Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:26:33 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 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 21 6 771 378 67 Max 34 22 7 775 394 71 Sum 1219 765 245 27847 13917 2495 bravais-lattice index = 14 lattice parameter (alat) = 7.7433 a.u. unit-cell volume = 291.9695 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.743348 celldm(2)= 0.974645 celldm(3)= 0.921472 celldm(4)= 0.444848 celldm(5)= 0.487903 celldm(6)= 0.564730 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.550411 0.804350 0.000000 ) a(3) = ( 0.449589 0.189050 0.781818 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.684293 -0.409588 ) b(2) = ( 0.000000 1.243239 -0.300625 ) b(3) = ( 0.000000 0.000000 1.279070 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Tl 13.00 204.38330 Tl( 1.00) F 7.00 18.99840 F( 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= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1598837), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3197674), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4796511), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6395348), wk = 0.0019531 k( 6) = ( 0.0000000 0.1554049 -0.0375781), wk = 0.0039062 k( 7) = ( 0.0000000 0.1554049 0.1223056), wk = 0.0039062 k( 8) = ( 0.0000000 0.1554049 0.2821893), wk = 0.0039062 k( 9) = ( 0.0000000 0.1554049 0.4420730), wk = 0.0039062 k( 10) = ( 0.0000000 0.1554049 -0.6771129), wk = 0.0039062 k( 11) = ( 0.0000000 0.1554049 -0.5172292), wk = 0.0039062 k( 12) = ( 0.0000000 0.1554049 -0.3573455), wk = 0.0039062 k( 13) = ( 0.0000000 0.1554049 -0.1974618), wk = 0.0039062 k( 14) = ( 0.0000000 0.3108098 -0.0751562), wk = 0.0039062 k( 15) = ( 0.0000000 0.3108098 0.0847275), wk = 0.0039062 k( 16) = ( 0.0000000 0.3108098 0.2446111), wk = 0.0039062 k( 17) = ( 0.0000000 0.3108098 0.4044948), wk = 0.0039062 k( 18) = ( 0.0000000 0.3108098 -0.7146910), wk = 0.0039062 k( 19) = ( 0.0000000 0.3108098 -0.5548073), wk = 0.0039062 k( 20) = ( 0.0000000 0.3108098 -0.3949236), wk = 0.0039062 k( 21) = ( 0.0000000 0.3108098 -0.2350399), wk = 0.0039062 k( 22) = ( 0.0000000 0.4662147 -0.1127344), wk = 0.0039062 k( 23) = ( 0.0000000 0.4662147 0.0471493), wk = 0.0039062 k( 24) = ( 0.0000000 0.4662147 0.2070330), wk = 0.0039062 k( 25) = ( 0.0000000 0.4662147 0.3669167), wk = 0.0039062 k( 26) = ( 0.0000000 0.4662147 -0.7522691), wk = 0.0039062 k( 27) = ( 0.0000000 0.4662147 -0.5923854), wk = 0.0039062 k( 28) = ( 0.0000000 0.4662147 -0.4325017), wk = 0.0039062 k( 29) = ( 0.0000000 0.4662147 -0.2726180), wk = 0.0039062 k( 30) = ( 0.0000000 -0.6216196 0.1503125), wk = 0.0019531 k( 31) = ( 0.0000000 -0.6216196 0.3101962), wk = 0.0039062 k( 32) = ( 0.0000000 -0.6216196 0.4700799), wk = 0.0039062 k( 33) = ( 0.0000000 -0.6216196 0.6299636), wk = 0.0039062 k( 34) = ( 0.0000000 -0.6216196 -0.4892223), wk = 0.0019531 k( 35) = ( 0.1250000 -0.0855366 -0.0511985), wk = 0.0039062 k( 36) = ( 0.1250000 -0.0855366 0.1086852), wk = 0.0039062 k( 37) = ( 0.1250000 -0.0855366 0.2685689), wk = 0.0039062 k( 38) = ( 0.1250000 -0.0855366 0.4284526), wk = 0.0039062 k( 39) = ( 0.1250000 -0.0855366 -0.6907333), wk = 0.0039062 k( 40) = ( 0.1250000 -0.0855366 -0.5308496), wk = 0.0039062 k( 41) = ( 0.1250000 -0.0855366 -0.3709659), wk = 0.0039062 k( 42) = ( 0.1250000 -0.0855366 -0.2110822), wk = 0.0039062 k( 43) = ( 0.1250000 0.0698683 -0.0887766), wk = 0.0039062 k( 44) = ( 0.1250000 0.0698683 0.0711071), wk = 0.0039062 k( 45) = ( 0.1250000 0.0698683 0.2309908), wk = 0.0039062 k( 46) = ( 0.1250000 0.0698683 0.3908745), wk = 0.0039062 k( 47) = ( 0.1250000 0.0698683 -0.7283114), wk = 0.0039062 k( 48) = ( 0.1250000 0.0698683 -0.5684277), wk = 0.0039062 k( 49) = ( 0.1250000 0.0698683 -0.4085440), wk = 0.0039062 k( 50) = ( 0.1250000 0.0698683 -0.2486603), wk = 0.0039062 k( 51) = ( 0.1250000 0.2252732 -0.1263547), wk = 0.0039062 k( 52) = ( 0.1250000 0.2252732 0.0335290), wk = 0.0039062 k( 53) = ( 0.1250000 0.2252732 0.1934126), wk = 0.0039062 k( 54) = ( 0.1250000 0.2252732 0.3532963), wk = 0.0039062 k( 55) = ( 0.1250000 0.2252732 -0.7658895), wk = 0.0039062 k( 56) = ( 0.1250000 0.2252732 -0.6060058), wk = 0.0039062 k( 57) = ( 0.1250000 0.2252732 -0.4461221), wk = 0.0039062 k( 58) = ( 0.1250000 0.2252732 -0.2862384), wk = 0.0039062 k( 59) = ( 0.1250000 0.3806781 -0.1639329), wk = 0.0039062 k( 60) = ( 0.1250000 0.3806781 -0.0040492), wk = 0.0039062 k( 61) = ( 0.1250000 0.3806781 0.1558345), wk = 0.0039062 k( 62) = ( 0.1250000 0.3806781 0.3157182), wk = 0.0039062 k( 63) = ( 0.1250000 0.3806781 -0.8034676), wk = 0.0039062 k( 64) = ( 0.1250000 0.3806781 -0.6435839), wk = 0.0039062 k( 65) = ( 0.1250000 0.3806781 -0.4837002), wk = 0.0039062 k( 66) = ( 0.1250000 0.3806781 -0.3238165), wk = 0.0039062 k( 67) = ( 0.1250000 -0.7071562 0.0991140), wk = 0.0039062 k( 68) = ( 0.1250000 -0.7071562 0.2589977), wk = 0.0039062 k( 69) = ( 0.1250000 -0.7071562 0.4188814), wk = 0.0039062 k( 70) = ( 0.1250000 -0.7071562 0.5787651), wk = 0.0039062 k( 71) = ( 0.1250000 -0.7071562 -0.5404208), wk = 0.0039062 k( 72) = ( 0.1250000 -0.7071562 -0.3805371), wk = 0.0039062 k( 73) = ( 0.1250000 -0.7071562 -0.2206534), wk = 0.0039062 k( 74) = ( 0.1250000 -0.7071562 -0.0607697), wk = 0.0039062 k( 75) = ( 0.1250000 -0.5517513 0.0615359), wk = 0.0039062 k( 76) = ( 0.1250000 -0.5517513 0.2214195), wk = 0.0039062 k( 77) = ( 0.1250000 -0.5517513 0.3813032), wk = 0.0039062 k( 78) = ( 0.1250000 -0.5517513 0.5411869), wk = 0.0039062 k( 79) = ( 0.1250000 -0.5517513 -0.5779989), wk = 0.0039062 k( 80) = ( 0.1250000 -0.5517513 -0.4181152), wk = 0.0039062 k( 81) = ( 0.1250000 -0.5517513 -0.2582315), wk = 0.0039062 k( 82) = ( 0.1250000 -0.5517513 -0.0983478), wk = 0.0039062 k( 83) = ( 0.1250000 -0.3963464 0.0239577), wk = 0.0039062 k( 84) = ( 0.1250000 -0.3963464 0.1838414), wk = 0.0039062 k( 85) = ( 0.1250000 -0.3963464 0.3437251), wk = 0.0039062 k( 86) = ( 0.1250000 -0.3963464 0.5036088), wk = 0.0039062 k( 87) = ( 0.1250000 -0.3963464 -0.6155770), wk = 0.0039062 k( 88) = ( 0.1250000 -0.3963464 -0.4556933), wk = 0.0039062 k( 89) = ( 0.1250000 -0.3963464 -0.2958096), wk = 0.0039062 k( 90) = ( 0.1250000 -0.3963464 -0.1359260), wk = 0.0039062 k( 91) = ( 0.1250000 -0.2409415 -0.0136204), wk = 0.0039062 k( 92) = ( 0.1250000 -0.2409415 0.1462633), wk = 0.0039062 k( 93) = ( 0.1250000 -0.2409415 0.3061470), wk = 0.0039062 k( 94) = ( 0.1250000 -0.2409415 0.4660307), wk = 0.0039062 k( 95) = ( 0.1250000 -0.2409415 -0.6531551), wk = 0.0039062 k( 96) = ( 0.1250000 -0.2409415 -0.4932715), wk = 0.0039062 k( 97) = ( 0.1250000 -0.2409415 -0.3333878), wk = 0.0039062 k( 98) = ( 0.1250000 -0.2409415 -0.1735041), wk = 0.0039062 k( 99) = ( 0.2500000 -0.1710732 -0.1023970), wk = 0.0039062 k( 100) = ( 0.2500000 -0.1710732 0.0574867), wk = 0.0039062 k( 101) = ( 0.2500000 -0.1710732 0.2173704), wk = 0.0039062 k( 102) = ( 0.2500000 -0.1710732 0.3772541), wk = 0.0039062 k( 103) = ( 0.2500000 -0.1710732 -0.7419318), wk = 0.0039062 k( 104) = ( 0.2500000 -0.1710732 -0.5820481), wk = 0.0039062 k( 105) = ( 0.2500000 -0.1710732 -0.4221644), wk = 0.0039062 k( 106) = ( 0.2500000 -0.1710732 -0.2622807), wk = 0.0039062 k( 107) = ( 0.2500000 -0.0156683 -0.1399751), wk = 0.0039062 k( 108) = ( 0.2500000 -0.0156683 0.0199086), wk = 0.0039062 k( 109) = ( 0.2500000 -0.0156683 0.1797923), wk = 0.0039062 k( 110) = ( 0.2500000 -0.0156683 0.3396760), wk = 0.0039062 k( 111) = ( 0.2500000 -0.0156683 -0.7795099), wk = 0.0039062 k( 112) = ( 0.2500000 -0.0156683 -0.6196262), wk = 0.0039062 k( 113) = ( 0.2500000 -0.0156683 -0.4597425), wk = 0.0039062 k( 114) = ( 0.2500000 -0.0156683 -0.2998588), wk = 0.0039062 k( 115) = ( 0.2500000 0.1397366 -0.1775532), wk = 0.0039062 k( 116) = ( 0.2500000 0.1397366 -0.0176695), wk = 0.0039062 k( 117) = ( 0.2500000 0.1397366 0.1422141), wk = 0.0039062 k( 118) = ( 0.2500000 0.1397366 0.3020978), wk = 0.0039062 k( 119) = ( 0.2500000 0.1397366 -0.8170880), wk = 0.0039062 k( 120) = ( 0.2500000 0.1397366 -0.6572043), wk = 0.0039062 k( 121) = ( 0.2500000 0.1397366 -0.4973206), wk = 0.0039062 k( 122) = ( 0.2500000 0.1397366 -0.3374369), wk = 0.0039062 k( 123) = ( 0.2500000 0.2951415 -0.2151314), wk = 0.0039062 k( 124) = ( 0.2500000 0.2951415 -0.0552477), wk = 0.0039062 k( 125) = ( 0.2500000 0.2951415 0.1046360), wk = 0.0039062 k( 126) = ( 0.2500000 0.2951415 0.2645197), wk = 0.0039062 k( 127) = ( 0.2500000 0.2951415 -0.8546661), wk = 0.0039062 k( 128) = ( 0.2500000 0.2951415 -0.6947824), wk = 0.0039062 k( 129) = ( 0.2500000 0.2951415 -0.5348987), wk = 0.0039062 k( 130) = ( 0.2500000 0.2951415 -0.3750151), wk = 0.0039062 k( 131) = ( 0.2500000 -0.7926927 0.0479155), wk = 0.0039062 k( 132) = ( 0.2500000 -0.7926927 0.2077992), wk = 0.0039062 k( 133) = ( 0.2500000 -0.7926927 0.3676829), wk = 0.0039062 k( 134) = ( 0.2500000 -0.7926927 0.5275665), wk = 0.0039062 k( 135) = ( 0.2500000 -0.7926927 -0.5916193), wk = 0.0039062 k( 136) = ( 0.2500000 -0.7926927 -0.4317356), wk = 0.0039062 k( 137) = ( 0.2500000 -0.7926927 -0.2718519), wk = 0.0039062 k( 138) = ( 0.2500000 -0.7926927 -0.1119682), wk = 0.0039062 k( 139) = ( 0.2500000 -0.6372879 0.0103374), wk = 0.0039062 k( 140) = ( 0.2500000 -0.6372879 0.1702210), wk = 0.0039062 k( 141) = ( 0.2500000 -0.6372879 0.3301047), wk = 0.0039062 k( 142) = ( 0.2500000 -0.6372879 0.4899884), wk = 0.0039062 k( 143) = ( 0.2500000 -0.6372879 -0.6291974), wk = 0.0039062 k( 144) = ( 0.2500000 -0.6372879 -0.4693137), wk = 0.0039062 k( 145) = ( 0.2500000 -0.6372879 -0.3094300), wk = 0.0039062 k( 146) = ( 0.2500000 -0.6372879 -0.1495463), wk = 0.0039062 k( 147) = ( 0.2500000 -0.4818830 -0.0272408), wk = 0.0039062 k( 148) = ( 0.2500000 -0.4818830 0.1326429), wk = 0.0039062 k( 149) = ( 0.2500000 -0.4818830 0.2925266), wk = 0.0039062 k( 150) = ( 0.2500000 -0.4818830 0.4524103), wk = 0.0039062 k( 151) = ( 0.2500000 -0.4818830 -0.6667755), wk = 0.0039062 k( 152) = ( 0.2500000 -0.4818830 -0.5068918), wk = 0.0039062 k( 153) = ( 0.2500000 -0.4818830 -0.3470081), wk = 0.0039062 k( 154) = ( 0.2500000 -0.4818830 -0.1871245), wk = 0.0039062 k( 155) = ( 0.2500000 -0.3264781 -0.0648189), wk = 0.0039062 k( 156) = ( 0.2500000 -0.3264781 0.0950648), wk = 0.0039062 k( 157) = ( 0.2500000 -0.3264781 0.2549485), wk = 0.0039062 k( 158) = ( 0.2500000 -0.3264781 0.4148322), wk = 0.0039062 k( 159) = ( 0.2500000 -0.3264781 -0.7043536), wk = 0.0039062 k( 160) = ( 0.2500000 -0.3264781 -0.5444700), wk = 0.0039062 k( 161) = ( 0.2500000 -0.3264781 -0.3845863), wk = 0.0039062 k( 162) = ( 0.2500000 -0.3264781 -0.2247026), wk = 0.0039062 k( 163) = ( 0.3750000 -0.2566098 -0.1535955), wk = 0.0039062 k( 164) = ( 0.3750000 -0.2566098 0.0062882), wk = 0.0039062 k( 165) = ( 0.3750000 -0.2566098 0.1661719), wk = 0.0039062 k( 166) = ( 0.3750000 -0.2566098 0.3260556), wk = 0.0039062 k( 167) = ( 0.3750000 -0.2566098 -0.7931303), wk = 0.0039062 k( 168) = ( 0.3750000 -0.2566098 -0.6332466), wk = 0.0039062 k( 169) = ( 0.3750000 -0.2566098 -0.4733629), wk = 0.0039062 k( 170) = ( 0.3750000 -0.2566098 -0.3134792), wk = 0.0039062 k( 171) = ( 0.3750000 -0.1012049 -0.1911736), wk = 0.0039062 k( 172) = ( 0.3750000 -0.1012049 -0.0312899), wk = 0.0039062 k( 173) = ( 0.3750000 -0.1012049 0.1285938), wk = 0.0039062 k( 174) = ( 0.3750000 -0.1012049 0.2884775), wk = 0.0039062 k( 175) = ( 0.3750000 -0.1012049 -0.8307084), wk = 0.0039062 k( 176) = ( 0.3750000 -0.1012049 -0.6708247), wk = 0.0039062 k( 177) = ( 0.3750000 -0.1012049 -0.5109410), wk = 0.0039062 k( 178) = ( 0.3750000 -0.1012049 -0.3510573), wk = 0.0039062 k( 179) = ( 0.3750000 0.0542000 -0.2287517), wk = 0.0039062 k( 180) = ( 0.3750000 0.0542000 -0.0688680), wk = 0.0039062 k( 181) = ( 0.3750000 0.0542000 0.0910156), wk = 0.0039062 k( 182) = ( 0.3750000 0.0542000 0.2508993), wk = 0.0039062 k( 183) = ( 0.3750000 0.0542000 -0.8682865), wk = 0.0039062 k( 184) = ( 0.3750000 0.0542000 -0.7084028), wk = 0.0039062 k( 185) = ( 0.3750000 0.0542000 -0.5485191), wk = 0.0039062 k( 186) = ( 0.3750000 0.0542000 -0.3886354), wk = 0.0039062 k( 187) = ( 0.3750000 0.2096049 -0.2663299), wk = 0.0039062 k( 188) = ( 0.3750000 0.2096049 -0.1064462), wk = 0.0039062 k( 189) = ( 0.3750000 0.2096049 0.0534375), wk = 0.0039062 k( 190) = ( 0.3750000 0.2096049 0.2133212), wk = 0.0039062 k( 191) = ( 0.3750000 0.2096049 -0.9058646), wk = 0.0039062 k( 192) = ( 0.3750000 0.2096049 -0.7459809), wk = 0.0039062 k( 193) = ( 0.3750000 0.2096049 -0.5860972), wk = 0.0039062 k( 194) = ( 0.3750000 0.2096049 -0.4262136), wk = 0.0039062 k( 195) = ( 0.3750000 -0.8782293 -0.0032830), wk = 0.0039062 k( 196) = ( 0.3750000 -0.8782293 0.1566007), wk = 0.0039062 k( 197) = ( 0.3750000 -0.8782293 0.3164844), wk = 0.0039062 k( 198) = ( 0.3750000 -0.8782293 0.4763680), wk = 0.0039062 k( 199) = ( 0.3750000 -0.8782293 -0.6428178), wk = 0.0039062 k( 200) = ( 0.3750000 -0.8782293 -0.4829341), wk = 0.0039062 k( 201) = ( 0.3750000 -0.8782293 -0.3230504), wk = 0.0039062 k( 202) = ( 0.3750000 -0.8782293 -0.1631667), wk = 0.0039062 k( 203) = ( 0.3750000 -0.7228244 -0.0408611), wk = 0.0039062 k( 204) = ( 0.3750000 -0.7228244 0.1190225), wk = 0.0039062 k( 205) = ( 0.3750000 -0.7228244 0.2789062), wk = 0.0039062 k( 206) = ( 0.3750000 -0.7228244 0.4387899), wk = 0.0039062 k( 207) = ( 0.3750000 -0.7228244 -0.6803959), wk = 0.0039062 k( 208) = ( 0.3750000 -0.7228244 -0.5205122), wk = 0.0039062 k( 209) = ( 0.3750000 -0.7228244 -0.3606285), wk = 0.0039062 k( 210) = ( 0.3750000 -0.7228244 -0.2007448), wk = 0.0039062 k( 211) = ( 0.3750000 -0.5674196 -0.0784393), wk = 0.0039062 k( 212) = ( 0.3750000 -0.5674196 0.0814444), wk = 0.0039062 k( 213) = ( 0.3750000 -0.5674196 0.2413281), wk = 0.0039062 k( 214) = ( 0.3750000 -0.5674196 0.4012118), wk = 0.0039062 k( 215) = ( 0.3750000 -0.5674196 -0.7179740), wk = 0.0039062 k( 216) = ( 0.3750000 -0.5674196 -0.5580903), wk = 0.0039062 k( 217) = ( 0.3750000 -0.5674196 -0.3982066), wk = 0.0039062 k( 218) = ( 0.3750000 -0.5674196 -0.2383230), wk = 0.0039062 k( 219) = ( 0.3750000 -0.4120147 -0.1160174), wk = 0.0039062 k( 220) = ( 0.3750000 -0.4120147 0.0438663), wk = 0.0039062 k( 221) = ( 0.3750000 -0.4120147 0.2037500), wk = 0.0039062 k( 222) = ( 0.3750000 -0.4120147 0.3636337), wk = 0.0039062 k( 223) = ( 0.3750000 -0.4120147 -0.7555522), wk = 0.0039062 k( 224) = ( 0.3750000 -0.4120147 -0.5956685), wk = 0.0039062 k( 225) = ( 0.3750000 -0.4120147 -0.4357848), wk = 0.0039062 k( 226) = ( 0.3750000 -0.4120147 -0.2759011), wk = 0.0039062 k( 227) = ( -0.5000000 0.3421464 0.2047940), wk = 0.0019531 k( 228) = ( -0.5000000 0.3421464 0.3646777), wk = 0.0039062 k( 229) = ( -0.5000000 0.3421464 0.5245614), wk = 0.0039062 k( 230) = ( -0.5000000 0.3421464 0.6844451), wk = 0.0039062 k( 231) = ( -0.5000000 0.3421464 -0.4347408), wk = 0.0019531 k( 232) = ( -0.5000000 0.4975513 0.1672159), wk = 0.0039062 k( 233) = ( -0.5000000 0.4975513 0.3270996), wk = 0.0039062 k( 234) = ( -0.5000000 0.4975513 0.4869833), wk = 0.0039062 k( 235) = ( -0.5000000 0.4975513 0.6468670), wk = 0.0039062 k( 236) = ( -0.5000000 0.4975513 -0.4723189), wk = 0.0039062 k( 237) = ( -0.5000000 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0.0039062 k( 254) = ( -0.5000000 0.8083610 -0.2277077), wk = 0.0039062 k( 255) = ( -0.5000000 0.8083610 -0.0678240), wk = 0.0039062 k( 256) = ( -0.5000000 -0.2794732 0.3551065), wk = 0.0019531 k( 257) = ( -0.5000000 -0.2794732 0.5149902), wk = 0.0039062 k( 258) = ( -0.5000000 -0.2794732 0.6748739), wk = 0.0039062 k( 259) = ( -0.5000000 -0.2794732 0.8347576), wk = 0.0039062 k( 260) = ( -0.5000000 -0.2794732 -0.2844283), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 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0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 -0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 -0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 -0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 -0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 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211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 27847 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13917 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 112, 28) NL pseudopotentials 0.04 Mb ( 56, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 774) G-vector shells 0.01 Mb ( 700) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 112, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 19.99802, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.6 secs per-process dynamical memory: 30.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 11.9 secs total energy = -165.08889035 Ry Harris-Foulkes estimate = -165.35976152 Ry estimated scf accuracy < 0.33333014 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 2.0 total cpu time spent up to now is 18.9 secs total energy = -165.03300418 Ry Harris-Foulkes estimate = -165.44693592 Ry estimated scf accuracy < 1.05854861 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 2.0 total cpu time spent up to now is 25.8 secs total energy = -165.25120088 Ry Harris-Foulkes estimate = -165.26238762 Ry estimated scf accuracy < 0.01867138 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 32.5 secs total energy = -165.25622252 Ry Harris-Foulkes estimate = -165.25962861 Ry estimated scf accuracy < 0.00795624 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-05, avg # of iterations = 2.1 total cpu time spent up to now is 39.0 secs total energy = -165.25761872 Ry Harris-Foulkes estimate = -165.25761790 Ry estimated scf accuracy < 0.00000449 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 4.1 total cpu time spent up to now is 49.0 secs total energy = -165.25762836 Ry Harris-Foulkes estimate = -165.25762853 Ry estimated scf accuracy < 0.00000048 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 55.8 secs total energy = -165.25762837 Ry Harris-Foulkes estimate = -165.25762875 Ry estimated scf accuracy < 0.00000084 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 62.5 secs total energy = -165.25762854 Ry Harris-Foulkes estimate = -165.25762855 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 68.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1733 PWs) bands (ev): -15.4672 -15.4672 -5.0106 -5.0106 -4.9625 -4.9625 -2.8690 -2.8690 -2.8337 -2.8337 -2.7291 -2.7291 0.8798 0.8798 2.8189 2.8189 3.0533 3.0533 3.2347 3.2347 13.3325 13.3325 15.9769 15.9769 17.1320 17.1320 18.2606 18.2606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1599 ( 1745 PWs) bands (ev): -15.4556 -15.4556 -5.0098 -5.0098 -4.9630 -4.9630 -2.8620 -2.8620 -2.8365 -2.8365 -2.7473 -2.7473 0.7589 0.7589 2.9833 2.9833 3.1721 3.1721 3.3695 3.3695 12.5658 12.5658 14.7616 14.7616 16.2034 16.2034 17.4812 17.4812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3198 ( 1744 PWs) bands (ev): -15.4275 -15.4275 -5.0120 -5.0120 -4.9631 -4.9631 -2.8796 -2.8796 -2.8343 -2.8343 -2.7668 -2.7668 0.5979 0.5979 3.1796 3.1796 3.2405 3.2405 4.0954 4.0954 10.6853 10.6853 13.2761 13.2761 15.2006 15.2006 17.0224 17.0224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4797 ( 1738 PWs) bands (ev): -15.3992 -15.3992 -5.0197 -5.0197 -4.9633 -4.9633 -2.9336 -2.9336 -2.8298 -2.8298 -2.7546 -2.7546 0.5483 0.5483 3.2746 3.2746 3.3546 3.3546 5.0958 5.0958 8.7231 8.7231 12.3849 12.3849 14.4600 14.4600 16.9212 16.9212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6395 ( 1744 PWs) bands (ev): -15.3875 -15.3875 -5.0242 -5.0242 -4.9638 -4.9638 -2.9598 -2.9598 -2.8296 -2.8296 -2.7447 -2.7447 0.5517 0.5517 3.2904 3.2904 3.4245 3.4245 5.8475 5.8475 7.6165 7.6165 12.0773 12.0773 14.1865 14.1865 16.9406 16.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1554-0.0376 ( 1745 PWs) bands (ev): -15.4556 -15.4556 -5.0098 -5.0098 -4.9630 -4.9630 -2.8620 -2.8620 -2.8365 -2.8365 -2.7473 -2.7473 0.7589 0.7589 2.9833 2.9833 3.1721 3.1721 3.3695 3.3695 12.5658 12.5658 14.7616 14.7616 16.2034 16.2034 17.4812 17.4812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1554 0.1223 ( 1747 PWs) bands (ev): -15.4460 -15.4460 -5.0094 -5.0094 -4.9701 -4.9701 -2.8593 -2.8593 -2.8326 -2.8326 -2.7815 -2.7815 0.6372 0.6372 2.9954 2.9954 3.2210 3.2210 3.6600 3.6600 12.5651 12.5651 14.7369 14.7369 15.1961 15.1961 16.6507 16.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1554 0.2822 ( 1751 PWs) bands (ev): -15.4221 -15.4221 -5.0107 -5.0107 -4.9678 -4.9678 -2.8736 -2.8736 -2.8377 -2.8377 -2.7808 -2.7808 0.5650 0.5650 3.0208 3.0208 3.2159 3.2159 4.3732 4.3732 11.2480 11.2480 13.2099 13.2099 14.4107 14.4107 16.6377 16.6377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1554 0.4421 ( 1750 PWs) bands (ev): -15.3979 -15.3979 -5.0137 -5.0137 -4.9585 -4.9585 -2.9116 -2.9116 -2.8310 -2.8310 -2.7515 -2.7515 0.5939 0.5939 3.1303 3.1303 3.2310 3.2310 5.1189 5.1189 9.3430 9.3430 12.2873 12.2873 13.7325 13.7325 17.1327 17.1327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1554-0.6771 ( 1745 PWs) bands (ev): -15.3877 -15.3877 -5.0137 -5.0137 -4.9480 -4.9480 -2.9251 -2.9251 -2.8177 -2.8177 -2.7353 -2.7353 0.6747 0.6747 3.1906 3.1906 3.2325 3.2325 5.6330 5.6330 8.0876 8.0876 11.9278 11.9278 13.4036 13.4036 17.5693 17.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1554-0.5172 ( 1750 PWs) bands (ev): -15.3974 -15.3974 -5.0108 -5.0108 -4.9401 -4.9401 -2.9064 -2.9064 -2.8089 -2.8089 -2.7348 -2.7348 0.7399 0.7399 3.0364 3.0364 3.2714 3.2714 5.2064 5.2064 8.5195 8.5195 12.1042 12.1042 13.4880 13.4880 17.9227 17.9227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1554-0.3573 ( 1745 PWs) bands (ev): -15.4213 -15.4213 -5.0080 -5.0080 -4.9406 -4.9406 -2.8740 -2.8740 -2.8226 -2.8226 -2.7301 -2.7301 0.7915 0.7915 2.8087 2.8087 3.2763 3.2763 4.4122 4.4122 9.9969 9.9969 12.7976 12.7976 13.9789 13.9789 18.1697 18.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1554-0.1975 ( 1744 PWs) bands (ev): -15.4454 -15.4454 -5.0082 -5.0082 -4.9508 -4.9508 -2.8559 -2.8559 -2.8399 -2.8399 -2.7293 -2.7293 0.8212 0.8212 2.7395 2.7395 3.2425 3.2425 3.7543 3.7543 11.5664 11.5664 13.9357 13.9357 14.9074 14.9074 18.1900 18.1900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3108-0.0752 ( 1744 PWs) bands (ev): -15.4275 -15.4275 -5.0120 -5.0120 -4.9631 -4.9631 -2.8796 -2.8796 -2.8343 -2.8343 -2.7668 -2.7668 0.5979 0.5979 3.1796 3.1796 3.2405 3.2405 4.0954 4.0954 10.6853 10.6853 13.2761 13.2761 15.2006 15.2006 17.0224 17.0224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3108 0.0847 ( 1751 PWs) bands (ev): -15.4221 -15.4221 -5.0107 -5.0107 -4.9678 -4.9678 -2.8736 -2.8736 -2.8377 -2.8377 -2.7808 -2.7808 0.5650 0.5650 3.0208 3.0208 3.2159 3.2159 4.3732 4.3732 11.2480 11.2480 13.2099 13.2099 14.4107 14.4107 16.6377 16.6377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3108 0.2446 ( 1757 PWs) bands (ev): -15.4083 -15.4083 -5.0055 -5.0055 -4.9531 -4.9531 -2.8610 -2.8610 -2.8376 -2.8376 -2.7531 -2.7531 0.6649 0.6649 2.8327 2.8327 3.1410 3.1410 4.7747 4.7747 11.0217 11.0217 12.7469 12.7469 13.6704 13.6704 15.2688 15.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3108 0.4045 ( 1747 PWs) bands (ev): -15.3942 -15.3942 -5.0011 -5.0011 -4.9259 -4.9259 -2.8638 -2.8638 -2.8114 -2.8114 -2.7115 -2.7115 0.8432 0.8432 2.8005 2.8005 3.0857 3.0857 4.9700 4.9700 10.0120 10.0120 11.9899 11.9899 13.0566 13.0566 15.6476 15.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3108-0.7147 ( 1742 PWs) bands (ev): -15.3881 -15.3881 -4.9985 -4.9985 -4.9019 -4.9019 -2.8706 -2.8706 -2.7741 -2.7741 -2.6926 -2.6926 1.0440 1.0440 2.7692 2.7692 3.0529 3.0529 5.0314 5.0314 9.1640 9.1640 11.4662 11.4662 12.6730 12.6730 16.5874 16.5874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3108-0.5548 ( 1748 PWs) bands (ev): -15.3935 -15.3935 -4.9990 -4.9990 -4.8956 -4.8956 -2.8722 -2.8722 -2.7638 -2.7638 -2.6928 -2.6928 1.1830 1.1830 2.5086 2.5086 3.1346 3.1346 5.0739 5.0739 8.9259 8.9259 11.4018 11.4018 12.6575 12.6575 17.4861 17.