Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:34:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 k-point group (pool) 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 95 95 30 1975 1975 357 Max 96 96 31 1977 1977 359 Sum 3421 3421 1091 71129 71129 12885 bravais-lattice index = 14 lattice parameter (alat) = 11.4114 a.u. unit-cell volume = 503.7735 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 11.411398 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.866688 celldm(5)= -0.730035 celldm(6)= 0.596722 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.596722 0.802448 0.000000 ) a(3) = ( -0.730035 -0.537181 0.422476 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.743628 0.782463 ) b(2) = ( 0.000000 1.246187 1.584535 ) b(3) = ( 0.000000 0.000000 2.366999 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 2 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 Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 244 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020833 k( 2) = ( 0.0000000 0.0000000 0.2366999), wk = 0.0041667 k( 3) = ( 0.0000000 0.0000000 0.4733998), wk = 0.0041667 k( 4) = ( 0.0000000 0.0000000 0.7100996), wk = 0.0041667 k( 5) = ( 0.0000000 0.0000000 0.9467995), wk = 0.0041667 k( 6) = ( 0.0000000 0.0000000 -1.1834994), wk = 0.0020833 k( 7) = ( 0.0000000 0.1557734 0.1980669), wk = 0.0041667 k( 8) = ( 0.0000000 0.1557734 0.4347668), wk = 0.0041667 k( 9) = ( 0.0000000 0.1557734 0.6714667), wk = 0.0041667 k( 10) = ( 0.0000000 0.1557734 0.9081666), wk = 0.0041667 k( 11) = ( 0.0000000 0.1557734 1.1448664), wk = 0.0041667 k( 12) = ( 0.0000000 0.1557734 -0.9854325), wk = 0.0041667 k( 13) = ( 0.0000000 0.1557734 -0.7487326), wk = 0.0041667 k( 14) = ( 0.0000000 0.1557734 -0.5120327), wk = 0.0041667 k( 15) = ( 0.0000000 0.1557734 -0.2753328), wk = 0.0041667 k( 16) = ( 0.0000000 0.1557734 -0.0386330), wk = 0.0041667 k( 17) = ( 0.0000000 0.3115468 0.3961338), wk = 0.0041667 k( 18) = ( 0.0000000 0.3115468 0.6328337), wk = 0.0041667 k( 19) = ( 0.0000000 0.3115468 0.8695336), wk = 0.0041667 k( 20) = ( 0.0000000 0.3115468 1.1062335), wk = 0.0041667 k( 21) = ( 0.0000000 0.3115468 1.3429334), wk = 0.0041667 k( 22) = ( 0.0000000 0.3115468 -0.7873655), wk = 0.0041667 k( 23) = ( 0.0000000 0.3115468 -0.5506657), wk = 0.0041667 k( 24) = ( 0.0000000 0.3115468 -0.3139658), wk = 0.0041667 k( 25) = ( 0.0000000 0.3115468 -0.0772659), wk = 0.0041667 k( 26) = ( 0.0000000 0.3115468 0.1594340), wk = 0.0041667 k( 27) = ( 0.0000000 0.4673202 0.5942008), wk = 0.0041667 k( 28) = ( 0.0000000 0.4673202 0.8309007), wk = 0.0041667 k( 29) = ( 0.0000000 0.4673202 1.0676005), wk = 0.0041667 k( 30) = ( 0.0000000 0.4673202 1.3043004), wk = 0.0041667 k( 31) = ( 0.0000000 0.4673202 1.5410003), wk = 0.0041667 k( 32) = ( 0.0000000 0.4673202 -0.5892986), wk = 0.0041667 k( 33) = ( 0.0000000 0.4673202 -0.3525987), wk = 0.0041667 k( 34) = ( 0.0000000 0.4673202 -0.1158989), wk = 0.0041667 k( 35) = ( 0.0000000 0.4673202 0.1208010), wk = 0.0041667 k( 36) = ( 0.0000000 0.4673202 0.3575009), wk = 0.0041667 k( 37) = ( 0.0000000 -0.6230936 -0.7922677), wk = 0.0020833 k( 38) = ( 0.0000000 -0.6230936 -0.5555678), wk = 0.0041667 k( 39) = ( 0.0000000 -0.6230936 -0.3188679), wk = 0.0041667 k( 40) = ( 0.0000000 -0.6230936 -0.0821681), wk = 0.0041667 k( 41) = ( 0.0000000 -0.6230936 0.1545318), wk = 0.0041667 k( 42) = ( 0.0000000 -0.6230936 -1.9757671), wk = 0.0020833 k( 43) = ( 0.1666667 -0.1239380 0.1304106), wk = 0.0041667 k( 44) = ( 0.1666667 -0.1239380 0.3671104), wk = 0.0041667 k( 45) = ( 0.1666667 -0.1239380 0.6038103), wk = 0.0041667 k( 46) = ( 0.1666667 -0.1239380 0.8405102), wk = 0.0041667 k( 47) = ( 0.1666667 -0.1239380 1.0772101), wk = 0.0041667 k( 48) = ( 0.1666667 -0.1239380 -1.0530888), wk = 0.0041667 k( 49) = ( 0.1666667 -0.1239380 -0.8163889), wk = 0.0041667 k( 50) = ( 0.1666667 -0.1239380 -0.5796891), wk = 0.0041667 k( 51) = ( 0.1666667 -0.1239380 -0.3429892), wk = 0.0041667 k( 52) = ( 0.1666667 -0.1239380 -0.1062893), wk = 0.0041667 k( 53) = ( 0.1666667 0.0318354 0.3284775), wk = 0.0041667 k( 54) = ( 0.1666667 0.0318354 0.5651774), wk = 0.0041667 k( 55) = ( 0.1666667 0.0318354 0.8018772), wk = 0.0041667 k( 56) = ( 0.1666667 0.0318354 1.0385771), wk = 0.0041667 k( 57) = ( 0.1666667 0.0318354 1.2752770), wk = 0.0041667 k( 58) = ( 0.1666667 0.0318354 -0.8550219), wk = 0.0041667 k( 59) = ( 0.1666667 0.0318354 -0.6183220), wk = 0.0041667 k( 60) = ( 0.1666667 0.0318354 -0.3816221), wk = 0.0041667 k( 61) = ( 0.1666667 0.0318354 -0.1449223), wk = 0.0041667 k( 62) = ( 0.1666667 0.0318354 0.0917776), wk = 0.0041667 k( 63) = ( 0.1666667 0.1876088 0.5265444), wk = 0.0041667 k( 64) = ( 0.1666667 0.1876088 0.7632443), wk = 0.0041667 k( 65) = ( 0.1666667 0.1876088 0.9999442), wk = 0.0041667 k( 66) = ( 0.1666667 0.1876088 1.2366440), wk = 0.0041667 k( 67) = ( 0.1666667 0.1876088 1.4733439), wk = 0.0041667 k( 68) = ( 0.1666667 0.1876088 -0.6569550), wk = 0.0041667 k( 69) = ( 0.1666667 0.1876088 -0.4202551), wk = 0.0041667 k( 70) = ( 0.1666667 0.1876088 -0.1835552), wk = 0.0041667 k( 71) = ( 0.1666667 0.1876088 0.0531447), wk = 0.0041667 k( 72) = ( 0.1666667 0.1876088 0.2898445), wk = 0.0041667 k( 73) = ( 0.1666667 0.3433822 0.7246113), wk = 0.0041667 k( 74) = ( 0.1666667 0.3433822 0.9613112), wk = 0.0041667 k( 75) = ( 0.1666667 0.3433822 1.1980111), wk = 0.0041667 k( 76) = ( 0.1666667 0.3433822 1.4347110), wk = 0.0041667 k( 77) = ( 0.1666667 0.3433822 1.6714108), wk = 0.0041667 k( 78) = ( 0.1666667 0.3433822 -0.4588880), wk = 0.0041667 k( 79) = ( 0.1666667 0.3433822 -0.2221882), wk = 0.0041667 k( 80) = ( 0.1666667 0.3433822 0.0145117), wk = 0.0041667 k( 81) = ( 0.1666667 0.3433822 0.2512116), wk = 0.0041667 k( 82) = ( 0.1666667 0.3433822 0.4879115), wk = 0.0041667 k( 83) = ( 0.1666667 -0.7470315 -0.6618571), wk = 0.0041667 k( 84) = ( 0.1666667 -0.7470315 -0.4251573), wk = 0.0041667 k( 85) = ( 0.1666667 -0.7470315 -0.1884574), wk = 0.0041667 k( 86) = ( 0.1666667 -0.7470315 0.0482425), wk = 0.0041667 k( 87) = ( 0.1666667 -0.7470315 0.2849424), wk = 0.0041667 k( 88) = ( 0.1666667 -0.7470315 -1.8453565), wk = 0.0041667 k( 89) = ( 0.1666667 -0.7470315 -1.6086566), wk = 0.0041667 k( 90) = ( 0.1666667 -0.7470315 -1.3719568), wk = 0.0041667 k( 91) = ( 0.1666667 -0.7470315 -1.1352569), wk = 0.0041667 k( 92) = ( 0.1666667 -0.7470315 -0.8985570), wk = 0.0041667 k( 93) = ( 0.1666667 -0.5912581 -0.4637902), wk = 0.0041667 k( 94) = ( 0.1666667 -0.5912581 -0.2270903), wk = 0.0041667 k( 95) = ( 0.1666667 -0.5912581 0.0096095), wk = 0.0041667 k( 96) = ( 0.1666667 -0.5912581 0.2463094), wk = 0.0041667 k( 97) = ( 0.1666667 -0.5912581 0.4830093), wk = 0.0041667 k( 98) = ( 0.1666667 -0.5912581 -1.6472896), wk = 0.0041667 k( 99) = ( 0.1666667 -0.5912581 -1.4105897), wk = 0.0041667 k( 100) = ( 0.1666667 -0.5912581 -1.1738898), wk = 0.0041667 k( 101) = ( 0.1666667 -0.5912581 -0.9371900), wk = 0.0041667 k( 102) = ( 0.1666667 -0.5912581 -0.7004901), wk = 0.0041667 k( 103) = ( 0.1666667 -0.4354848 -0.2657233), wk = 0.0041667 k( 104) = ( 0.1666667 -0.4354848 -0.0290234), wk = 0.0041667 k( 105) = ( 0.1666667 -0.4354848 0.2076765), wk = 0.0041667 k( 106) = ( 0.1666667 -0.4354848 0.4443763), wk = 0.0041667 k( 107) = ( 0.1666667 -0.4354848 0.6810762), wk = 0.0041667 k( 108) = ( 0.1666667 -0.4354848 -1.4492227), wk = 0.0041667 k( 109) = ( 0.1666667 -0.4354848 -1.2125228), wk = 0.0041667 k( 110) = ( 0.1666667 -0.4354848 -0.9758229), wk = 0.0041667 k( 111) = ( 0.1666667 -0.4354848 -0.7391230), wk = 0.0041667 k( 112) = ( 0.1666667 -0.4354848 -0.5024232), wk = 0.0041667 k( 113) = ( 0.1666667 -0.2797114 -0.0676564), wk = 0.0041667 k( 114) = ( 0.1666667 -0.2797114 0.1690435), wk = 0.0041667 k( 115) = ( 0.1666667 -0.2797114 0.4057434), wk = 0.0041667 k( 116) = ( 0.1666667 -0.2797114 0.6424433), wk = 0.0041667 k( 117) = ( 0.1666667 -0.2797114 0.8791431), wk = 0.0041667 k( 118) = ( 0.1666667 -0.2797114 -1.2511557), wk = 0.0041667 k( 119) = ( 0.1666667 -0.2797114 -1.0144559), wk = 0.0041667 k( 120) = ( 0.1666667 -0.2797114 -0.7777560), wk = 0.0041667 k( 121) = ( 0.1666667 -0.2797114 -0.5410561), wk = 0.0041667 k( 122) = ( 0.1666667 -0.2797114 -0.3043562), wk = 0.0041667 k( 123) = ( 0.3333333 -0.2478759 0.2608211), wk = 0.0041667 k( 124) = ( 0.3333333 -0.2478759 0.4975210), wk = 0.0041667 k( 125) = ( 0.3333333 -0.2478759 0.7342209), wk = 0.0041667 k( 126) = ( 0.3333333 -0.2478759 0.9709208), wk = 0.0041667 k( 127) = ( 0.3333333 -0.2478759 1.2076206), wk = 0.0041667 k( 128) = ( 0.3333333 -0.2478759 -0.9226783), wk = 0.0041667 k( 129) = ( 0.3333333 -0.2478759 -0.6859784), wk = 0.0041667 k( 130) = ( 0.3333333 -0.2478759 -0.4492785), wk = 0.0041667 k( 131) = ( 0.3333333 -0.2478759 -0.2125786), wk = 0.0041667 k( 132) = ( 0.3333333 -0.2478759 0.0241212), wk = 0.0041667 k( 133) = ( 0.3333333 -0.0921026 0.4588880), wk = 0.0041667 k( 134) = ( 0.3333333 -0.0921026 0.6955879), wk = 0.0041667 k( 135) = ( 0.3333333 -0.0921026 0.9322878), wk = 0.0041667 k( 136) = ( 0.3333333 -0.0921026 1.1689877), wk = 0.0041667 k( 137) = ( 0.3333333 -0.0921026 1.4056876), wk = 0.0041667 k( 138) = ( 0.3333333 -0.0921026 -0.7246113), wk = 0.0041667 k( 139) = ( 0.3333333 -0.0921026 -0.4879115), wk = 0.0041667 k( 140) = ( 0.3333333 -0.0921026 -0.2512116), wk = 0.0041667 k( 141) = ( 0.3333333 -0.0921026 -0.0145117), wk = 0.0041667 k( 142) = ( 0.3333333 -0.0921026 0.2221882), wk = 0.0041667 k( 143) = ( 0.3333333 0.0636708 0.6569550), wk = 0.0041667 k( 144) = ( 0.3333333 0.0636708 0.8936548), wk = 0.0041667 k( 145) = ( 0.3333333 0.0636708 1.1303547), wk = 0.0041667 k( 146) = ( 0.3333333 0.0636708 1.3670546), wk = 0.0041667 k( 147) = ( 0.3333333 0.0636708 1.6037545), wk = 0.0041667 k( 148) = ( 0.3333333 0.0636708 -0.5265444), wk = 0.0041667 k( 149) = ( 0.3333333 0.0636708 -0.2898445), wk = 0.0041667 k( 150) = ( 0.3333333 0.0636708 -0.0531447), wk = 0.0041667 k( 151) = ( 0.3333333 0.0636708 0.1835552), wk = 0.0041667 k( 152) = ( 0.3333333 0.0636708 0.4202551), wk = 0.0041667 k( 153) = ( 0.3333333 0.2194442 0.8550219), wk = 0.0041667 k( 154) = ( 0.3333333 0.2194442 1.0917218), wk = 0.0041667 k( 155) = ( 0.3333333 0.2194442 1.3284217), wk = 0.0041667 k( 156) = ( 0.3333333 0.2194442 1.5651215), wk = 0.0041667 k( 157) = ( 0.3333333 0.2194442 1.8018214), wk = 0.0041667 k( 158) = ( 0.3333333 0.2194442 -0.3284775), wk = 0.0041667 k( 159) = ( 0.3333333 0.2194442 -0.0917776), wk = 0.0041667 k( 160) = ( 0.3333333 0.2194442 0.1449223), wk = 0.0041667 k( 161) = ( 0.3333333 0.2194442 0.3816221), wk = 0.0041667 k( 162) = ( 0.3333333 0.2194442 0.6183220), wk = 0.0041667 k( 163) = ( 0.3333333 -0.8709695 -0.5314466), wk = 0.0041667 k( 164) = ( 0.3333333 -0.8709695 -0.2947467), wk = 0.0041667 k( 165) = ( 0.3333333 -0.8709695 -0.0580468), wk = 0.0041667 k( 166) = ( 0.3333333 -0.8709695 0.1786531), wk = 0.0041667 k( 167) = ( 0.3333333 -0.8709695 0.4153529), wk = 0.0041667 k( 168) = ( 0.3333333 -0.8709695 -1.7149460), wk = 0.0041667 k( 169) = ( 0.3333333 -0.8709695 -1.4782461), wk = 0.0041667 k( 170) = ( 0.3333333 -0.8709695 -1.2415462), wk = 0.0041667 k( 171) = ( 0.3333333 -0.8709695 -1.0048463), wk = 0.0041667 k( 172) = ( 0.3333333 -0.8709695 -0.7681465), wk = 0.0041667 k( 173) = ( 0.3333333 -0.7151961 -0.3333797), wk = 0.0041667 k( 174) = ( 0.3333333 -0.7151961 -0.0966798), wk = 0.0041667 k( 175) = ( 0.3333333 -0.7151961 0.1400201), wk = 0.0041667 k( 176) = ( 0.3333333 -0.7151961 0.3767200), wk = 0.0041667 k( 177) = ( 0.3333333 -0.7151961 0.6134199), wk = 0.0041667 k( 178) = ( 0.3333333 -0.7151961 -1.5168790), wk = 0.0041667 k( 179) = ( 0.3333333 -0.7151961 -1.2801792), wk = 0.0041667 k( 180) = ( 0.3333333 -0.7151961 -1.0434793), wk = 0.0041667 k( 181) = ( 0.3333333 -0.7151961 -0.8067794), wk = 0.0041667 k( 182) = ( 0.3333333 -0.7151961 -0.5700795), wk = 0.0041667 k( 183) = ( 0.3333333 -0.5594227 -0.1353127), wk = 0.0041667 k( 184) = ( 0.3333333 -0.5594227 0.1013872), wk = 0.0041667 k( 185) = ( 0.3333333 -0.5594227 0.3380870), wk = 0.0041667 k( 186) = ( 0.3333333 -0.5594227 0.5747869), wk = 0.0041667 k( 187) = ( 0.3333333 -0.5594227 0.8114868), wk = 0.0041667 k( 188) = ( 0.3333333 -0.5594227 -1.3188121), wk = 0.0041667 k( 189) = ( 0.3333333 -0.5594227 -1.0821122), wk = 0.0041667 k( 190) = ( 0.3333333 -0.5594227 -0.8454124), wk = 0.0041667 k( 191) = ( 0.3333333 -0.5594227 -0.6087125), wk = 0.0041667 k( 192) = ( 0.3333333 -0.5594227 -0.3720126), wk = 0.0041667 k( 193) = ( 0.3333333 -0.4036493 0.0627542), wk = 0.0041667 k( 194) = ( 0.3333333 -0.4036493 0.2994541), wk = 0.0041667 k( 195) = ( 0.3333333 -0.4036493 0.5361540), wk = 0.0041667 k( 196) = ( 0.3333333 -0.4036493 0.7728538), wk = 0.0041667 k( 197) = ( 0.3333333 -0.4036493 1.0095537), wk = 0.0041667 k( 198) = ( 0.3333333 -0.4036493 -1.1207452), wk = 0.0041667 k( 199) = ( 0.3333333 -0.4036493 -0.8840453), wk = 0.0041667 k( 200) = ( 0.3333333 -0.4036493 -0.6473454), wk = 0.0041667 k( 201) = ( 0.3333333 -0.4036493 -0.4106456), wk = 0.0041667 k( 202) = ( 0.3333333 -0.4036493 -0.1739457), wk = 0.0041667 k( 203) = ( -0.5000000 0.3718139 -0.3912317), wk = 0.0020833 k( 204) = ( -0.5000000 0.3718139 -0.1545318), wk = 0.0041667 k( 205) = ( -0.5000000 0.3718139 0.0821681), wk = 0.0041667 k( 206) = ( -0.5000000 0.3718139 0.3188679), wk = 0.0041667 k( 207) = ( -0.5000000 0.3718139 0.5555678), wk = 0.0041667 k( 208) = ( -0.5000000 0.3718139 -1.5747311), wk = 0.0020833 k( 209) = ( -0.5000000 0.5275873 -0.1931648), wk = 0.0041667 k( 210) = ( -0.5000000 0.5275873 0.0435351), wk = 0.0041667 k( 211) = ( -0.5000000 0.5275873 0.2802350), wk = 0.0041667 k( 212) = ( -0.5000000 0.5275873 0.5169349), wk = 0.0041667 k( 213) = ( -0.5000000 0.5275873 0.7536347), wk = 0.0041667 k( 214) = ( -0.5000000 0.5275873 -1.3766641), wk = 0.0041667 k( 215) = ( -0.5000000 0.5275873 -1.1399643), wk = 0.0041667 k( 216) = ( -0.5000000 0.5275873 -0.9032644), wk = 0.0041667 k( 217) = ( -0.5000000 0.5275873 -0.6665645), wk = 0.0041667 k( 218) = ( -0.5000000 0.5275873 -0.4298646), wk = 0.0041667 k( 219) = ( -0.5000000 0.6833607 0.0049022), wk = 0.0041667 k( 220) = ( -0.5000000 0.6833607 0.2416020), wk = 0.0041667 k( 221) = ( -0.5000000 0.6833607 0.4783019), wk = 0.0041667 k( 222) = ( -0.5000000 0.6833607 0.7150018), wk = 0.0041667 k( 223) = ( -0.5000000 0.6833607 0.9517017), wk = 0.0041667 k( 224) = ( -0.5000000 0.6833607 -1.1785972), wk = 0.0041667 k( 225) = ( -0.5000000 0.6833607 -0.9418973), wk = 0.0041667 k( 226) = ( -0.5000000 0.6833607 -0.7051975), wk = 0.0041667 k( 227) = ( -0.5000000 0.6833607 -0.4684976), wk = 0.0041667 k( 228) = ( -0.5000000 0.6833607 -0.2317977), wk = 0.0041667 k( 229) = ( -0.5000000 0.8391341 0.2029691), wk = 0.0041667 k( 230) = ( -0.5000000 0.8391341 0.4396690), wk = 0.0041667 k( 231) = ( -0.5000000 0.8391341 0.6763688), wk = 0.0041667 k( 232) = ( -0.5000000 0.8391341 0.9130687), wk = 0.0041667 k( 233) = ( -0.5000000 0.8391341 1.1497686), wk = 0.0041667 k( 234) = ( -0.5000000 0.8391341 -0.9805303), wk = 0.0041667 k( 235) = ( -0.5000000 0.8391341 -0.7438304), wk = 0.0041667 k( 236) = ( -0.5000000 0.8391341 -0.5071305), wk = 0.0041667 k( 237) = ( -0.5000000 0.8391341 -0.2704307), wk = 0.0041667 k( 238) = ( -0.5000000 0.8391341 -0.0337308), wk = 0.0041667 k( 239) = ( -0.5000000 -0.2512796 -1.1834994), wk = 0.0020833 k( 240) = ( -0.5000000 -0.2512796 -0.9467995), wk = 0.0041667 k( 241) = ( -0.5000000 -0.2512796 -0.7100996), wk = 0.0041667 k( 242) = ( -0.5000000 -0.2512796 -0.4733998), wk = 0.0041667 k( 243) = ( -0.5000000 -0.2512796 -0.2366999), wk = 0.0041667 k( 244) = ( -0.5000000 -0.2512796 -2.3669988), wk = 0.0020833 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020833 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0041667 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0041667 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0041667 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0041667 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0020833 