -4.7959 -4.1935 -4.1904 -3.7951 -3.7932 3.5343 3.5359 4.1216 4.1227 7.4963 7.4976 8.7286 8.7292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4632 0.4831 ( 1552 PWs) bands (ev): -17.8716 -17.8716 -10.0723 -10.0723 -4.3956 -4.3933 -4.2506 -4.2482 -3.8171 -3.8159 3.0632 3.0642 3.7220 3.7229 7.3714 7.3719 9.8643 9.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4632 0.6262 ( 1543 PWs) bands (ev): -17.8732 -17.8732 -10.1351 -10.1351 -4.2831 -4.2819 -4.0014 -3.9981 -3.9411 -3.9381 2.9524 2.9541 3.4289 3.4308 7.3037 7.3039 10.0656 10.0666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4632 0.7693 ( 1549 PWs) bands (ev): -17.8722 -17.8722 -10.0970 -10.0970 -4.3527 -4.3503 -4.1814 -4.1790 -3.8365 -3.8357 3.0112 3.0123 3.6164 3.6176 7.3462 7.3466 9.9609 9.9617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4632 0.9125 ( 1552 PWs) bands (ev): -17.8693 -17.8693 -9.9688 -9.9688 -4.6184 -4.6168 -4.4014 -4.4007 -3.8141 -3.8123 3.3397 3.3408 4.0898 4.0901 7.4625 7.4632 9.3346 9.3348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4632 1.0556 ( 1549 PWs) bands (ev): -17.8660 -17.8660 -9.7935 -9.7935 -5.0302 -5.0279 -4.4510 -4.4491 -3.9221 -3.9202 3.9115 3.9128 4.5434 4.5439 7.5644 7.5651 8.4830 8.4831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4632-0.0895 ( 1555 PWs) bands (ev): -17.8640 -17.8640 -9.6522 -9.6521 -5.3352 -5.3328 -4.3973 -4.3948 -4.0787 -4.0776 4.4722 4.4734 4.7547 4.7554 7.4103 7.4106 8.1694 8.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4632 0.0537 ( 1554 PWs) bands (ev): -17.8638 -17.8638 -9.6335 -9.6335 -5.3736 -5.3712 -4.3800 -4.3774 -4.1082 -4.1074 4.5752 4.5764 4.7508 4.7515 7.3556 7.3558 8.1726 8.1730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4632 0.1968 ( 1555 PWs) bands (ev): -17.8654 -17.8654 -9.7512 -9.7511 -5.1243 -5.1220 -4.4446 -4.4426 -3.9612 -3.9595 4.0646 4.0659 4.6262 4.6269 7.5613 7.5621 8.3317 8.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4632 0.3399 ( 1548 PWs) bands (ev): -17.8684 -17.8684 -9.9268 -9.9268 -4.7194 -4.7175 -4.4267 -4.4255 -3.8310 -3.8291 3.4676 3.4687 4.2148 4.2149 7.4939 7.4947 9.1111 9.1113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4314-0.1084 ( 1546 PWs) bands (ev): -17.8818 -17.8818 -10.0726 -10.0725 -4.4508 -4.4480 -4.0284 -4.0253 -3.8419 -3.8406 2.9226 2.9237 3.5174 3.5184 7.5706 7.5716 9.3199 9.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4314 0.0347 ( 1547 PWs) bands (ev): -17.8786 -17.8786 -10.1477 -10.1477 -4.2949 -4.2939 -3.9260 -3.9243 -3.8748 -3.8730 2.8926 2.8935 3.3986 3.3996 7.2379 7.2383 9.7347 9.7363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4314 0.1778 ( 1549 PWs) bands (ev): -17.8672 -17.8672 -10.1175 -10.1175 -4.3473 -4.3460 -4.1172 -4.1164 -3.8848 -3.8834 3.2317 3.2326 3.6834 3.6838 6.9889 6.9892 9.7161 9.7168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4314 0.3210 ( 1551 PWs) bands (ev): -17.8529 -17.8529 -9.9888 -9.9887 -4.6384 -4.6363 -4.2991 -4.2977 -4.0005 -3.9987 3.8364 3.8375 4.1726 4.1729 6.9629 6.9634 8.7557 8.