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3108-0.3949 ( 1740 PWs) bands (ev): -15.4073 -15.4073 -5.0026 -5.0026 -4.9118 -4.9118 -2.8703 -2.8703 -2.7943 -2.7943 -2.6998 -2.6998 1.0753 1.0753 2.4604 2.4604 3.2334 3.2334 4.8634 4.8634 9.3313 9.3313 11.9016 11.9016 13.0438 13.0438 18.4439 18.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3108-0.2350 ( 1745 PWs) bands (ev): -15.4213 -15.4213 -5.0080 -5.0080 -4.9406 -4.9406 -2.8740 -2.8740 -2.8226 -2.8226 -2.7301 -2.7301 0.7915 0.7915 2.8087 2.8087 3.2763 3.2763 4.4122 4.4122 9.9969 9.9969 12.7976 12.7976 13.9789 13.9789 18.1697 18.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4662-0.1127 ( 1738 PWs) bands (ev): -15.3992 -15.3992 -5.0197 -5.0197 -4.9633 -4.9633 -2.9336 -2.9336 -2.8298 -2.8298 -2.7546 -2.7546 0.5483 0.5483 3.2746 3.2746 3.3546 3.3546 5.0958 5.0958 8.7231 8.7231 12.3849 12.3849 14.4600 14.4600 16.9212 16.9212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4662 0.0471 ( 1750 PWs) bands (ev): -15.3979 -15.3979 -5.0137 -5.0137 -4.9585 -4.9585 -2.9116 -2.9116 -2.8310 -2.8310 -2.7515 -2.7515 0.5939 0.5939 3.1303 3.1303 3.2310 3.2310 5.1189 5.1189 9.3430 9.3430 12.2873 12.2873 13.7325 13.7325 17.1327 17.1327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4662 0.2070 ( 1747 PWs) bands (ev): -15.3942 -15.3942 -5.0011 -5.0011 -4.9259 -4.9259 -2.8638 -2.8638 -2.8114 -2.8114 -2.7115 -2.7115 0.8432 0.8432 2.8005 2.8005 3.0857 3.0857 4.9700 4.9700 10.0120 10.0120 11.9899 11.9899 13.0566 13.0566 15.6476 15.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4662 0.3669 ( 1745 PWs) bands (ev): -15.3903 -15.3903 -4.9942 -4.9942 -4.8800 -4.8800 -2.8542 -2.8542 -2.7518 -2.7518 -2.6513 -2.6513 1.2136 1.2136 2.5982 2.5982 2.9884 2.9884 4.4841 4.4841 10.1090 10.1090 11.9121 11.9121 12.9658 12.9658 14.4631 14.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4662-0.7523 ( 1736 PWs) bands (ev): -15.3885 -15.3885 -4.9913 -4.9913 -4.8510 -4.8510 -2.8562 -2.8562 -2.7111 -2.7111 -2.6203 -2.6203 1.5830 1.5830 2.4595 2.4595 2.9028 2.9028 4.1718 4.1718 10.0257 10.0257 11.3896 11.3896 12.5136 12.5136 15.1002 15.1002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4662-0.5924 ( 1741 PWs) bands (ev): -15.3898 -15.3898 -4.9922 -4.9922 -4.8577 -4.8577 -2.8602 -2.8602 -2.7168 -2.7168 -2.6427 -2.6427 1.7884 1.7884 2.0653 2.0653 2.9661 2.9661 4.5597 4.5597 9.7290 9.7290 10.8837 10.8837 12.4007 12.4007 16.2377 16.2377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4662-0.4325 ( 1748 PWs) bands (ev): -15.3935 -15.3935 -4.9990 -4.9990 -4.8956 -4.8956 -2.8722 -2.8722 -2.7638 -2.7638 -2.6928 -2.6928 1.1830 1.1830 2.5086 2.5086 3.1346 3.1346 5.0739 5.0739 8.9259 8.9259 11.4018 11.4018 12.6575 12.6575 17.4861 17.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4662-0.2726 ( 1750 PWs) bands (ev): -15.3974 -15.3974 -5.0108 -5.0108 -4.9401 -4.9401 -2.9064 -2.9064 -2.8089 -2.8089 -2.7348 -2.7348 0.7399 0.7399 3.0364 3.0364 3.2714 3.2714 5.2064 5.2064 8.5195 8.5195 12.1042 12.1042 13.4880 13.4880 17.9227 17.9227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6216 0.1503 ( 1744 PWs) bands (ev): -15.3875 -15.3875 -5.0242 -5.0242 -4.9638 -4.9638 -2.9598 -2.9598 -2.8296 -2.8296 -2.7447 -2.7447 0.5517 0.5517 3.2904 3.2904 3.4245 3.4245 5.8475 5.8475 7.6165 7.6165 12.0773 12.0773 14.1865 14.1865 16.9406 16.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6216 0.3102 ( 1745 PWs) bands (ev): -15.3877 -15.3877 -5.0137 -5.0137 -4.9480 -4.9480 -2.9251 -2.9251 -2.8177 -2.8177 -2.7353 -2.7353 0.6747 0.6747 3.1906 3.1906 3.2325 3.2325 5.6330 5.6330 8.0876 8.0876 11.9278 11.9278 13.4036 13.4036 17.5693 17.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6216 0.4701 ( 1742 PWs) bands (ev): -15.3881 -15.3881 -4.9985 -4.9985 -4.9019 -4.9019 -2.8706 -2.8706 -2.7741 -2.7741 -2.6926 -2.6926 1.0440 1.0440 2.7692 2.7692 3.0529 3.0529 5.0314 5.0314 9.1640 9.1640 11.4662 11.4662 12.6730 12.6730 16.5874 16.5874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6216 0.6300 ( 1736 PWs) bands (ev): -15.3885 -15.3885 -4.9913 -4.9913 -4.8510 -4.8510 -2.8562 -2.8562 -2.7111 -2.7111 -2.6203 -2.6203 1.5830 1.5830 2.4595 2.4595 2.9028 2.9028 4.1718 4.1718 10.0257 10.0257 11.3896 11.3896 12.5136 12.5136 15.1002 15.1002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6216-0.4892 ( 1728 PWs) bands (ev): -15.3886 -15.3886 -4.9897 -4.9897 -4.8293 -4.8293 -2.8542 -2.8542 -2.6862 -2.6862 -2.5822 -2.5822 1.8511 1.8511 2.4848 2.4848 2.9048 2.9048 3.5594 3.5594 10.1157 10.1157 11.7329 11.7329 12.7686 12.7686 14.2001 14.2001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855-0.0512 ( 1745 PWs) bands (ev): -15.4556 -15.4556 -5.0098 -5.0098 -4.9630 -4.9630 -2.8620 -2.8620 -2.8365 -2.8365 -2.7473 -2.7473 0.7589 0.7589 2.9833 2.9833 3.1721 3.1721 3.3695 3.3695 12.5658 12.5658 14.7616 14.7616 16.2034 16.2034 17.4812 17.4812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855 0.1087 ( 1737 PWs) bands (ev): -15.4525 -15.4525 -5.0123 -5.0123 -4.9549 -4.9549 -2.8604 -2.8604 -2.8382 -2.8382 -2.7387 -2.7387 0.7853 0.7853 2.7734 2.7734 3.2193 3.2193 3.5762 3.5762 12.5576 12.5576 14.4833 14.4833 15.7120 15.7120 16.8793 16.8793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855 0.2686 ( 1731 PWs) bands (ev): -15.4317 -15.4317 -5.0118 -5.0118 -4.9482 -4.9482 -2.8649 -2.8649 -2.8335 -2.8335 -2.7435 -2.7435 0.7095 0.7095 2.8793 2.8793 3.2178 3.2178 4.1081 4.1081 11.2158 11.2158 13.2224 13.2224 14.7586 14.7586 17.0022 17.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855 0.4285 ( 1750 PWs) bands (ev): -15.4053 -15.4053 -5.0125 -5.0125 -4.9466 -4.9466 -2.8949 -2.8949 -2.8252 -2.8252 -2.7409 -2.7409 0.6637 0.6637 3.1023 3.1023 3.2257 3.2257 4.8312 4.8312 9.4079 9.4079 12.2640 12.2640 14.0112 14.0112 17.3936 17.3936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855-0.6907 ( 1746 PWs) bands (ev): -15.3887 -15.3887 -5.0136 -5.0136 -4.9500 -4.9500 -2.9249 -2.9249 -2.8200 -2.8200 -2.7377 -2.7377 0.6777 0.6777 3.1731 3.1731 3.2583 3.2583 5.5815 5.5815 8.1203 8.1203 11.8049 11.8049 13.6068 13.6068 17.6641 17.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855-0.5308 ( 1746 PWs) bands (ev): -15.3918 -15.3918 -5.0120 -5.0120 -4.9557 -4.9557 -2.9234 -2.9234 -2.8207 -2.8207 -2.7465 -2.7465 0.6755 0.6755 3.0629 3.0629 3.3076 3.3076 5.4612 5.4612 8.4177 8.4177 11.8791 11.8791 13.6487 13.6487 17.8347 17.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855-0.3710 ( 1746 PWs) bands (ev): -15.4127 -15.4127 -5.0066 -5.0066 -4.9632 -4.9632 -2.8877 -2.8877 -2.8318 -2.8318 -2.7615 -2.7615 0.6504 0.6504 2.9608 2.9608 3.2960 3.2960 4.6493 4.6493 9.9385 9.9385 12.5019 12.5019 14.1819 14.1819 17.9087 17.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855-0.2111 ( 1744 PWs) bands (ev): -15.4391 -15.4391 -5.0048 -5.0048 -4.9675 -4.9675 -2.8565 -2.8565 -2.8400 -2.8400 -2.7659 -2.7659 0.6756 0.6756 2.9687 2.9687 3.2335 3.2335 3.8413 3.8413 11.5385 11.5385 13.7102 13.7102 15.1253 15.1253 17.8508 17.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699-0.0888 ( 1737 PWs) bands (ev): -15.4592 -15.4592 -5.0036 -5.0036 -4.9592 -4.9592 -2.8614 -2.8614 -2.8315 -2.8315 -2.7208 -2.7208 0.9121 0.9121 2.7891 2.7891 3.0320 3.0320 3.4455 3.4455 12.1552 12.1552 14.8379 14.8379 16.1888 16.1888 17.1775 17.1775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699 0.0711 ( 1745 PWs) bands (ev): -15.4556 -15.4556 -5.0098 -5.0098 -4.9630 -4.9630 -2.8620 -2.8620 -2.8365 -2.8365 -2.7473 -2.7473 0.7589 0.7589 2.9833 2.9833 3.1721 3.1721 3.3695 3.3695 12.5658 12.5658 14.7616 14.7616 16.2034 16.2034 17.4812 17.4812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699 0.2310 ( 1740 PWs) bands (ev): -15.4334 -15.4334 -5.0141 -5.0141 -4.9658 -4.9658 -2.8691 -2.8691 -2.8397 -2.8397 -2.7783 -2.7783 0.5680 0.5680 3.1793 3.1793 3.2197 3.2197 3.9309 3.9309 11.6766 11.6766 13.2007 13.2007 15.4376 15.4376 17.7331 17.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699 0.3909 ( 1743 PWs) bands (ev): -15.4056 -15.4056 -5.0185 -5.0185 -4.9656 -4.9656 -2.9146 -2.9146 -2.8377 -2.8377 -2.7653 -2.7653 0.5209 0.5209 3.1482 3.1482 3.3681 3.3681 4.8238 4.8238 9.8777 9.8777 11.9528 11.9528 14.6123 14.6123 17.9361 17.9361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699-0.7283 ( 1745 PWs) bands (ev): -15.3884 -15.3884 -5.0189 -5.0189 -4.9625 -4.9625 -2.9447 -2.9447 -2.8275 -2.8275 -2.7487 -2.7487 0.5970 0.5970 3.1212 3.1212 3.4177 3.4177 5.6606 5.6606 8.2491 8.2491 11.4427 11.4427 14.0752 14.0752 18.0445 18.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699-0.5684 ( 1737 PWs) bands (ev): -15.3920 -15.3920 -5.0109 -5.0109 -4.9581 -4.9581 -2.9281 -2.9281 -2.8176 -2.8176 -2.7466 -2.7466 0.6865 0.6865 3.1194 3.1194 3.3229 3.3229 5.4766 5.4766 8.1762 8.1762 11.5560 11.5560 13.9993 13.9993 18.1495 18.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699-0.4085 ( 1738 PWs) bands (ev): -15.4143 -15.4143 -5.0007 -5.0007 -4.9555 -4.9555 -2.8804 -2.8804 -2.8224 -2.8224 -2.7433 -2.7433 0.7555 0.7555 3.0965 3.0965 3.1557 3.1557 4.5227 4.5227 9.4191 9.4191 12.3217 12.3217 14.3745 14.3745 18.0145 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699-0.2487 ( 1743 PWs) bands (ev): -15.4421 -15.4421 -4.9981 -4.9981 -4.9563 -4.9563 -2.8530 -2.8530 -2.8317 -2.8317 -2.7276 -2.7276 0.8565 0.8565 2.9088 2.9088 3.0818 3.0818 3.7761 3.7761 10.8931 10.8931 13.6561 13.6561 15.1197 15.1197 17.5856 17.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.1264 ( 1743 PWs) bands (ev): -15.4421 -15.4421 -4.9981 -4.9981 -4.9563 -4.9563 -2.8530 -2.8530 -2.8317 -2.8317 -2.7276 -2.7276 0.8565 0.8565 2.9088 2.9088 3.0818 3.0818 3.7761 3.7761 10.8931 10.8931 13.6561 13.6561 15.1197 15.1197 17.5856 17.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253 0.0335 ( 1744 PWs) bands (ev): -15.4391 -15.4391 -5.0048 -5.0048 -4.9675 -4.9675 -2.8565 -2.8565 -2.8400 -2.8400 -2.7659 -2.7659 0.6756 0.6756 2.9687 2.9687 3.2335 3.2335 3.8413 3.8413 11.5385 11.5385 13.7102 13.7102 15.1253 15.1253 17.8508 17.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253 0.1934 ( 1751 PWs) bands (ev): -15.4221 -15.4221 -5.0107 -5.0107 -4.9678 -4.9678 -2.8736 -2.8736 -2.8377 -2.8377 -2.7808 -2.7808 0.5650 0.5650 3.0208 3.0208 3.2159 3.2159 4.3732 4.3732 11.2480 11.2480 13.2099 13.2099 14.4107 14.4107 16.6377 16.6377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253 0.3533 ( 1755 PWs) bands (ev): -15.4010 -15.4010 -5.0114 -5.0114 -4.9593 -4.9593 -2.8958 -2.8958 -2.8363 -2.8363 -2.7554 -2.7554 0.5891 0.5891 3.0810 3.0810 3.1776 3.1776 4.9868 4.9868 10.2107 10.2107 11.7508 11.7508 13.9805 13.9805 16.9182 16.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.7659 ( 1751 PWs) bands (ev): -15.3882 -15.3882 -5.0074 -5.0074 -4.9443 -4.9443 -2.9051 -2.9051 -2.8153 -2.8153 -2.7349 -2.7349 0.7431 0.7431 2.9697 2.9697 3.2292 3.2292 5.4397 5.4397 8.9976 8.9976 10.9971 10.9971 13.4968 13.4968 17.8279 17.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.6060 ( 1739 PWs) bands (ev): -15.3913 -15.3913 -5.0011 -5.0011 -4.9299 -4.9299 -2.8906 -2.8906 -2.7942 -2.7942 -2.7262 -2.7262 0.9362 0.9362 2.8660 2.8660 3.1340 3.1340 5.3518 5.3518 8.5895 8.5895 11.0521 11.0521 13.2397 13.2397 18.6604 18.6604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.4461 ( 1744 PWs) bands (ev): -15.4084 -15.4084 -4.9960 -4.9960 -4.9264 -4.9264 -2.8623 -2.8623 -2.8071 -2.8071 -2.7072 -2.7072 1.0519 1.0519 2.6904 2.6904 3.1063 3.1063 4.7495 4.7495 9.1076 9.1076 11.8173 11.8173 13.3383 13.3383 19.0112 19.0112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.2862 ( 1731 PWs) bands (ev): -15.4294 -15.4294 -4.9948 -4.9948 -4.9380 -4.9380 -2.8423 -2.8423 -2.8305 -2.8305 -2.7026 -2.7026 1.0175 1.0175 2.6488 2.6488 3.1420 3.1420 4.1326 4.1326 9.9690 9.9690 12.9678 12.9678 13.9741 13.9741 18.1409 18.