k( 7) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0041667 k( 8) = ( 0.0000000 0.1250000 0.1000000), wk = 0.0041667 k( 9) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0041667 k( 10) = ( 0.0000000 0.1250000 0.3000000), wk = 0.0041667 k( 11) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0041667 k( 12) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0041667 k( 13) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0041667 k( 14) = ( 0.0000000 0.1250000 -0.3000000), wk = 0.0041667 k( 15) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0041667 k( 16) = ( 0.0000000 0.1250000 -0.1000000), wk = 0.0041667 k( 17) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0041667 k( 18) = ( 0.0000000 0.2500000 0.1000000), wk = 0.0041667 k( 19) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0041667 k( 20) = ( 0.0000000 0.2500000 0.3000000), wk = 0.0041667 k( 21) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0041667 k( 22) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0041667 k( 23) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0041667 k( 24) = ( 0.0000000 0.2500000 -0.3000000), wk = 0.0041667 k( 25) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0041667 k( 26) = ( 0.0000000 0.2500000 -0.1000000), wk = 0.0041667 k( 27) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0041667 k( 28) = ( 0.0000000 0.3750000 0.1000000), wk = 0.0041667 k( 29) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0041667 k( 30) = ( 0.0000000 0.3750000 0.3000000), wk = 0.0041667 k( 31) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0041667 k( 32) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0041667 k( 33) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0041667 k( 34) = ( 0.0000000 0.3750000 -0.3000000), wk = 0.0041667 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0041667 k( 36) = ( 0.0000000 0.3750000 -0.1000000), wk = 0.0041667 k( 37) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0020833 k( 38) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0041667 k( 39) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0041667 k( 40) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0041667 k( 41) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0041667 k( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0020833 k( 43) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0041667 k( 44) = ( 0.1666667 -0.0000000 0.1000000), wk = 0.0041667 k( 45) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0041667 k( 46) = ( 0.1666667 -0.0000000 0.3000000), wk = 0.0041667 k( 47) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0041667 k( 48) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0041667 k( 49) = ( 0.1666667 -0.0000000 -0.4000000), wk = 0.0041667 k( 50) = ( 0.1666667 -0.0000000 -0.3000000), wk = 0.0041667 k( 51) = ( 0.1666667 -0.0000000 -0.2000000), wk = 0.0041667 k( 52) = ( 0.1666667 -0.0000000 -0.1000000), wk = 0.0041667 k( 53) = ( 0.1666667 0.1250000 -0.0000000), wk = 0.0041667 k( 54) = ( 0.1666667 0.1250000 0.1000000), wk = 0.0041667 k( 55) = ( 0.1666667 0.1250000 0.2000000), wk = 0.0041667 k( 56) = ( 0.1666667 0.1250000 0.3000000), wk = 0.0041667 k( 57) = ( 0.1666667 0.1250000 0.4000000), wk = 0.0041667 k( 58) = ( 0.1666667 0.1250000 -0.5000000), wk = 0.0041667 k( 59) = ( 0.1666667 0.1250000 -0.4000000), wk = 0.0041667 k( 60) = ( 0.1666667 0.1250000 -0.3000000), wk = 0.0041667 k( 61) = ( 0.1666667 0.1250000 -0.2000000), wk = 0.0041667 k( 62) = ( 0.1666667 0.1250000 -0.1000000), wk = 0.0041667 k( 63) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0041667 k( 64) = ( 0.1666667 0.2500000 0.1000000), wk = 0.0041667 k( 65) = ( 0.1666667 0.2500000 0.2000000), wk = 0.0041667 k( 66) = ( 0.1666667 0.2500000 0.3000000), wk = 0.0041667 k( 67) = ( 0.1666667 0.2500000 0.4000000), wk = 0.0041667 k( 68) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0041667 k( 69) = ( 0.1666667 0.2500000 -0.4000000), wk = 0.0041667 k( 70) = ( 0.1666667 0.2500000 -0.3000000), wk = 0.0041667 k( 71) = ( 0.1666667 0.2500000 -0.2000000), wk = 0.0041667 k( 72) = ( 0.1666667 0.2500000 -0.1000000), wk = 0.0041667 k( 73) = ( 0.1666667 0.3750000 0.0000000), wk = 0.0041667 k( 74) = ( 0.1666667 0.3750000 0.1000000), wk = 0.0041667 k( 75) = ( 0.1666667 0.3750000 0.2000000), wk = 0.0041667 k( 76) = ( 0.1666667 0.3750000 0.3000000), wk = 0.0041667 k( 77) = ( 0.1666667 0.3750000 0.4000000), wk = 0.0041667 k( 78) = ( 0.1666667 0.3750000 -0.5000000), wk = 0.0041667 k( 79) = ( 0.1666667 0.3750000 -0.4000000), wk = 0.0041667 k( 80) = ( 0.1666667 0.3750000 -0.3000000), wk = 0.0041667 k( 81) = ( 0.1666667 0.3750000 -0.2000000), wk = 0.0041667 k( 82) = ( 0.1666667 0.3750000 -0.1000000), wk = 0.0041667 k( 83) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0041667 k( 84) = ( 0.1666667 -0.5000000 0.1000000), wk = 0.0041667 k( 85) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0041667 k( 86) = ( 0.1666667 -0.5000000 0.3000000), wk = 0.0041667 k( 87) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0041667 k( 88) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0041667 k( 89) = ( 0.1666667 -0.5000000 -0.4000000), wk = 0.0041667 k( 90) = ( 0.1666667 -0.5000000 -0.3000000), wk = 0.0041667 k( 91) = ( 0.1666667 -0.5000000 -0.2000000), wk = 0.0041667 k( 92) = ( 0.1666667 -0.5000000 -0.1000000), wk = 0.0041667 k( 93) = ( 0.1666667 -0.3750000 0.0000000), wk = 0.0041667 k( 94) = ( 0.1666667 -0.3750000 0.1000000), wk = 0.0041667 k( 95) = ( 0.1666667 -0.3750000 0.2000000), wk = 0.0041667 k( 96) = ( 0.1666667 -0.3750000 0.3000000), wk = 0.0041667 k( 97) = ( 0.1666667 -0.3750000 0.4000000), wk = 0.0041667 k( 98) = ( 0.1666667 -0.3750000 -0.5000000), wk = 0.0041667 k( 99) = ( 0.1666667 -0.3750000 -0.4000000), wk = 0.0041667 k( 100) = ( 0.1666667 -0.3750000 -0.3000000), wk = 0.0041667 k( 101) = ( 0.1666667 -0.3750000 -0.2000000), wk = 0.0041667 k( 102) = ( 0.1666667 -0.3750000 -0.1000000), wk = 0.0041667 k( 103) = ( 0.1666667 -0.2500000 0.0000000), wk = 0.0041667 k( 104) = ( 0.1666667 -0.2500000 0.1000000), wk = 0.0041667 k( 105) = ( 0.1666667 -0.2500000 0.2000000), wk = 0.0041667 k( 106) = ( 0.1666667 -0.2500000 0.3000000), wk = 0.0041667 k( 107) = ( 0.1666667 -0.2500000 0.4000000), wk = 0.0041667 k( 108) = ( 0.1666667 -0.2500000 -0.5000000), wk = 0.0041667 k( 109) = ( 0.1666667 -0.2500000 -0.4000000), wk = 0.0041667 k( 110) = ( 0.1666667 -0.2500000 -0.3000000), wk = 0.0041667 k( 111) = ( 0.1666667 -0.2500000 -0.2000000), wk = 0.0041667 k( 112) = ( 0.1666667 -0.2500000 -0.1000000), wk = 0.0041667 k( 113) = ( 0.1666667 -0.1250000 -0.0000000), wk = 0.0041667 k( 114) = ( 0.1666667 -0.1250000 0.1000000), wk = 0.0041667 k( 115) = ( 0.1666667 -0.1250000 0.2000000), wk = 0.0041667 k( 116) = ( 0.1666667 -0.1250000 0.3000000), wk = 0.0041667 k( 117) = ( 0.1666667 -0.1250000 0.4000000), wk = 0.0041667 k( 118) = ( 0.1666667 -0.1250000 -0.5000000), wk = 0.0041667 k( 119) = ( 0.1666667 -0.1250000 -0.4000000), wk = 0.0041667 k( 120) = ( 0.1666667 -0.1250000 -0.3000000), wk = 0.0041667 k( 121) = ( 0.1666667 -0.1250000 -0.2000000), wk = 0.0041667 k( 122) = ( 0.1666667 -0.1250000 -0.1000000), wk = 0.0041667 k( 123) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0041667 k( 124) = ( 0.3333333 -0.0000000 0.1000000), wk = 0.0041667 k( 125) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0041667 k( 126) = ( 0.3333333 -0.0000000 0.3000000), wk = 0.0041667 k( 127) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0041667 k( 128) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0041667 k( 129) = ( 0.3333333 -0.0000000 -0.4000000), wk = 0.0041667 k( 130) = ( 0.3333333 -0.0000000 -0.3000000), wk = 0.0041667 k( 131) = ( 0.3333333 -0.0000000 -0.2000000), wk = 0.0041667 k( 132) = ( 0.3333333 -0.0000000 -0.1000000), wk = 0.0041667 k( 133) = ( 0.3333333 0.1250000 0.0000000), wk = 0.0041667 k( 134) = ( 0.3333333 0.1250000 0.1000000), wk = 0.0041667 k( 135) = ( 0.3333333 0.1250000 0.2000000), wk = 0.0041667 k( 136) = ( 0.3333333 0.1250000 0.3000000), wk = 0.0041667 k( 137) = ( 0.3333333 0.1250000 0.4000000), wk = 0.0041667 k( 138) = ( 0.3333333 0.1250000 -0.5000000), wk = 0.0041667 k( 139) = ( 0.3333333 0.1250000 -0.4000000), wk = 0.0041667 k( 140) = ( 0.3333333 0.1250000 -0.3000000), wk = 0.0041667 k( 141) = ( 0.3333333 0.1250000 -0.2000000), wk = 0.0041667 k( 142) = ( 0.3333333 0.1250000 -0.1000000), wk = 0.0041667 k( 143) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0041667 k( 144) = ( 0.3333333 0.2500000 0.1000000), wk = 0.0041667 k( 145) = ( 0.3333333 0.2500000 0.2000000), wk = 0.0041667 k( 146) = ( 0.3333333 0.2500000 0.3000000), wk = 0.0041667 k( 147) = ( 0.3333333 0.2500000 0.4000000), wk = 0.0041667 k( 148) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0041667 k( 149) = ( 0.3333333 0.2500000 -0.4000000), wk = 0.0041667 k( 150) = ( 0.3333333 0.2500000 -0.3000000), wk = 0.0041667 k( 151) = ( 0.3333333 0.2500000 -0.2000000), wk = 0.0041667 k( 152) = ( 0.3333333 0.2500000 -0.1000000), wk = 0.0041667 k( 153) = ( 0.3333333 0.3750000 -0.0000000), wk = 0.0041667 k( 154) = ( 0.3333333 0.3750000 0.1000000), wk = 0.0041667 k( 155) = ( 0.3333333 0.3750000 0.2000000), wk = 0.0041667 k( 156) = ( 0.3333333 0.3750000 0.3000000), wk = 0.0041667 k( 157) = ( 0.3333333 0.3750000 0.4000000), wk = 0.0041667 k( 158) = ( 0.3333333 0.3750000 -0.5000000), wk = 0.0041667 k( 159) = ( 0.3333333 0.3750000 -0.4000000), wk = 0.0041667 k( 160) = ( 0.3333333 0.3750000 -0.3000000), wk = 0.0041667 k( 161) = ( 0.3333333 0.3750000 -0.2000000), wk = 0.0041667 k( 162) = ( 0.3333333 0.3750000 -0.1000000), wk = 0.0041667 k( 163) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0041667 k( 164) = ( 0.3333333 -0.5000000 0.1000000), wk = 0.0041667 k( 165) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0041667 k( 166) = ( 0.3333333 -0.5000000 0.3000000), wk = 0.0041667 k( 167) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0041667 k( 168) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0041667 k( 169) = ( 0.3333333 -0.5000000 -0.4000000), wk = 0.0041667 k( 170) = ( 0.3333333 -0.5000000 -0.3000000), wk = 0.0041667 k( 171) = ( 0.3333333 -0.5000000 -0.2000000), wk = 0.0041667 k( 172) = ( 0.3333333 -0.5000000 -0.1000000), wk = 0.0041667 k( 173) = ( 0.3333333 -0.3750000 0.0000000), wk = 0.0041667 k( 174) = ( 0.3333333 -0.3750000 0.1000000), wk = 0.0041667 k( 175) = ( 0.3333333 -0.3750000 0.2000000), wk = 0.0041667 k( 176) = ( 0.3333333 -0.3750000 0.3000000), wk = 0.0041667 k( 177) = ( 0.3333333 -0.3750000 0.4000000), wk = 0.0041667 k( 178) = ( 0.3333333 -0.3750000 -0.5000000), wk = 0.0041667 k( 179) = ( 0.3333333 -0.3750000 -0.4000000), wk = 0.0041667 k( 180) = ( 0.3333333 -0.3750000 -0.3000000), wk = 0.0041667 k( 181) = ( 0.3333333 -0.3750000 -0.2000000), wk = 0.0041667 k( 182) = ( 0.3333333 -0.3750000 -0.1000000), wk = 0.0041667 k( 183) = ( 0.3333333 -0.2500000 -0.0000000), wk = 0.0041667 k( 184) = ( 0.3333333 -0.2500000 0.1000000), wk = 0.0041667 k( 185) = ( 0.3333333 -0.2500000 0.2000000), wk = 0.0041667 k( 186) = ( 0.3333333 -0.2500000 0.3000000), wk = 0.0041667 k( 187) = ( 0.3333333 -0.2500000 0.4000000), wk = 0.0041667 k( 188) = ( 0.3333333 -0.2500000 -0.5000000), wk = 0.0041667 k( 189) = ( 0.3333333 -0.2500000 -0.4000000), wk = 0.0041667 k( 190) = ( 0.3333333 -0.2500000 -0.3000000), wk = 0.0041667 k( 191) = ( 0.3333333 -0.2500000 -0.2000000), wk = 0.0041667 k( 192) = ( 0.3333333 -0.2500000 -0.1000000), wk = 0.0041667 k( 193) = ( 0.3333333 -0.1250000 0.0000000), wk = 0.0041667 k( 194) = ( 0.3333333 -0.1250000 0.1000000), wk = 0.0041667 k( 195) = ( 0.3333333 -0.1250000 0.2000000), wk = 0.0041667 k( 196) = ( 0.3333333 -0.1250000 0.3000000), wk = 0.0041667 k( 197) = ( 0.3333333 -0.1250000 0.4000000), wk = 0.0041667 k( 198) = ( 0.3333333 -0.1250000 -0.5000000), wk = 0.0041667 k( 199) = ( 0.3333333 -0.1250000 -0.4000000), wk = 0.0041667 k( 200) = ( 0.3333333 -0.1250000 -0.3000000), wk = 0.0041667 k( 201) = ( 0.3333333 -0.1250000 -0.2000000), wk = 0.0041667 k( 202) = ( 0.3333333 -0.1250000 -0.1000000), wk = 0.0041667 k( 203) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0020833 k( 204) = ( -0.5000000 0.0000000 0.1000000), wk = 0.0041667 k( 205) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0041667 k( 206) = ( -0.5000000 0.0000000 0.3000000), wk = 0.0041667 k( 207) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0041667 k( 208) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0020833 k( 209) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0041667 k( 210) = ( -0.5000000 0.1250000 0.1000000), wk = 0.0041667 k( 211) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0041667 k( 212) = ( -0.5000000 0.1250000 0.3000000), wk = 0.0041667 k( 213) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0041667 k( 214) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0041667 k( 215) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0041667 k( 216) = ( -0.5000000 0.1250000 -0.3000000), wk = 0.0041667 k( 217) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0041667 k( 218) = ( -0.5000000 0.1250000 -0.1000000), wk = 0.0041667 k( 219) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0041667 k( 220) = ( -0.5000000 0.2500000 0.1000000), wk = 0.0041667 k( 221) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0041667 k( 222) = ( -0.5000000 0.2500000 0.3000000), wk = 0.0041667 k( 223) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0041667 k( 224) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0041667 k( 225) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0041667 k( 226) = ( -0.5000000 0.2500000 -0.3000000), wk = 0.0041667 k( 227) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0041667 k( 228) = ( -0.5000000 0.2500000 -0.1000000), wk = 0.0041667 k( 229) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0041667 k( 230) = ( -0.5000000 0.3750000 0.1000000), wk = 0.0041667 k( 231) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0041667 k( 232) = ( -0.5000000 0.3750000 0.3000000), wk = 0.0041667 k( 233) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0041667 k( 234) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0041667 k( 235) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0041667 k( 236) = ( -0.5000000 0.3750000 -0.3000000), wk = 0.0041667 k( 237) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0041667 k( 238) = ( -0.5000000 0.3750000 -0.1000000), wk = 0.0041667 k( 239) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0020833 k( 240) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0041667 k( 241) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0041667 k( 242) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0041667 k( 243) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0041667 k( 244) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0020833 Dense grid: 71129 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 506, 40) NL pseudopotentials 0.43 Mb ( 253, 112) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.02 Mb ( 1976) G-vector shells 0.01 Mb ( 1788) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 506, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.98154, renormalised to 32.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 36.0 secs per-process dynamical memory: 92.