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4314 0.4641 ( 1553 PWs) bands (ev): -17.8428 -17.8428 -9.8048 -9.8048 -5.0236 -5.0216 -4.4318 -4.4297 -4.1259 -4.1252 4.4612 4.4623 4.5894 4.5901 7.1718 7.1723 8.0575 8.0575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4314-0.6810 ( 1562 PWs) bands (ev): -17.8413 -17.8413 -9.6511 -9.6511 -5.2979 -5.2963 -4.5192 -4.5174 -4.1876 -4.1869 4.7193 4.7201 4.8627 4.8632 7.4351 7.4354 7.8629 7.8631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4314-0.5378 ( 1548 PWs) bands (ev): -17.8489 -17.8489 -9.6221 -9.6221 -5.3195 -5.3181 -4.5409 -4.5402 -4.1533 -4.1518 4.4983 4.4994 4.8927 4.8928 7.6579 7.6582 7.9630 7.9631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4314-0.3947 ( 1547 PWs) bands (ev): -17.8622 -17.8622 -9.7357 -9.7357 -5.0865 -5.0848 -4.4669 -4.4661 -4.0345 -4.0325 3.9551 3.9564 4.5397 4.5400 7.6610 7.6615 8.5075 8.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4314-0.2516 ( 1543 PWs) bands (ev): -17.8752 -17.8752 -9.9159 -9.9159 -4.7444 -4.7416 -4.2752 -4.2726 -3.8985 -3.8965 3.3263 3.3275 3.9831 3.9838 7.7199 7.7207 8.9711 8.9713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3036-0.0239 ( 1537 PWs) bands (ev): -17.9024 -17.9024 -10.0780 -10.0780 -4.4231 -4.4206 -3.8607 -3.8577 -3.8206 -3.8203 2.9445 2.9450 3.4071 3.4071 7.3645 7.3659 9.1864 9.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3036 0.1192 ( 1541 PWs) bands (ev): -17.8884 -17.8884 -10.1594 -10.1594 -4.2474 -4.2466 -3.9008 -3.9007 -3.8420 -3.8414 3.1390 3.1393 3.4503 3.4503 6.7931 6.7935 9.7420 9.7441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3036 0.2623 ( 1553 PWs) bands (ev): -17.8657 -17.8657 -10.1307 -10.1307 -4.3127 -4.3119 -4.1126 -4.1126 -3.9276 -3.9266 3.6820 3.6828 3.7817 3.7818 6.4924 6.4927 9.2455 9.2456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3036 0.4055 ( 1548 PWs) bands (ev): -17.8452 -17.8452 -9.9968 -9.9968 -4.6099 -4.6095 -4.3403 -4.3403 -4.0438 -4.0434 4.2307 4.2308 4.2556 4.2559 6.6144 6.6146 8.3678 8.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3036 0.5486 ( 1556 PWs) bands (ev): -17.8366 -17.8366 -9.8032 -9.8032 -4.9944 -4.9938 -4.4839 -4.4839 -4.1581 -4.1574 4.5463 4.5469 4.6236 4.6237 7.1061 7.1063 7.9938 7.9939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3036-0.5965 ( 1548 PWs) bands (ev): -17.8437 -17.8437 -9.6409 -9.6408 -5.2773 -5.2761 -4.4926 -4.4926 -4.2397 -4.2383 4.5722 4.5733 4.8009 4.8009 7.5568 7.5569 8.0114 8.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3036-0.4533 ( 1542 PWs) bands (ev): -17.8629 -17.8629 -9.6090 -9.6090 -5.3171 -5.3152 -4.3641 -4.3641 -4.2432 -4.2411 4.3274 4.3287 4.6510 4.6510 7.5308 7.5309 8.4929 8.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3036-0.3102 ( 1543 PWs) bands (ev): -17.8856 -17.8856 -9.7259 -9.7259 -5.1031 -5.1006 -4.1500 -4.1467 -4.1401 -4.1399 3.7729 3.7743 4.2098 4.2098 7.6758 7.6764 8.7850 8.