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807-0.1639 ( 1738 PWs) bands (ev): -15.4143 -15.4143 -5.0007 -5.0007 -4.9555 -4.9555 -2.8804 -2.8804 -2.8224 -2.8224 -2.7433 -2.7433 0.7555 0.7555 3.0965 3.0965 3.1557 3.1557 4.5227 4.5227 9.4191 9.4191 12.3217 12.3217 14.3745 14.3745 18.0145 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807-0.0040 ( 1746 PWs) bands (ev): -15.4127 -15.4127 -5.0066 -5.0066 -4.9632 -4.9632 -2.8877 -2.8877 -2.8318 -2.8318 -2.7615 -2.7615 0.6504 0.6504 2.9608 2.9608 3.2960 3.2960 4.6493 4.6493 9.9385 9.9385 12.5019 12.5019 14.1819 14.1819 17.9087 17.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807 0.1558 ( 1758 PWs) bands (ev): -15.4043 -15.4043 -5.0066 -5.0066 -4.9510 -4.9510 -2.8795 -2.8795 -2.8272 -2.8272 -2.7497 -2.7497 0.6949 0.6949 2.7918 2.7918 3.2450 3.2450 4.9117 4.9117 10.2645 10.2645 12.3185 12.3185 13.5158 13.5158 16.6532 16.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807 0.3157 ( 1747 PWs) bands (ev): -15.3942 -15.3942 -5.0011 -5.0011 -4.9259 -4.9259 -2.8638 -2.8638 -2.8114 -2.8114 -2.7115 -2.7115 0.8432 0.8432 2.8005 2.8005 3.0857 3.0857 4.9700 4.9700 10.0120 10.0120 11.9899 11.9899 13.0566 13.0566 15.6476 15.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807-0.8035 ( 1743 PWs) bands (ev): -15.3882 -15.3882 -4.9961 -4.9961 -4.8980 -4.8980 -2.8666 -2.8666 -2.7617 -2.7617 -2.6898 -2.6898 1.0944 1.0944 2.8027 2.8027 2.9209 2.9209 4.8745 4.8745 9.7557 9.7557 11.0796 11.0796 12.7253 12.7253 16.1946 16.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807-0.6436 ( 1735 PWs) bands (ev): -15.3899 -15.3899 -4.9930 -4.9930 -4.8846 -4.8846 -2.8653 -2.8653 -2.7368 -2.7368 -2.6878 -2.6878 1.4168 1.4168 2.4986 2.4986 2.8415 2.8415 4.9315 4.9315 9.4865 9.4865 10.8183 10.8183 12.2514 12.2514 17.3579 17.3579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807-0.4837 ( 1737 PWs) bands (ev): -15.3983 -15.3983 -4.9929 -4.9929 -4.8961 -4.8961 -2.8578 -2.8578 -2.7735 -2.7735 -2.6827 -2.6827 1.4487 1.4487 2.3273 2.3273 2.9314 2.9314 4.9690 4.9690 9.1434 9.1434 11.3184 11.3184 12.3091 12.3091 18.4916 18.4916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807-0.3238 ( 1744 PWs) bands (ev): -15.4084 -15.4084 -4.9960 -4.9960 -4.9264 -4.9264 -2.8623 -2.8623 -2.8071 -2.8071 -2.7072 -2.7072 1.0519 1.0519 2.6904 2.6904 3.1063 3.1063 4.7495 4.7495 9.1076 9.1076 11.8173 11.8173 13.3383 13.3383 19.0112 19.0112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072 0.0991 ( 1737 PWs) bands (ev): -15.3920 -15.3920 -5.0109 -5.0109 -4.9581 -4.9581 -2.9281 -2.9281 -2.8176 -2.8176 -2.7466 -2.7466 0.6865 0.6865 3.1194 3.1194 3.3229 3.3229 5.4766 5.4766 8.1762 8.1762 11.5560 11.5560 13.9993 13.9993 18.1495 18.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072 0.2590 ( 1746 PWs) bands (ev): -15.3918 -15.3918 -5.0120 -5.0120 -4.9557 -4.9557 -2.9234 -2.9234 -2.8207 -2.8207 -2.7465 -2.7465 0.6755 0.6755 3.0629 3.0629 3.3076 3.3076 5.4612 5.4612 8.4177 8.4177 11.8791 11.8791 13.6487 13.6487 17.8347 17.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072 0.4189 ( 1750 PWs) bands (ev): -15.3906 -15.3906 -5.0031 -5.0031 -4.9261 -4.9261 -2.8802 -2.8802 -2.8060 -2.8060 -2.7167 -2.7167 0.8786 0.8786 2.7215 2.7215 3.2320 3.2320 5.2357 5.2357 9.1475 9.1475 11.6313 11.6313 13.0105 13.0105 17.3513 17.3513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072 0.5788 ( 1745 PWs) bands (ev): -15.3892 -15.3892 -4.9950 -4.9950 -4.8828 -4.8828 -2.8521 -2.8521 -2.7691 -2.7691 -2.6545 -2.6545 1.2195 1.2195 2.5391 2.5391 3.0337 3.0337 4.6982 4.6982 9.8186 9.8186 11.5681 11.5681 12.4711 12.4711 15.8659 15.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072-0.5404 ( 1736 PWs) bands (ev): -15.3885 -15.3885 -4.9913 -4.9913 -4.8510 -4.8510 -2.8562 -2.8562 -2.7111 -2.7111 -2.6203 -2.6203 1.5830 1.5830 2.4595 2.4595 2.9028 2.9028 4.1718 4.1718 10.0257 10.0257 11.3896 11.3896 12.5136 12.5136 15.1002 15.1002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072-0.3805 ( 1738 PWs) bands (ev): -15.3888 -15.3888 -4.9903 -4.9903 -4.8514 -4.8514 -2.8619 -2.8619 -2.6863 -2.6863 -2.6473 -2.6473 1.9670 1.9670 2.0654 2.0654 2.8130 2.8130 4.3500 4.3500 10.0506 10.0506 11.0523 11.0523 12.0271 12.0271 15.9539 15.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072-0.2207 ( 1735 PWs) bands (ev): -15.3899 -15.3899 -4.9930 -4.9930 -4.8846 -4.8846 -2.8653 -2.8653 -2.7368 -2.7368 -2.6878 -2.6878 1.4168 1.4168 2.4986 2.4986 2.8415 2.8415 4.9315 4.9315 9.4865 9.4865 10.8183 10.8183 12.2514 12.2514 17.3579 17.3579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072-0.0608 ( 1739 PWs) bands (ev): -15.3913 -15.3913 -5.0011 -5.0011 -4.9299 -4.9299 -2.8906 -2.8906 -2.7942 -2.7942 -2.7262 -2.7262 0.9362 0.9362 2.8660 2.8660 3.1340 3.1340 5.3518 5.3518 8.5895 8.5895 11.0521 11.0521 13.2397 13.2397 18.6604 18.6604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518 0.0615 ( 1745 PWs) bands (ev): -15.3884 -15.3884 -5.0189 -5.0189 -4.9625 -4.9625 -2.9447 -2.9447 -2.8275 -2.8275 -2.7487 -2.7487 0.5970 0.5970 3.1212 3.1212 3.4177 3.4177 5.6606 5.6606 8.2491 8.2491 11.4427 11.4427 14.0752 14.0752 18.0445 18.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518 0.2214 ( 1746 PWs) bands (ev): -15.3887 -15.3887 -5.0136 -5.0136 -4.9500 -4.9500 -2.9249 -2.9249 -2.8200 -2.8200 -2.7377 -2.7377 0.6777 0.6777 3.1731 3.1731 3.2583 3.2583 5.5815 5.5815 8.1203 8.1203 11.8049 11.8049 13.6068 13.6068 17.6641 17.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518 0.3813 ( 1756 PWs) bands (ev): -15.3889 -15.3889 -5.0011 -5.0011 -4.9078 -4.9078 -2.8722 -2.8722 -2.7935 -2.7935 -2.6949 -2.6949 1.0044 1.0044 2.7429 2.7429 3.1672 3.1672 5.1890 5.1890 8.7082 8.7082 11.5554 11.5554 12.7944 12.7944 18.0148 18.0148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518 0.5412 ( 1746 PWs) bands (ev): -15.3890 -15.3890 -4.9923 -4.9923 -4.8588 -4.8588 -2.8443 -2.8443 -2.7569 -2.7569 -2.6195 -2.6195 1.5630 1.5630 2.3702 2.3702 2.8843 2.8843 4.5760 4.5760 9.7007 9.7007 11.1232 11.1232 12.1592 12.1592 16.8055 16.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518-0.5780 ( 1732 PWs) bands (ev): -15.3888 -15.3888 -4.9897 -4.9897 -4.8347 -4.8347 -2.8469 -2.8469 -2.7172 -2.7172 -2.5823 -2.5823 1.9305 1.9305 2.4164 2.4164 2.5829 2.5829 4.0589 4.0589 10.1557 10.1557 11.3601 11.3601 11.9619 11.9619 15.6105 15.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518-0.4181 ( 1736 PWs) bands (ev): -15.3885 -15.3885 -4.9913 -4.9913 -4.8510 -4.8510 -2.8562 -2.8562 -2.7111 -2.7111 -2.6203 -2.6203 1.5830 1.5830 2.4595 2.4595 2.9028 2.9028 4.1718 4.1718 10.0257 10.0257 11.3896 11.3896 12.5136 12.5136 15.1002 15.1002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518-0.2582 ( 1743 PWs) bands (ev): -15.3882 -15.3882 -4.9961 -4.9961 -4.8980 -4.8980 -2.8666 -2.8666 -2.7617 -2.7617 -2.6898 -2.6898 1.0944 1.0944 2.8027 2.8027 2.9209 2.9209 4.8745 4.8745 9.7557 9.7557 11.0796 11.0796 12.7253 12.7253 16.1946 16.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518-0.0983 ( 1751 PWs) bands (ev): -15.3882 -15.3882 -5.0074 -5.0074 -4.9443 -4.9443 -2.9051 -2.9051 -2.8153 -2.8153 -2.7349 -2.7349 0.7431 0.7431 2.9697 2.9697 3.2292 3.2292 5.4397 5.4397 8.9976 8.9976 10.9971 10.9971 13.4968 13.4968 17.8279 17.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3963 0.0240 ( 1743 PWs) bands (ev): -15.4056 -15.4056 -5.0185 -5.0185 -4.9656 -4.9656 -2.9146 -2.9146 -2.8377 -2.8377 -2.7653 -2.7653 0.5209 0.5209 3.1482 3.1482 3.3681 3.3681 4.8238 4.8238 9.8777 9.8777 11.9528 11.9528 14.6123 14.6123 17.9361 17.9361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3963 0.1838 ( 1750 PWs) bands (ev): -15.4053 -15.4053 -5.0125 -5.0125 -4.9466 -4.9466 -2.8949 -2.8949 -2.8252 -2.8252 -2.7409 -2.7409 0.6637 0.6637 3.1023 3.1023 3.2257 3.2257 4.8312 4.8312 9.4079 9.4079 12.2640 12.2640 14.0112 14.0112 17.3936 17.3936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3963 0.3437 ( 1747 PWs) bands (ev): -15.4003 -15.4003 -5.0024 -5.0024 -4.9064 -4.9064 -2.8641 -2.8641 -2.7991 -2.7991 -2.6882 -2.6882 1.0245 1.0245 2.6071 2.6071 3.2040 3.2040 4.8773 4.8773 9.2160 9.2160 11.9320 11.9320 12.9683 12.9683 17.8125 17.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3963 0.5036 ( 1747 PWs) bands (ev): -15.3936 -15.3936 -4.9948 -4.9948 -4.8689 -4.8689 -2.8459 -2.8459 -2.7724 -2.7724 -2.6340 -2.6340 1.5117 1.5117 2.2303 2.2303 3.0371 3.0371 4.7375 4.7375 9.4031 9.4031 11.2868 11.2868 12.3499 12.3499 17.7974 17.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3963-0.6156 ( 1746 PWs) bands (ev): -15.3890 -15.3890 -4.9923 -4.9923 -4.8588 -4.8588 -2.8443 -2.8443 -2.7569 -2.7569 -2.6195 -2.6195 1.5630 1.5630 2.3702 2.3702 2.8843 2.8843 4.5760 4.5760 9.7007 9.7007 11.1232 11.1232 12.1592 12.1592 16.8055 16.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3963-0.4557 ( 1745 PWs) bands (ev): -15.3892 -15.3892 -4.9950 -4.9950 -4.8828 -4.8828 -2.8521 -2.8521 -2.7691 -2.7691 -2.6545 -2.6545 1.2195 1.2195 2.5391 2.5391 3.0337 3.0337 4.6982 4.6982 9.8186 9.8186 11.5681 11.5681 12.4711 12.4711 15.8659 15.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3963-0.2958 ( 1747 PWs) bands (ev): -15.3942 -15.3942 -5.0011 -5.0011 -4.9259 -4.9259 -2.8638 -2.8638 -2.8114 -2.8114 -2.7115 -2.7115 0.8432 0.8432 2.8005 2.8005 3.0857 3.0857 4.9700 4.9700 10.0120 10.0120 11.9899 11.9899 13.0566 13.0566 15.6476 15.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3963-0.1359 ( 1755 PWs) bands (ev): -15.4010 -15.4010 -5.0114 -5.0114 -4.9593 -4.9593 -2.8958 -2.8958 -2.8363 -2.8363 -2.7554 -2.7554 0.5891 0.5891 3.0810 3.0810 3.1776 3.1776 4.9868 4.9868 10.2107 10.2107 11.7508 11.7508 13.9805 13.9805 16.9182 16.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409-0.0136 ( 1740 PWs) bands (ev): -15.4334 -15.4334 -5.0141 -5.0141 -4.9658 -4.9658 -2.8691 -2.8691 -2.8397 -2.8397 -2.7783 -2.7783 0.5680 0.5680 3.1793 3.1793 3.2197 3.2197 3.9309 3.9309 11.6766 11.6766 13.2007 13.2007 15.4376 15.4376 17.7331 17.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409 0.1463 ( 1731 PWs) bands (ev): -15.4317 -15.4317 -5.0118 -5.0118 -4.9482 -4.9482 -2.8649 -2.8649 -2.8335 -2.8335 -2.7435 -2.7435 0.7095 0.7095 2.8793 2.8793 3.2178 3.2178 4.1081 4.1081 11.2158 11.2158 13.2224 13.2224 14.7586 14.7586 17.0022 17.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409 0.3061 ( 1744 PWs) bands (ev): -15.4180 -15.4180 -5.0067 -5.0067 -4.9235 -4.9235 -2.8607 -2.8607 -2.8186 -2.8186 -2.7052 -2.7052 0.9110 0.9110 2.5801 2.5801 3.2380 3.2380 4.4977 4.4977 10.2483 10.2483 12.6648 12.6648 13.5908 13.5908 17.1585 17.1585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409 0.4660 ( 1747 PWs) bands (ev): -15.4003 -15.4003 -5.0024 -5.0024 -4.9064 -4.9064 -2.8641 -2.8641 -2.7991 -2.7991 -2.6882 -2.6882 1.0245 1.0245 2.6071 2.6071 3.2040 3.2040 4.8773 4.8773 9.2160 9.2160 11.9320 11.9320 12.9683 12.9683 17.8125 17.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409-0.6532 ( 1756 PWs) bands (ev): -15.3889 -15.3889 -5.0011 -5.0011 -4.9078 -4.9078 -2.8722 -2.8722 -2.7935 -2.7935 -2.6949 -2.6949 1.0044 1.0044 2.7429 2.7429 3.1672 3.1672 5.1890 5.1890 8.7082 8.7082 11.5554 11.5554 12.7944 12.7944 18.0148 18.0149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409-0.4933 ( 1750 PWs) bands (ev): -15.3906 -15.3906 -5.0031 -5.0031 -4.9261 -4.9261 -2.8802 -2.8802 -2.8060 -2.8060 -2.7167 -2.7167 0.8786 0.8786 2.7215 2.7215 3.2320 3.2320 5.2357 5.2357 9.1475 9.1475 11.6313 11.6313 13.0105 13.0105 17.3513 17.3513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409-0.3334 ( 1758 PWs) bands (ev): -15.4043 -15.4043 -5.0066 -5.0066 -4.9510 -4.9510 -2.8795 -2.8795 -2.8272 -2.8272 -2.7497 -2.7497 0.6949 0.6949 2.7918 2.7918 3.2450 3.2450 4.9117 4.9117 10.2645 10.2645 12.3185 12.3185 13.5158 13.5158 16.6532 16.