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 103.1 secs total energy = -141.30025243 Ry Harris-Foulkes estimate = -141.60948843 Ry estimated scf accuracy < 0.46517877 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 2.3 total cpu time spent up to now is 170.4 secs total energy = -141.41660168 Ry Harris-Foulkes estimate = -141.53973629 Ry estimated scf accuracy < 0.23556001 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-04, avg # of iterations = 2.1 total cpu time spent up to now is 231.6 secs total energy = -141.46869054 Ry Harris-Foulkes estimate = -141.46906410 Ry estimated scf accuracy < 0.00283475 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-06, avg # of iterations = 4.4 total cpu time spent up to now is 304.7 secs total energy = -141.46917830 Ry Harris-Foulkes estimate = -141.46916873 Ry estimated scf accuracy < 0.00015527 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-07, avg # of iterations = 2.4 total cpu time spent up to now is 366.5 secs total energy = -141.46921101 Ry Harris-Foulkes estimate = -141.46922336 Ry estimated scf accuracy < 0.00002856 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 425.7 secs total energy = -141.46921849 Ry Harris-Foulkes estimate = -141.46921823 Ry estimated scf accuracy < 0.00000094 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 2.8 total cpu time spent up to now is 495.5 secs total energy = -141.46921868 Ry Harris-Foulkes estimate = -141.46921918 Ry estimated scf accuracy < 0.00000139 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 2.0 total cpu time spent up to now is 554.8 secs total energy = -141.46921893 Ry Harris-Foulkes estimate = -141.46921893 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 2.1 total cpu time spent up to now is 616.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8949 PWs) bands (ev): -40.5887 -40.5887 -40.5368 -40.5368 -40.4217 -40.4217 -40.2152 -40.2152 -15.6067 -15.6067 -15.2277 -15.2277 -5.4428 -5.4428 -5.2110 -5.2110 -2.0350 -2.0350 -1.7565 -1.7565 -1.1699 -1.1699 0.0231 0.0231 0.2412 0.2412 0.5714 0.5714 4.8768 4.8768 5.4432 5.4432 6.6090 6.6090 7.1830 7.1830 9.8657 9.8657 11.3564 11.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8718 0.8718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2367 ( 8922 PWs) bands (ev): -40.5856 -40.5856 -40.5386 -40.5386 -40.4203 -40.4203 -40.2153 -40.2153 -15.5886 -15.5886 -15.2057 -15.2057 -5.4713 -5.4713 -5.2157 -5.2157 -2.0130 -2.0130 -1.6359 -1.6359 -1.0545 -1.0545 -0.1326 -0.1326 0.0241 0.0241 0.5818 0.5818 4.8268 4.8268 5.5044 5.5044 6.3340 6.3340 6.9821 6.9821 9.7780 9.7780 11.4553 11.4553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0703 0.0703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4734 ( 8925 PWs) bands (ev): -40.5775 -40.5775 -40.5432 -40.5432 -40.4168 -40.4168 -40.2153 -40.2153 -15.5410 -15.5410 -15.1480 -15.1480 -5.5171 -5.5171 -5.2058 -5.2058 -1.9769 -1.9769 -1.3865 -1.3865 -0.8964 -0.8964 -0.4400 -0.4400 -0.3163 -0.3163 0.5549 0.5549 4.6198 4.6198 5.5901 5.5901 5.6283 5.6283 6.4944 6.4944 9.7051 9.7051 11.4074 11.4074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7101 ( 8900 PWs) bands (ev): -40.5675 -40.5675 -40.5490 -40.5490 -40.4130 -40.4130 -40.2148 -40.2148 -15.4818 -15.4818 -15.0766 -15.0766 -5.5220 -5.5220 -5.1516 -5.1516 -1.9521 -1.9521 -1.3948 -1.3948 -1.1828 -1.1828 -0.4711 -0.4711 -0.2561 -0.2561 0.5583 0.5583 4.0012 4.0012 5.1167 5.1167 5.2375 5.2375 6.3307 6.3307 9.9056 9.9056 11.4689 11.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.9468 ( 8869 PWs) bands (ev): -40.5594 -40.5594 -40.5536 -40.5536 -40.4104 -40.4104 -40.2138 -40.2138 -15.4336 -15.4336 -15.0189 -15.0189 -5.4863 -5.4863 -5.0743 -5.0743 -1.9360 -1.9360 -1.6273 -1.6273 -1.5037 -1.5037 -0.2697 -0.2697 -0.2197 -0.2197 0.6724 0.6724 3.2831 3.2831 4.6702 4.6702 4.9747 4.9747 6.4974 6.4974 10.1824 10.1824 11.5051 11.5051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.1835 ( 8866 PWs) bands (ev): -40.5563 -40.5563 -40.5554 -40.5554 -40.4095 -40.4095 -40.2134 -40.2134 -15.4151 -15.4151 -14.9968 -14.9968 -5.4630 -5.4630 -5.0366 -5.0366 -1.9114 -1.9114 -1.7537 -1.7537 -1.6193 -1.6193 -0.2442 -0.2442 -0.1779 -0.1779 0.7461 0.7461 2.9999 2.9999 4.4402 4.4402 4.9460 4.9460 6.5836 6.5836 10.2152 10.2152 11.6504 11.6504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1558 0.1981 ( 8911 PWs) bands (ev): -40.5857 -40.5857 -40.5378 -40.5378 -40.4199 -40.4199 -40.2149 -40.2149 -15.5809 -15.5809 -15.1974 -15.1974 -5.4254 -5.4254 -5.0905 -5.0905 -2.0244 -2.0244 -1.7230 -1.7230 -1.1562 -1.1562 -0.2392 -0.2392 -0.0727 -0.0727 0.5868 0.5868 4.7154 4.7154 5.6143 5.6143 6.2989 6.2989 6.9362 6.9362 9.7032 9.7032 11.4825 11.4825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1558 0.4348 ( 8916 PWs) bands (ev): -40.5787 -40.5787 -40.5410 -40.5410 -40.4164 -40.4164 -40.2147 -40.2147 -15.5325 -15.5325 -15.1347 -15.1347 -5.3626 -5.3626 -5.0050 -5.0050 -2.0031 -2.0031 -1.6045 -1.6045 -1.1378 -1.1378 -0.5815 -0.5815 -0.4892 -0.4892 0.5630 0.5630 4.6221 4.6221 5.4238 5.4238 5.8527 5.8527 6.5559 6.5559 9.3940 9.3940 11.3811 11.3811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9659 0.9659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1558 0.6715 ( 8894 PWs) bands (ev): -40.5689 -40.5689 -40.5466 -40.5466 -40.4126 -40.4126 -40.2142 -40.2142 -15.4746 -15.4746 -15.0638 -15.0638 -5.3492 -5.3492 -4.9536 -4.9536 -1.9903 -1.9903 -1.5760 -1.5760 -1.3669 -1.3669 -0.6686 -0.6686 -0.4613 -0.4613 0.5102 0.5102 4.1087 4.1087 5.0436 5.0436 5.4016 5.4016 6.4243 6.4243 9.4087 9.4087 11.3045 11.3045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1558 0.9082 ( 8885 PWs) bands (ev): -40.5601 -40.5601 -40.5523 -40.5523 -40.4101 -40.4101 -40.2137 -40.2137 -15.4298 -15.4298 -15.0126 -15.0126 -5.3701 -5.3701 -4.9364 -4.9364 -1.9950 -1.9950 -1.7025 -1.7025 -1.6014 -1.6014 -0.4441 -0.4441 -0.3011 -0.3011 0.5423 0.5423 3.4273 3.4273 4.6793 4.6793 5.0605 5.0605 6.5439 6.5439 9.7762 9.7762 11.3019 11.3019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1558 1.1449 ( 8864 PWs) bands (ev): -40.5561 -40.5561 -40.5557 -40.5557 -40.4096 -40.4096 -40.2134 -40.2134 -15.4158 -15.4158 -15.0012 -15.0012 -5.4445 -5.4445 -4.9909 -4.9909 -1.9359 -1.9359 -1.7385 -1.7385 -1.6250 -1.6250 -0.2742 -0.2742 -0.2383 -0.2383 0.6758 0.6758 3.1203 3.1203 4.4810 4.4810 4.9110 4.9110 6.6194 6.6194 10.1292 10.1292 11.5023 11.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1558-0.9854 ( 8874 PWs) bands (ev): -40.5572 -40.5572 -40.5564 -40.5564 -40.4109 -40.4109 -40.2141 -40.2141 -15.4376 -15.4376 -15.0333 -15.0333 -5.5735 -5.5735 -5.1262 -5.1262 -1.8948 -1.8948 -1.5648 -1.5648 -1.3875 -1.3875 -0.2450 -0.2450 -0.1877 -0.1877 0.7333 0.7333 3.3531 3.3531 4.7081 4.7081 4.8341 4.8341 6.5329 6.5329 10.3599 10.3599 11.5314 11.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1558-0.7487 ( 8892 PWs) bands (ev): -40.5642 -40.5642 -40.5532 -40.5532 -40.4135 -40.4135 -40.2154 -40.2154 -15.4860 -15.4860 -15.0955 -15.0955 -5.6967 -5.6967 -5.2805 -5.2805 -1.9076 -1.9076 -1.2258 -1.2258 -0.9712 -0.9712 -0.2960 -0.2960 -0.1906 -0.1906 0.6490 0.6490 4.0174 4.0174 4.9071 4.9071 5.3115 5.3115 6.3367 6.3367 10.1543 10.1543 11.2540 11.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1558-0.5120 ( 8899 PWs) bands (ev): -40.5740 -40.5740 -40.5476 -40.5476 -40.4169 -40.4169 -40.2162 -40.2162 -15.5427 -15.5427 -15.1645 -15.1645 -5.7396 -5.7396 -5.3660 -5.3660 -1.9349 -1.9349 -1.0918 -1.0918 -0.6121 -0.6121 -0.3012 -0.3012 -0.1505 -0.1505 0.5463 0.5463 4.5088 4.5088 5.4796 5.4796 5.8153 5.8153 6.4169 6.4169 9.8433 9.8433 11.0969 11.0969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3185 0.3185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1558-0.2753 ( 8920 PWs) bands (ev): -40.5828 -40.5828 -40.5418 -40.5418 -40.4200 -40.4200 -40.2162 -40.2162 -15.5866 -15.5866 -15.2148 -15.2148 -5.6766 -5.6766 -5.3368 -5.3368 -1.9723 -1.9723 -1.3717 -1.3717 -0.7746 -0.7746 -0.0693 -0.0693 0.1589 0.1589 0.5207 0.5207 4.6375 4.6375 5.6890 5.6890 6.3297 6.3297 6.9457 6.9457 9.7795 9.7795 11.1906 11.1906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1558-0.0386 ( 8933 PWs) bands (ev): -40.5873 -40.5873 -40.5381 -40.5381 -40.4213 -40.4213 -40.2155 -40.2155 -15.6013 -15.6013 -15.2276 -15.2276 -5.5467 -5.5467 -5.2188 -5.2188 -2.0078 -2.0078 -1.6553 -1.6553 -1.0500 -1.0500 -0.0020 -0.0020 0.2546 0.2546 0.5392 0.5392 4.6903 4.6903 5.6371 5.6371 6.5648 6.5648 7.1332 7.1332 9.8523 9.8523 11.2923 11.2923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3115 0.3961 ( 8917 PWs) bands (ev): -40.5777 -40.5777 -40.5410 -40.5410 -40.4157 -40.4157 -40.2143 -40.2143 -15.5166 -15.5166 -15.1234 -15.1234 -5.3325 -5.3325 -4.8356 -4.8356 -2.0003 -2.0003 -1.6965 -1.6965 -1.2382 -1.2382 -0.6916 -0.6916 -0.5960 -0.5960 0.5220 0.5220 4.4981 4.4981 5.2758 5.2758 6.0407 6.0407 6.5678 6.5678 9.1689 9.1689 11.1700 11.1700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3115 0.6328 ( 8903 PWs) bands (ev): -40.5686 -40.5686 -40.5460 -40.5460 -40.4120 -40.4120 -40.2139 -40.2139 -15.4633 -15.4633 -15.0555 -15.0555 -5.2345 -5.2345 -4.7367 -4.7367 -2.0214 -2.0214 -1.7503 -1.7503 -1.4597 -1.4597 -0.8232 -0.8232 -0.6804 -0.6804 0.4716 0.4716 4.2474 4.2474 4.8419 4.8419 5.6286 5.6286 6.5572 6.5572 8.8854 8.8854 10.9398 10.9398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3115 0.8695 ( 8884 PWs) bands (ev): -40.5596 -40.5596 -40.5525 -40.5525 -40.4098 -40.4098 -40.2136 -40.2136 -15.4256 -15.4256 -15.0128 -15.0128 -5.2550 -5.2550 -4.7451 -4.7451 -2.0537 -2.0537 -1.8406 -1.8406 -1.5965 -1.5965 -0.6482 -0.6482 -0.5070 -0.5070 0.4417 0.4417 3.7210 3.7210 4.6009 4.6009 5.2297 5.2297 6.6347 6.6347 9.1883 9.1883 11.0331 11.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3115 1.1062 ( 8876 PWs) bands (ev): -40.5580 -40.5580 -40.5540 -40.5540 -40.4098 -40.4098 -40.2135 -40.2135 -15.4187 -15.4187 -15.0127 -15.0127 -5.3915 -5.3915 -4.8685 -4.8685 -1.9760 -1.9760 -1.7696 -1.7696 -1.5884 -1.5884 -0.4109 -0.4109 -0.3672 -0.3672 0.5216 0.5216 3.4450 3.4450 4.5020 4.5020 4.9551 4.9551 6.6907 6.6907 9.7956 9.7956 11.2803 11.2803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3115 1.3429 ( 8883 PWs) bands (ev): -40.5605 -40.5605 -40.5540 -40.5540 -40.4115 -40.4115 -40.2144 -40.2144 -15.4441 -15.4441 -15.0539 -15.0539 -5.6072 -5.6072 -5.0913 -5.0913 -1.8728 -1.8728 -1.5148 -1.5148 -1.2992 -1.2992 -0.3189 -0.3189 -0.2299 -0.2299 0.6569 0.6569 3.6323 3.6323 4.6092 4.6092 4.9126 4.9126 6.6112 6.6112 10.2813 10.2813 11.4299 11.4299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3115-0.7874 ( 8898 PWs) bands (ev): -40.5596 -40.5596 -40.5588 -40.5588 -40.4141 -40.4141 -40.2159 -40.2159 -15.4909 -15.4909 -15.1191 -15.1191 -5.8165 -5.8165 -5.3290 -5.3290 -1.8616 -1.8616 -1.0906 -1.0906 -0.8015 -0.8015 -0.2411 -0.2411 -0.2000 -0.2000 0.6979 0.6979 4.1566 4.1566 4.7421 4.7421 5.4311 5.4311 6.4110 6.4110 10.1387 10.1387 11.0488 11.0488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9432 0.9432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3115-0.5507 ( 8897 PWs) bands (ev): -40.5686 -40.5686 -40.5539 -40.5539 -40.4169 -40.4169 -40.2171 -40.2171 -15.5415 -15.5415 -15.1836 -15.1836 -5.9297 -5.9297 -5.4738 -5.4738 -1.8794 -1.8794 -0.8154 -0.8154 -0.4224 -0.4224 -0.1852 -0.1852 -0.0586 -0.0586 0.6016 0.6016 4.3655 4.3655 5.4989 5.4989 6.0108 6.0108 6.3815 6.3815 9.7114 9.7114 10.7085 10.7085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1015 0.1015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3115-0.3140 ( 8900 PWs) bands (ev): -40.5776 -40.5776 -40.5473 -40.5473 -40.4194 -40.4194 -40.2172 -40.2172 -15.5779 -15.5779 -15.2244 -15.2244 -5.9023 -5.9023 -5.4584 -5.4584 -1.9132 -1.9132 -1.0172 -1.0172 -0.4809 -0.4809 -0.0329 -0.0329 0.2799 0.2799 0.4715 0.4715 4.4024 4.4024 5.9386 5.9386 6.3226 6.3226 6.8736 6.8736 9.5690 9.5690 10.7813 10.7813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3115-0.0773 ( 8917 PWs) bands (ev): -40.5832 -40.5832 -40.5418 -40.5418 -40.4204 -40.4204 -40.2162 -40.2162 -15.5867 -15.5867 -15.2268 -15.2268 -5.7468 -5.7468 -5.2874 -5.2874 -1.9500 -1.9500 -1.3710 -1.3710 -0.7683 -0.7683 -0.0533 -0.0533 0.2632 0.2632 0.4750 0.4750 4.4290 4.4290 5.9133 5.9133 6.4401 6.4401 6.9897 6.9897 9.7793 9.7793 11.1043 11.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3115 0.1594 ( 8922 PWs) bands (ev): -40.5832 -40.5832 -40.5394 -40.5394 -40.4190 -40.4190 -40.2151 -40.2151 -15.5637 -15.5637 -15.1888 -15.1888 -5.5266 -5.5266 -5.0409 -5.0409 -1.9807 -1.9807 -1.6250 -1.6250 -1.0437 -1.0437 -0.3499 -0.3499 -0.1332 -0.1332 0.5290 0.5290 4.4767 4.4767 5.7387 5.7387 6.2502 6.2502 6.7749 6.7749 9.6947 9.6947 11.3619 11.3619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4673 0.5942 ( 8891 PWs) bands (ev): -40.5668 -40.5668 -40.5470 -40.5470 -40.4114 -40.4114 -40.2138 -40.2138 -15.4494 -15.4494 -15.0485 -15.0485 -5.2011 -5.2011 -4.5955 -4.5955 -2.0179 -2.0179 -1.8821 -1.8821 -1.4779 -1.4779 -0.8852 -0.8852 -0.7804 -0.7804 0.4185 0.4185 4.3072 4.3072 4.6338 4.6338 5.7074 5.7074 6.6751 6.6751 8.6119 8.6119 10.6812 10.6812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4673 0.8309 ( 8870 PWs) bands (ev): -40.5580 -40.5580 -40.5539 -40.5539 -40.4096 -40.4096 -40.2135 -40.2135 -15.4221 -15.4221 -15.0157 -15.0157 -5.1694 -5.1694 -4.5701 -4.5701 -2.0794 -2.0794 -1.9678 -1.9678 -1.5631 -1.5631 -0.8084 -0.8084 -0.7301 -0.7301 0.3875 0.3875 4.0412 4.0412 4.4631 4.4631 5.4598 5.4598 6.7146 6.7146 8.6315 8.6315 10.6516 10.6516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6679 0.6679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4673 1.0676 ( 8880 PWs) bands (ev): -40.5609 -40.5609 -40.5516 -40.5516 -40.4102 -40.4102 -40.2136 -40.2136 -15.4250 -15.4250 -15.0268 -15.0268 -5.3148 -5.3148 -4.7131 -4.7131 -1.9943 -1.9943 -1.8554 -1.8554 -1.5212 -1.5212 -0.6342 -0.6342 -0.5379 -0.5379 0.4035 0.4035 3.8781 3.8781 4.4167 4.4167 5.2269 5.2269 6.7389 6.7389 9.2572 9.2572 11.0026 11.0026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4673 1.3043 ( 8883 PWs) bands (ev): -40.5653 -40.5653 -40.5501 -40.5501 -40.4124 -40.4124 -40.2145 -40.2145 -15.4558 -15.4558 -15.0762 -15.0762 -5.5783 -5.5783 -4.9901 -4.9901 -1.8717 -1.8717 -1.5203 -1.5203 -1.2286 -1.2286 -0.4603 -0.4603 -0.3383 -0.3383 0.5008 0.5008 4.0451 4.0451 4.4576 4.4576 5.2317 5.2317 6.6698 6.6698 9.9666 9.9666 11.3077 11.3077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4673 1.5410 ( 8895 PWs) bands (ev): -40.5655 -40.5655 -40.5539 -40.5539 -40.4150 -40.4150 -40.2161 -40.2161 -15.5007 -15.5007 -15.1432 -15.1432 -5.8524 -5.8524 -5.2992 -5.2992 -1.8374 -1.8374 -1.0305 -1.0305 -0.7216 -0.7216 -0.2802 -0.2802 -0.2172 -0.2172 0.6205 0.6205 4.2504 4.2504 4.8175 4.8175 5.6629 5.6629 6.4832 6.4832 10.0339 10.0339 11.0179 11.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4673-0.5893 ( 8895 PWs) bands (ev): -40.5619 -40.5619 -40.5613 -40.5613 -40.4172 -40.4172 -40.2177 -40.2177 -15.5429 -15.5429 -15.2021 -15.2021 -6.0331 -6.0331 -5.5153 -5.5153 -1.8345 -1.8345 -0.6402 -0.6402 -0.4214 -0.4214 -0.1291 -0.1291 0.0533 0.0533 0.6384 0.6384 4.2479 4.2479 5.6639 5.6639 6.1688 6.1688 6.4183 6.4183 9.5139 9.5139 10.4905 10.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4673-0.3526 ( 8889 PWs) bands (ev): -40.5706 -40.5706 -40.5545 -40.5545 -40.4188 -40.4188 -40.2181 -40.2181 -15.5683 -15.5683 -15.2325 -15.2325 -6.0606 -6.0606 -5.5529 -5.5529 -1.8520 -1.8520 -0.6939 -0.6939 -0.3685 -0.3685 -0.0149 -0.0149 0.3854 0.3854 0.4958 0.4958 4.2451 4.2451 6.1223 6.1223 6.3304 6.3304 6.8083 6.8083 9.2373 9.2373 10.3961 10.3961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4673-0.1159 ( 8909 PWs) bands (ev): -40.5770 -40.5770 -40.5475 -40.5475 -40.4191 -40.4191 -40.2171 -40.2171 -15.5680 -15.5680 -15.2238 -15.2238 -5.9276 -5.9276 -5.3951 -5.3951 -1.8820 -1.8820 -1.0121 -1.0121 -0.5077 -0.5077 -0.0983 -0.0983 0.2253 0.2253 0.4726 0.4726 4.2579 4.2579 6.0542 6.0542 6.2889 6.2889 6.7766 6.7766 9.6121 9.6121 10.8223 10.8223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4673 0.1208 ( 8897 PWs) bands (ev): -40.5785 -40.5785 -40.5431 -40.5431 -40.4177 -40.4177 -40.2155 -40.2155 -15.5408 -15.5408 -15.1783 -15.1783 -5.6765 -5.6765 -5.1005 -5.1005 -1.9125 -1.9125 -1.3773 -1.3773 -0.8433 -0.8433 -0.3940 -0.3940 -0.1813 -0.1813 0.4611 0.4611 4.3055 4.3055 5.5389 5.5389 6.2499 6.2499 6.5553 6.5553 9.7904 9.7904 11.2265 11.2265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4673 0.3575 ( 8906 PWs) bands (ev): -40.5747 -40.5747 -40.5429 -40.5429 -40.4146 -40.4146 -40.2143 -40.2143 -15.4955 -15.4955 -15.1113 -15.1113 -5.3970 -5.3970 -4.7907 -4.7907 -1.9480 -1.9480 -1.6758 -1.6758 -1.2220 -1.2220 -0.7042 -0.7042 -0.6089 -0.6089 0.4483 0.4483 4.3639 4.3639 5.0081 5.0081 5.9712 5.9712 6.6049 6.6049 9.2270 9.2270 11.0671 11.