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3036-0.1671 ( 1537 PWs) bands (ev): -17.9013 -17.9012 -9.9133 -9.9132 -4.7536 -4.7507 -3.9876 -3.9840 -3.9236 -3.9233 3.2003 3.2014 3.7063 3.7063 7.8250 7.8270 8.8007 8.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1758 0.0606 ( 1540 PWs) bands (ev): -17.9214 -17.9213 -10.0853 -10.0853 -4.3784 -4.3761 -3.8125 -3.8097 -3.7574 -3.7560 3.2279 3.2285 3.3615 3.3621 6.8917 6.8928 9.2976 9.2995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1758 0.2037 ( 1547 PWs) bands (ev): -17.8963 -17.8963 -10.1708 -10.1708 -4.2212 -4.2204 -3.9127 -3.9115 -3.7894 -3.7883 3.3909 3.3917 3.5808 3.5815 6.4248 6.4250 9.6005 9.6016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1758 0.3468 ( 1550 PWs) bands (ev): -17.8682 -17.8682 -10.1394 -10.1394 -4.3454 -4.3429 -4.0818 -4.0792 -3.8933 -3.8930 3.7149 3.7156 3.9398 3.9401 6.3758 6.3761 9.0060 9.0062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1758 0.4900 ( 1549 PWs) bands (ev): -17.8504 -17.8504 -9.9963 -9.9963 -4.6486 -4.6461 -4.2819 -4.2794 -4.0182 -4.0171 4.0332 4.0344 4.2263 4.2270 6.7897 6.7902 8.5206 8.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1758 0.6331 ( 1546 PWs) bands (ev): -17.8511 -17.8511 -9.7924 -9.7923 -5.0079 -5.0063 -4.4491 -4.4486 -4.0777 -4.0759 4.1152 4.1164 4.5471 4.5473 7.4174 7.4179 8.3583 8.3586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1758-0.5120 ( 1548 PWs) bands (ev): -17.8698 -17.8698 -9.6258 -9.6258 -5.2714 -5.2696 -4.5108 -4.5098 -4.0352 -4.0332 4.0753 4.0766 4.7050 4.7053 7.6767 7.6771 8.5384 8.5388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1758-0.3688 ( 1545 PWs) bands (ev): -17.8976 -17.8976 -9.5969 -9.5968 -5.2997 -5.2974 -4.4320 -4.4298 -3.9095 -3.9077 3.8418 3.8430 4.5508 4.5513 7.5392 7.5396 9.0210 9.0212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1758-0.2257 ( 1543 PWs) bands (ev): -17.9219 -17.9219 -9.7196 -9.7196 -5.0778 -5.0751 -4.2280 -4.2251 -3.7684 -3.7670 3.4593 3.4605 4.0955 4.0964 7.6303 7.6313 9.0676 9.0684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1758-0.0826 ( 1540 PWs) bands (ev): -17.9314 -17.9313 -9.9137 -9.9136 -4.7175 -4.7147 -3.9810 -3.9778 -3.7008 -3.6999 3.1998 3.2009 3.6043 3.6053 7.4712 7.4731 9.0344 9.0366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0480 0.1451 ( 1550 PWs) bands (ev): -17.9271 -17.9271 -10.1010 -10.1010 -4.3910 -4.3891 -3.7736 -3.7704 -3.7106 -3.7083 3.2137 3.2148 3.5681 3.5692 6.7663 6.7673 9.1233 9.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0480 0.2882 ( 1552 PWs) bands (ev): -17.8975 -17.8975 -10.1836 -10.1836 -4.2770 -4.2766 -3.8391 -3.8386 -3.7605 -3.7601 3.2211 3.2214 3.7118 3.7119 6.5960 6.5963 9.2922 9.2937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0480 0.4313 ( 1555 PWs) bands (ev): -17.8732 -17.8731 -10.1403 -10.1403 -4.3984 -4.3958 -4.0213 -4.0185 -3.8430 -3.8418 3.4209 3.4221 3.8353 3.8362 6.7806 6.7810 