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409-0.1735 ( 1751 PWs) bands (ev): -15.4221 -15.4221 -5.0107 -5.0107 -4.9678 -4.9678 -2.8736 -2.8736 -2.8377 -2.8377 -2.7808 -2.7808 0.5650 0.5650 3.0208 3.0208 3.2159 3.2159 4.3732 4.3732 11.2480 11.2480 13.2099 13.2099 14.4107 14.4107 16.6377 16.6377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711-0.1024 ( 1744 PWs) bands (ev): -15.4275 -15.4275 -5.0120 -5.0120 -4.9631 -4.9631 -2.8796 -2.8796 -2.8343 -2.8343 -2.7668 -2.7668 0.5979 0.5979 3.1796 3.1796 3.2405 3.2405 4.0954 4.0954 10.6853 10.6853 13.2761 13.2761 15.2006 15.2006 17.0224 17.0224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711 0.0575 ( 1731 PWs) bands (ev): -15.4317 -15.4317 -5.0118 -5.0118 -4.9482 -4.9482 -2.8649 -2.8649 -2.8335 -2.8335 -2.7435 -2.7435 0.7095 0.7095 2.8793 2.8793 3.2178 3.2178 4.1081 4.1081 11.2158 11.2158 13.2224 13.2224 14.7586 14.7586 17.0022 17.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711 0.2174 ( 1740 PWs) bands (ev): -15.4229 -15.4229 -5.0065 -5.0065 -4.9274 -4.9274 -2.8508 -2.8508 -2.8256 -2.8256 -2.7073 -2.7073 0.8812 0.8812 2.6253 2.6253 3.1645 3.1645 4.3310 4.3310 10.7905 10.7905 12.9248 12.9248 14.3863 14.3863 15.6794 15.6794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711 0.3773 ( 1750 PWs) bands (ev): -15.4063 -15.4063 -5.0007 -5.0007 -4.9114 -4.9114 -2.8469 -2.8469 -2.8131 -2.8131 -2.6845 -2.6845 0.9913 0.9913 2.6748 2.6748 3.1262 3.1262 4.5455 4.5455 9.8700 9.8700 12.1194 12.1194 13.6374 13.6374 16.1798 16.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711-0.7419 ( 1756 PWs) bands (ev): -15.3915 -15.3915 -4.9975 -4.9975 -4.9097 -4.9097 -2.8620 -2.8620 -2.7954 -2.7954 -2.6939 -2.6939 1.0601 1.0601 2.7192 2.7192 3.1100 3.1100 4.9350 4.9350 9.1408 9.1408 11.2564 11.2564 13.1599 13.1599 17.0860 17.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711-0.5820 ( 1750 PWs) bands (ev): -15.3872 -15.3872 -4.9986 -4.9986 -4.9232 -4.9232 -2.8821 -2.8821 -2.7870 -2.7870 -2.7255 -2.7255 1.0404 1.0404 2.5980 2.5980 3.2009 3.2009 5.3664 5.3664 8.8560 8.8560 10.9336 10.9336 13.0616 13.0616 17.9234 17.9234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711-0.4222 ( 1742 PWs) bands (ev): -15.3960 -15.3960 -5.0022 -5.0022 -4.9454 -4.9454 -2.8908 -2.8908 -2.8094 -2.8094 -2.7463 -2.7463 0.8503 0.8503 2.6787 2.6787 3.2825 3.2825 5.2487 5.2487 9.2367 9.2367 11.3844 11.3844 13.3880 13.3880 18.7237 18.7237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711-0.2623 ( 1746 PWs) bands (ev): -15.4127 -15.4127 -5.0066 -5.0066 -4.9632 -4.9632 -2.8877 -2.8877 -2.8318 -2.8318 -2.7615 -2.7615 0.6504 0.6504 2.9608 2.9608 3.2960 3.2960 4.6493 4.6493 9.9385 9.9385 12.5019 12.5019 14.1819 14.1819 17.9087 17.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157-0.1400 ( 1743 PWs) bands (ev): -15.4421 -15.4421 -4.9981 -4.9981 -4.9563 -4.9563 -2.8530 -2.8530 -2.8317 -2.8317 -2.7276 -2.7276 0.8565 0.8565 2.9088 2.9088 3.0818 3.0818 3.7761 3.7761 10.8931 10.8931 13.6561 13.6561 15.1197 15.1197 17.5856 17.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157 0.0199 ( 1744 PWs) bands (ev): -15.4454 -15.4454 -5.0082 -5.0082 -4.9508 -4.9508 -2.8559 -2.8559 -2.8399 -2.8399 -2.7293 -2.7293 0.8212 0.8212 2.7395 2.7395 3.2425 3.2425 3.7543 3.7543 11.5664 11.5664 13.9357 13.9357 14.9074 14.9074 18.1900 18.1900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157 0.1798 ( 1731 PWs) bands (ev): -15.4317 -15.4317 -5.0118 -5.0118 -4.9482 -4.9482 -2.8649 -2.8649 -2.8335 -2.8335 -2.7435 -2.7435 0.7095 0.7095 2.8793 2.8793 3.2178 3.2178 4.1081 4.1081 11.2158 11.2158 13.2224 13.2224 14.7586 14.7586 17.0022 17.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157 0.3397 ( 1736 PWs) bands (ev): -15.4090 -15.4090 -5.0103 -5.0103 -4.9487 -4.9487 -2.8782 -2.8782 -2.8352 -2.8352 -2.7436 -2.7436 0.6615 0.6615 3.0996 3.0996 3.1436 3.1436 4.6823 4.6823 10.1626 10.1626 11.8470 11.8470 14.2469 14.2469 17.5533 17.5533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157-0.7795 ( 1742 PWs) bands (ev): -15.3906 -15.3906 -5.0064 -5.0064 -4.9498 -4.9498 -2.9020 -2.9020 -2.8242 -2.8242 -2.7396 -2.7396 0.7498 0.7498 3.0150 3.0150 3.1976 3.1976 5.3504 5.3504 9.0066 9.0066 10.9963 10.9963 13.5874 13.5874 18.5162 18.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157-0.6196 ( 1742 PWs) bands (ev): -15.3873 -15.3873 -4.9998 -4.9998 -4.9513 -4.9513 -2.9043 -2.9043 -2.8105 -2.8105 -2.7449 -2.7449 0.8758 0.8758 2.9222 2.9222 3.1273 3.1273 5.5865 5.5865 8.5199 8.5199 10.9068 10.9068 13.2612 13.2612 19.1832 19.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157-0.4597 ( 1739 PWs) bands (ev): -15.4011 -15.4011 -4.9905 -4.9905 -4.9564 -4.9564 -2.8756 -2.8756 -2.8204 -2.8204 -2.7426 -2.7426 0.9072 0.9072 2.8524 2.8524 3.1083 3.1083 5.0129 5.0129 9.0511 9.0511 11.5343 11.5343 13.4473 13.4473 19.2388 19.2388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157-0.2999 ( 1734 PWs) bands (ev): -15.4238 -15.4238 -4.9876 -4.9876 -4.9608 -4.9608 -2.8436 -2.8436 -2.8373 -2.8373 -2.7358 -2.7358 0.8690 0.8690 2.8928 2.8928 3.1025 3.1025 4.2462 4.2462 9.9396 9.9396 12.6543 12.6543 14.2153 14.2153 18.2630 18.2630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397-0.1776 ( 1733 PWs) bands (ev): -15.4409 -15.4409 -4.9852 -4.9852 -4.9467 -4.9467 -2.8476 -2.8476 -2.8103 -2.8103 -2.6922 -2.6922 1.1152 1.1152 2.7088 2.7088 2.9717 2.9717 3.7385 3.7385 10.2053 10.2053 13.7745 13.7745 15.1148 15.1148 16.2381 16.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397-0.0177 ( 1743 PWs) bands (ev): -15.4421 -15.4421 -4.9981 -4.9981 -4.9563 -4.9563 -2.8530 -2.8530 -2.8317 -2.8317 -2.7276 -2.7276 0.8565 0.8565 2.9088 2.9088 3.0818 3.0818 3.7761 3.7761 10.8931 10.8931 13.6561 13.6561 15.1197 15.1197 17.5856 17.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397 0.1422 ( 1744 PWs) bands (ev): -15.4275 -15.4275 -5.0120 -5.0120 -4.9631 -4.9631 -2.8796 -2.8796 -2.8343 -2.8343 -2.7668 -2.7668 0.5979 0.5979 3.1796 3.1796 3.2405 3.2405 4.0954 4.0954 10.6853 10.6853 13.2761 13.2761 15.2006 15.2006 17.0224 17.0224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397 0.3021 ( 1743 PWs) bands (ev): -15.4056 -15.4056 -5.0185 -5.0185 -4.9656 -4.9656 -2.9146 -2.9146 -2.8377 -2.8377 -2.7653 -2.7653 0.5209 0.5209 3.1482 3.1482 3.3681 3.3681 4.8238 4.8238 9.8777 9.8777 11.9528 11.9528 14.6123 14.6123 17.9361 17.9361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397-0.8171 ( 1746 PWs) bands (ev): -15.3893 -15.3893 -5.0137 -5.0137 -4.9611 -4.9611 -2.9295 -2.9295 -2.8249 -2.8249 -2.7533 -2.7533 0.6485 0.6485 2.9464 2.9464 3.4130 3.4130 5.5411 5.5411 9.0664 9.0664 10.5833 10.5833 14.0561 14.0561 19.6422 19.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397-0.6572 ( 1740 PWs) bands (ev): -15.3882 -15.3882 -4.9987 -4.9987 -4.9516 -4.9516 -2.9071 -2.9071 -2.7987 -2.7987 -2.7496 -2.7496 0.8928 0.8928 2.7688 2.7688 3.2962 3.2962 5.5318 5.5318 8.7142 8.7142 10.3035 10.3035 13.7786 13.7786 18.7721 18.7721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397-0.4973 ( 1733 PWs) bands (ev): -15.4029 -15.4029 -4.9835 -4.9835 -4.9428 -4.9428 -2.8641 -2.8641 -2.7961 -2.7961 -2.7246 -2.7246 1.0965 1.0965 2.7390 2.7390 3.0885 3.0885 4.7418 4.7418 8.9399 8.9399 11.2130 11.2130 13.8486 13.8486 17.8596 17.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397-0.3374 ( 1728 PWs) bands (ev): -15.4247 -15.4247 -4.9792 -4.9792 -4.9401 -4.9401 -2.8430 -2.8430 -2.8017 -2.8017 -2.6932 -2.6932 1.1765 1.1765 2.7623 2.7623 2.9625 2.9625 4.0001 4.0001 9.4412 9.4412 12.7365 12.7365 14.2732 14.2732 16.9399 16.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2951-0.2151 ( 1728 PWs) bands (ev): -15.4247 -15.4247 -4.9792 -4.9792 -4.9401 -4.9401 -2.8430 -2.8430 -2.8017 -2.8017 -2.6932 -2.6932 1.1765 1.1765 2.7623 2.7623 2.9625 2.9625 4.0001 4.0001 9.4412 9.4412 12.7365 12.7365 14.2732 14.2732 16.9399 16.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2951-0.0552 ( 1734 PWs) bands (ev): -15.4238 -15.4238 -4.9876 -4.9876 -4.9608 -4.9608 -2.8436 -2.8436 -2.8373 -2.8373 -2.7358 -2.7358 0.8690 0.8690 2.8928 2.8928 3.1025 3.1025 4.2462 4.2462 9.9396 9.9396 12.6543 12.6543 14.2153 14.2153 18.2630 18.2630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2951 0.1046 ( 1746 PWs) bands (ev): -15.4127 -15.4127 -5.0066 -5.0066 -4.9632 -4.9632 -2.8877 -2.8877 -2.8318 -2.8318 -2.7615 -2.7615 0.6504 0.6504 2.9608 2.9608 3.2960 3.2960 4.6493 4.6493 9.9385 9.9385 12.5019 12.5019 14.1819 14.1819 17.9087 17.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2951 0.2645 ( 1750 PWs) bands (ev): -15.3979 -15.3979 -5.0137 -5.0137 -4.9585 -4.9585 -2.9116 -2.9116 -2.8310 -2.8310 -2.7515 -2.7515 0.5939 0.5939 3.1303 3.1303 3.2310 3.2310 5.1189 5.1189 9.3430 9.3430 12.2873 12.2873 13.7325 13.7325 17.1327 17.1327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2951-0.8547 ( 1751 PWs) bands (ev): -15.3882 -15.3882 -5.0074 -5.0074 -4.9443 -4.9443 -2.9051 -2.9051 -2.8153 -2.8153 -2.7349 -2.7349 0.7431 0.7431 2.9697 2.9697 3.2292 3.2292 5.4397 5.4397 8.9976 8.9976 10.9971 10.9971 13.4968 13.4968 17.8279 17.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2951-0.6948 ( 1741 PWs) bands (ev): -15.3893 -15.3893 -4.9955 -4.9955 -4.9239 -4.9239 -2.8776 -2.8776 -2.7884 -2.7884 -2.7205 -2.7205 1.0827 1.0827 2.6883 2.6883 3.0717 3.0717 5.3033 5.3033 9.2301 9.2301 10.1502 10.1502 13.1524 13.1524 19.1620 19.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2951-0.5349 ( 1737 PWs) bands (ev): -15.4004 -15.4004 -4.9849 -4.9849 -4.9114 -4.9114 -2.8410 -2.8410 -2.7964 -2.7964 -2.6842 -2.6842 1.4614 1.4614 2.5125 2.5125 2.7915 2.7915 4.7726 4.7726 9.0948 9.0948 11.0071 11.0071 12.9332 12.9332 18.6275 18.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2951-0.3750 ( 1733 PWs) bands (ev): -15.4150 -15.4150 -4.9798 -4.9798 -4.9174 -4.9174 -2.8305 -2.8305 -2.8004 -2.8004 -2.6675 -2.6675 1.4751 1.4751 2.5455 2.5455 2.8169 2.8169 4.2041 4.2041 9.0954 9.0954 12.3127 12.3127 13.2620 13.2620 17.5825 17.5825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927 0.0479 ( 1733 PWs) bands (ev): -15.4029 -15.4029 -4.9835 -4.9835 -4.9428 -4.9428 -2.8641 -2.8641 -2.7961 -2.7961 -2.7246 -2.7246 1.0965 1.0965 2.7390 2.7390 3.0885 3.0885 4.7418 4.7418 8.9399 8.9399 11.2130 11.2130 13.8486 13.8486 17.8596 17.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927 0.2078 ( 1739 PWs) bands (ev): -15.4011 -15.4011 -4.9905 -4.9905 -4.9564 -4.9564 -2.8756 -2.8756 -2.8204 -2.8204 -2.7426 -2.7426 0.9072 0.9072 2.8524 2.8524 3.1083 3.1083 5.0129 5.0129 9.0511 9.0511 11.5343 11.5343 13.4473 13.4473 19.2388 19.2388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927 0.3677 ( 1742 PWs) bands (ev): -15.3960 -15.3960 -5.0022 -5.0022 -4.9454 -4.9454 -2.8908 -2.8908 -2.8094 -2.8094 -2.7463 -2.7463 0.8503 0.8503 2.6787 2.6787 3.2825 3.2825 5.2487 5.2487 9.2367 9.2367 11.3844 11.3844 13.3880 13.3880 18.7237 18.7237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927 0.5276 ( 1750 PWs) bands (ev): -15.3906 -15.3906 -5.0031 -5.0031 -4.9261 -4.9261 -2.8802 -2.8802 -2.8060 -2.8060 -2.7167 -2.7167 0.8786 0.8786 2.7215 2.7215 3.2320 3.2320 5.2357 5.2357 9.1475 9.1475 11.6313 11.6313 13.0105 13.0105 17.3513 17.3513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927-0.5916 ( 1742 PWs) bands (ev): -15.3881 -15.3881 -4.9985 -4.9985 -4.9019 -4.9019 -2.8706 -2.8706 -2.7741 -2.7741 -2.6926 -2.6926 1.0440 1.0440 2.7692 2.7692 3.0529 3.0529 5.0314 5.0314 9.1640 9.1640 11.4662 11.4662 12.6730 12.6730 16.5874 16.5874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927-0.4317 ( 1735 PWs) bands (ev): -15.3899 -15.3899 -4.9930 -4.9930 -4.8846 -4.8846 -2.8653 -2.8653 -2.7368 -2.7368 -2.6878 -2.6878 1.4168 1.4168 2.4986 2.4986 2.8415 2.8415 4.9315 4.9315 9.4865 9.4865 10.8183 10.8183 12.2514 12.2514 17.3579 17.3579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927-0.2719 ( 1724 PWs) bands (ev): -15.3950 -15.3950 -4.9876 -4.9876 -4.8877 -4.8877 -2.8459 -2.8459 -2.7706 -2.7706 -2.6676 -2.6676 1.8110 1.8110 2.2653 2.2653 2.5647 2.5647 4.9089 4.9089 9.4231 9.4231 11.0774 11.0774 11.8033 11.8033 18.9371 18.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927-0.1120 ( 1737 PWs) bands (ev): -15.4004 -15.4004 -4.9849 -4.9849 -4.9114 -4.9114 -2.8410 -2.8410 -2.7964 -2.7964 -2.6842 -2.6842 1.4614 1.4614 2.5125 2.5125 2.7915 2.7915 4.7726 4.7726 9.0948 9.0948 11.0071 11.0071 12.9332 12.9332 18.6275 18.