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6231-0.7923 ( 8880 PWs) bands (ev): -40.5561 -40.5561 -40.5558 -40.5558 -40.4096 -40.4096 -40.2135 -40.2135 -15.4206 -15.4206 -15.0172 -15.0172 -5.1375 -5.1375 -4.4974 -4.4974 -2.0566 -2.0566 -2.0459 -2.0459 -1.5479 -1.5479 -0.8664 -0.8664 -0.8275 -0.8275 0.3693 0.3693 4.2204 4.2204 4.3654 4.3654 5.5683 5.5683 6.7522 6.7522 8.3903 8.3903 10.4750 10.4750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6231-0.5556 ( 8879 PWs) bands (ev): -40.5640 -40.5640 -40.5491 -40.5491 -40.4107 -40.4107 -40.2137 -40.2137 -15.4357 -15.4357 -15.0393 -15.0393 -5.2391 -5.2391 -4.5959 -4.5959 -1.9833 -1.9833 -1.9329 -1.9329 -1.4828 -1.4828 -0.8193 -0.8193 -0.7140 -0.7140 0.3790 0.3790 4.2617 4.2617 4.3923 4.3923 5.5453 5.5453 6.7369 6.7369 8.7722 8.7722 10.7136 10.7136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6231-0.3189 ( 8887 PWs) bands (ev): -40.5703 -40.5703 -40.5461 -40.5461 -40.4135 -40.4135 -40.2144 -40.2144 -15.4737 -15.4737 -15.0960 -15.0960 -5.4973 -5.4973 -4.8666 -4.8666 -1.8953 -1.8953 -1.5884 -1.5884 -1.1972 -1.1972 -0.6251 -0.6251 -0.4846 -0.4846 0.4140 0.4140 4.2991 4.2991 4.6084 4.6084 5.6346 5.6346 6.6664 6.6664 9.5518 9.5518 11.1464 11.1464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6231-0.0822 ( 8895 PWs) bands (ev): -40.5724 -40.5724 -40.5482 -40.5482 -40.4162 -40.4162 -40.2159 -40.2159 -15.5180 -15.5180 -15.1635 -15.1635 -5.7999 -5.7999 -5.2090 -5.2090 -1.8561 -1.8561 -1.1256 -1.1256 -0.7337 -0.7337 -0.3394 -0.3394 -0.2181 -0.2181 0.4890 0.4890 4.2446 4.2446 5.1632 5.1632 5.9906 5.9906 6.5104 6.5104 9.9209 9.9209 11.1069 11.1069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6231 0.1545 ( 8903 PWs) bands (ev): -40.5694 -40.5694 -40.5545 -40.5545 -40.4180 -40.4180 -40.2177 -40.2177 -15.5517 -15.5517 -15.2161 -15.2161 -6.0313 -6.0313 -5.4842 -5.4842 -1.8337 -1.8337 -0.7167 -0.7167 -0.4308 -0.4308 -0.1171 -0.1171 0.1582 0.1582 0.5663 0.5663 4.2016 4.2016 5.9026 5.9026 6.2521 6.2521 6.5557 6.5557 9.4723 9.4723 10.5533 10.5533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6231-1.9758 ( 8892 PWs) bands (ev): -40.5628 -40.5628 -40.5623 -40.5623 -40.4186 -40.4186 -40.2184 -40.2184 -15.5641 -15.5641 -15.2358 -15.2358 -6.1166 -6.1166 -5.5882 -5.5882 -1.8246 -1.8246 -0.5182 -0.5182 -0.4132 -0.4132 -0.0105 -0.0105 0.4413 0.4413 0.5238 0.5238 4.1912 4.1912 6.1870 6.1870 6.3418 6.3418 6.7819 6.7819 9.0793 9.0793 10.2347 10.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1239 0.1304 ( 8934 PWs) bands (ev): -40.5852 -40.5852 -40.5402 -40.5402 -40.4209 -40.4209 -40.2160 -40.2160 -15.5967 -15.5967 -15.2291 -15.2291 -5.6646 -5.6646 -5.2903 -5.2903 -1.9793 -1.9793 -1.4837 -1.4837 -0.8729 -0.8729 0.0045 0.0045 0.3009 0.3009 0.4943 0.4943 4.5844 4.5844 5.7440 5.7440 6.5323 6.5323 7.0875 7.0875 9.8097 9.8097 11.1739 11.1739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1239 0.3671 ( 8911 PWs) bands (ev): -40.5786 -40.5786 -40.5454 -40.5454 -40.4190 -40.4190 -40.2166 -40.2166 -15.5728 -15.5728 -15.2058 -15.2058 -5.7865 -5.7865 -5.4033 -5.4033 -1.9415 -1.9415 -1.1442 -1.1442 -0.5790 -0.5790 -0.1231 -0.1231 0.0971 0.0971 0.5116 0.5116 4.5334 4.5334 5.7872 5.7872 6.1225 6.1225 6.7677 6.7677 9.7294 9.7294 11.0101 11.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1239 0.6038 ( 8895 PWs) bands (ev): -40.5691 -40.5691 -40.5515 -40.5515 -40.4158 -40.4158 -40.2163 -40.2163 -15.5245 -15.5245 -15.1493 -15.1493 -5.8015 -5.8015 -5.3876 -5.3876 -1.9068 -1.9068 -0.9986 -0.9986 -0.6133 -0.6133 -0.2911 -0.2911 -0.1610 -0.1610 0.5947 0.5947 4.3868 4.3868 5.1894 5.1894 5.7791 5.7791 6.2977 6.2977 9.9212 9.9212 10.9900 10.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1239 0.8405 ( 8883 PWs) bands (ev): -40.5601 -40.5601 -40.5562 -40.5562 -40.4127 -40.4127 -40.2151 -40.2151 -15.4696 -15.4696 -15.0802 -15.0802 -5.7000 -5.7000 -5.2495 -5.2495 -1.8867 -1.8867 -1.3015 -1.3015 -1.0674 -1.0674 -0.2327 -0.2327 -0.2079 -0.2079 0.7074 0.7074 3.8233 3.8233 4.7845 4.7845 5.1124 5.1124 6.4273 6.4273 10.2889 10.2889 11.3133 11.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1239 1.0772 ( 8880 PWs) bands (ev): -40.5577 -40.5577 -40.5552 -40.5552 -40.4104 -40.4104 -40.2139 -40.2139 -15.4282 -15.4282 -15.0238 -15.0238 -5.5344 -5.5344 -5.0617 -5.0617 -1.8941 -1.8941 -1.6398 -1.6398 -1.4710 -1.4710 -0.2810 -0.2810 -0.2015 -0.2015 0.7051 0.7051 3.2956 3.2956 4.6052 4.6052 4.8172 4.8172 6.6041 6.6041 10.2933 10.2933 11.5025 11.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1239-1.0531 ( 8875 PWs) bands (ev): -40.5562 -40.5562 -40.5555 -40.5555 -40.4096 -40.4096 -40.2134 -40.2134 -15.4165 -15.4165 -15.0019 -15.0019 -5.3885 -5.3885 -4.9191 -4.9191 -1.9842 -1.9842 -1.7567 -1.7567 -1.6429 -1.6429 -0.3486 -0.3486 -0.3084 -0.3084 0.5798 0.5798 3.2560 3.2560 4.5200 4.5200 4.9567 4.9567 6.6334 6.6334 9.9080 9.9080 11.3401 11.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1239-0.8164 ( 8891 PWs) bands (ev): -40.5628 -40.5628 -40.5503 -40.5503 -40.4106 -40.4106 -40.2138 -40.2138 -15.4399 -15.4399 -15.0244 -15.0244 -5.3136 -5.3136 -4.8693 -4.8693 -2.0154 -2.0154 -1.7148 -1.7148 -1.5590 -1.5590 -0.5991 -0.5991 -0.4095 -0.4095 0.4865 0.4865 3.7094 3.7094 4.7721 4.7721 5.2007 5.2007 6.5321 6.5321 9.4392 9.4392 11.2118 11.2118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1239-0.5797 ( 8905 PWs) bands (ev): -40.5723 -40.5723 -40.5442 -40.5442 -40.4136 -40.4136 -40.2143 -40.2143 -15.4897 -15.4897 -15.0830 -15.0830 -5.3075 -5.3075 -4.8934 -4.8934 -2.0001 -2.0001 -1.6169 -1.6169 -1.3170 -1.3170 -0.7376 -0.7376 -0.5914 -0.5914 0.5171 0.5171 4.3593 4.3593 5.0902 5.0902 5.6455 5.6455 6.4647 6.4647 9.1908 9.1908 11.1972 11.1972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1239-0.3430 ( 8920 PWs) bands (ev): -40.5813 -40.5813 -40.5395 -40.5395 -40.4175 -40.4175 -40.2146 -40.2146 -15.5461 -15.5461 -15.1542 -15.1542 -5.3671 -5.3671 -4.9722 -4.9722 -2.0133 -2.0133 -1.6807 -1.6807 -1.1689 -1.1689 -0.5246 -0.5246 -0.4065 -0.4065 0.5683 0.5683 4.6297 4.6297 5.5157 5.5157 6.0452 6.0452 6.6674 6.6674 9.4184 9.4184 11.3882 11.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0318 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1239-0.1063 ( 8925 PWs) bands (ev): -40.5862 -40.5862 -40.5380 -40.5380 -40.4204 -40.4204 -40.2152 -40.2152 -15.5868 -15.5868 -15.2099 -15.2099 -5.4987 -5.4987 -5.1157 -5.1157 -2.0101 -2.0101 -1.6930 -1.6930 -1.1020 -1.1020 -0.1661 -0.1661 0.0503 0.0503 0.5630 0.5630 4.6249 4.6249 5.7092 5.7092 6.3889 6.3889 6.9915 6.9915 9.7843 9.7843 11.4032 11.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0318 0.3285 ( 8914 PWs) bands (ev): -40.5823 -40.5823 -40.5410 -40.5410 -40.4193 -40.4193 -40.2156 -40.2156 -15.5677 -15.5677 -15.2030 -15.2030 -5.6588 -5.6588 -5.1447 -5.1447 -1.9487 -1.9487 -1.4689 -1.4689 -0.8780 -0.8780 -0.2551 -0.2551 0.0062 0.0062 0.4943 0.4943 4.3888 4.3888 5.8452 5.8452 6.2832 6.2832 6.7833 6.7833 9.7981 9.7981 11.2597 11.2597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0318 0.5652 ( 8906 PWs) bands (ev): -40.5730 -40.5730 -40.5466 -40.5466 -40.4156 -40.4156 -40.2155 -40.2155 -15.5171 -15.5171 -15.1366 -15.1366 -5.6515 -5.6515 -5.1878 -5.1878 -1.9174 -1.9174 -1.2669 -1.2669 -0.8515 -0.8515 -0.4365 -0.4365 -0.2812 -0.2812 0.5113 0.5113 4.3904 4.3904 5.1056 5.1056 5.8406 5.8406 6.3896 6.3896 9.8636 9.8636 11.2258 11.2258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0318 0.8019 ( 8884 PWs) bands (ev): -40.5634 -40.5634 -40.5520 -40.5520 -40.4121 -40.4121 -40.2146 -40.2146 -15.4624 -15.4624 -15.0629 -15.0629 -5.5852 -5.5852 -5.1488 -5.1488 -1.9103 -1.9103 -1.4480 -1.4480 -1.2211 -1.2211 -0.3476 -0.3476 -0.2203 -0.2203 0.6171 0.6171 3.7702 3.7702 4.8008 4.8008 5.1220 5.1220 6.4306 6.4306 10.1486 10.1486 11.3954 11.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0318 1.0386 ( 8881 PWs) bands (ev): -40.5571 -40.5571 -40.5553 -40.5553 -40.4100 -40.4100 -40.2137 -40.2137 -15.4241 -15.4241 -15.0101 -15.0101 -5.4984 -5.4984 -5.0692 -5.0692 -1.9084 -1.9084 -1.6839 -1.6839 -1.5376 -1.5376 -0.2474 -0.2474 -0.1881 -0.1881 0.7317 0.7317 3.1687 3.1687 4.5011 4.5011 4.9248 4.9248 6.5513 6.5513 10.2929 10.2929 11.6617 11.6617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0318 1.2753 ( 8880 PWs) bands (ev): -40.5566 -40.5566 -40.5552 -40.5552 -40.4096 -40.4096 -40.2134 -40.2134 -15.4166 -15.4166 -14.9989 -14.9989 -5.4530 -5.4530 -5.0232 -5.0232 -1.9211 -1.9211 -1.7510 -1.7510 -1.6130 -1.6130 -0.2554 -0.2554 -0.2060 -0.2060 0.7116 0.7116 3.0912 3.0912 4.4179 4.4179 4.9601 4.9601 6.5778 6.5778 10.2064 10.2064 11.6813 11.6813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0318-0.8550 ( 8884 PWs) bands (ev): -40.5620 -40.5620 -40.5517 -40.5517 -40.4110 -40.4110 -40.2140 -40.2140 -15.4432 -15.4432 -15.0340 -15.0340 -5.4712 -5.4712 -5.0322 -5.0322 -1.9341 -1.9341 -1.6302 -1.6302 -1.4259 -1.4259 -0.3941 -0.3941 -0.2568 -0.2568 0.5793 0.5793 3.5668 3.5668 4.6847 4.6847 5.0871 5.0871 6.4931 6.4931 9.9978 9.9978 11.4479 11.4479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0318-0.6183 ( 8891 PWs) bands (ev): -40.5713 -40.5713 -40.5462 -40.5462 -40.4141 -40.4141 -40.2148 -40.2148 -15.4938 -15.4938 -15.1016 -15.1016 -5.5169 -5.5169 -5.0473 -5.0473 -1.9319 -1.9319 -1.4522 -1.4522 -1.0973 -1.0973 -0.5635 -0.5635 -0.3815 -0.3815 0.4961 0.4961 4.3009 4.3009 4.9051 4.9051 5.6621 5.6621 6.4300 6.4300 9.7048 9.7048 11.2711 11.2711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0318-0.3816 ( 8913 PWs) bands (ev): -40.5809 -40.5809 -40.5407 -40.5407 -40.4181 -40.4181 -40.2151 -40.2151 -15.5492 -15.5492 -15.1753 -15.1753 -5.5523 -5.5523 -5.0298 -5.0298 -1.9578 -1.9578 -1.5533 -1.5533 -0.9909 -0.9909 -0.4286 -0.4286 -0.2274 -0.2274 0.5027 0.5027 4.4204 4.4204 5.6103 5.6103 6.2213 6.2213 6.6418 6.6418 9.6733 9.6733 11.3126 11.3126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0318-0.1449 ( 8928 PWs) bands (ev): -40.5872 -40.5872 -40.5374 -40.5374 -40.4211 -40.4211 -40.2151 -40.2151 -15.5877 -15.5877 -15.2269 -15.2269 -5.5806 -5.5806 -5.0133 -5.0133 -1.9968 -1.9968 -1.7411 -1.7411 -1.1113 -1.1113 -0.1444 -0.1444 0.1849 0.1849 0.5055 0.5055 4.3373 4.3373 6.0175 6.0175 6.5321 6.5321 7.0493 7.0493 9.8515 9.8515 11.2725 11.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0318 0.0918 ( 8937 PWs) bands (ev): -40.5878 -40.5878 -40.5375 -40.5375 -40.4216 -40.4216 -40.2153 -40.2153 -15.5947 -15.5947 -15.2374 -15.2374 -5.6213 -5.6213 -5.0586 -5.0586 -1.9907 -1.9907 -1.7162 -1.7162 -1.0784 -1.0784 -0.0598 -0.0598 0.3086 0.3086 0.4819 0.4819 4.3217 4.3217 6.0496 6.0496 6.6079 6.6079 7.1255 7.1255 9.8908 9.8908 11.2000 11.2000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1876 0.5265 ( 8898 PWs) bands (ev): -40.5750 -40.5750 -40.5436 -40.5436 -40.4153 -40.4153 -40.2147 -40.2147 -15.5038 -15.5038 -15.1298 -15.1298 -5.5255 -5.5255 -4.9103 -4.9103 -1.9130 -1.9130 -1.5357 -1.5357 -1.0781 -1.0781 -0.5901 -0.5901 -0.4686 -0.4686 0.4356 0.4356 4.3174 4.3174 5.0416 5.0416 5.9759 5.9759 6.5911 6.5911 9.5533 9.5533 11.1818 11.1818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1876 0.7632 ( 8887 PWs) bands (ev): -40.5651 -40.5651 -40.5494 -40.5494 -40.4117 -40.4117 -40.2142 -40.2142 -15.4527 -15.4527 -15.0544 -15.0544 -5.4585 -5.4585 -4.9463 -4.9463 -1.9173 -1.9173 -1.6482 -1.6482 -1.3434 -1.3434 -0.5319 -0.5319 -0.3590 -0.3590 0.4889 0.4889 3.9178 3.9178 4.5936 4.5936 5.2941 5.2941 6.5550 6.5550 9.7406 9.7406 11.2716 11.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1876 0.9999 ( 8885 PWs) bands (ev): -40.5578 -40.5578 -40.5543 -40.5543 -40.4098 -40.4098 -40.2135 -40.2135 -15.4204 -15.4204 -15.0057 -15.0057 -5.4292 -5.4292 -4.9786 -4.9786 -1.9302 -1.9302 -1.7744 -1.7744 -1.5782 -1.5782 -0.3078 -0.3078 -0.2663 -0.2663 0.6273 0.6273 3.2653 3.2653 4.4416 4.4416 5.0054 5.0054 6.5798 6.5798 10.0659 10.0659 11.5874 11.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1876 1.2366 ( 8884 PWs) bands (ev): -40.5563 -40.5563 -40.5557 -40.5557 -40.4098 -40.4098 -40.2135 -40.2135 -15.4188 -15.4188 -15.0034 -15.0034 -5.4795 -5.4795 -5.0460 -5.0460 -1.9062 -1.9062 -1.7253 -1.7253 -1.5817 -1.5817 -0.2598 -0.2598 -0.1818 -0.1818 0.7331 0.7331 3.1266 3.1266 4.4154 4.4154 4.9286 4.9286 6.5759 6.5759 10.2836 10.2836 11.7499 11.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1876 1.4733 ( 8886 PWs) bands (ev): -40.5598 -40.5598 -40.5547 -40.5547 -40.4114 -40.4114 -40.2144 -40.2144 -15.4478 -15.4478 -15.0479 -15.0479 -5.5981 -5.5981 -5.1473 -5.1473 -1.8924 -1.8924 -1.4997 -1.4997 -1.2984 -1.2984 -0.2685 -0.2685 -0.2053 -0.2053 0.6954 0.6954 3.5563 3.5563 4.7291 4.7291 4.9082 4.9082 6.4944 6.4944 10.3171 10.3171 11.4496 11.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1876-0.6570 ( 8890 PWs) bands (ev): -40.5683 -40.5683 -40.5501 -40.5501 -40.4145 -40.4145 -40.2155 -40.2155 -15.4964 -15.4964 -15.1212 -15.1212 -5.7182 -5.7182 -5.2119 -5.2119 -1.8792 -1.8792 -1.2178 -1.2178 -0.8770 -0.8770 -0.3829 -0.3829 -0.2436 -0.2436 0.5524 0.5524 4.2614 4.2614 4.8111 4.8111 5.6005 5.6005 6.4359 6.4359 10.0315 10.0315 11.1671 11.1671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1876-0.4203 ( 8902 PWs) bands (ev): -40.5782 -40.5782 -40.5443 -40.5443 -40.4182 -40.4182 -40.2160 -40.2160 -15.5469 -15.5469 -15.1949 -15.1949 -5.7743 -5.7743 -5.1768 -5.1768 -1.8908 -1.8908 -1.2584 -1.2584 -0.7328 -0.7328 -0.3103 -0.3103 -0.0575 -0.0575 0.4508 0.4508 4.2354 4.2354 5.6823 5.6823 6.3215 6.3215 6.5764 6.5764 9.8265 9.8265 11.1454 11.1454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1876-0.1836 ( 8918 PWs) bands (ev): -40.5856 -40.5856 -40.5394 -40.5394 -40.4210 -40.4210 -40.2157 -40.2157 -15.5802 -15.5802 -15.2416 -15.2416 -5.7489 -5.7489 -5.0513 -5.0513 -1.9342 -1.9342 -1.5677 -1.5677 -0.9284 -0.9284 -0.1223 -0.1223 0.3005 0.3005 0.4181 0.4181 4.0859 4.0859 6.2934 6.2934 6.5756 6.5756 7.0144 7.0144 9.8662 9.8662 11.1332 11.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1876 0.0531 ( 8925 PWs) bands (ev): -40.5876 -40.5876 -40.5374 -40.5374 -40.4215 -40.4215 -40.2152 -40.2152 -15.5831 -15.5831 -15.2445 -15.2445 -5.6756 -5.6756 -4.9222 -4.9222 -1.9723 -1.9723 -1.7497 -1.7497 -1.0707 -1.0707 -0.1392 -0.1392 0.3008 0.3008 0.4224 0.4224 4.0498 4.0498 6.3453 6.3453 6.6377 6.6377 7.0694 7.0694 9.9105 9.9105 11.1580 11.1580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1876 0.2898 ( 8919 PWs) bands (ev): -40.5836 -40.5836 -40.5390 -40.5390 -40.4192 -40.4192 -40.2149 -40.2149 -15.5539 -15.5539 -15.2022 -15.2022 -5.5976 -5.5976 -4.8800 -4.8800 -1.9514 -1.9514 -1.6823 -1.6823 -1.0600 -1.0600 -0.4040 -0.4040 -0.0792 -0.0792 0.4350 0.4350 4.1525 4.1525 5.9018 5.9018 6.5350 6.5350 6.7592 6.7592 9.7110 9.7110 11.2631 11.2631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3434 0.7246 ( 8880 PWs) bands (ev): -40.5653 -40.5653 -40.5485 -40.5485 -40.4113 -40.4113 -40.2138 -40.2138 -15.4414 -15.4414 -15.0506 -15.0506 -5.3397 -5.3397 -4.7049 -4.7049 -1.9452 -1.9452 -1.8206 -1.8206 -1.4266 -1.4266 -0.7148 -0.7148 -0.5866 -0.5866 0.3885 0.3885 4.1897 4.1897 4.3897 4.3897 5.4322 5.4322 6.7323 6.7323 9.1724 9.1724 10.9459 10.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9385 0.9385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3434 0.9613 ( 8883 PWs) bands (ev): -40.5572 -40.5572 -40.5546 -40.5546 -40.4096 -40.4096 -40.2135 -40.2135 -15.4183 -15.4183 -15.0078 -15.0078 -5.3328 -5.3328 -4.8207 -4.8207 -1.9706 -1.9706 -1.8885 -1.8885 -1.5788 -1.5788 -0.4855 -0.4855 -0.4012 -0.4012 0.4825 0.4825 3.5276 3.5276 4.4129 4.4129 5.1368 5.1368 6.6387 6.6387 9.5898 9.5898 11.2401 11.