9.2455 9.2460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0480 0.5745 ( 1545 PWs) bands (ev): -17.8655 -17.8655 -9.9827 -9.9826 -4.6551 -4.6524 -4.3266 -4.3243 -3.8576 -3.8557 3.5264 3.5275 4.1322 4.1326 7.2709 7.2716 9.0766 9.0768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0480 0.7176 ( 1553 PWs) bands (ev): -17.8779 -17.8779 -9.7717 -9.7717 -4.9742 -4.9728 -4.5723 -4.5720 -3.7937 -3.7919 3.5459 3.5470 4.4951 4.4953 7.9094 7.9101 8.8256 8.8259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0480-0.4275 ( 1540 PWs) bands (ev): -17.9042 -17.9042 -9.6089 -9.6089 -5.2267 -5.2246 -4.6353 -4.6332 -3.6777 -3.6764 3.5201 3.5210 4.6981 4.6986 7.9634 7.9638 9.0246 9.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0480-0.2843 ( 1544 PWs) bands (ev): -17.9324 -17.9324 -9.5893 -9.5892 -5.2599 -5.2574 -4.5065 -4.5037 -3.5692 -3.5683 3.4052 3.4058 4.5773 4.5780 7.6820 7.6825 9.4008 9.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0480-0.1412 ( 1536 PWs) bands (ev): -17.9497 -17.9497 -9.7212 -9.7211 -5.0506 -5.0478 -4.2400 -4.2368 -3.5335 -3.5332 3.2968 3.2972 4.1276 4.1286 7.5215 7.5227 9.2568 9.2579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0480 0.0019 ( 1546 PWs) bands (ev): -17.9477 -17.9477 -9.9239 -9.9239 -4.7051 -4.7024 -3.9474 -3.9443 -3.5965 -3.5962 3.3039 3.3044 3.6372 3.6382 7.1736 7.1751 9.1074 9.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1064-0.3061 ( 1552 PWs) bands (ev): -17.8911 -17.8911 -10.1949 -10.1949 -4.3448 -4.3448 -3.7816 -3.7816 -3.7608 -3.7608 2.9746 2.9746 3.6703 3.6703 7.1625 7.1625 9.0915 9.0915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1064-0.1630 ( 1547 PWs) bands (ev): -17.8948 -17.8948 -10.1284 -10.1284 -4.4519 -4.4495 -3.8944 -3.8914 -3.7482 -3.7465 3.1211 3.1224 3.6877 3.6889 7.3013 7.3024 8.9998 9.0010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1064-0.0198 ( 1554 PWs) bands (ev): -17.9040 -17.9040 -9.9531 -9.9531 -4.7219 -4.7186 -4.2022 -4.1986 -3.6630 -3.6617 3.2832 3.2843 3.9502 3.9513 7.6818 7.6836 8.9424 8.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1064 0.1233 ( 1545 PWs) bands (ev): -17.9136 -17.9136 -9.7388 -9.7387 -5.0107 -5.0077 -4.5633 -4.5602 -3.5403 -3.5394 3.2603 3.2609 4.4744 4.4751 8.2338 8.2356 8.9595 8.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1064 0.2664 ( 1535 PWs) bands (ev): -17.9196 -17.9196 -9.5878 -9.5878 -5.1858 -5.1845 -4.8072 -4.8059 -3.4509 -3.4506 3.2233 3.2236 4.8577 4.8579 8.6271 8.6275 9.1227 9.1229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0214-0.2216 ( 1558 PWs) bands (ev): -17.8890 -17.8890 -10.1827 -10.1827 -4.3145 -4.3135 -3.8604 -3.8557 -3.7857 -3.7814 3.1020 3.1032 3.5946 3.5960 7.0295 7.0297 9.3808 9.3822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0214-0.0785 ( 1549 PWs) bands (ev): -17.8999 -17.8999 -10.1033 -10.1033 -4.4049 -4.4019 -3.9576 -3.9540 -3.7699 -3.7684 3.2339 3.2357 3.4537 3.4556 7.2663 7.2674 9.3497 