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373 0.0103 ( 1740 PWs) bands (ev): -15.3882 -15.3882 -4.9987 -4.9987 -4.9516 -4.9516 -2.9071 -2.9071 -2.7987 -2.7987 -2.7496 -2.7496 0.8928 0.8928 2.7688 2.7688 3.2962 3.2962 5.5318 5.5318 8.7142 8.7142 10.3035 10.3035 13.7786 13.7786 18.7721 18.7721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373 0.1702 ( 1742 PWs) bands (ev): -15.3873 -15.3873 -4.9998 -4.9998 -4.9513 -4.9513 -2.9043 -2.9043 -2.8105 -2.8105 -2.7449 -2.7449 0.8758 0.8758 2.9222 2.9222 3.1273 3.1273 5.5865 5.5865 8.5199 8.5199 10.9068 10.9068 13.2612 13.2612 19.1832 19.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373 0.3301 ( 1750 PWs) bands (ev): -15.3872 -15.3872 -4.9986 -4.9986 -4.9232 -4.9232 -2.8821 -2.8821 -2.7870 -2.7870 -2.7255 -2.7255 1.0404 1.0404 2.5980 2.5980 3.2009 3.2009 5.3664 5.3664 8.8560 8.8560 10.9336 10.9336 13.0616 13.0616 17.9234 17.9234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373 0.4900 ( 1754 PWs) bands (ev): -15.3879 -15.3879 -4.9948 -4.9948 -4.8858 -4.8858 -2.8480 -2.8480 -2.7861 -2.7861 -2.6606 -2.6606 1.3129 1.3129 2.3811 2.3811 3.1022 3.1022 4.9419 4.9419 9.4443 9.4443 10.7797 10.7797 12.7060 12.7060 18.1539 18.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373-0.6292 ( 1746 PWs) bands (ev): -15.3890 -15.3890 -4.9923 -4.9923 -4.8588 -4.8588 -2.8443 -2.8443 -2.7569 -2.7569 -2.6195 -2.6195 1.5630 1.5630 2.3702 2.3702 2.8843 2.8843 4.5760 4.5760 9.7007 9.7007 11.1232 11.1232 12.1592 12.1592 16.8055 16.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373-0.4693 ( 1741 PWs) bands (ev): -15.3898 -15.3898 -4.9922 -4.9922 -4.8577 -4.8577 -2.8602 -2.8602 -2.7168 -2.7168 -2.6427 -2.6427 1.7884 1.7884 2.0653 2.0653 2.9661 2.9661 4.5597 4.5597 9.7290 9.7290 10.8837 10.8837 12.4007 12.4007 16.2377 16.2377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373-0.3094 ( 1735 PWs) bands (ev): -15.3899 -15.3899 -4.9930 -4.9930 -4.8846 -4.8846 -2.8653 -2.8653 -2.7368 -2.7368 -2.6878 -2.6878 1.4168 1.4168 2.4986 2.4986 2.8415 2.8415 4.9315 4.9315 9.4865 9.4865 10.8183 10.8183 12.2514 12.2514 17.3579 17.3579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373-0.1495 ( 1741 PWs) bands (ev): -15.3893 -15.3893 -4.9955 -4.9955 -4.9239 -4.9239 -2.8776 -2.8776 -2.7884 -2.7884 -2.7205 -2.7205 1.0827 1.0827 2.6883 2.6883 3.0717 3.0717 5.3033 5.3033 9.2301 9.2301 10.1502 10.1502 13.1524 13.1524 19.1620 19.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819-0.0272 ( 1746 PWs) bands (ev): -15.3893 -15.3893 -5.0137 -5.0137 -4.9611 -4.9611 -2.9295 -2.9295 -2.8249 -2.8249 -2.7533 -2.7533 0.6485 0.6485 2.9464 2.9464 3.4130 3.4130 5.5411 5.5411 9.0664 9.0664 10.5833 10.5833 14.0561 14.0561 19.6421 19.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819 0.1326 ( 1742 PWs) bands (ev): -15.3906 -15.3906 -5.0064 -5.0064 -4.9498 -4.9498 -2.9020 -2.9020 -2.8242 -2.8242 -2.7396 -2.7396 0.7498 0.7498 3.0150 3.0150 3.1976 3.1976 5.3504 5.3504 9.0066 9.0066 10.9963 10.9963 13.5874 13.5874 18.5162 18.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819 0.2925 ( 1756 PWs) bands (ev): -15.3915 -15.3915 -4.9975 -4.9975 -4.9097 -4.9097 -2.8620 -2.8620 -2.7954 -2.7954 -2.6939 -2.6939 1.0601 1.0601 2.7192 2.7192 3.1100 3.1100 4.9350 4.9350 9.1408 9.1408 11.2564 11.2564 13.1599 13.1599 17.0860 17.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819 0.4524 ( 1751 PWs) bands (ev): -15.3914 -15.3914 -4.9917 -4.9917 -4.8643 -4.8643 -2.8264 -2.8264 -2.7872 -2.7872 -2.6160 -2.6160 1.5888 1.5888 2.3253 2.3253 2.9095 2.9095 4.5280 4.5280 9.6011 9.6011 11.0528 11.0528 12.5010 12.5010 17.3357 17.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819-0.6668 ( 1740 PWs) bands (ev): -15.3903 -15.3903 -4.9895 -4.9895 -4.8432 -4.8432 -2.8169 -2.8169 -2.7785 -2.7785 -2.5795 -2.5795 2.0972 2.0972 2.2590 2.2590 2.4033 2.4033 4.4093 4.4093 10.0143 10.0143 11.1578 11.1578 11.6026 11.6026 17.9972 17.9972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819-0.5069 ( 1746 PWs) bands (ev): -15.3890 -15.3890 -4.9923 -4.9923 -4.8588 -4.8588 -2.8443 -2.8443 -2.7569 -2.7569 -2.6195 -2.6195 1.5630 1.5630 2.3702 2.3702 2.8843 2.8843 4.5760 4.5760 9.7007 9.7007 11.1232 11.1232 12.1592 12.1592 16.8055 16.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819-0.3470 ( 1742 PWs) bands (ev): -15.3881 -15.3881 -4.9985 -4.9985 -4.9019 -4.9019 -2.8706 -2.8706 -2.7741 -2.7741 -2.6926 -2.6926 1.0440 1.0440 2.7692 2.7692 3.0529 3.0529 5.0314 5.0314 9.1640 9.1640 11.4662 11.4662 12.6730 12.6730 16.5874 16.5874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819-0.1871 ( 1751 PWs) bands (ev): -15.3882 -15.3882 -5.0074 -5.0074 -4.9443 -4.9443 -2.9051 -2.9051 -2.8153 -2.8153 -2.7349 -2.7349 0.7431 0.7431 2.9697 2.9697 3.2292 3.2292 5.4397 5.4397 8.9976 8.9976 10.9971 10.9971 13.4968 13.4968 17.8279 17.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265-0.0648 ( 1743 PWs) bands (ev): -15.4056 -15.4056 -5.0185 -5.0185 -4.9656 -4.9656 -2.9146 -2.9146 -2.8377 -2.8377 -2.7653 -2.7653 0.5209 0.5209 3.1482 3.1482 3.3681 3.3681 4.8238 4.8238 9.8777 9.8777 11.9528 11.9528 14.6123 14.6123 17.9361 17.9361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265 0.0951 ( 1736 PWs) bands (ev): -15.4090 -15.4090 -5.0103 -5.0103 -4.9487 -4.9487 -2.8782 -2.8782 -2.8352 -2.8352 -2.7436 -2.7436 0.6615 0.6615 3.0996 3.0996 3.1436 3.1436 4.6823 4.6823 10.1626 10.1626 11.8470 11.8470 14.2469 14.2469 17.5533 17.5533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265 0.2549 ( 1750 PWs) bands (ev): -15.4063 -15.4063 -5.0007 -5.0007 -4.9114 -4.9114 -2.8469 -2.8469 -2.8131 -2.8131 -2.6845 -2.6845 0.9913 0.9913 2.6748 2.6748 3.1262 3.1262 4.5455 4.5455 9.8700 9.8700 12.1194 12.1194 13.6374 13.6374 16.1798 16.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265 0.4148 ( 1745 PWs) bands (ev): -15.3990 -15.3990 -4.9942 -4.9942 -4.8752 -4.8752 -2.8300 -2.8300 -2.7933 -2.7933 -2.6253 -2.6253 1.4020 1.4020 2.3829 2.3829 3.0433 3.0433 4.3851 4.3851 9.6139 9.6139 11.8972 11.8972 12.7827 12.7827 16.4455 16.4455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265-0.7044 ( 1751 PWs) bands (ev): -15.3914 -15.3914 -4.9917 -4.9917 -4.8643 -4.8643 -2.8264 -2.8264 -2.7872 -2.7872 -2.6160 -2.6160 1.5888 1.5888 2.3253 2.3253 2.9095 2.9095 4.5280 4.5280 9.6011 9.6011 11.0528 11.0528 12.5010 12.5010 17.3357 17.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265-0.5445 ( 1754 PWs) bands (ev): -15.3879 -15.3879 -4.9948 -4.9948 -4.8858 -4.8858 -2.8480 -2.8480 -2.7861 -2.7861 -2.6606 -2.6606 1.3129 1.3129 2.3811 2.3811 3.1022 3.1022 4.9419 4.9419 9.4443 9.4443 10.7797 10.7797 12.7060 12.7060 18.1539 18.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265-0.3846 ( 1750 PWs) bands (ev): -15.3906 -15.3906 -5.0031 -5.0031 -4.9261 -4.9261 -2.8802 -2.8802 -2.8060 -2.8060 -2.7167 -2.7167 0.8786 0.8786 2.7215 2.7215 3.2320 3.2320 5.2357 5.2357 9.1475 9.1475 11.6313 11.6313 13.0105 13.0105 17.3513 17.3513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265-0.2247 ( 1750 PWs) bands (ev): -15.3979 -15.3979 -5.0137 -5.0137 -4.9585 -4.9585 -2.9116 -2.9116 -2.8310 -2.8310 -2.7515 -2.7515 0.5939 0.5939 3.1303 3.1303 3.2310 3.2310 5.1189 5.1189 9.3430 9.3430 12.2873 12.2873 13.7325 13.7325 17.1327 17.1327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566-0.1536 ( 1738 PWs) bands (ev): -15.3992 -15.3992 -5.0197 -5.0197 -4.9633 -4.9633 -2.9336 -2.9336 -2.8298 -2.8298 -2.7546 -2.7546 0.5483 0.5483 3.2746 3.2746 3.3546 3.3546 5.0958 5.0958 8.7231 8.7231 12.3849 12.3849 14.4600 14.4600 16.9212 16.9212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566 0.0063 ( 1750 PWs) bands (ev): -15.4053 -15.4053 -5.0125 -5.0125 -4.9466 -4.9466 -2.8949 -2.8949 -2.8252 -2.8252 -2.7409 -2.7409 0.6637 0.6637 3.1023 3.1023 3.2257 3.2257 4.8312 4.8312 9.4079 9.4079 12.2640 12.2640 14.0112 14.0112 17.3936 17.3936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566 0.1662 ( 1750 PWs) bands (ev): -15.4063 -15.4063 -5.0007 -5.0007 -4.9114 -4.9114 -2.8469 -2.8469 -2.8131 -2.8131 -2.6845 -2.6845 0.9913 0.9913 2.6748 2.6748 3.1262 3.1262 4.5455 4.5455 9.8700 9.8700 12.1194 12.1194 13.6374 13.6374 16.1798 16.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566 0.3261 ( 1764 PWs) bands (ev): -15.4017 -15.4017 -4.9933 -4.9933 -4.8765 -4.8765 -2.8344 -2.8344 -2.7810 -2.7810 -2.6213 -2.6213 1.3884 1.3884 2.4415 2.4415 3.0730 3.0730 4.0924 4.0924 9.7288 9.7288 12.2631 12.2631 13.6664 13.6664 14.9773 14.9773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566-0.7931 ( 1758 PWs) bands (ev): -15.3943 -15.3943 -4.9896 -4.9896 -4.8645 -4.8645 -2.8373 -2.8373 -2.7603 -2.7603 -2.6117 -2.6117 1.6456 1.6456 2.3407 2.3407 2.9941 2.9941 4.0503 4.0503 9.6372 9.6372 11.5672 11.5672 13.1264 13.1264 15.7006 15.7006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566-0.6332 ( 1750 PWs) bands (ev): -15.3883 -15.3883 -4.9906 -4.9906 -4.8841 -4.8841 -2.8518 -2.8518 -2.7611 -2.7611 -2.6656 -2.6656 1.5538 1.5538 2.2071 2.2071 3.0575 3.0575 4.7091 4.7091 9.6464 9.6464 10.5411 10.5411 12.9204 12.9204 16.8163 16.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566-0.4734 ( 1750 PWs) bands (ev): -15.3872 -15.3872 -4.9986 -4.9986 -4.9232 -4.9232 -2.8821 -2.8821 -2.7870 -2.7870 -2.7255 -2.7255 1.0404 1.0404 2.5980 2.5980 3.2009 3.2009 5.3664 5.3664 8.8560 8.8560 10.9336 10.9336 13.0616 13.0616 17.9234 17.9234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566-0.3135 ( 1746 PWs) bands (ev): -15.3918 -15.3918 -5.0120 -5.0120 -4.9557 -4.9557 -2.9234 -2.9234 -2.8207 -2.8207 -2.7465 -2.7465 0.6755 0.6755 3.0629 3.0629 3.3076 3.3076 5.4612 5.4612 8.4177 8.4177 11.8791 11.8791 13.6487 13.6487 17.8347 17.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012-0.1912 ( 1738 PWs) bands (ev): -15.4143 -15.4143 -5.0007 -5.0007 -4.9555 -4.9555 -2.8804 -2.8804 -2.8224 -2.8224 -2.7433 -2.7433 0.7555 0.7555 3.0965 3.0965 3.1557 3.1557 4.5227 4.5227 9.4191 9.4191 12.3217 12.3217 14.3745 14.3745 18.0145 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012-0.0313 ( 1745 PWs) bands (ev): -15.4213 -15.4213 -5.0080 -5.0080 -4.9406 -4.9406 -2.8740 -2.8740 -2.8226 -2.8226 -2.7301 -2.7301 0.7915 0.7915 2.8087 2.8087 3.2763 3.2763 4.4122 4.4122 9.9969 9.9969 12.7976 12.7976 13.9789 13.9789 18.1697 18.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012 0.1286 ( 1744 PWs) bands (ev): -15.4180 -15.4180 -5.0067 -5.0067 -4.9235 -4.9235 -2.8607 -2.8607 -2.8186 -2.8186 -2.7052 -2.7052 0.9110 0.9110 2.5801 2.5801 3.2380 3.2380 4.4977 4.4977 10.2483 10.2483 12.6648 12.6648 13.5908 13.5908 17.1585 17.1585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012 0.2885 ( 1750 PWs) bands (ev): -15.4063 -15.4063 -5.0007 -5.0007 -4.9114 -4.9114 -2.8469 -2.8469 -2.8131 -2.8131 -2.6845 -2.6845 0.9913 0.9913 2.6748 2.6748 3.1262 3.1262 4.5455 4.5455 9.8700 9.8700 12.1194 12.1194 13.6374 13.6374 16.1798 16.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012-0.8307 ( 1756 PWs) bands (ev): -15.3931 -15.3931 -4.9942 -4.9942 -4.9094 -4.9094 -2.8553 -2.8553 -2.7903 -2.7903 -2.6924 -2.6924 1.1169 1.1169 2.7297 2.7297 3.0011 3.0011 4.7552 4.7552 9.5508 9.5508 11.1909 11.1909 13.0600 13.0600 16.9701 16.9701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012-0.6708 ( 1748 PWs) bands (ev): -15.3861 -15.3861 -4.9900 -4.9900 -4.9193 -4.9193 -2.8672 -2.8672 -2.7717 -2.7717 -2.7284 -2.7284 1.2785 1.2785 2.5324 2.5324 2.9244 2.9244 5.2088 5.2088 9.3987 9.3987 10.5734 10.5734 12.4366 12.4366 18.2262 18.2262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012-0.5109 ( 1743 PWs) bands (ev): -15.3894 -15.3894 -4.9886 -4.9886 -4.9385 -4.9385 -2.8703 -2.8703 -2.7976 -2.7976 -2.7407 -2.7407 1.1825 1.1825 2.5510 2.5510 2.9797 2.9797 5.3840 5.3840 9.0878 9.0878 10.8299 10.8299 12.5178 12.5178 19.2683 19.2683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012-0.3511 ( 1739 PWs) bands (ev): -15.4011 -15.4011 -4.9905 -4.9905 -4.9564 -4.9564 -2.8756 -2.8756 -2.8204 -2.8204 -2.7426 -2.7426 0.9072 0.9072 2.8524 2.8524 3.1083 3.1083 5.0129 5.0129 9.0511 9.0511 11.5343 11.5343 13.4473 13.4473 19.2388 19.2388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542-0.2288 ( 1728 PWs) bands (ev): -15.4247 -15.4247 -4.9792 -4.9792 -4.9401 -4.9401 -2.8430 -2.8430 -2.8017 -2.8017 -2.6932 -2.6932 1.1765 1.1765 2.7623 2.7623 2.9625 2.9625 4.0001 4.0001 9.4412 9.4412 12.7365 12.7365 14.2732 14.2732 16.9399 16.