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3434 1.1980 ( 8888 PWs) bands (ev): -40.5587 -40.5587 -40.5537 -40.5537 -40.4101 -40.4101 -40.2137 -40.2137 -15.4249 -15.4249 -15.0134 -15.0134 -5.4528 -5.4528 -4.9952 -4.9952 -1.9198 -1.9198 -1.7403 -1.7403 -1.5341 -1.5341 -0.3183 -0.3183 -0.2601 -0.2601 0.6250 0.6250 3.3359 3.3359 4.4793 4.4793 4.9945 4.9945 6.5742 6.5742 10.0915 10.0915 11.5690 11.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3434 1.4347 ( 8892 PWs) bands (ev): -40.5591 -40.5591 -40.5562 -40.5562 -40.4120 -40.4120 -40.2148 -40.2148 -15.4571 -15.4571 -15.0643 -15.0643 -5.6585 -5.6585 -5.1984 -5.1984 -1.8805 -1.8805 -1.4003 -1.4003 -1.1844 -1.1844 -0.2577 -0.2577 -0.1963 -0.1963 0.7125 0.7125 3.6897 3.6897 4.7709 4.7709 4.9348 4.9348 6.4754 6.4754 10.3421 10.3421 11.3385 11.3385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3434 1.6714 ( 8889 PWs) bands (ev): -40.5637 -40.5637 -40.5558 -40.5558 -40.4149 -40.4149 -40.2162 -40.2162 -15.5023 -15.5023 -15.1394 -15.1394 -5.8561 -5.8561 -5.3441 -5.3441 -1.8488 -1.8488 -1.0055 -1.0055 -0.6942 -0.6942 -0.2585 -0.2585 -0.2001 -0.2001 0.6572 0.6572 4.2584 4.2584 4.8479 4.8479 5.6215 5.6215 6.4106 6.4106 10.0386 10.0386 10.9370 10.9370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3434-0.4589 ( 8900 PWs) bands (ev): -40.5733 -40.5733 -40.5499 -40.5499 -40.4180 -40.4180 -40.2170 -40.2170 -15.5446 -15.5446 -15.2100 -15.2100 -5.9605 -5.9605 -5.3513 -5.3513 -1.8334 -1.8334 -0.9079 -0.9079 -0.5384 -0.5384 -0.1963 -0.1963 0.0659 0.0659 0.5025 0.5025 4.1383 4.1383 5.7658 5.7658 6.3523 6.3523 6.5223 6.5223 9.6804 9.6804 10.8537 10.8537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3434-0.2222 ( 8911 PWs) bands (ev): -40.5813 -40.5813 -40.5438 -40.5438 -40.4204 -40.4204 -40.2166 -40.2166 -15.5688 -15.5688 -15.2505 -15.2505 -5.9335 -5.9335 -5.2021 -5.2021 -1.8550 -1.8550 -1.2200 -1.2200 -0.6811 -0.6811 -0.0967 -0.0967 0.3171 0.3171 0.4313 0.4313 3.9465 3.9465 6.4545 6.4545 6.5549 6.5549 6.9241 6.9241 9.6685 9.6685 11.0148 11.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3434 0.0145 ( 8913 PWs) bands (ev): -40.5848 -40.5848 -40.5397 -40.5397 -40.4207 -40.4207 -40.2156 -40.2156 -15.5653 -15.5653 -15.2465 -15.2465 -5.7957 -5.7957 -4.9566 -4.9566 -1.9030 -1.9030 -1.5476 -1.5476 -0.9076 -0.9076 -0.2056 -0.2056 0.2447 0.2447 0.3716 0.3716 3.8791 3.8791 6.3733 6.3733 6.7172 6.7172 6.9085 6.9085 9.8662 9.8662 11.1558 11.1558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3434 0.2512 ( 8906 PWs) bands (ev): -40.5823 -40.5823 -40.5393 -40.5393 -40.4186 -40.4186 -40.2147 -40.2147 -15.5337 -15.5337 -15.1988 -15.1988 -5.6109 -5.6109 -4.7409 -4.7409 -1.9317 -1.9317 -1.7017 -1.7017 -1.0708 -1.0708 -0.5171 -0.5171 -0.1647 -0.1647 0.3419 0.3419 3.9710 3.9710 5.8333 5.8333 6.5206 6.5206 6.8557 6.8557 9.6294 9.6294 11.2221 11.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3434 0.4879 ( 8898 PWs) bands (ev): -40.5748 -40.5748 -40.5427 -40.5427 -40.4148 -40.4148 -40.2143 -40.2143 -15.4859 -15.4859 -15.1241 -15.1241 -5.4453 -5.4453 -4.6611 -4.6611 -1.9221 -1.9221 -1.7103 -1.7103 -1.2263 -1.2263 -0.7169 -0.7169 -0.6222 -0.6222 0.3508 0.3508 4.1801 4.1801 5.0695 5.0695 5.9769 5.9769 6.8404 6.8404 9.1862 9.1862 10.9997 10.9997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7470-0.6619 ( 8874 PWs) bands (ev): -40.5562 -40.5562 -40.5556 -40.5556 -40.4096 -40.4096 -40.2135 -40.2135 -15.4192 -15.4192 -15.0121 -15.0121 -5.2264 -5.2264 -4.6525 -4.6525 -2.0666 -2.0666 -1.9187 -1.9187 -1.5793 -1.5793 -0.6948 -0.6948 -0.6046 -0.6046 0.4011 0.4011 3.8353 3.8353 4.4726 4.4726 5.2869 5.2869 6.7086 6.7086 8.9781 8.9781 10.8671 10.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7470-0.4252 ( 8886 PWs) bands (ev): -40.5620 -40.5620 -40.5510 -40.5510 -40.4106 -40.4106 -40.2138 -40.2138 -15.4361 -15.4361 -15.0259 -15.0259 -5.3734 -5.3734 -4.8974 -4.8974 -1.9615 -1.9615 -1.7569 -1.7569 -1.5011 -1.5011 -0.5214 -0.5214 -0.3600 -0.3600 0.4971 0.4971 3.6620 3.6620 4.5915 4.5915 5.2008 5.2008 6.5526 6.5526 9.6464 9.6464 11.2740 11.2740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7470-0.1885 ( 8896 PWs) bands (ev): -40.5645 -40.5645 -40.5519 -40.5519 -40.4128 -40.4128 -40.2150 -40.2150 -15.4731 -15.4731 -15.0810 -15.0810 -5.6374 -5.6374 -5.1856 -5.1856 -1.8987 -1.8987 -1.3609 -1.3609 -1.1013 -1.1013 -0.3511 -0.3511 -0.2203 -0.2203 0.6107 0.6107 3.9370 3.9370 4.7903 4.7903 5.2370 5.2370 6.4187 6.4187 10.1439 10.1439 11.3047 11.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7470 0.0482 ( 8886 PWs) bands (ev): -40.5626 -40.5626 -40.5578 -40.5578 -40.4155 -40.4155 -40.2167 -40.2167 -15.5152 -15.5152 -15.1544 -15.1544 -5.9023 -5.9023 -5.4161 -5.4161 -1.8567 -1.8567 -0.8907 -0.8907 -0.5633 -0.5633 -0.2096 -0.2096 -0.1820 -0.1820 0.6707 0.6707 4.2983 4.2983 5.0342 5.0342 5.7736 5.7736 6.3414 6.3414 9.9163 9.9163 10.8019 10.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7470 0.2849 ( 8888 PWs) bands (ev): -40.5667 -40.5667 -40.5571 -40.5571 -40.4179 -40.4179 -40.2178 -40.2178 -15.5478 -15.5478 -15.2184 -15.2184 -6.0659 -6.0659 -5.4941 -5.4941 -1.8156 -1.8156 -0.6260 -0.6260 -0.4624 -0.4624 -0.1136 -0.1136 0.1723 0.1723 0.5954 0.5954 4.1437 4.1437 5.8908 5.8908 6.3141 6.3141 6.5222 6.5222 9.3986 9.3986 10.5126 10.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7470-1.8454 ( 8900 PWs) bands (ev): -40.5750 -40.5750 -40.5501 -40.5501 -40.4195 -40.4195 -40.2176 -40.2176 -15.5602 -15.5602 -15.2505 -15.2505 -6.0727 -6.0727 -5.3821 -5.3821 -1.7994 -1.7994 -0.8396 -0.8396 -0.5211 -0.5211 -0.0691 -0.0691 0.3867 0.3867 0.4661 0.4661 3.9362 3.9362 6.4565 6.4565 6.5016 6.5016 6.8241 6.8241 9.3086 9.3086 10.7484 10.7484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7470-1.6087 ( 8897 PWs) bands (ev): -40.5796 -40.5796 -40.5442 -40.5442 -40.4195 -40.4195 -40.2163 -40.2163 -15.5472 -15.5472 -15.2393 -15.2393 -5.9246 -5.9246 -5.1114 -5.1114 -1.8235 -1.8235 -1.1896 -1.1896 -0.7289 -0.7289 -0.2374 -0.2374 0.1783 0.1783 0.3750 0.3750 3.8462 3.8462 6.1562 6.1562 6.6519 6.6519 6.7645 6.7645 9.7433 9.7433 11.1719 11.1719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7470-1.3720 ( 8899 PWs) bands (ev): -40.5788 -40.5788 -40.5417 -40.5417 -40.4174 -40.4174 -40.2149 -40.2149 -15.5120 -15.5120 -15.1880 -15.1880 -5.6784 -5.6784 -4.7845 -4.7845 -1.8773 -1.8773 -1.5058 -1.5058 -1.0160 -1.0160 -0.5422 -0.5422 -0.2490 -0.2490 0.2823 0.2823 3.9155 3.9155 5.5751 5.5751 6.2326 6.2326 6.9554 6.9554 9.6795 9.6795 11.2645 11.2645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7470-1.1353 ( 8875 PWs) bands (ev): -40.5728 -40.5728 -40.5436 -40.5436 -40.4139 -40.4139 -40.2141 -40.2141 -15.4670 -15.4670 -15.1143 -15.1143 -5.4254 -5.4254 -4.5535 -4.5535 -1.9458 -1.9458 -1.7173 -1.7173 -1.2939 -1.2939 -0.7579 -0.7579 -0.7024 -0.7024 0.2820 0.2820 4.1005 4.1005 4.9991 4.9991 5.7953 5.7953 7.0079 7.0079 9.0263 9.0263 10.9383 10.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7470-0.8986 ( 8876 PWs) bands (ev): -40.5640 -40.5640 -40.5491 -40.5491 -40.4108 -40.4108 -40.2137 -40.2137 -15.4309 -15.4309 -15.0464 -15.0464 -5.2533 -5.2533 -4.5175 -4.5175 -2.0429 -2.0429 -1.8654 -1.8654 -1.4825 -1.4825 -0.8403 -0.8403 -0.7716 -0.7716 0.3280 0.3280 4.2196 4.2196 4.4920 4.4920 5.4541 5.4541 6.8992 6.8992 8.6694 8.6694 10.6971 10.6971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7531 0.7531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5913-0.4638 ( 8889 PWs) bands (ev): -40.5657 -40.5657 -40.5481 -40.5481 -40.4112 -40.4112 -40.2139 -40.2139 -15.4514 -15.4514 -15.0389 -15.0389 -5.2629 -5.2629 -4.7980 -4.7980 -2.0231 -2.0231 -1.7316 -1.7316 -1.5116 -1.5116 -0.7368 -0.7368 -0.5543 -0.5543 0.4703 0.4703 4.0028 4.0028 4.8147 4.8147 5.4090 5.4090 6.5357 6.5357 9.1132 9.1132 11.0721 11.0721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9882 0.9882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5913-0.2271 ( 8897 PWs) bands (ev): -40.5702 -40.5702 -40.5473 -40.5473 -40.4139 -40.4139 -40.2149 -40.2149 -15.4944 -15.4944 -15.0975 -15.0975 -5.5400 -5.5400 -5.1275 -5.1275 -1.9398 -1.9398 -1.3852 -1.3852 -1.0763 -1.0763 -0.5150 -0.5150 -0.3121 -0.3121 0.5268 0.5268 4.2299 4.2299 4.9962 4.9962 5.5379 5.5379 6.3613 6.3613 9.8167 9.8167 11.3324 11.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5913 0.0096 ( 8904 PWs) bands (ev): -40.5700 -40.5700 -40.5516 -40.5516 -40.4165 -40.4165 -40.2167 -40.2167 -15.5349 -15.5349 -15.1667 -15.1667 -5.8486 -5.8486 -5.4204 -5.4204 -1.8995 -1.8995 -0.9349 -0.9349 -0.5161 -0.5161 -0.2493 -0.2493 -0.1258 -0.1258 0.5842 0.5842 4.4070 4.4070 5.3478 5.3478 5.9018 5.9018 6.3396 6.3396 9.8390 9.8390 10.8884 10.8884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5913 0.2463 ( 8881 PWs) bands (ev): -40.5652 -40.5652 -40.5592 -40.5592 -40.4181 -40.4181 -40.2181 -40.2181 -15.5589 -15.5589 -15.2207 -15.2207 -6.0690 -6.0690 -5.5705 -5.5705 -1.8496 -1.8496 -0.5991 -0.5991 -0.3591 -0.3591 -0.0589 -0.0589 0.2463 0.2463 0.5936 0.5936 4.2501 4.2501 6.0559 6.0559 6.1497 6.1497 6.6427 6.6427 9.2668 9.2668 10.3744 10.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5913 0.4830 ( 8885 PWs) bands (ev): -40.5674 -40.5674 -40.5576 -40.5576 -40.4187 -40.4187 -40.2182 -40.2182 -15.5588 -15.5588 -15.2412 -15.2412 -6.1277 -6.1277 -5.5237 -5.5237 -1.8031 -1.8031 -0.5523 -0.5523 -0.4708 -0.4708 -0.0418 -0.0418 0.4246 0.4246 0.5265 0.5265 4.0449 4.0449 6.3362 6.3362 6.3761 6.3761 6.7551 6.7551 9.0824 9.0824 10.4093 10.4093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5913-1.6473 ( 8892 PWs) bands (ev): -40.5729 -40.5729 -40.5502 -40.5502 -40.4181 -40.4181 -40.2170 -40.2170 -15.5347 -15.5347 -15.2213 -15.2213 -6.0088 -6.0088 -5.2898 -5.2898 -1.7868 -1.7868 -0.8379 -0.8379 -0.6434 -0.6434 -0.2171 -0.2171 0.0975 0.0975 0.4846 0.4846 3.9444 3.9444 5.8058 5.8058 6.3977 6.3977 6.6606 6.6606 9.6271 9.6271 10.9961 10.9961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5913-1.4106 ( 8891 PWs) bands (ev): -40.5737 -40.5737 -40.5457 -40.5457 -40.4160 -40.4160 -40.2153 -40.2153 -15.4939 -15.4939 -15.1670 -15.1670 -5.7543 -5.7543 -4.9436 -4.9436 -1.8241 -1.8241 -1.2349 -1.2349 -0.9992 -0.9992 -0.4580 -0.4580 -0.3201 -0.3201 0.3442 0.3442 4.0005 4.0005 5.1316 5.1316 5.8757 5.8757 6.9097 6.9097 9.8546 9.8546 11.3798 11.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5913-1.1739 ( 8885 PWs) bands (ev): -40.5695 -40.5695 -40.5459 -40.5459 -40.4129 -40.4129 -40.2141 -40.2141 -15.4509 -15.4509 -15.0969 -15.0969 -5.4551 -5.4551 -4.6208 -4.6208 -1.9488 -1.9488 -1.6037 -1.6037 -1.3501 -1.3501 -0.7055 -0.7055 -0.6558 -0.6558 0.2820 0.2820 4.1318 4.1318 4.7110 4.7110 5.4627 5.4627 7.0259 7.0259 9.2164 9.2164 11.0863 11.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6192 0.6192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5913-0.9372 ( 8867 PWs) bands (ev): -40.5618 -40.5618 -40.5507 -40.5507 -40.4103 -40.4103 -40.2136 -40.2136 -15.4232 -15.4232 -15.0381 -15.0381 -5.2211 -5.2211 -4.4702 -4.4702 -2.1120 -2.1120 -1.8383 -1.8383 -1.5363 -1.5363 -0.8538 -0.8538 -0.8167 -0.8167 0.3153 0.3153 4.1121 4.1121 4.6530 4.6530 5.3001 5.3001 6.9682 6.9682 8.5209 8.5209 10.7237 10.7237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5913-0.7005 ( 8871 PWs) bands (ev): -40.5583 -40.5583 -40.5536 -40.5536 -40.4096 -40.4096 -40.2135 -40.2135 -15.4234 -15.4234 -15.0155 -15.0155 -5.1420 -5.1420 -4.5473 -4.5473 -2.1428 -2.1428 -1.8902 -1.8902 -1.6057 -1.6057 -0.8504 -0.8504 -0.7726 -0.7726 0.3952 0.3952 4.0108 4.0108 4.6938 4.6938 5.3444 5.3444 6.7692 6.7692 8.4892 8.4892 10.7115 10.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4355-0.2657 ( 8914 PWs) bands (ev): -40.5754 -40.5754 -40.5433 -40.5433 -40.4152 -40.4152 -40.2147 -40.2147 -15.5166 -15.5166 -15.1148 -15.1148 -5.4009 -5.4009 -5.0578 -5.0578 -1.9870 -1.9870 -1.5001 -1.5001 -1.1110 -1.1110 -0.6069 -0.6069 -0.4731 -0.4731 0.5470 0.5470 4.5027 4.5027 5.3514 5.3514 5.6300 5.6300 6.4325 6.4325 9.4863 9.4863 11.3930 11.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4355-0.0290 ( 8909 PWs) bands (ev): -40.5769 -40.5769 -40.5456 -40.5456 -40.4178 -40.4178 -40.2162 -40.2162 -15.5571 -15.5571 -15.1790 -15.1790 -5.7109 -5.7109 -5.3675 -5.3675 -1.9510 -1.9510 -1.1643 -1.1643 -0.6269 -0.6269 -0.2523 -0.2523 -0.0980 -0.0980 0.5385 0.5385 4.5894 4.5894 5.6721 5.6721 5.8260 5.8260 6.5690 6.5690 9.7987 9.7987 11.1449 11.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4355 0.2077 ( 8888 PWs) bands (ev): -40.5732 -40.5732 -40.5517 -40.5517 -40.4188 -40.4188 -40.2178 -40.2178 -15.5745 -15.5745 -15.2209 -15.2209 -5.9699 -5.9699 -5.5674 -5.5674 -1.9081 -1.9081 -0.8069 -0.8069 -0.3428 -0.3428 -0.0102 -0.0102 0.2825 0.2825 0.5085 0.5085 4.4380 4.4380 5.9049 5.9049 6.2404 6.2404 6.8146 6.8146 9.3834 9.3834 10.5430 10.5430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4355 0.4444 ( 8878 PWs) bands (ev): -40.5655 -40.5655 -40.5593 -40.5593 -40.4184 -40.4184 -40.2183 -40.2183 -15.5638 -15.5638 -15.2270 -15.2270 -6.0832 -6.0832 -5.5883 -5.5883 -1.8547 -1.8547 -0.5866 -0.5866 -0.3431 -0.3431 -0.0266 -0.0266 0.3287 0.3287 0.5681 0.5681 4.2407 4.2407 6.1415 6.1415 6.2016 6.2016 6.7294 6.7294 9.1589 9.1589 10.3387 10.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4355 0.6811 ( 8901 PWs) bands (ev): -40.5654 -40.5654 -40.5570 -40.5570 -40.4169 -40.4169 -40.2173 -40.2173 -15.5291 -15.5291 -15.1958 -15.1958 -6.0161 -6.0161 -5.4205 -5.4205 -1.8126 -1.8126 -0.7149 -0.7149 -0.5278 -0.5278 -0.1744 -0.1744 -0.0284 -0.0284 0.6244 0.6244 4.1320 4.1320 5.4384 5.4384 6.1713 6.1713 6.4764 6.4764 9.6312 9.6312 10.7563 10.7563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9064 0.9064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4355-1.4492 ( 8899 PWs) bands (ev): -40.5677 -40.5677 -40.5507 -40.5507 -40.4146 -40.4146 -40.2155 -40.2155 -15.4822 -15.4822 -15.1377 -15.1377 -5.7953 -5.7953 -5.1165 -5.1165 -1.8129 -1.8129 -1.1557 -1.1557 -0.9342 -0.9342 -0.3544 -0.3544 -0.3118 -0.3118 0.5172 0.5172 4.1865 4.1865 4.6238 4.6238 5.5534 5.5534 6.7526 6.7526 10.0591 10.0591 11.4404 11.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4355-1.2125 ( 8891 PWs) bands (ev): -40.5654 -40.5654 -40.5491 -40.5491 -40.4119 -40.4119 -40.2141 -40.2141 -15.4398 -15.4398 -15.0725 -15.0725 -5.5020 -5.5020 -4.7877 -4.7877 -1.9273 -1.9273 -1.5240 -1.5240 -1.4198 -1.4198 -0.5508 -0.5508 -0.5078 -0.5078 0.3838 0.3838 4.0862 4.0862 4.4298 4.4298 5.1129 5.1129 6.9174 6.9174 9.6408 9.6408 11.2568 11.2568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4355-0.9758 ( 8869 PWs) bands (ev): -40.5593 -40.5593 -40.5528 -40.5528 -40.4099 -40.4099 -40.2136 -40.2136 -15.4190 -15.4190 -15.0255 -15.0255 -5.2459 -5.2459 -4.5729 -4.5729 -2.1172 -2.1172 -1.7810 -1.7810 -1.6047 -1.6047 -0.7348 -0.7348 -0.7001 -0.7001 0.3522 0.3522 3.9189 3.9189 4.7386 4.7386 5.0069 5.0069 6.9064 6.9064 8.8352 8.8352 10.9623 10.9623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4355-0.7391 ( 8885 PWs) bands (ev): -40.5605 -40.5605 -40.5517 -40.5517 -40.4099 -40.4099 -40.2136 -40.2136 -15.4296 -15.4296 -15.0173 -15.0173 -5.1184 -5.1184 -4.5634 -4.5634 -2.1595 -2.1595 -1.8223 -1.8223 -1.6500 -1.6500 -0.8855 -0.8855 -0.7904 -0.7904 0.4230 0.4230 4.0256 4.0256 4.9281 4.9281 5.2528 5.2528 6.7525 6.7525 8.4190 8.4190 10.8411 10.8411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4355-0.5024 ( 8904 PWs) bands (ev): -40.5691 -40.5691 -40.5456 -40.5456 -40.4120 -40.4120 -40.2139 -40.2139 -15.4675 -15.4675 -15.0521 -15.0521 -5.1715 -5.1715 -4.7513 -4.7513 -2.0687 -2.0687 -1.6813 -1.6813 -1.5434 -1.5434 -0.8594 -0.8594 -0.7232 -0.7232 0.5085 0.5085 4.2508 4.2508 5.1324 5.1324 5.4689 5.4689 6.5462 6.5462 8.7537 8.7537 11.0490 11.