9.3515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0214 0.0647 ( 1547 PWs) bands (ev): -17.9099 -17.9099 -9.9290 -9.9290 -4.6867 -4.6828 -4.2733 -4.2691 -3.6343 -3.6340 3.1539 3.1542 3.8815 3.8823 7.7880 7.7898 9.1927 9.1947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0214 0.2078 ( 1539 PWs) bands (ev): -17.9142 -17.9142 -9.7269 -9.7269 -4.9848 -4.9816 -4.6129 -4.6097 -3.5314 -3.5311 3.1661 3.1665 4.4507 4.4513 8.3514 8.3531 9.0342 9.0359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0214 0.3509 ( 1534 PWs) bands (ev): -17.9113 -17.9113 -9.5912 -9.5912 -5.1991 -5.1982 -4.7875 -4.7868 -3.5268 -3.5259 3.3323 3.3329 4.8486 4.8487 8.4870 8.4872 8.9829 8.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0214-0.7941 ( 1544 PWs) bands (ev): -17.9028 -17.9028 -9.6047 -9.6047 -5.2437 -5.2420 -4.7120 -4.7106 -3.6137 -3.6124 3.5360 3.5369 4.8617 4.8619 8.3818 8.3822 8.5888 8.5889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0214-0.6510 ( 1550 PWs) bands (ev): -17.8923 -17.8923 -9.7642 -9.7641 -5.0732 -5.0705 -4.4425 -4.4399 -3.7351 -3.7334 3.6425 3.6438 4.5048 4.5055 7.8168 7.8179 8.6428 8.6432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0214-0.5079 ( 1546 PWs) bands (ev): -17.8843 -17.8843 -9.9761 -9.9761 -4.7671 -4.7640 -4.1064 -4.1033 -3.8278 -3.8260 3.5410 3.5426 4.0688 4.0699 7.4191 7.4204 8.6669 8.6675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0214-0.3647 ( 1552 PWs) bands (ev): -17.8828 -17.8828 -10.1363 -10.1363 -4.4697 -4.4672 -3.8875 -3.8845 -3.8261 -3.8254 3.2332 3.2342 3.8193 3.8195 7.1162 7.1169 8.9864 8.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1492-0.1371 ( 1539 PWs) bands (ev): -17.8836 -17.8836 -10.1607 -10.1607 -4.2559 -4.2545 -3.9845 -3.9824 -3.8277 -3.8260 3.1836 3.1838 3.4624 3.4626 6.9520 6.9523 9.9166 9.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1492 0.0060 ( 1537 PWs) bands (ev): -17.8946 -17.8946 -10.0858 -10.0858 -4.3953 -4.3921 -3.9943 -3.9907 -3.8151 -3.8146 3.0954 3.0969 3.4253 3.4268 7.3532 7.3542 9.4969 9.4988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1492 0.1492 ( 1543 PWs) bands (ev): -17.8985 -17.8985 -9.9251 -9.9251 -4.6876 -4.6839 -4.2911 -4.2872 -3.7035 -3.7025 3.0971 3.0981 3.8732 3.8743 7.8861 7.8878 9.1045 9.1063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1492 0.2923 ( 1551 PWs) bands (ev): -17.8936 -17.8936 -9.7372 -9.7372 -5.0090 -5.0066 -4.5685 -4.5662 -3.7087 -3.7072 3.3843 3.3853 4.4415 4.4422 8.0991 8.1000 8.8918 8.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1492 0.4354 ( 1549 PWs) bands (ev): -17.8826 -17.8826 -9.6106 -9.6106 -5.2645 -5.2632 -4.6627 -4.6627 -3.8110 -3.8093 3.8159 3.8171 4.8450 4.8450 8.0339 8.0343 8.4939 8.4942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1492-0.7096 ( 1552 PWs) bands (ev): -17.8706 -17.8706 -9.6271 -9.6270 -5.3109 -5.3090 -4.5630 -4.5616 -3.9395 -3.9378 4.1373 4.1386 4.8685 4.8688 7.7988 7.7992 8.2038 8.