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542-0.0689 ( 1731 PWs) bands (ev): -15.4294 -15.4294 -4.9948 -4.9948 -4.9380 -4.9380 -2.8423 -2.8423 -2.8305 -2.8305 -2.7026 -2.7026 1.0175 1.0175 2.6488 2.6488 3.1420 3.1420 4.1326 4.1326 9.9690 9.9690 12.9678 12.9678 13.9741 13.9741 18.1409 18.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542 0.0910 ( 1745 PWs) bands (ev): -15.4213 -15.4213 -5.0080 -5.0080 -4.9406 -4.9406 -2.8740 -2.8740 -2.8226 -2.8226 -2.7301 -2.7301 0.7915 0.7915 2.8087 2.8087 3.2763 3.2763 4.4122 4.4122 9.9969 9.9969 12.7976 12.7976 13.9789 13.9789 18.1697 18.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542 0.2509 ( 1750 PWs) bands (ev): -15.4053 -15.4053 -5.0125 -5.0125 -4.9466 -4.9466 -2.8949 -2.8949 -2.8252 -2.8252 -2.7409 -2.7409 0.6637 0.6637 3.1023 3.1023 3.2257 3.2257 4.8312 4.8312 9.4079 9.4079 12.2640 12.2640 14.0112 14.0112 17.3936 17.3936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542-0.8683 ( 1742 PWs) bands (ev): -15.3906 -15.3906 -5.0064 -5.0064 -4.9498 -4.9498 -2.9020 -2.9020 -2.8242 -2.8242 -2.7396 -2.7396 0.7498 0.7498 3.0150 3.0150 3.1976 3.1976 5.3504 5.3504 9.0066 9.0066 10.9963 10.9963 13.5874 13.5874 18.5162 18.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542-0.7084 ( 1739 PWs) bands (ev): -15.3860 -15.3860 -4.9920 -4.9920 -4.9486 -4.9486 -2.8877 -2.8877 -2.8066 -2.8066 -2.7448 -2.7448 1.0223 1.0223 2.7561 2.7561 3.0377 3.0377 5.5349 5.5349 9.1519 9.1519 10.1229 10.1229 13.0278 13.0278 19.8955 19.8955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542-0.5485 ( 1729 PWs) bands (ev): -15.3941 -15.3941 -4.9740 -4.9740 -4.9488 -4.9488 -2.8551 -2.8551 -2.8001 -2.8001 -2.7346 -2.7346 1.2948 1.2948 2.6018 2.6018 2.8444 2.8444 5.0892 5.0892 9.0731 9.0731 10.8129 10.8129 12.8361 12.8361 18.9718 18.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542-0.3886 ( 1734 PWs) bands (ev): -15.4102 -15.4102 -4.9678 -4.9678 -4.9467 -4.9467 -2.8424 -2.8424 -2.7925 -2.7925 -2.7099 -2.7099 1.3004 1.3004 2.7263 2.7263 2.8174 2.8174 4.3816 4.3816 9.0821 9.0821 12.0328 12.0328 13.3627 13.3627 17.7767 17.7767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096-0.2663 ( 1727 PWs) bands (ev): -15.4244 -15.4244 -4.9709 -4.9709 -4.9213 -4.9213 -2.8395 -2.8395 -2.7678 -2.7678 -2.6519 -2.6519 1.6014 1.6014 2.6192 2.6192 2.9016 2.9016 3.4877 3.4877 9.0669 9.0669 13.1777 13.1777 14.4702 14.4702 15.6874 15.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096-0.1064 ( 1728 PWs) bands (ev): -15.4247 -15.4247 -4.9792 -4.9792 -4.9401 -4.9401 -2.8430 -2.8430 -2.8017 -2.8017 -2.6932 -2.6932 1.1765 1.1765 2.7623 2.7623 2.9625 2.9625 4.0001 4.0001 9.4412 9.4412 12.7365 12.7365 14.2732 14.2732 16.9399 16.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096 0.0534 ( 1738 PWs) bands (ev): -15.4143 -15.4143 -5.0007 -5.0007 -4.9555 -4.9555 -2.8804 -2.8804 -2.8224 -2.8224 -2.7433 -2.7433 0.7555 0.7555 3.0965 3.0965 3.1557 3.1557 4.5227 4.5227 9.4191 9.4191 12.3217 12.3217 14.3745 14.3745 18.0145 18.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096 0.2133 ( 1738 PWs) bands (ev): -15.3992 -15.3992 -5.0197 -5.0197 -4.9633 -4.9633 -2.9336 -2.9336 -2.8298 -2.8298 -2.7546 -2.7546 0.5483 0.5483 3.2746 3.2746 3.3546 3.3546 5.0958 5.0958 8.7231 8.7231 12.3849 12.3849 14.4600 14.4600 16.9212 16.9212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096-0.9059 ( 1745 PWs) bands (ev): -15.3884 -15.3884 -5.0189 -5.0189 -4.9625 -4.9625 -2.9447 -2.9447 -2.8275 -2.8275 -2.7487 -2.7487 0.5970 0.5970 3.1212 3.1212 3.4177 3.4177 5.6606 5.6606 8.2491 8.2491 11.4427 11.4427 14.0752 14.0752 18.0445 18.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096-0.7460 ( 1740 PWs) bands (ev): -15.3882 -15.3882 -4.9987 -4.9987 -4.9516 -4.9516 -2.9071 -2.9071 -2.7987 -2.7987 -2.7496 -2.7496 0.8928 0.8928 2.7688 2.7688 3.2962 3.2962 5.5318 5.5318 8.7142 8.7142 10.3035 10.3035 13.7786 13.7786 18.7721 18.7721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096-0.5861 ( 1728 PWs) bands (ev): -15.3987 -15.3987 -4.9767 -4.9767 -4.9339 -4.9339 -2.8578 -2.8578 -2.7724 -2.7724 -2.7214 -2.7214 1.3858 1.3858 2.4182 2.4182 3.0622 3.0622 4.7273 4.7273 9.0609 9.0609 10.6423 10.6423 13.6885 13.6885 17.6345 17.6345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096-0.4262 ( 1727 PWs) bands (ev): -15.4136 -15.4136 -4.9692 -4.9692 -4.9186 -4.9186 -2.8395 -2.8395 -2.7618 -2.7618 -2.6651 -2.6651 1.7473 1.7473 2.4167 2.4167 2.8618 2.8618 3.8189 3.8189 8.9130 8.9130 12.2414 12.2414 13.8615 13.8615 16.5436 16.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8782-0.0033 ( 1727 PWs) bands (ev): -15.4136 -15.4136 -4.9692 -4.9692 -4.9186 -4.9186 -2.8395 -2.8395 -2.7618 -2.7618 -2.6651 -2.6651 1.7473 1.7473 2.4167 2.4167 2.8618 2.8618 3.8189 3.8189 8.9130 8.9130 12.2414 12.2414 13.8615 13.8615 16.5436 16.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8782 0.1566 ( 1734 PWs) bands (ev): -15.4102 -15.4102 -4.9678 -4.9678 -4.9467 -4.9467 -2.8424 -2.8424 -2.7925 -2.7925 -2.7099 -2.7099 1.3004 1.3004 2.7263 2.7263 2.8174 2.8174 4.3816 4.3816 9.0821 9.0821 12.0328 12.0328 13.3627 13.3627 17.7767 17.7767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8782 0.3165 ( 1739 PWs) bands (ev): -15.4011 -15.4011 -4.9905 -4.9905 -4.9564 -4.9564 -2.8756 -2.8756 -2.8204 -2.8204 -2.7426 -2.7426 0.9072 0.9072 2.8524 2.8524 3.1083 3.1083 5.0129 5.0129 9.0511 9.0511 11.5343 11.5343 13.4473 13.4473 19.2388 19.2388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8782 0.4764 ( 1746 PWs) bands (ev): -15.3918 -15.3918 -5.0120 -5.0120 -4.9557 -4.9557 -2.9234 -2.9234 -2.8207 -2.8207 -2.7465 -2.7465 0.6755 0.6755 3.0629 3.0629 3.3076 3.3076 5.4612 5.4612 8.4177 8.4177 11.8791 11.8791 13.6487 13.6487 17.8347 17.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8782-0.6428 ( 1745 PWs) bands (ev): -15.3877 -15.3877 -5.0137 -5.0137 -4.9480 -4.9480 -2.9251 -2.9251 -2.8177 -2.8177 -2.7353 -2.7353 0.6747 0.6747 3.1906 3.1906 3.2325 3.2325 5.6330 5.6330 8.0876 8.0876 11.9278 11.9278 13.4036 13.4036 17.5693 17.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8782-0.4829 ( 1739 PWs) bands (ev): -15.3913 -15.3913 -5.0011 -5.0011 -4.9299 -4.9299 -2.8906 -2.8906 -2.7942 -2.7942 -2.7262 -2.7262 0.9362 0.9362 2.8660 2.8660 3.1340 3.1340 5.3518 5.3518 8.5895 8.5895 11.0521 11.0521 13.2397 13.2397 18.6604 18.6604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8782-0.3231 ( 1737 PWs) bands (ev): -15.4004 -15.4004 -4.9849 -4.9849 -4.9114 -4.9114 -2.8410 -2.8410 -2.7964 -2.7964 -2.6842 -2.6842 1.4614 1.4614 2.5125 2.5125 2.7915 2.7915 4.7726 4.7726 9.0948 9.0948 11.0071 11.0071 12.9332 12.9332 18.6275 18.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8782-0.1632 ( 1720 PWs) bands (ev): -15.4096 -15.4096 -4.9742 -4.9742 -4.9053 -4.9053 -2.8277 -2.8277 -2.7808 -2.7808 -2.6497 -2.6497 2.0829 2.0829 2.2474 2.2474 2.5116 2.5116 4.1154 4.1154 8.9501 8.9501 12.0702 12.0702 12.9946 12.9946 17.3913 17.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228-0.0409 ( 1728 PWs) bands (ev): -15.3987 -15.3987 -4.9767 -4.9767 -4.9339 -4.9339 -2.8578 -2.8578 -2.7724 -2.7724 -2.7214 -2.7214 1.3858 1.3858 2.4182 2.4182 3.0622 3.0622 4.7273 4.7273 9.0609 9.0609 10.6423 10.6423 13.6885 13.6885 17.6345 17.6345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228 0.1190 ( 1729 PWs) bands (ev): -15.3941 -15.3941 -4.9740 -4.9740 -4.9488 -4.9488 -2.8551 -2.8551 -2.8001 -2.8001 -2.7346 -2.7346 1.2948 1.2948 2.6018 2.6018 2.8444 2.8444 5.0892 5.0892 9.0731 9.0731 10.8129 10.8129 12.8361 12.8361 18.9718 18.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228 0.2789 ( 1743 PWs) bands (ev): -15.3894 -15.3894 -4.9886 -4.9886 -4.9385 -4.9385 -2.8703 -2.8703 -2.7976 -2.7976 -2.7407 -2.7407 1.1825 1.1825 2.5510 2.5510 2.9797 2.9797 5.3840 5.3840 9.0878 9.0878 10.8299 10.8299 12.5178 12.5178 19.2683 19.2683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228 0.4388 ( 1750 PWs) bands (ev): -15.3872 -15.3872 -4.9986 -4.9986 -4.9232 -4.9232 -2.8821 -2.8821 -2.7870 -2.7870 -2.7255 -2.7255 1.0404 1.0404 2.5980 2.5980 3.2009 3.2009 5.3664 5.3664 8.8560 8.8560 10.9336 10.9336 13.0616 13.0616 17.9234 17.9234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228-0.6804 ( 1756 PWs) bands (ev): -15.3889 -15.3889 -5.0011 -5.0011 -4.9078 -4.9078 -2.8722 -2.8722 -2.7935 -2.7935 -2.6949 -2.6949 1.0044 1.0044 2.7429 2.7429 3.1672 3.1672 5.1890 5.1890 8.7082 8.7082 11.5554 11.5554 12.7944 12.7944 18.0148 18.0148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228-0.5205 ( 1748 PWs) bands (ev): -15.3935 -15.3935 -4.9990 -4.9990 -4.8956 -4.8956 -2.8722 -2.8722 -2.7638 -2.7638 -2.6928 -2.6928 1.1830 1.1830 2.5086 2.5086 3.1346 3.1346 5.0739 5.0739 8.9259 8.9259 11.4018 11.4018 12.6575 12.6575 17.4861 17.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228-0.3606 ( 1737 PWs) bands (ev): -15.3983 -15.3983 -4.9929 -4.9929 -4.8961 -4.8961 -2.8578 -2.8578 -2.7735 -2.7735 -2.6827 -2.6827 1.4487 1.4487 2.3273 2.3273 2.9314 2.9314 4.9690 4.9690 9.1434 9.1434 11.3184 11.3184 12.3091 12.3091 18.4916 18.4916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228-0.2007 ( 1737 PWs) bands (ev): -15.4004 -15.4004 -4.9849 -4.9849 -4.9114 -4.9114 -2.8410 -2.8410 -2.7964 -2.7964 -2.6842 -2.6842 1.4614 1.4614 2.5125 2.5125 2.7915 2.7915 4.7726 4.7726 9.0948 9.0948 11.0071 11.0071 12.9332 12.9332 18.6275 18.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674-0.0784 ( 1740 PWs) bands (ev): -15.3882 -15.3882 -4.9987 -4.9987 -4.9516 -4.9516 -2.9071 -2.9071 -2.7987 -2.7987 -2.7496 -2.7496 0.8928 0.8928 2.7688 2.7688 3.2962 3.2962 5.5318 5.5318 8.7142 8.7142 10.3035 10.3035 13.7786 13.7786 18.7721 18.7721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674 0.0814 ( 1739 PWs) bands (ev): -15.3860 -15.3860 -4.9920 -4.9920 -4.9486 -4.9486 -2.8877 -2.8877 -2.8066 -2.8066 -2.7448 -2.7448 1.0223 1.0223 2.7561 2.7561 3.0377 3.0377 5.5349 5.5349 9.1519 9.1519 10.1229 10.1229 13.0278 13.0278 19.8955 19.8955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674 0.2413 ( 1748 PWs) bands (ev): -15.3861 -15.3861 -4.9900 -4.9900 -4.9193 -4.9193 -2.8672 -2.8672 -2.7717 -2.7717 -2.7284 -2.7284 1.2785 1.2785 2.5324 2.5324 2.9244 2.9244 5.2088 5.2088 9.3987 9.3987 10.5734 10.5734 12.4366 12.4366 18.2262 18.2262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674 0.4012 ( 1750 PWs) bands (ev): -15.3883 -15.3883 -4.9906 -4.9906 -4.8841 -4.8841 -2.8518 -2.8518 -2.7611 -2.7611 -2.6656 -2.6656 1.5538 1.5538 2.2071 2.2071 3.0575 3.0575 4.7091 4.7091 9.6464 9.6464 10.5411 10.5411 12.9204 12.9204 16.8163 16.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674-0.7180 ( 1751 PWs) bands (ev): -15.3914 -15.3914 -4.9917 -4.9917 -4.8643 -4.8643 -2.8264 -2.8264 -2.7872 -2.7872 -2.6160 -2.6160 1.5888 1.5888 2.3253 2.3253 2.9095 2.9095 4.5280 4.5280 9.6011 9.6011 11.0528 11.0528 12.5010 12.5010 17.3357 17.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674-0.5581 ( 1747 PWs) bands (ev): -15.3936 -15.3936 -4.9948 -4.9948 -4.8689 -4.8689 -2.8459 -2.8459 -2.7724 -2.7724 -2.6340 -2.6340 1.5117 1.5117 2.2303 2.2303 3.0371 3.0371 4.7375 4.7375 9.4031 9.4031 11.2868 11.2868 12.3499 12.3499 17.7974 17.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674-0.3982 ( 1748 PWs) bands (ev): -15.3935 -15.3935 -4.9990 -4.9990 -4.8956 -4.8956 -2.8722 -2.8722 -2.7638 -2.7638 -2.6928 -2.6928 1.1830 1.1830 2.5086 2.5086 3.1346 3.1346 5.0739 5.0739 8.9259 8.9259 11.4018 11.4018 12.6575 12.6575 17.4861 17.