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5073 0.5073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2797-0.0677 ( 8923 PWs) bands (ev): -40.5826 -40.5826 -40.5409 -40.5409 -40.4192 -40.4192 -40.2156 -40.2156 -15.5759 -15.5759 -15.1933 -15.1933 -5.5537 -5.5537 -5.2660 -5.2660 -1.9891 -1.9891 -1.4683 -1.4683 -0.8896 -0.8896 -0.2023 -0.2023 -0.0545 -0.0545 0.5615 0.5615 4.7436 4.7436 5.5816 5.5816 6.1221 6.1221 6.8242 6.8242 9.7676 9.7676 11.3869 11.3869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2797 0.1690 ( 8899 PWs) bands (ev): -40.5801 -40.5801 -40.5451 -40.5451 -40.4199 -40.4199 -40.2169 -40.2169 -15.5889 -15.5889 -15.2232 -15.2232 -5.8043 -5.8043 -5.4789 -5.4789 -1.9556 -1.9556 -1.1399 -1.1399 -0.5583 -0.5583 0.0215 0.0215 0.2990 0.2990 0.4742 0.4742 4.6225 4.6225 5.6937 5.6937 6.4049 6.4049 6.9756 6.9756 9.6274 9.6274 10.9083 10.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2797 0.4057 ( 8886 PWs) bands (ev): -40.5728 -40.5728 -40.5517 -40.5517 -40.4185 -40.4185 -40.2176 -40.2176 -15.5703 -15.5703 -15.2138 -15.2138 -5.9515 -5.9515 -5.5548 -5.5548 -1.9106 -1.9106 -0.8161 -0.8161 -0.3468 -0.3468 -0.0474 -0.0474 0.2013 0.2013 0.5333 0.5333 4.4521 4.4521 5.8997 5.8997 6.1096 6.1096 6.7393 6.7393 9.4560 9.4560 10.5941 10.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2797 0.6424 ( 8885 PWs) bands (ev): -40.5635 -40.5635 -40.5580 -40.5580 -40.4161 -40.4161 -40.2170 -40.2170 -15.5273 -15.5273 -15.1698 -15.1698 -5.9393 -5.9393 -5.4619 -5.4619 -1.8667 -1.8667 -0.8069 -0.8069 -0.4564 -0.4564 -0.1906 -0.1906 -0.1300 -0.1300 0.6614 0.6614 4.3136 4.3136 5.2184 5.2184 5.9509 5.9509 6.3261 6.3261 9.7714 9.7714 10.7497 10.7497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2797 0.8791 ( 8901 PWs) bands (ev): -40.5616 -40.5616 -40.5557 -40.5557 -40.4135 -40.4135 -40.2155 -40.2155 -15.4752 -15.4752 -15.1064 -15.1064 -5.7772 -5.7772 -5.2322 -5.2322 -1.8450 -1.8450 -1.2120 -1.2120 -0.9410 -0.9410 -0.2968 -0.2968 -0.2098 -0.2098 0.6737 0.6737 4.0840 4.0840 4.5429 4.5429 5.2986 5.2986 6.5600 6.5600 10.2221 10.2221 11.3295 11.3295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2797-1.2512 ( 8882 PWs) bands (ev): -40.5612 -40.5612 -40.5524 -40.5524 -40.4110 -40.4110 -40.2140 -40.2140 -15.4329 -15.4329 -15.0461 -15.0461 -5.5344 -5.5344 -4.9567 -4.9567 -1.9013 -1.9013 -1.5788 -1.5788 -1.4346 -1.4346 -0.3866 -0.3866 -0.3250 -0.3250 0.5573 0.5573 3.6439 3.6439 4.5850 4.5850 4.8387 4.8387 6.7481 6.7481 10.0652 10.0652 11.3375 11.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2797-1.0145 ( 8862 PWs) bands (ev): -40.5569 -40.5569 -40.5549 -40.5549 -40.4096 -40.4096 -40.2135 -40.2135 -15.4172 -15.4172 -15.0120 -15.0120 -5.3104 -5.3104 -4.7512 -4.7512 -2.0663 -2.0663 -1.7381 -1.7381 -1.6610 -1.6610 -0.5489 -0.5489 -0.4765 -0.4765 0.4398 0.4398 3.5808 3.5808 4.7207 4.7207 4.8603 4.8603 6.7650 6.7650 9.3978 9.3978 11.0861 11.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2797-0.7778 ( 8888 PWs) bands (ev): -40.5622 -40.5622 -40.5504 -40.5504 -40.4102 -40.4102 -40.2136 -40.2136 -15.4355 -15.4355 -15.0194 -15.0194 -5.1798 -5.1798 -4.6926 -4.6926 -2.1098 -2.1098 -1.7446 -1.7446 -1.6618 -1.6618 -0.7877 -0.7877 -0.6369 -0.6369 0.4506 0.4506 3.9038 3.9038 4.9463 4.9463 5.1776 5.1776 6.6466 6.6466 8.8186 8.8186 11.0690 11.0691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2797-0.5411 ( 8931 PWs) bands (ev): -40.5715 -40.5715 -40.5441 -40.5441 -40.4129 -40.4129 -40.2140 -40.2140 -15.4810 -15.4810 -15.0665 -15.0665 -5.1734 -5.1734 -4.7874 -4.7874 -2.0620 -2.0620 -1.6649 -1.6649 -1.4849 -1.4849 -0.8516 -0.8516 -0.7368 -0.7368 0.5333 0.5333 4.3673 4.3673 5.2697 5.2697 5.5003 5.5003 6.5303 6.5303 8.7870 8.7870 11.1164 11.1164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0926 0.0926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2797-0.3044 ( 8913 PWs) bands (ev): -40.5793 -40.5793 -40.5405 -40.5405 -40.4165 -40.4165 -40.2146 -40.2146 -15.5350 -15.5350 -15.1337 -15.1337 -5.3084 -5.3084 -5.0016 -5.0016 -2.0214 -2.0214 -1.6383 -1.6383 -1.1842 -1.1842 -0.5894 -0.5894 -0.5193 -0.5193 0.5831 0.5831 4.6860 4.6860 5.4872 5.4872 5.7801 5.7801 6.5903 6.5903 9.3222 9.3222 11.4303 11.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2111 0.2111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2479 0.2608 ( 8899 PWs) bands (ev): -40.5756 -40.5756 -40.5496 -40.5496 -40.4194 -40.4194 -40.2176 -40.2176 -15.5754 -15.5754 -15.2331 -15.2331 -5.9856 -5.9856 -5.4895 -5.4895 -1.8816 -1.8816 -0.8942 -0.8942 -0.4222 -0.4222 -0.0095 -0.0095 0.3981 0.3981 0.4263 0.4263 4.2893 4.2893 6.0677 6.0677 6.3979 6.3979 6.8881 6.8881 9.4120 9.4120 10.6172 10.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2479 0.4975 ( 8894 PWs) bands (ev): -40.5672 -40.5672 -40.5567 -40.5567 -40.4178 -40.4178 -40.2178 -40.2178 -15.5540 -15.5540 -15.2114 -15.2114 -6.0306 -6.0306 -5.5368 -5.5368 -1.8524 -1.8524 -0.6682 -0.6682 -0.3751 -0.3751 -0.0988 -0.0988 0.1453 0.1453 0.5960 0.5960 4.2828 4.2828 5.8851 5.8851 6.1323 6.1323 6.5518 6.5518 9.4337 9.4337 10.4644 10.4644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2479 0.7342 ( 8892 PWs) bands (ev): -40.5622 -40.5622 -40.5583 -40.5583 -40.4155 -40.4155 -40.2167 -40.2167 -15.5125 -15.5125 -15.1575 -15.1575 -5.9181 -5.9181 -5.3971 -5.3971 -1.8404 -1.8404 -0.8852 -0.8852 -0.5785 -0.5785 -0.2078 -0.2078 -0.1889 -0.1889 0.6696 0.6696 4.2682 4.2682 4.9972 4.9972 5.7877 5.7877 6.3958 6.3958 9.9131 9.9131 10.8214 10.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2479 0.9709 ( 8891 PWs) bands (ev): -40.5640 -40.5640 -40.5523 -40.5523 -40.4129 -40.4129 -40.2149 -40.2149 -15.4653 -15.4653 -15.0901 -15.0901 -5.6851 -5.6851 -5.1286 -5.1286 -1.8543 -1.8543 -1.3611 -1.3611 -1.0889 -1.0889 -0.3608 -0.3608 -0.2577 -0.2577 0.5968 0.5968 4.0322 4.0322 4.5233 4.5233 5.2173 5.2173 6.6005 6.6005 10.1846 10.1846 11.3148 11.3148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2479 1.2076 ( 8889 PWs) bands (ev): -40.5615 -40.5615 -40.5515 -40.5515 -40.4106 -40.4106 -40.2138 -40.2138 -15.4292 -15.4292 -15.0340 -15.0340 -5.4189 -5.4189 -4.8429 -4.8429 -1.9416 -1.9416 -1.7442 -1.7442 -1.4812 -1.4812 -0.5010 -0.5010 -0.4107 -0.4107 0.4657 0.4657 3.7413 3.7413 4.4604 4.4604 5.0693 5.0693 6.7203 6.7203 9.6901 9.6901 11.2292 11.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2479-0.9227 ( 8874 PWs) bands (ev): -40.5562 -40.5562 -40.5556 -40.5556 -40.4096 -40.4096 -40.2135 -40.2135 -15.4193 -15.4193 -15.0121 -15.0121 -5.2264 -5.2264 -4.6526 -4.6526 -2.0672 -2.0672 -1.9194 -1.9194 -1.5776 -1.5776 -0.6947 -0.6947 -0.6047 -0.6047 0.4007 0.4007 3.8351 3.8351 4.4742 4.4742 5.2851 5.2851 6.7089 6.7089 8.9782 8.9782 10.8666 10.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2479-0.6860 ( 8882 PWs) bands (ev): -40.5645 -40.5645 -40.5487 -40.5487 -40.4107 -40.4107 -40.2137 -40.2137 -15.4410 -15.4410 -15.0346 -15.0346 -5.1811 -5.1811 -4.6091 -4.6091 -2.0496 -2.0496 -1.8875 -1.8875 -1.5228 -1.5228 -0.8656 -0.8656 -0.7490 -0.7490 0.4217 0.4217 4.1923 4.1923 4.6229 4.6229 5.5973 5.5973 6.6571 6.6571 8.6257 8.6257 10.7010 10.7010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2479-0.4493 ( 8907 PWs) bands (ev): -40.5734 -40.5734 -40.5432 -40.5432 -40.4138 -40.4138 -40.2141 -40.2141 -15.4859 -15.4859 -15.0924 -15.0924 -5.2987 -5.2987 -4.7194 -4.7194 -1.9846 -1.9846 -1.7465 -1.7465 -1.3278 -1.3278 -0.7914 -0.7914 -0.7120 -0.7120 0.4636 0.4636 4.3990 4.3990 4.9589 4.9589 5.9225 5.9225 6.6047 6.6047 8.9515 8.9515 10.9472 10.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2479-0.2126 ( 8914 PWs) bands (ev): -40.5794 -40.5794 -40.5413 -40.5413 -40.4172 -40.4172 -40.2149 -40.2149 -15.5350 -15.5350 -15.1615 -15.1615 -5.5361 -5.5361 -4.9701 -4.9701 -1.9459 -1.9459 -1.5584 -1.5584 -1.0195 -1.0195 -0.5089 -0.5089 -0.3287 -0.3287 0.4802 0.4802 4.3727 4.3727 5.4581 5.4581 6.2159 6.2159 6.5792 6.5792 9.6069 9.6069 11.2679 11.2679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6943 0.6943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2479 0.0241 ( 8912 PWs) bands (ev): -40.5802 -40.5802 -40.5438 -40.5438 -40.4193 -40.4193 -40.2163 -40.2163 -15.5688 -15.5688 -15.2146 -15.2146 -5.7990 -5.7990 -5.2708 -5.2708 -1.9154 -1.9154 -1.2516 -1.2516 -0.6823 -0.6823 -0.1685 -0.1685 0.1266 0.1266 0.4698 0.4698 4.3145 4.3145 5.9487 5.9487 6.2930 6.2930 6.7804 6.7804 9.7773 9.7773 11.0762 11.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0921 0.4589 ( 8904 PWs) bands (ev): -40.5734 -40.5734 -40.5498 -40.5498 -40.4180 -40.4180 -40.2170 -40.2170 -15.5483 -15.5483 -15.2057 -15.2057 -5.9392 -5.9392 -5.3775 -5.3775 -1.8537 -1.8537 -0.9223 -0.9223 -0.5091 -0.5091 -0.1883 -0.1883 0.0540 0.0540 0.5112 0.5112 4.2184 4.2184 5.7550 5.7550 6.2712 6.2712 6.5235 6.5235 9.6926 9.6926 10.8262 10.8262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0921 0.6956 ( 8884 PWs) bands (ev): -40.5638 -40.5638 -40.5557 -40.5557 -40.4148 -40.4148 -40.2162 -40.2162 -15.5036 -15.5036 -15.1379 -15.1379 -5.8483 -5.8483 -5.3535 -5.3535 -1.8568 -1.8568 -1.0073 -1.0073 -0.6912 -0.6912 -0.2555 -0.2555 -0.1974 -0.1974 0.6583 0.6583 4.2626 4.2626 4.8768 4.8768 5.6170 5.6170 6.3818 6.3818 10.0380 10.0380 10.9282 10.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0921 0.9323 ( 8892 PWs) bands (ev): -40.5590 -40.5590 -40.5563 -40.5563 -40.4120 -40.4120 -40.2148 -40.2148 -15.4566 -15.4566 -15.0648 -15.0648 -5.6613 -5.6613 -5.1950 -5.1950 -1.8777 -1.8777 -1.4009 -1.4009 -1.1829 -1.1829 -0.2628 -0.2628 -0.1949 -0.1949 0.7124 0.7124 3.6952 3.6952 4.7500 4.7500 4.9378 4.9378 6.4866 6.4866 10.3452 10.3452 11.3382 11.3382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0921 1.1690 ( 8886 PWs) bands (ev): -40.5586 -40.5586 -40.5538 -40.5538 -40.4101 -40.4101 -40.2137 -40.2137 -15.4241 -15.4241 -15.0144 -15.0144 -5.4581 -5.4581 -4.9889 -4.9889 -1.9162 -1.9162 -1.7405 -1.7405 -1.5308 -1.5308 -0.3198 -0.3198 -0.2649 -0.2649 0.6238 0.6238 3.3449 3.3449 4.4711 4.4711 4.9704 4.9704 6.5945 6.5945 10.0976 10.0976 11.5489 11.5489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0921 1.4057 ( 8885 PWs) bands (ev): -40.5573 -40.5573 -40.5545 -40.5545 -40.4096 -40.4096 -40.2135 -40.2135 -15.4188 -15.4188 -15.0072 -15.0072 -5.3297 -5.3297 -4.8245 -4.8245 -1.9728 -1.9728 -1.8896 -1.8896 -1.5785 -1.5785 -0.4880 -0.4880 -0.3967 -0.3967 0.4842 0.4842 3.5221 3.5221 4.4212 4.4212 5.1469 5.1469 6.6272 6.6272 9.5869 9.5869 11.2440 11.2440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0921-0.7246 ( 8895 PWs) bands (ev): -40.5654 -40.5654 -40.5484 -40.5484 -40.4113 -40.4113 -40.2139 -40.2139 -15.4443 -15.4443 -15.0472 -15.0472 -5.3204 -5.3204 -4.7289 -4.7289 -1.9513 -1.9513 -1.8274 -1.8274 -1.4339 -1.4339 -0.7222 -0.7222 -0.5762 -0.5762 0.4105 0.4105 4.1386 4.1386 4.4734 4.4734 5.4720 5.4720 6.6625 6.6625 9.1577 9.1577 10.9502 10.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4493 0.4493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0921-0.4879 ( 8906 PWs) bands (ev): -40.5750 -40.5750 -40.5425 -40.5425 -40.4147 -40.4147 -40.2143 -40.2143 -15.4912 -15.4912 -15.1180 -15.1180 -5.4112 -5.4112 -4.7060 -4.7060 -1.9359 -1.9359 -1.7180 -1.7180 -1.2321 -1.2321 -0.7209 -0.7209 -0.6313 -0.6313 0.4007 0.4007 4.2741 4.2741 5.0484 5.0484 6.0112 6.0112 6.7267 6.7267 9.1652 9.1652 11.0030 11.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0921-0.2512 ( 8911 PWs) bands (ev): -40.5824 -40.5824 -40.5392 -40.5392 -40.4185 -40.4185 -40.2147 -40.2147 -15.5405 -15.5405 -15.1910 -15.1910 -5.5696 -5.5696 -4.7972 -4.7972 -1.9473 -1.9473 -1.7086 -1.7086 -1.0909 -1.0909 -0.5019 -0.5019 -0.1914 -0.1914 0.4053 0.4053 4.1071 4.1071 5.7837 5.7837 6.5198 6.5198 6.7490 6.7490 9.6078 9.6078 11.2316 11.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0921-0.0145 ( 8924 PWs) bands (ev): -40.5849 -40.5849 -40.5396 -40.5396 -40.4207 -40.4207 -40.2156 -40.2156 -15.5722 -15.5722 -15.2385 -15.2385 -5.7554 -5.7554 -5.0105 -5.0105 -1.9223 -1.9223 -1.5595 -1.5595 -0.9231 -0.9231 -0.1820 -0.1820 0.2399 0.2399 0.4043 0.4043 4.0235 4.0235 6.2854 6.2854 6.5986 6.5986 6.9391 6.9391 9.8618 9.8618 11.1586 11.1586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0921 0.2222 ( 8922 PWs) bands (ev): -40.5815 -40.5815 -40.5437 -40.5437 -40.4203 -40.4203 -40.2166 -40.2166 -15.5747 -15.5747 -15.2439 -15.2439 -5.9006 -5.9006 -5.2443 -5.2443 -1.8796 -1.8796 -1.2351 -1.2351 -0.6731 -0.6731 -0.0754 -0.0754 0.3441 0.3441 0.4149 0.4149 4.0728 4.0728 6.3227 6.3227 6.5081 6.5081 6.9475 6.9475 9.6891 9.6891 10.9854 10.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0637 0.6570 ( 8895 PWs) bands (ev): -40.5681 -40.5681 -40.5503 -40.5503 -40.4145 -40.4145 -40.2155 -40.2155 -15.4906 -15.4906 -15.1280 -15.1280 -5.7533 -5.7533 -5.1694 -5.1694 -1.8465 -1.8465 -1.2103 -1.2103 -0.8837 -0.8837 -0.3749 -0.3749 -0.2711 -0.2711 0.5359 0.5359 4.2532 4.2532 4.6951 4.6951 5.5956 5.5956 6.5650 6.5650 10.0495 10.0495 11.1900 11.1900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0637 0.8937 ( 8892 PWs) bands (ev): -40.5595 -40.5595 -40.5549 -40.5549 -40.4114 -40.4114 -40.2144 -40.2144 -15.4462 -15.4462 -15.0498 -15.0498 -5.6081 -5.6081 -5.1355 -5.1355 -1.8818 -1.8818 -1.5025 -1.5025 -1.2940 -1.2940 -0.2815 -0.2815 -0.2046 -0.2046 0.6947 0.6947 3.5746 3.5746 4.6806 4.6806 4.8955 4.8955 6.5330 6.5330 10.3290 10.3290 11.4384 11.4384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0637 1.1304 ( 8880 PWs) bands (ev): -40.5566 -40.5566 -40.5554 -40.5554 -40.4098 -40.4098 -40.2135 -40.2135 -15.4191 -15.4191 -15.0030 -15.0030 -5.4777 -5.4777 -5.0481 -5.0481 -1.9087 -1.9087 -1.7242 -1.7242 -1.5824 -1.5824 -0.2562 -0.2562 -0.1831 -0.1831 0.7331 0.7331 3.1236 3.1236 4.4176 4.4176 4.9373 4.9373 6.5691 6.5691 10.2814 10.2814 11.7632 11.7632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0637 1.3671 ( 8870 PWs) bands (ev): -40.5575 -40.5575 -40.5545 -40.5545 -40.4098 -40.4098 -40.2135 -40.2135 -15.4193 -15.4193 -15.0070 -15.0070 -5.4363 -5.4363 -4.9702 -4.9702 -1.9254 -1.9254 -1.7746 -1.7746 -1.5740 -1.5740 -0.3091 -0.3091 -0.2734 -0.2734 0.6257 0.6257 3.2770 3.2770 4.4322 4.4322 4.9719 4.9719 6.6068 6.6068 10.0740 10.0740 11.5590 11.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0637 1.6038 ( 8891 PWs) bands (ev): -40.5649 -40.5649 -40.5496 -40.5496 -40.4118 -40.4118 -40.2142 -40.2142 -15.4475 -15.4475 -15.0605 -15.0605 -5.4916 -5.4916 -4.9063 -4.9063 -1.8965 -1.8965 -1.6423 -1.6423 -1.3314 -1.3314 -0.5224 -0.5224 -0.3885 -0.3885 0.4640 0.4640 3.9889 3.9889 4.4539 4.4539 5.2313 5.2313 6.6786 6.6786 9.7712 9.7712 11.2518 11.2518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0637-0.5265 ( 8892 PWs) bands (ev): -40.5747 -40.5747 -40.5438 -40.5438 -40.4154 -40.4154 -40.2147 -40.2147 -15.4937 -15.4937 -15.1414 -15.1414 -5.5876 -5.5876 -4.8308 -4.8308 -1.8790 -1.8790 -1.5107 -1.5107 -1.0842 -1.0842 -0.5816 -0.5816 -0.4607 -0.4607 0.3540 0.3540 4.1489 4.1489 5.0541 5.0541 5.9304 5.9304 6.8039 6.8039 9.5932 9.5932 11.1804 11.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0637-0.2898 ( 8904 PWs) bands (ev): -40.5833 -40.5833 -40.5392 -40.5392 -40.4193 -40.4193 -40.2149 -40.2149 -15.5401 -15.5401 -15.2180 -15.2180 -5.6804 -5.6804 -4.7676 -4.7676 -1.9207 -1.9207 -1.6650 -1.6650 -1.0179 -1.0179 -0.4404 -0.4404 -0.0271 -0.0271 0.3123 0.3123 3.8741 3.8741 6.0096 6.0096 6.6142 6.6142 6.8983 6.8983 9.7493 9.7493 11.2422 11.2422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0637-0.0531 ( 8919 PWs) bands (ev): -40.5873 -40.5873 -40.5376 -40.5376 -40.4216 -40.4216 -40.2152 -40.2152 -15.5680 -15.5680 -15.2617 -15.2617 -5.7650 -5.7650 -4.7982 -4.7982 -1.9449 -1.9449 -1.7381 -1.7381 -1.0014 -1.0014 -0.1912 -0.1912 0.2575 0.2575 0.3942 0.3942 3.7395 3.7395 6.5838 6.5838 6.8420 6.8420 7.0109 7.0109 9.9400 9.9400 11.1201 11.1201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0637 0.1836 ( 8911 PWs) bands (ev): -40.5852 -40.5852 -40.5396 -40.5396 -40.4211 -40.4211 -40.2156 -40.2156 -15.5662 -15.5662 -15.2575 -15.2575 -5.8300 -5.8300 -4.9428 -4.9428 -1.8965 -1.8965 -1.5440 -1.5440 -0.8946 -0.8946 -0.1713 -0.1713 0.2623 0.2623 0.4015 0.4015 3.7938 3.7938 6.5203 6.5203 6.7650 6.7650 6.9576 6.9576 9.8696 9.8696 11.1267 11.1267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0637 0.4203 ( 8907 PWs) bands (ev): -40.5779 -40.5779 -40.5445 -40.5445 -40.4182 -40.4182 -40.2160 -40.2160 -15.5363 -15.5363 -15.2070 -15.2070 -5.8357 -5.8357 -5.0990 -5.0990 -1.8446 -1.8446 -1.2274 -1.2274 -0.7635 -0.7635 -0.3336 -0.3336 -0.0234 -0.0234 0.3890 0.3890 4.0164 4.0164 5.7356 5.7356 6.4083 6.4083 6.6842 6.6842 9.8300 9.8300 11.1824 11.1824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2194 0.8550 ( 8881 PWs) bands (ev): -40.5614 -40.5614 -40.5522 -40.5522 -40.4110 -40.4110 -40.2140 -40.2140 -15.4354 -15.4354 -15.0431 -15.0431 -5.5206 -5.5206 -4.9736 -4.9736 -1.8951 -1.8951 -1.6291 -1.6291 -1.4076 -1.4076 -0.3896 -0.3896 -0.3089 -0.3089 0.5612 0.5612 3.6531 3.6531 4.5239 4.5239 4.9575 4.9575 6.6781 6.6781 10.0501 10.0501 11.3732 11.3732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2194 1.0917 ( 8866 PWs) bands (ev): -40.5561 -40.5561 -40.5557 -40.5557 -40.4096 -40.4096 -40.2134 -40.2134 -15.4160 -15.4160 -14.9997 -14.9997 -5.4573 -5.4573 -5.0183 -5.0183 -1.9159 -1.9159 -1.7529 -1.7529 -1.6113 -1.6113 -0.2638 -0.2638 -0.2030 -0.2030 0.7116 0.7116 3.0979 3.0979 4.4138 4.4138 4.9384 4.9384 6.5940 6.5940 10.2114 10.2114 11.6643 11.