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1492-0.5665 ( 1545 PWs) bands (ev): -17.8626 -17.8626 -9.7814 -9.7814 -5.1067 -5.1041 -4.3435 -4.3408 -4.0244 -4.0230 4.1998 4.2013 4.5419 4.5428 7.4007 7.4014 8.2495 8.2495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1492-0.4233 ( 1548 PWs) bands (ev): -17.8626 -17.8626 -9.9792 -9.9791 -4.7560 -4.7529 -4.1594 -4.1559 -3.9788 -3.9781 3.8740 3.8753 4.1915 4.1919 7.0778 7.0786 8.5332 8.5333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1492-0.2802 ( 1552 PWs) bands (ev): -17.8708 -17.8708 -10.1228 -10.1228 -4.4167 -4.4139 -4.0829 -4.0801 -3.8411 -3.8397 3.4155 3.4167 3.8393 3.8402 6.8658 6.8662 9.3221 9.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2770-0.0526 ( 1544 PWs) bands (ev): -17.8776 -17.8776 -10.1498 -10.1498 -4.2888 -4.2881 -3.9447 -3.9438 -3.8676 -3.8666 2.9157 2.9166 3.4144 3.4153 7.1979 7.1983 9.7859 9.7876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2770 0.0905 ( 1545 PWs) bands (ev): -17.8820 -17.8820 -10.0872 -10.0872 -4.4222 -4.4195 -4.0015 -3.9986 -3.8442 -3.8430 2.8976 2.8987 3.4796 3.4807 7.5332 7.5341 9.3679 9.3691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2770 0.2337 ( 1546 PWs) bands (ev): -17.8765 -17.8765 -9.9383 -9.9383 -4.7028 -4.6998 -4.2445 -4.2417 -3.8852 -3.8833 3.2584 3.2596 3.9138 3.9146 7.7177 7.7185 9.0153 9.0156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2770 0.3768 ( 1545 PWs) bands (ev): -17.8640 -17.8639 -9.7566 -9.7566 -5.0459 -5.0440 -4.4493 -4.4483 -4.0165 -4.0145 3.8742 3.8755 4.4756 4.4759 7.6685 7.6690 8.5771 8.5774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2770 0.5199 ( 1547 PWs) bands (ev): -17.8503 -17.8503 -9.6294 -9.6294 -5.3024 -5.3010 -4.5376 -4.5370 -4.1422 -4.1406 4.4455 4.4466 4.8679 4.8680 7.6592 7.6595 8.0175 8.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2770-0.6251 ( 1561 PWs) bands (ev): -17.8418 -17.8418 -9.6392 -9.6392 -5.3162 -5.3146 -4.5260 -4.5244 -4.1888 -4.1881 4.7115 4.7123 4.8884 4.8889 7.4691 7.4694 7.8592 7.8594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2770-0.4820 ( 1555 PWs) bands (ev): -17.8421 -17.8421 -9.7818 -9.7818 -5.0677 -5.0658 -4.4455 -4.4434 -4.1380 -4.1375 4.5273 4.5283 4.6242 4.6250 7.2062 7.2067 8.0072 8.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2770-0.3388 ( 1548 PWs) bands (ev): -17.8513 -17.8513 -9.9674 -9.9674 -4.6860 -4.6839 -4.3179 -4.3163 -4.0176 -4.0158 3.9193 3.9204 4.2343 4.2346 6.9778 6.9784 8.6439 8.6440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2770-0.1957 ( 1549 PWs) bands (ev): -17.8654 -17.8654 -10.1063 -10.1063 -4.3712 -4.3697 -4.1431 -4.1425 -3.8954 -3.8938 3.2967 3.2976 3.7390 3.7393 6.9719 6.9723 9.6090 9.6094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6176-0.6441 ( 1544 PWs) bands (ev): -17.8749 -17.8749 -10.1486 -10.1486 -4.3230 -4.3230 -3.8886 -3.8886 -3.8797 -3.8797 2.7546 2.7546 3.3767 3.3767 7.3993 7.3993 9.6003 9.6003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6176-0.5010 ( 1549 PWs) bands (ev): -17.8698 -17.8698 -10.0960 -10.0960 -4.4213 -4.4190 -3.9793 -3.9788 -3.9534 -3.9514 3.0039 3.0047 3.5686 3.5686 7.3566 7.3569 9.4729 9.4733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6176-0.3578 ( 1546 PWs) bands (ev): -17.8570 -17.8570 -9.9535 -9.9535 -4.6936 -4.6913 -4.2052 -4.2050 -4.0870 -4.0845 3.6451 3.6463 4.0462 4.0462 7.2875 7.2878 8.8991 8.8995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6176-0.2147 ( 1553 PWs) bands (ev): -17.8426 -17.8426 -9.7722 -9.7722 -5.0441 -5.0428 -4.4388 -4.4388 -4.1845 -4.1831 4.3735 4.3745 4.5826 4.5826 7.3260 7.3262 8.1638 8.1640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6176-0.0716 ( 1561 PWs) bands (ev): -17.8334 -17.8334 -9.6391 -9.6391 -5.2934 -5.2930 -4.5802 -4.5802 -4.2256 -4.2252 4.8131 4.8135 4.9342 4.9342 7.4550 7.4552 7.7459 7.7459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0971 ev ! total energy = -33.97993055 Ry Harris-Foulkes estimate = -33.97993055 Ry estimated scf accuracy < 7.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -19.24125395 Ry hartree contribution = 12.57373405 Ry xc contribution = -10.76242576 Ry ewald contribution = -16.54998490 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file HCN.save init_run : 3.99s CPU 2.21s WALL ( 1 calls) electrons : 101.73s CPU 54.47s WALL ( 1 calls) Called by init_run: wfcinit : 3.54s CPU 1.95s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 89.96s CPU 48.03s WALL ( 8 calls) sum_band : 11.45s CPU 6.24s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.04s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.05s CPU 0.03s WALL ( 9 calls) newd : 0.08s CPU 0.04s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.17s WALL ( 4930 calls) cegterg : 88.84s CPU 47.46s WALL ( 2320 calls) Called by sum_band: sum_band:bec : 1.08s CPU 0.55s WALL ( 2320 calls) addusdens : 0.05s CPU 0.02s WALL ( 8 calls) Called by *egterg: h_psi : 48.55s CPU 26.43s WALL ( 7685 calls) s_psi : 0.75s CPU 0.40s WALL ( 7685 calls) g_psi : 0.06s CPU 0.04s WALL ( 5075 calls) cdiaghg : 35.94s CPU 18.71s WALL ( 7395 calls) cegterg:over : 1.72s CPU 1.00s WALL ( 5075 calls) cegterg:upda : 1.95s CPU 0.94s WALL ( 5075 calls) cegterg:last : 0.76s CPU 0.41s WALL ( 2320 calls) cdiaghg:chol : 1.97s CPU 1.04s WALL ( 7395 calls) cdiaghg:inve : 0.46s CPU 0.24s WALL ( 7395 calls) cdiaghg:para : 2.49s CPU 1.37s WALL ( 14790 calls) Called by h_psi: h_psi:vloc : 46.16s CPU 25.13s WALL ( 7685 calls) h_psi:vnl : 2.29s CPU 1.26s WALL ( 7685 calls) add_vuspsi : 0.88s CPU 0.52s WALL ( 7685 calls) General routines calbec : 1.81s CPU 0.94s WALL ( 10005 calls) fft : 0.19s CPU 0.10s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 51.26s CPU 27.91s WALL ( 514772 calls) interpolate : 0.04s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 32.58s CPU 17.92s WALL ( 515103 calls) PWSCF : 1m50.16s CPU 1m 7.01s WALL This run was terminated on: 15:41:57 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=