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2194 1.3284 ( 8876 PWs) bands (ev): -40.5566 -40.5566 -40.5558 -40.5558 -40.4100 -40.4100 -40.2137 -40.2137 -15.4231 -15.4231 -15.0113 -15.0113 -5.5047 -5.5047 -5.0619 -5.0619 -1.9015 -1.9015 -1.6870 -1.6870 -1.5337 -1.5337 -0.2605 -0.2605 -0.1833 -0.1833 0.7316 0.7316 3.1786 3.1786 4.4958 4.4958 4.8922 4.8922 6.5753 6.5753 10.3009 10.3009 11.6349 11.6349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2194 1.5651 ( 8892 PWs) bands (ev): -40.5628 -40.5628 -40.5526 -40.5526 -40.4122 -40.4122 -40.2146 -40.2146 -15.4539 -15.4539 -15.0729 -15.0729 -5.6379 -5.6379 -5.0862 -5.0862 -1.8622 -1.8622 -1.4510 -1.4510 -1.2027 -1.2027 -0.3604 -0.3604 -0.2623 -0.2623 0.6026 0.6026 3.8710 3.8710 4.5292 4.5292 5.0776 5.0776 6.6310 6.6310 10.2009 10.2009 11.3740 11.3740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2194 1.8018 ( 8889 PWs) bands (ev): -40.5724 -40.5724 -40.5471 -40.5471 -40.4157 -40.4157 -40.2155 -40.2155 -15.4975 -15.4975 -15.1593 -15.1593 -5.7706 -5.7706 -5.0408 -5.0408 -1.8242 -1.8242 -1.2070 -1.2070 -0.9154 -0.9154 -0.4092 -0.4092 -0.3087 -0.3087 0.4101 0.4101 4.1000 4.1000 5.0185 5.0185 5.8500 5.8500 6.7764 6.7764 9.9170 9.9170 11.2910 11.2910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2194-0.3285 ( 8905 PWs) bands (ev): -40.5816 -40.5816 -40.5416 -40.5416 -40.4195 -40.4195 -40.2156 -40.2156 -15.5379 -15.5379 -15.2370 -15.2370 -5.8383 -5.8383 -4.9119 -4.9119 -1.8519 -1.8519 -1.3982 -1.3982 -0.8664 -0.8664 -0.3439 -0.3439 0.1002 0.1002 0.2904 0.2904 3.7532 3.7532 6.1152 6.1152 6.5924 6.5924 6.9464 6.9464 9.8272 9.8272 11.2858 11.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2194-0.0918 ( 8911 PWs) bands (ev): -40.5870 -40.5870 -40.5381 -40.5381 -40.4218 -40.4218 -40.2153 -40.2153 -15.5592 -15.5592 -15.2777 -15.2777 -5.8375 -5.8375 -4.7643 -4.7643 -1.9232 -1.9232 -1.6803 -1.6803 -0.9265 -0.9265 -0.1880 -0.1880 0.1690 0.1690 0.4632 0.4632 3.5634 3.5634 6.7143 6.7143 6.9898 6.9898 7.0161 7.0161 9.9411 9.9411 11.1183 11.1183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2194 0.1449 ( 8919 PWs) bands (ev): -40.5865 -40.5865 -40.5379 -40.5379 -40.4213 -40.4213 -40.2151 -40.2151 -15.5523 -15.5523 -15.2672 -15.2672 -5.7983 -5.7983 -4.7156 -4.7156 -1.9325 -1.9325 -1.7120 -1.7120 -0.9524 -0.9524 -0.2666 -0.2666 0.1624 0.1624 0.3606 0.3606 3.5861 3.5861 6.5566 6.5566 6.8910 6.8910 7.0663 7.0663 9.9250 9.9250 11.1813 11.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2194 0.3816 ( 8895 PWs) bands (ev): -40.5802 -40.5802 -40.5412 -40.5412 -40.4183 -40.4183 -40.2151 -40.2151 -15.5198 -15.5198 -15.2090 -15.2090 -5.7340 -5.7340 -4.7925 -4.7925 -1.8728 -1.8728 -1.4881 -1.4881 -0.9720 -0.9720 -0.4912 -0.4912 -0.1171 -0.1171 0.2552 0.2552 3.8158 3.8158 5.7965 5.7965 6.3565 6.3565 7.0062 7.0062 9.7514 9.7514 11.3085 11.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2194 0.6183 ( 8886 PWs) bands (ev): -40.5707 -40.5707 -40.5467 -40.5467 -40.4142 -40.4142 -40.2148 -40.2148 -15.4749 -15.4749 -15.1236 -15.1236 -5.6356 -5.6356 -4.9007 -4.9007 -1.8526 -1.8526 -1.4070 -1.4070 -1.1088 -1.1088 -0.5217 -0.5217 -0.4386 -0.4386 0.3789 0.3789 4.1855 4.1855 4.6817 4.6817 5.5966 5.5966 6.8376 6.8376 9.7882 9.7882 11.2783 11.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8710-0.5314 ( 8875 PWs) bands (ev): -40.5562 -40.5562 -40.5555 -40.5555 -40.4096 -40.4096 -40.2134 -40.2134 -15.4165 -15.4165 -15.0019 -15.0019 -5.3885 -5.3885 -4.9191 -4.9191 -1.9837 -1.9837 -1.7561 -1.7561 -1.6441 -1.6441 -0.3487 -0.3487 -0.3083 -0.3083 0.5799 0.5799 3.2560 3.2560 4.5190 4.5190 4.9577 4.9577 6.6334 6.6334 9.9079 9.9079 11.3401 11.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8710-0.2947 ( 8868 PWs) bands (ev): -40.5585 -40.5585 -40.5545 -40.5545 -40.4104 -40.4104 -40.2139 -40.2139 -15.4319 -15.4319 -15.0194 -15.0194 -5.5110 -5.5110 -5.0890 -5.0890 -1.9181 -1.9181 -1.6312 -1.6312 -1.4841 -1.4841 -0.2391 -0.2391 -0.2137 -0.2137 0.7064 0.7064 3.2592 3.2592 4.6226 4.6226 4.9394 4.9394 6.5141 6.5141 10.2639 10.2639 11.5656 11.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8710-0.0580 ( 8887 PWs) bands (ev): -40.5593 -40.5593 -40.5570 -40.5570 -40.4127 -40.4127 -40.2151 -40.2151 -15.4661 -15.4661 -15.0842 -15.0842 -5.7211 -5.7211 -5.2245 -5.2245 -1.8650 -1.8650 -1.3057 -1.3057 -1.0591 -1.0591 -0.2696 -0.2696 -0.1967 -0.1967 0.7060 0.7060 3.8619 3.8619 4.6549 4.6549 5.1155 5.1155 6.5096 6.5096 10.3067 10.3067 11.3383 11.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8710 0.1787 ( 8897 PWs) bands (ev): -40.5682 -40.5682 -40.5523 -40.5523 -40.4159 -40.4159 -40.2163 -40.2163 -15.5065 -15.5065 -15.1701 -15.1701 -5.9093 -5.9093 -5.2575 -5.2575 -1.8044 -1.8044 -0.9430 -0.9430 -0.7208 -0.7208 -0.2570 -0.2570 -0.2118 -0.2118 0.5593 0.5593 4.1284 4.1284 5.0348 5.0348 5.8726 5.8726 6.6339 6.6339 9.9203 9.9203 11.1265 11.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8710 0.4154 ( 8894 PWs) bands (ev): -40.5776 -40.5776 -40.5462 -40.5462 -40.4192 -40.4192 -40.2166 -40.2166 -15.5390 -15.5390 -15.2445 -15.2445 -5.9915 -5.9915 -5.1488 -5.1488 -1.7845 -1.7845 -1.0219 -1.0219 -0.7221 -0.7221 -0.2328 -0.2328 0.1872 0.1872 0.3935 0.3935 3.7631 3.7631 6.1479 6.1479 6.5779 6.5779 6.8467 6.8467 9.6455 9.6455 11.2255 11.2255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8710-1.7149 ( 8904 PWs) bands (ev): -40.5841 -40.5841 -40.5410 -40.5410 -40.4212 -40.4212 -40.2159 -40.2159 -15.5513 -15.5513 -15.2807 -15.2807 -5.9492 -5.9492 -4.9235 -4.9235 -1.8412 -1.8412 -1.3864 -1.3864 -0.8104 -0.8104 -0.1697 -0.1697 0.1532 0.1532 0.5009 0.5009 3.5346 3.5346 6.7027 6.7027 6.9019 6.9019 7.0396 7.0396 9.7575 9.7575 11.2072 11.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8710-1.4782 ( 8908 PWs) bands (ev): -40.5851 -40.5851 -40.5387 -40.5387 -40.4208 -40.4208 -40.2151 -40.2151 -15.5377 -15.5377 -15.2658 -15.2658 -5.8205 -5.8205 -4.6881 -4.6881 -1.9131 -1.9131 -1.6360 -1.6360 -0.9123 -0.9123 -0.3377 -0.3377 0.0953 0.0953 0.2955 0.2955 3.5163 3.5163 6.4767 6.4767 6.7283 6.7283 7.2022 7.2022 9.8829 9.8829 11.2871 11.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8710-1.2415 ( 8898 PWs) bands (ev): -40.5803 -40.5803 -40.5402 -40.5402 -40.4178 -40.4178 -40.2146 -40.2146 -15.5024 -15.5024 -15.2043 -15.2043 -5.6625 -5.6625 -4.5825 -4.5825 -1.9230 -1.9230 -1.6214 -1.6214 -1.0600 -1.0600 -0.6090 -0.6090 -0.2319 -0.2319 0.1538 0.1538 3.7117 3.7117 5.8206 5.8206 6.2182 6.2182 7.2225 7.2225 9.5620 9.5620 11.3447 11.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8710-1.0048 ( 8885 PWs) bands (ev): -40.5714 -40.5714 -40.5449 -40.5449 -40.4138 -40.4138 -40.2142 -40.2142 -15.4595 -15.4595 -15.1181 -15.1181 -5.5138 -5.5138 -4.6330 -4.6330 -1.9266 -1.9266 -1.5275 -1.5275 -1.3025 -1.3025 -0.6702 -0.6702 -0.6250 -0.6250 0.2572 0.2572 4.0563 4.0563 4.8845 4.8845 5.5574 5.5574 7.0752 7.0752 9.3216 9.3216 11.1923 11.1923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8710-0.7681 ( 8874 PWs) bands (ev): -40.5619 -40.5619 -40.5511 -40.5511 -40.4107 -40.4107 -40.2138 -40.2138 -15.4266 -15.4266 -15.0400 -15.0400 -5.4035 -5.4035 -4.7609 -4.7609 -1.9861 -1.9861 -1.6801 -1.6801 -1.5239 -1.5239 -0.5503 -0.5503 -0.5012 -0.5012 0.4106 0.4106 3.8369 3.8369 4.5197 4.5197 4.9905 4.9905 6.8418 6.8418 9.5182 9.5182 11.1477 11.1477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7152-0.3334 ( 8880 PWs) bands (ev): -40.5622 -40.5622 -40.5515 -40.5515 -40.4110 -40.4110 -40.2140 -40.2140 -15.4455 -15.4455 -15.0312 -15.0312 -5.4532 -5.4532 -5.0528 -5.0528 -1.9593 -1.9593 -1.5836 -1.5836 -1.4672 -1.4672 -0.3946 -0.3946 -0.2397 -0.2397 0.5874 0.5874 3.5176 3.5176 4.8347 4.8347 5.0448 5.0448 6.4498 6.4498 9.9796 9.9796 11.4480 11.4480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7152-0.0967 ( 8889 PWs) bands (ev): -40.5626 -40.5626 -40.5548 -40.5548 -40.4134 -40.4134 -40.2155 -40.2155 -15.4839 -15.4839 -15.0963 -15.0963 -5.7249 -5.7249 -5.2945 -5.2945 -1.8978 -1.8978 -1.2080 -1.2080 -0.9533 -0.9533 -0.2525 -0.2525 -0.1969 -0.1969 0.6799 0.6799 3.9926 3.9926 4.8486 4.8486 5.2945 5.2945 6.3585 6.3585 10.1914 10.1914 11.2407 11.2407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7152 0.1400 ( 8894 PWs) bands (ev): -40.5625 -40.5625 -40.5590 -40.5590 -40.4162 -40.4162 -40.2170 -40.2170 -15.5217 -15.5217 -15.1762 -15.1762 -5.9718 -5.9718 -5.4229 -5.4229 -1.8329 -1.8329 -0.7906 -0.7906 -0.5092 -0.5092 -0.1811 -0.1811 -0.1331 -0.1331 0.6593 0.6593 4.2199 4.2199 5.1839 5.1839 5.9882 5.9882 6.4235 6.4235 9.7587 9.7587 10.7921 10.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7152 0.3767 ( 8902 PWs) bands (ev): -40.5717 -40.5717 -40.5526 -40.5526 -40.4187 -40.4187 -40.2176 -40.2176 -15.5462 -15.5462 -15.2414 -15.2414 -6.0935 -6.0935 -5.3821 -5.3821 -1.7753 -1.7753 -0.6761 -0.6761 -0.5984 -0.5984 -0.1291 -0.1291 0.2885 0.2885 0.5154 0.5154 3.8913 3.8913 6.1677 6.1677 6.6127 6.6127 6.6233 6.6233 9.3196 9.3196 10.7865 10.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7152 0.6134 ( 8900 PWs) bands (ev): -40.5789 -40.5789 -40.5461 -40.5461 -40.4202 -40.4202 -40.2169 -40.2169 -15.5486 -15.5486 -15.2691 -15.2691 -6.0537 -6.0537 -5.1700 -5.1700 -1.7716 -1.7716 -1.0031 -1.0031 -0.6979 -0.6979 -0.1382 -0.1382 0.2631 0.2631 0.4940 0.4940 3.6510 3.6510 6.5602 6.5602 6.7982 6.7982 6.8877 6.8877 9.4468 9.4468 11.1924 11.1924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7152-1.5169 ( 8897 PWs) bands (ev): -40.5814 -40.5814 -40.5417 -40.5417 -40.4196 -40.4196 -40.2156 -40.2156 -15.5270 -15.5270 -15.2492 -15.2492 -5.8788 -5.8788 -4.8538 -4.8538 -1.8358 -1.8358 -1.3412 -1.3412 -0.8776 -0.8776 -0.3637 -0.3637 0.0944 0.0944 0.2496 0.2496 3.6014 3.6014 6.2020 6.2020 6.5115 6.5115 7.1317 7.1317 9.8127 9.8127 11.4379 11.4379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7152-1.2802 ( 8898 PWs) bands (ev): -40.5781 -40.5781 -40.5413 -40.5413 -40.4168 -40.4168 -40.2145 -40.2145 -15.4883 -15.4883 -15.1874 -15.1874 -5.6402 -5.6402 -4.5734 -4.5734 -1.9200 -1.9200 -1.5484 -1.5484 -1.1205 -1.1205 -0.6454 -0.6454 -0.3517 -0.3517 0.1448 0.1448 3.7489 3.7489 5.6396 5.6396 6.0024 6.0024 7.2509 7.2509 9.4842 9.4842 11.4382 11.4382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7152-1.0435 ( 8877 PWs) bands (ev): -40.5704 -40.5704 -40.5450 -40.5450 -40.4131 -40.4131 -40.2139 -40.2139 -15.4473 -15.4473 -15.1057 -15.1057 -5.4197 -5.4197 -4.4724 -4.4724 -2.0071 -2.0071 -1.6090 -1.6090 -1.4004 -1.4004 -0.7701 -0.7701 -0.7598 -0.7598 0.2111 0.2111 4.0129 4.0129 5.0329 5.0329 5.4548 5.4548 7.1863 7.1863 8.9199 8.9199 11.1675 11.1676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7437 0.7437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7152-0.8068 ( 8865 PWs) bands (ev): -40.5612 -40.5612 -40.5513 -40.5513 -40.4103 -40.4103 -40.2136 -40.2136 -15.4213 -15.4213 -15.0361 -15.0361 -5.2819 -5.2819 -4.5664 -4.5664 -2.0962 -2.0962 -1.7307 -1.7307 -1.5863 -1.5863 -0.7248 -0.7248 -0.7125 -0.7125 0.3318 0.3318 3.9722 3.9722 4.7299 4.7299 4.9963 4.9963 6.9592 6.9592 8.8881 8.8881 11.0124 11.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7152-0.5701 ( 8876 PWs) bands (ev): -40.5578 -40.5578 -40.5540 -40.5540 -40.4096 -40.4096 -40.2135 -40.2135 -15.4211 -15.4211 -15.0074 -15.0074 -5.2836 -5.2836 -4.7833 -4.7833 -2.0714 -2.0714 -1.7465 -1.7465 -1.6771 -1.6771 -0.5693 -0.5693 -0.4420 -0.4420 0.4615 0.4615 3.5472 3.5472 4.7304 4.7304 4.9847 4.9847 6.6745 6.6745 9.3736 9.3736 11.1047 11.1047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5594-0.1353 ( 8894 PWs) bands (ev): -40.5687 -40.5687 -40.5498 -40.5498 -40.4144 -40.4144 -40.2155 -40.2155 -15.5041 -15.5041 -15.1122 -15.1122 -5.6599 -5.6599 -5.2795 -5.2795 -1.9309 -1.9309 -1.1996 -1.1996 -0.8970 -0.8970 -0.3884 -0.3884 -0.2058 -0.2058 0.5802 0.5802 4.2390 4.2390 5.0889 5.0889 5.5009 5.5009 6.2871 6.2871 9.9941 9.9941 11.2642 11.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0894 0.0894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5594 0.1014 ( 8887 PWs) bands (ev): -40.5664 -40.5664 -40.5560 -40.5560 -40.4168 -40.4168 -40.2173 -40.2173 -15.5403 -15.5403 -15.1830 -15.1830 -5.9508 -5.9508 -5.4991 -5.4991 -1.8794 -1.8794 -0.7674 -0.7674 -0.3888 -0.3888 -0.1753 -0.1753 -0.0573 -0.0573 0.6306 0.6306 4.3551 4.3551 5.4677 5.4677 6.0139 6.0139 6.3610 6.3610 9.6678 9.6678 10.6718 10.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5297 0.5297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5594 0.3381 ( 8897 PWs) bands (ev): -40.5645 -40.5645 -40.5603 -40.5603 -40.4184 -40.4184 -40.2183 -40.2183 -15.5577 -15.5577 -15.2340 -15.2340 -6.1183 -6.1183 -5.5458 -5.5458 -1.8178 -1.8178 -0.5333 -0.5333 -0.4371 -0.4371 -0.0490 -0.0490 0.3552 0.3552 0.5726 0.5726 4.0972 4.0972 6.2196 6.2196 6.3217 6.3217 6.7011 6.7011 9.1131 9.1131 10.3863 10.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5594 0.5748 ( 8902 PWs) bands (ev): -40.5721 -40.5721 -40.5527 -40.5527 -40.4190 -40.4190 -40.2177 -40.2177 -15.5507 -15.5507 -15.2481 -15.2481 -6.1095 -6.1095 -5.3974 -5.3974 -1.7748 -1.7748 -0.6819 -0.6819 -0.5704 -0.5704 -0.0997 -0.0997 0.3573 0.3573 0.5052 0.5052 3.8775 3.8775 6.3167 6.3167 6.6049 6.6049 6.7049 6.7049 9.2290 9.2290 10.7367 10.7367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5594 0.8115 ( 8893 PWs) bands (ev): -40.5758 -40.5758 -40.5465 -40.5465 -40.4180 -40.4180 -40.2162 -40.2162 -15.5213 -15.5213 -15.2201 -15.2201 -5.9339 -5.9339 -5.0926 -5.0926 -1.7845 -1.7845 -1.0031 -1.0031 -0.8297 -0.8297 -0.3253 -0.3253 0.0105 0.0105 0.3690 0.3690 3.8174 3.8174 5.7435 5.7435 6.2916 6.2916 6.8965 6.8965 9.7831 9.7831 11.3658 11.3658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5594-1.3188 ( 8879 PWs) bands (ev): -40.5743 -40.5743 -40.5441 -40.5441 -40.4155 -40.4155 -40.2147 -40.2147 -15.4788 -15.4788 -15.1585 -15.1585 -5.6563 -5.6563 -4.7379 -4.7379 -1.8696 -1.8696 -1.3502 -1.3502 -1.1819 -1.1819 -0.5801 -0.5801 -0.4401 -0.4401 0.2442 0.2442 3.9262 3.9262 5.1676 5.1676 5.7686 5.7686 7.0968 7.0968 9.6312 9.6312 11.4554 11.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5594-1.0821 ( 8876 PWs) bands (ev): -40.5681 -40.5681 -40.5464 -40.5464 -40.4122 -40.4122 -40.2139 -40.2139 -15.4392 -15.4392 -15.0851 -15.0851 -5.3767 -5.3767 -4.4910 -4.4910 -2.0273 -2.0273 -1.6385 -1.6385 -1.4492 -1.4492 -0.7906 -0.7906 -0.7638 -0.7638 0.2442 0.2442 4.0765 4.0765 4.8581 4.8581 5.3397 5.3397 7.1269 7.1269 8.8710 8.8710 11.0619 11.0619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5594-0.8454 ( 8863 PWs) bands (ev): -40.5596 -40.5596 -40.5525 -40.5525 -40.4099 -40.4099 -40.2136 -40.2136 -15.4195 -15.4195 -15.0291 -15.0291 -5.1936 -5.1936 -4.4685 -4.4685 -2.1534 -2.1534 -1.8176 -1.8176 -1.5893 -1.5893 -0.8429 -0.8429 -0.8325 -0.8325 0.3274 0.3274 4.0366 4.0366 4.8340 4.8340 5.1092 5.1092 6.9723 6.9723 8.4606 8.4606 10.8506 10.8506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5594-0.6087 ( 8880 PWs) bands (ev): -40.5601 -40.5601 -40.5520 -40.5520 -40.4098 -40.4098 -40.2136 -40.2136 -15.4283 -15.4283 -15.0146 -15.0146 -5.1789 -5.1789 -4.6557 -4.6557 -2.1244 -2.1244 -1.7945 -1.7945 -1.6521 -1.6521 -0.7779 -0.7779 -0.6474 -0.6474 0.4296 0.4296 3.8675 3.8675 4.8571 4.8571 5.1600 5.1600 6.6988 6.6988 8.7892 8.7892 10.9910 10.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5594-0.3720 ( 8891 PWs) bands (ev): -40.5663 -40.5663 -40.5483 -40.5483 -40.4118 -40.4118 -40.2141 -40.2141 -15.4613 -15.4613 -15.0473 -15.0473 -5.3578 -5.3578 -4.9625 -4.9625 -1.9930 -1.9930 -1.5876 -1.5876 -1.4455 -1.4455 -0.6108 -0.6108 -0.3913 -0.3913 0.5110 0.5110 3.8963 3.8963 5.0071 5.0071 5.2332 5.2332 6.4350 6.4350 9.5216 9.5216 11.3548 11.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4036 0.0628 ( 8903 PWs) bands (ev): -40.5738 -40.5738 -40.5495 -40.5495 -40.4179 -40.4179 -40.2170 -40.2170 -15.5574 -15.5574 -15.1953 -15.1953 -5.8749 -5.8749 -5.4535 -5.4535 -1.9095 -1.9095 -0.9412 -0.9412 -0.4501 -0.4501 -0.1663 -0.1663 0.0220 0.0220 0.5387 0.5387 4.4417 4.4417 5.7492 5.7492 5.9912 5.9912 6.5628 6.5628 9.6975 9.6975 10.8254 10.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4036 0.2995 ( 8878 PWs) bands (ev): -40.5682 -40.5682 -40.5569 -40.5569 -40.4186 -40.4186 -40.2182 -40.2182 -15.5688 -15.5688 -15.2297 -15.2297 -6.0697 -6.0697 -5.5939 -5.5939 -1.8633 -1.8633 -0.6301 -0.6301 -0.3330 -0.3330 -0.0019 -0.0019 0.3838 0.3838 0.5200 0.5200 4.2845 4.2845 6.0772 6.0772 6.3034 6.3034 6.7994 6.7994 9.1631 9.1631 10.3273 10.3273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4036 0.5362 ( 8894 PWs) bands (ev): -40.5644 -40.5644 -40.5600 -40.5600 -40.4181 -40.4181 -40.2181 -40.2181 -15.5539 -15.5539 -15.2264 -15.2264 -6.0976 -6.0976 -5.5360 -5.5360 -1.8196 -1.8196 -0.5559 -0.5559 -0.4382 -0.4382 -0.0744 -0.0744 0.2687 0.2687 0.5960 0.5960 4.1345 4.1345 6.0653 6.0653 6.2990 6.2990 6.6180 6.6180 9.2333 9.2333 10.4131 10.4131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4036 0.7729 ( 8896 PWs) bands (ev): -40.5691 -40.5691 -40.5523 -40.5523 -40.4166 -40.4166 -40.2166 -40.2166 -15.5177 -15.5177 -15.1867 -15.1867 -5.9509 -5.9509 -5.2966 -5.2966 -1.8014 -1.8014 -0.8655 -0.8655 -0.6638 -0.6638 -0.2398 -0.2398 -0.1217 -0.1217 0.5516 0.5516 4.0918 4.0918 5.2779 5.2779 6.0485 6.0485 6.6035 6.6035 9.8158 9.8158 11.0165 11.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4036 1.0096 ( 8891 PWs) bands (ev): -40.5693 -40.5693 -40.5480 -40.5480 -40.4141 -40.4141 -40.2149 -40.2149 -15.4721 -15.4721 -15.1234 -15.1234 -5.6802 -5.6802 -4.9565 -4.9565 -1.8388 -1.8388 -1.3317 -1.3317 -1.0932 -1.0932 -0.4675 -0.4675 -0.4040 -0.4040 0.4143 0.4143 4.1938 4.1938 4.5851 4.5851 5.5047 5.5047 6.8402 6.8402 9.9139 9.9139 11.3650 11.3650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0691 0.0691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4036-1.1207 ( 8881 PWs) bands (ev): -40.5649 -40.5649 -40.5488 -40.5488 -40.4113 -40.4113 -40.2138 -40.2138 -15.4339 -15.4339 -15.0593 -15.0593 -5.3834 -5.3834 -4.6493 -4.6493 -1.9934 -1.9934 -1.6886 -1.6886 -1.4593 -1.4593 -0.6869 -0.6869 -0.6232 -0.6232 0.3341 0.3341 4.1205 4.1205 4.4774 4.4774 5.2140 5.2140 6.9338 6.9338 9.2025 9.2025 11.0375 11.0375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4036-0.8840 ( 8865 PWs) bands (ev): -40.5575 -40.5575 -40.5543 -40.5543 -40.4097 -40.4097 -40.2135 -40.2135 -15.4193 -15.4193 -15.0203 -15.0203 -5.1724 -5.1724 -4.5092 -4.5092 -2.1415 -2.1415 -1.8845 -1.8845 -1.5829 -1.5829 -0.8307 -0.8307 -0.7933 -0.7933 0.3569 0.3569 4.0267 4.0267 4.6479 4.6479 5.2751 5.2751 6.8647 6.8647 8.5072 8.5072 10.7102 10.7102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4036-0.6473 ( 8882 PWs) bands (ev): -40.5626 -40.5626 -40.5500 -40.5500 -40.4102 -40.4102 -40.2136 -40.2136 -15.4356 -15.4356 -15.0236 -15.0236 -5.1301 -5.1301 -4.5855 -4.5855 -2.1202 -2.1202 -1.8559 -1.8559 -1.5962 -1.5962 -0.8900 -0.8900 -0.7833 -0.7833 0.4321 0.4321 4.1032 4.1032 4.7819 4.7819 5.4668 5.4668 6.6882 6.6882 8.4698 8.4698 10.7218 10.7218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5458 0.5458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4036-0.4106 ( 8903 PWs) bands (ev): -40.5703 -40.5703 -40.5453 -40.5453 -40.4127 -40.4127 -40.2141 -40.2141 -15.4757 -15.4757 -15.0680 -15.0680 -5.2856 -5.2856 -4.8342 -4.8342 -2.0030 -2.0030 -1.6677 -1.6677 -1.3883 -1.3883 -0.7667 -0.7667 -0.6082 -0.6082 0.4944 0.4944 4.2701 4.2701 4.9525 4.9525 5.6121 5.6121 6.4956 6.4956 9.1043 9.1043 11.1007 11.1007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4036-0.1739 ( 8904 PWs) bands (ev): -40.5746 -40.5746 -40.5451 -40.5451 -40.4158 -40.4158 -40.2153 -40.2153 -15.5224 -15.5224 -15.1341 -15.1341 -5.5764 -5.5764 -5.1643 -5.1643 -1.9450 -1.9450 -1.3383 -1.3383 -0.9066 -0.9066 -0.4772 -0.4772 -0.3243 -0.3243 0.5216 0.5216 4.4575 4.4575 5.2191 5.2191 5.8130 5.8130 6.3944 6.3944 9.7685 9.7685 11.3014 11.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3718-0.3912 ( 8892 PWs) bands (ev): -40.5628 -40.5628 -40.5623 -40.5623 -40.4186 -40.4186 -40.2184 -40.2184 -15.5641 -15.5641 -15.2358 -15.2358 -6.1166 -6.1166 -5.5882 -5.5882 -1.8247 -1.8247 -0.5181 -0.5181 -0.4132 -0.4132 -0.0104 -0.0104 0.4412 0.4412 0.5239 0.5239 4.1910 4.1910 6.1871 6.1871 6.3419 6.3419 6.7819 6.7819 9.0793 9.0793 10.2347 10.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3718-0.1545 ( 8903 PWs) bands (ev): -40.5694 -40.5694 -40.5545 -40.5545 -40.4180 -40.4180 -40.2177 -40.2177 -15.5517 -15.5517 -15.2161 -15.2161 -6.0313 -6.0313 -5.4842 -5.4842 -1.8338 -1.8338 -0.7162 -0.7162 -0.4313 -0.4313 -0.1168 -0.1168 0.1579 0.1579 0.5665 0.5665 4.2016 4.2016 5.9017 5.9017 6.2528 6.2528 6.5558 6.5558 9.4723 9.4723 10.5532 10.5532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3718 0.0822 ( 8895 PWs) bands (ev): -40.5724 -40.5724 -40.5482 -40.5482 -40.4162 -40.4162 -40.2159 -40.2159 -15.5180 -15.5180 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-40.5425 -40.4206 -40.4206 -40.2162 -40.2162 -15.5525 -15.5525 -15.2658 -15.2658 -5.9516 -5.9516 -5.0249 -5.0249 -1.8254 -1.8254 -1.2853 -1.2853 -0.7736 -0.7736 -0.1790 -0.1790 0.2102 0.2102 0.4402 0.4402 3.6641 3.6641 6.5278 6.5278 6.8394 6.8394 6.9031 6.9031 9.7161 9.7161 11.1997 11.1997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6834-0.4685 ( 8887 PWs) bands (ev): -40.5768 -40.5768 -40.5480 -40.5480 -40.4196 -40.4196 -40.2172 -40.2172 -15.5528 -15.5528 -15.2530 -15.2530 -6.0484 -6.0484 -5.2773 -5.2773 -1.7869 -1.7869 -0.9303 -0.9303 -0.6088 -0.6088 -0.1264 -0.1264 0.3059 0.3059 0.4601 0.4601 3.8257 3.8257 6.3839 6.3839 6.6819 6.6819 6.7597 6.7597 9.4405 9.4405 10.9786 10.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6834-0.2318 ( 8891 PWs) bands (ev): -40.5678 -40.5678 -40.5545 -40.5545 -40.4170 -40.4170 -40.2171 -40.2171 -15.5293 -15.5293 -15.1976 -15.1976 -6.0008 -6.0008 -5.3879 -5.3879 -1.8079 -1.8079 -0.7584 -0.7584 -0.5608 -0.5608 -0.1909 -0.1909 -0.0270 -0.0270 0.5890 0.5890 4.1189 4.1189 5.4737 5.4737 6.1870 6.1870 6.5003 6.5003 9.6741 9.6741 10.8001 10.8001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4189 0.4189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8391 0.2030 ( 8874 PWs) bands (ev): -40.5572 -40.5572 -40.5564 -40.5564 -40.4109 -40.4109 -40.2141 -40.2141 -15.4376 -15.4376 -15.0333 -15.0333 -5.5735 -5.5735 -5.1262 -5.1262 -1.8948 -1.8948 -1.5648 -1.5648 -1.3875 -1.3875 -0.2450 -0.2450 -0.1877 -0.1877 0.7333 0.7333 3.3532 3.3532 4.7081 4.7081 4.8340 4.8340 6.5329 6.5329 10.3599 10.3599 11.5314 11.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8391 0.4397 ( 8865 PWs) bands (ev): -40.5569 -40.5569 -40.5548 -40.5548 -40.4096 -40.4096 -40.2134 -40.2134 -15.4173 -15.4173 -14.9994 -14.9994 -5.4348 -5.4348 -5.0022 -5.0022 -1.9445 -1.9445 -1.7367 -1.7367 -1.6296 -1.6296 -0.2562 -0.2562 -0.2445 -0.2445 0.6767 0.6767 3.1063 3.1063 4.4854 4.4854 4.9636 4.9636 6.5827 6.5827 10.1181 10.1181 11.5192 11.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8391 0.6764 ( 8877 PWs) bands (ev): -40.5593 -40.5593 -40.5531 -40.5531 -40.4101 -40.4101 -40.2136 -40.2136 -15.4213 -15.4213 -15.0227 -15.0227 -5.4263 -5.4263 -4.8699 -4.8699 -1.9696 -1.9696 -1.6863 -1.6863 -1.5781 -1.5781 -0.4092 -0.4092 -0.3835 -0.3835 0.5146 0.5146 3.5092 3.5092 4.6033 4.6033 4.8278 4.8278 6.7462 6.7462 9.8336 9.8336 11.2468 11.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8391 0.9131 ( 8887 PWs) bands (ev): -40.5680 -40.5680 -40.5474 -40.5474 -40.4127 -40.4127 -40.2142 -40.2142 -15.4490 -15.4490 -15.0937 -15.0937 -5.5216 -5.5216 -4.7418 -4.7418 -1.9155 -1.9155 -1.4935 -1.4935 -1.3510 -1.3510 -0.6017 -0.6017 -0.5568 -0.5568 0.3297 0.3297 4.1681 4.1681 4.5157 4.5157 5.3038 5.3038 6.9783 6.9783 9.5367 9.5367 11.2589 11.2589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8391 1.1498 ( 8891 PWs) bands (ev): -40.5777 -40.5777 -40.5418 -40.5418 -40.4167 -40.4167 -40.2146 -40.2146 -15.4902 -15.4902 -15.1834 -15.1834 -5.6516 -5.6516 -4.6329 -4.6329 -1.9003 -1.9003 -1.5047 -1.5047 -1.1142 -1.1142 -0.6224 -0.6224 -0.3505 -0.3505 0.1791 0.1791 3.7958 3.7958 5.5479 5.5479 6.0069 6.0069 7.1873 7.1873 9.5417 9.5417 11.3858 11.3858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8391-0.9805 ( 8894 PWs) bands (ev): -40.5846 -40.5846 -40.5385 -40.5385 -40.4203 -40.4203 -40.2149 -40.2149 -15.5285 -15.5285 -15.2570 -15.2570 -5.7820 -5.7820 -4.6167 -4.6167 -1.9296 -1.9296 -1.6758 -1.6758 -0.9341 -0.9341 -0.4160 -0.4160 0.0659 0.0659 0.1967 0.1967 3.5150 3.5150 6.3784 6.3784 6.6113 6.6113 7.2661 7.2661 9.8374 9.8374 11.3380 11.3380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8391-0.7438 ( 8911 PWs) bands (ev): -40.5861 -40.5861 -40.5389 -40.5389 -40.4217 -40.4217 -40.2154 -40.2154 -15.5483 -15.5483 -15.2878 -15.2878 -5.8965 -5.8965 -4.7596 -4.7596 -1.8951 -1.8951 -1.5822 -1.5822 -0.8580 -0.8580 -0.2051 -0.2051 0.0875 0.0875 0.4928 0.4928 3.4437 3.4437 6.7575 6.7575 6.9112 6.9112 7.1787 7.1787 9.8924 9.8924 11.1888 11.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8391-0.5071 ( 8906 PWs) bands (ev): -40.5817 -40.5817 -40.5427 -40.5427 -40.4203 -40.4203 -40.2161 -40.2161 -15.5422 -15.5422 -15.2653 -15.2653 -5.9568 -5.9568 -4.9824 -4.9824 -1.8123 -1.8123 -1.2515 -1.2515 -0.7957 -0.7957 -0.2326 -0.2326 0.1712 0.1712 0.3989 0.3989 3.6000 3.6000 6.4492 6.4492 6.7244 6.7244 7.0229 7.0229 9.7233 9.7233 11.3138 11.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8391-0.2704 ( 8897 PWs) bands (ev): -40.5730 -40.5730 -40.5484 -40.5484 -40.4171 -40.4171 -40.2162 -40.2162 -15.5137 -15.5137 -15.1979 -15.1979 -5.9170 -5.9170 -5.1491 -5.1491 -1.7875 -1.7875 -0.9509 -0.9509 -0.8222 -0.8222 -0.3178 -0.3178 -0.1060 -0.1060 0.4339 0.4339 3.9448 3.9448 5.4214 5.4214 6.1056 6.1056 6.8022 6.8022 9.8416 9.8416 11.2962 11.2962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9713 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8391-0.0337 ( 8904 PWs) bands (ev): -40.5633 -40.5633 -40.5540 -40.5540 -40.4135 -40.4135 -40.2154 -40.2154 -15.4740 -15.4740 -15.1096 -15.1096 -5.7697 -5.7697 -5.1935 -5.1935 -1.8364 -1.8364 -1.2265 -1.2265 -0.9590 -0.9590 -0.3257 -0.3257 -0.2337 -0.2337 0.6348 0.6348 4.1436 4.1436 4.4856 4.4856 5.3203 5.3203 6.6127 6.6127 10.1992 10.1992 11.3540 11.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2513-1.1835 ( 8866 PWs) bands (ev): -40.5563 -40.5563 -40.5554 -40.5554 -40.4095 -40.4095 -40.2134 -40.2134 -15.4151 -15.4151 -14.9968 -14.9968 -5.4630 -5.4630 -5.0366 -5.0366 -1.9114 -1.9114 -1.7537 -1.7537 -1.6193 -1.6193 -0.2442 -0.2442 -0.1779 -0.1779 0.7461 0.7461 3.0000 3.0000 4.4402 4.4402 4.9460 4.9460 6.5836 6.5836 10.2152 10.2152 11.6503 11.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2513-0.9468 ( 8877 PWs) bands (ev): -40.5584 -40.5584 -40.5545 -40.5545 -40.4105 -40.4105 -40.2138 -40.2138 -15.4272 -15.4272 -15.0265 -15.0265 -5.5268 -5.5268 -5.0269 -5.0269 -1.8987 -1.8987 -1.6374 -1.6374 -1.4822 -1.4822 -0.3066 -0.3066 -0.2315 -0.2315 0.6674 0.6674 3.3440 3.3440 4.6632 4.6632 4.7452 4.7452 6.6516 6.6516 10.2310 10.2310 11.4269 11.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2513-0.7101 ( 8883 PWs) bands (ev): -40.5665 -40.5665 -40.5498 -40.5498 -40.4132 -40.4132 -40.2147 -40.2147 -15.4592 -15.4592 -15.1029 -15.1029 -5.6658 -5.6658 -4.9787 -4.9787 -1.8444 -1.8444 -1.3560 -1.3560 -1.1742 -1.1742 -0.4383 -0.4383 -0.3771 -0.3771 0.4728 0.4728 4.2696 4.2696 4.2973 4.2973 5.2689 5.2689 6.8325 6.8325 10.0192 10.0192 11.4854 11.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2513-0.4734 ( 8874 PWs) bands (ev): -40.5764 -40.5764 -40.5441 -40.5441 -40.4171 -40.4171 -40.2153 -40.2153 -15.4997 -15.4997 -15.1954 -15.1954 -5.7895 -5.7895 -4.8665 -4.8665 -1.8250 -1.8250 -1.2145 -1.2145 -1.0278 -1.0278 -0.4799 -0.4799 -0.2093 -0.2093 0.2614 0.2614 3.8184 3.8184 5.4909 5.4909 6.0383 6.0383 7.0633 7.0633 9.8100 9.8100 11.5542 11.5542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1690 0.1690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2513-0.2367 ( 8907 PWs) bands (ev): -40.5844 -40.5844 -40.5394 -40.5394 -40.4206 -40.4206 -40.2153 -40.2153 -15.5332 -15.5332 -15.2687 -15.2687 -5.8552 -5.8552 -4.7189 -4.7189 -1.8902 -1.8902 -1.5500 -1.5500 -0.8823 -0.8823 -0.3364 -0.3364 0.0732 0.0732 0.3062 0.3062 3.4837 3.4837 6.4892 6.4892 6.6667 6.6667 7.2405 7.2405 9.8648 9.8648 11.3487 11.3487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2513-2.3670 ( 8904 PWs) bands (ev): -40.5874 -40.5874 -40.5377 -40.5377 -40.4221 -40.4221 -40.2151 -40.2151 -15.5461 -15.5461 -15.2964 -15.2964 -5.8726 -5.8726 -4.6435 -4.6435 -1.9389 -1.9389 -1.7139 -1.7139 -0.8605 -0.8605 -0.2147 -0.2147 0.0292 0.0292 0.5138 0.5138 3.3636 3.3636 6.8481 6.8481 6.9221 6.9221 7.2844 7.2844 9.9718 9.9718 11.1567 11.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4693 ev ! total energy = -141.46921894 Ry Harris-Foulkes estimate = -141.46921894 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -60.00241236 Ry hartree contribution = 38.16032804 Ry xc contribution = -37.48831774 Ry ewald contribution = -82.13871644 Ry smearing contrib. (-TS) = -0.00010044 Ry convergence has been achieved in 9 iterations Writing output data file LiN.save init_run : 34.86s CPU 35.36s WALL ( 1 calls) electrons : 576.18s CPU 580.80s WALL ( 1 calls) Called by init_run: wfcinit : 34.72s CPU 35.15s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 488.44s CPU 492.62s WALL ( 9 calls) sum_band : 87.46s CPU 87.85s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.10s WALL ( 10 calls) newd : 0.11s CPU 0.12s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.05s CPU 0.97s WALL ( 4636 calls) cegterg : 480.48s CPU 483.73s WALL ( 2196 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.38s WALL ( 2196 calls) addusdens : 0.10s CPU 0.09s WALL ( 9 calls) Called by *egterg: h_psi : 456.34s CPU 459.43s WALL ( 8033 calls) s_psi : 5.16s CPU 5.17s WALL ( 8033 calls) g_psi : 0.47s CPU 0.45s WALL ( 5593 calls) cdiaghg : 28.61s CPU 29.21s WALL ( 7789 calls) cegterg:over : 6.49s CPU 6.56s WALL ( 5593 calls) cegterg:upda : 6.33s CPU 6.27s WALL ( 5593 calls) cegterg:last : 2.09s CPU 2.10s WALL ( 2196 calls) cdiaghg:chol : 1.79s CPU 1.86s WALL ( 7789 calls) cdiaghg:inve : 0.78s CPU 0.78s WALL ( 7789 calls) cdiaghg:para : 1.78s CPU 1.77s WALL ( 15578 calls) Called by h_psi: h_psi:vloc : 441.93s CPU 444.78s WALL ( 8033 calls) h_psi:vnl : 13.56s CPU 13.83s WALL ( 8033 calls) add_vuspsi : 5.53s CPU 5.67s WALL ( 8033 calls) General routines calbec : 10.62s CPU 10.60s WALL ( 10229 calls) fft : 0.12s CPU 0.13s WALL ( 186 calls) fftw : 496.14s CPU 498.67s WALL ( 1167824 calls) Parallel routines fft_scatter : 119.37s CPU 121.08s WALL ( 1168010 calls) PWSCF : 10m25.60s CPU 10m37.60s WALL This run was terminated on: 20:45:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=