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674-0.2383 ( 1739 PWs) bands (ev): -15.3913 -15.3913 -5.0011 -5.0011 -4.9299 -4.9299 -2.8906 -2.8906 -2.7942 -2.7942 -2.7262 -2.7262 0.9362 0.9362 2.8660 2.8660 3.1340 3.1340 5.3518 5.3518 8.5895 8.5895 11.0521 11.0521 13.2397 13.2397 18.6604 18.6604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120-0.1160 ( 1745 PWs) bands (ev): -15.3884 -15.3884 -5.0189 -5.0189 -4.9625 -4.9625 -2.9447 -2.9447 -2.8275 -2.8275 -2.7487 -2.7487 0.5970 0.5970 3.1212 3.1212 3.4177 3.4177 5.6606 5.6606 8.2491 8.2491 11.4427 11.4427 14.0752 14.0752 18.0445 18.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120 0.0439 ( 1742 PWs) bands (ev): -15.3906 -15.3906 -5.0064 -5.0064 -4.9498 -4.9498 -2.9020 -2.9020 -2.8242 -2.8242 -2.7396 -2.7396 0.7498 0.7498 3.0150 3.0150 3.1976 3.1976 5.3504 5.3504 9.0066 9.0066 10.9963 10.9963 13.5874 13.5874 18.5162 18.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120 0.2037 ( 1756 PWs) bands (ev): -15.3931 -15.3931 -4.9942 -4.9942 -4.9094 -4.9094 -2.8553 -2.8553 -2.7903 -2.7903 -2.6924 -2.6924 1.1169 1.1169 2.7297 2.7297 3.0011 3.0011 4.7552 4.7552 9.5508 9.5508 11.1909 11.1909 13.0600 13.0600 16.9701 16.9701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120 0.3636 ( 1758 PWs) bands (ev): -15.3943 -15.3943 -4.9896 -4.9896 -4.8645 -4.8645 -2.8373 -2.8373 -2.7603 -2.7603 -2.6117 -2.6117 1.6456 1.6456 2.3407 2.3407 2.9941 2.9941 4.0503 4.0503 9.6372 9.6372 11.5672 11.5672 13.1264 13.1264 15.7006 15.7006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120-0.7556 ( 1752 PWs) bands (ev): -15.3936 -15.3936 -4.9885 -4.9885 -4.8460 -4.8460 -2.8206 -2.8206 -2.7692 -2.7692 -2.5738 -2.5738 2.0242 2.0242 2.3021 2.3021 2.6034 2.6034 3.9879 3.9879 9.7368 9.7368 11.5808 11.5808 12.4814 12.4814 16.2117 16.2117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120-0.5957 ( 1751 PWs) bands (ev): -15.3914 -15.3914 -4.9917 -4.9917 -4.8643 -4.8643 -2.8264 -2.8264 -2.7872 -2.7872 -2.6160 -2.6160 1.5888 1.5888 2.3253 2.3253 2.9095 2.9095 4.5280 4.5280 9.6011 9.6011 11.0528 11.0528 12.5010 12.5010 17.3357 17.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120-0.4358 ( 1756 PWs) bands (ev): -15.3889 -15.3889 -5.0011 -5.0011 -4.9078 -4.9078 -2.8722 -2.8722 -2.7935 -2.7935 -2.6949 -2.6949 1.0044 1.0044 2.7429 2.7429 3.1672 3.1672 5.1890 5.1890 8.7082 8.7082 11.5554 11.5554 12.7944 12.7944 18.0149 18.0150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120-0.2759 ( 1745 PWs) bands (ev): -15.3877 -15.3877 -5.0137 -5.0137 -4.9480 -4.9480 -2.9251 -2.9251 -2.8177 -2.8177 -2.7353 -2.7353 0.6747 0.6747 3.1906 3.1906 3.2325 3.2325 5.6330 5.6330 8.0876 8.0876 11.9278 11.9278 13.4036 13.4036 17.5693 17.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3421 0.2048 ( 1744 PWs) bands (ev): -15.3875 -15.3875 -5.0242 -5.0242 -4.9638 -4.9638 -2.9598 -2.9598 -2.8296 -2.8296 -2.7447 -2.7447 0.5517 0.5517 3.2904 3.2904 3.4245 3.4245 5.8475 5.8475 7.6165 7.6165 12.0773 12.0773 14.1865 14.1865 16.9406 16.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3421 0.3647 ( 1746 PWs) bands (ev): -15.3887 -15.3887 -5.0136 -5.0136 -4.9500 -4.9500 -2.9249 -2.9249 -2.8200 -2.8200 -2.7377 -2.7377 0.6777 0.6777 3.1731 3.1731 3.2583 3.2583 5.5815 5.5815 8.1203 8.1203 11.8049 11.8049 13.6068 13.6068 17.6641 17.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3421 0.5246 ( 1756 PWs) bands (ev): -15.3915 -15.3915 -4.9975 -4.9975 -4.9097 -4.9097 -2.8620 -2.8620 -2.7954 -2.7954 -2.6939 -2.6939 1.0601 1.0601 2.7192 2.7192 3.1100 3.1100 4.9350 4.9350 9.1408 9.1408 11.2564 11.2564 13.1599 13.1599 17.0860 17.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3421 0.6844 ( 1758 PWs) bands (ev): -15.3943 -15.3943 -4.9896 -4.9896 -4.8645 -4.8645 -2.8373 -2.8373 -2.7603 -2.7603 -2.6117 -2.6117 1.6456 1.6456 2.3407 2.3407 2.9941 2.9941 4.0503 4.0503 9.6372 9.6372 11.5672 11.5672 13.1264 13.1264 15.7006 15.7006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3421-0.4347 ( 1760 PWs) bands (ev): -15.3954 -15.3954 -4.9878 -4.9878 -4.8454 -4.8454 -2.8325 -2.8325 -2.7446 -2.7446 -2.5699 -2.5699 1.9421 1.9421 2.3620 2.3620 3.0247 3.0247 3.3800 3.3800 9.6133 9.6133 12.0850 12.0850 13.4492 13.4492 14.7477 14.7477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4976 0.1672 ( 1737 PWs) bands (ev): -15.3920 -15.3920 -5.0109 -5.0109 -4.9581 -4.9581 -2.9281 -2.9281 -2.8176 -2.8176 -2.7466 -2.7466 0.6865 0.6865 3.1194 3.1194 3.3229 3.3229 5.4766 5.4766 8.1762 8.1762 11.5560 11.5560 13.9993 13.9993 18.1495 18.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4976 0.3271 ( 1750 PWs) bands (ev): -15.3974 -15.3974 -5.0108 -5.0108 -4.9401 -4.9401 -2.9064 -2.9064 -2.8089 -2.8089 -2.7348 -2.7348 0.7399 0.7399 3.0364 3.0364 3.2714 3.2714 5.2064 5.2064 8.5195 8.5195 12.1042 12.1042 13.4880 13.4880 17.9227 17.9227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4976 0.4870 ( 1747 PWs) bands (ev): -15.4003 -15.4003 -5.0024 -5.0024 -4.9064 -4.9064 -2.8641 -2.8641 -2.7991 -2.7991 -2.6882 -2.6882 1.0245 1.0245 2.6071 2.6071 3.2040 3.2040 4.8773 4.8773 9.2160 9.2160 11.9320 11.9320 12.9683 12.9683 17.8126 17.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4976 0.6469 ( 1745 PWs) bands (ev): -15.3990 -15.3990 -4.9942 -4.9942 -4.8752 -4.8752 -2.8300 -2.8300 -2.7933 -2.7933 -2.6253 -2.6253 1.4020 1.4020 2.3829 2.3829 3.0433 3.0433 4.3851 4.3851 9.6139 9.6139 11.8972 11.8972 12.7827 12.7827 16.4455 16.4455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4976-0.4723 ( 1758 PWs) bands (ev): -15.3943 -15.3943 -4.9896 -4.9896 -4.8645 -4.8645 -2.8373 -2.8373 -2.7603 -2.7603 -2.6117 -2.6117 1.6456 1.6456 2.3407 2.3407 2.9941 2.9941 4.0503 4.0503 9.6372 9.6372 11.5672 11.5672 13.1264 13.1264 15.7006 15.7006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4976-0.3124 ( 1752 PWs) bands (ev): -15.3890 -15.3890 -4.9876 -4.9876 -4.8821 -4.8821 -2.8527 -2.8527 -2.7417 -2.7417 -2.6673 -2.6673 1.7446 1.7446 2.1323 2.1323 2.9393 2.9393 4.5042 4.5042 9.6977 9.6977 11.0243 11.0243 12.4982 12.4982 16.7649 16.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4976-0.1526 ( 1748 PWs) bands (ev): -15.3861 -15.3861 -4.9900 -4.9900 -4.9193 -4.9193 -2.8672 -2.8672 -2.7717 -2.7717 -2.7284 -2.7284 1.2785 1.2785 2.5324 2.5324 2.9244 2.9244 5.2088 5.2088 9.3987 9.3987 10.5734 10.5734 12.4366 12.4366 18.2262 18.2262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4976 0.0073 ( 1742 PWs) bands (ev): -15.3873 -15.3873 -4.9998 -4.9998 -4.9513 -4.9513 -2.9043 -2.9043 -2.8105 -2.8105 -2.7449 -2.7449 0.8758 0.8758 2.9222 2.9222 3.1273 3.1273 5.5865 5.5865 8.5199 8.5199 10.9068 10.9068 13.2612 13.2612 19.1832 19.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6530 0.1296 ( 1733 PWs) bands (ev): -15.4029 -15.4029 -4.9835 -4.9835 -4.9428 -4.9428 -2.8641 -2.8641 -2.7961 -2.7961 -2.7246 -2.7246 1.0965 1.0965 2.7390 2.7390 3.0885 3.0885 4.7418 4.7418 8.9399 8.9399 11.2130 11.2130 13.8486 13.8486 17.8596 17.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6530 0.2895 ( 1744 PWs) bands (ev): -15.4084 -15.4084 -4.9960 -4.9960 -4.9264 -4.9264 -2.8623 -2.8623 -2.8071 -2.8071 -2.7072 -2.7072 1.0519 1.0519 2.6904 2.6904 3.1063 3.1063 4.7495 4.7495 9.1076 9.1076 11.8173 11.8173 13.3383 13.3383 19.0112 19.0112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6530 0.4494 ( 1740 PWs) bands (ev): -15.4073 -15.4073 -5.0026 -5.0026 -4.9118 -4.9118 -2.8703 -2.8703 -2.7943 -2.7943 -2.6998 -2.6998 1.0753 1.0753 2.4604 2.4604 3.2334 3.2334 4.8634 4.8634 9.3313 9.3313 11.9016 11.9016 13.0438 13.0438 18.4439 18.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6530 0.6093 ( 1747 PWs) bands (ev): -15.4003 -15.4003 -5.0024 -5.0024 -4.9064 -4.9064 -2.8641 -2.8641 -2.7991 -2.7991 -2.6882 -2.6882 1.0245 1.0245 2.6071 2.6071 3.2040 3.2040 4.8773 4.8773 9.2160 9.2160 11.9320 11.9320 12.9683 12.9683 17.8125 17.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6530-0.5099 ( 1756 PWs) bands (ev): -15.3915 -15.3915 -4.9975 -4.9975 -4.9097 -4.9097 -2.8620 -2.8620 -2.7954 -2.7954 -2.6939 -2.6939 1.0601 1.0601 2.7192 2.7192 3.1100 3.1100 4.9350 4.9350 9.1408 9.1408 11.2564 11.2564 13.1599 13.1599 17.0860 17.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6530-0.3500 ( 1748 PWs) bands (ev): -15.3861 -15.3861 -4.9900 -4.9900 -4.9193 -4.9193 -2.8672 -2.8672 -2.7717 -2.7717 -2.7284 -2.7284 1.2785 1.2785 2.5324 2.5324 2.9244 2.9244 5.2088 5.2088 9.3987 9.3987 10.5734 10.5734 12.4366 12.4366 18.2262 18.2262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6530-0.1901 ( 1738 PWs) bands (ev): -15.3872 -15.3872 -4.9805 -4.9805 -4.9347 -4.9347 -2.8507 -2.8507 -2.8002 -2.8002 -2.7339 -2.7339 1.4555 1.4555 2.4922 2.4922 2.6686 2.6686 5.3445 5.3445 9.4021 9.4021 10.6899 10.6899 11.8456 11.8456 20.1044 20.1044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6530-0.0302 ( 1729 PWs) bands (ev): -15.3941 -15.3941 -4.9740 -4.9740 -4.9488 -4.9488 -2.8551 -2.8551 -2.8001 -2.8001 -2.7346 -2.7346 1.2948 1.2948 2.6018 2.6018 2.8444 2.8444 5.0892 5.0892 9.0731 9.0731 10.8129 10.8129 12.8361 12.8361 18.9718 18.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8084 0.0921 ( 1727 PWs) bands (ev): -15.4136 -15.4136 -4.9692 -4.9692 -4.9186 -4.9186 -2.8395 -2.8395 -2.7618 -2.7618 -2.6651 -2.6651 1.7473 1.7473 2.4167 2.4167 2.8618 2.8618 3.8189 3.8189 8.9130 8.9130 12.2414 12.2414 13.8615 13.8615 16.5436 16.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8084 0.2519 ( 1733 PWs) bands (ev): -15.4150 -15.4150 -4.9798 -4.9798 -4.9174 -4.9174 -2.8305 -2.8305 -2.8004 -2.8004 -2.6675 -2.6675 1.4751 1.4751 2.5455 2.5455 2.8169 2.8169 4.2041 4.2041 9.0954 9.0954 12.3127 12.3127 13.2620 13.2620 17.5825 17.5825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8084 0.4118 ( 1744 PWs) bands (ev): -15.4084 -15.4084 -4.9960 -4.9960 -4.9264 -4.9264 -2.8623 -2.8623 -2.8071 -2.8071 -2.7072 -2.7072 1.0519 1.0519 2.6904 2.6904 3.1063 3.1063 4.7495 4.7495 9.1076 9.1076 11.8173 11.8173 13.3383 13.3383 19.0112 19.0112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8084 0.5717 ( 1750 PWs) bands (ev): -15.3974 -15.3974 -5.0108 -5.0108 -4.9401 -4.9401 -2.9064 -2.9064 -2.8089 -2.8089 -2.7348 -2.7348 0.7399 0.7399 3.0364 3.0364 3.2714 3.2714 5.2064 5.2064 8.5195 8.5195 12.1042 12.1042 13.4880 13.4880 17.9227 17.9227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8084-0.5475 ( 1746 PWs) bands (ev): -15.3887 -15.3887 -5.0136 -5.0136 -4.9500 -4.9500 -2.9249 -2.9249 -2.8200 -2.8200 -2.7377 -2.7377 0.6777 0.6777 3.1731 3.1731 3.2583 3.2583 5.5815 5.5815 8.1203 8.1203 11.8049 11.8049 13.6068 13.6068 17.6641 17.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8084-0.3876 ( 1742 PWs) bands (ev): -15.3873 -15.3873 -4.9998 -4.9998 -4.9513 -4.9513 -2.9043 -2.9043 -2.8105 -2.8105 -2.7449 -2.7449 0.8758 0.8758 2.9222 2.9222 3.1273 3.1273 5.5865 5.5865 8.5199 8.5199 10.9068 10.9068 13.2612 13.2612 19.1832 19.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8084-0.2277 ( 1729 PWs) bands (ev): -15.3941 -15.3941 -4.9740 -4.9740 -4.9488 -4.9488 -2.8551 -2.8551 -2.8001 -2.8001 -2.7346 -2.7346 1.2948 1.2948 2.6018 2.6018 2.8444 2.8444 5.0892 5.0892 9.0731 9.0731 10.8129 10.8129 12.8361 12.8361 18.9718 18.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8084-0.0678 ( 1744 PWs) bands (ev): -15.4050 -15.4050 -4.9631 -4.9631 -4.9345 -4.9345 -2.8424 -2.8424 -2.7620 -2.7620 -2.7030 -2.7030 1.7586 1.7586 2.2920 2.2920 2.7722 2.7722 4.3261 4.3261 8.9447 8.9447 11.8237 11.8237 13.0217 13.0217 17.5978 17.5978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2795 0.3551 ( 1720 PWs) bands (ev): -15.4180 -15.4180 -4.9671 -4.9671 -4.9059 -4.9059 -2.8373 -2.8373 -2.7442 -2.7442 -2.6319 -2.6319 2.1061 2.1061 2.5833 2.5833 2.8701 2.8701 2.9569 2.9569 8.8039 8.8039 12.9880 12.9880 14.2620 14.2620 15.5070 15.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2795 0.5150 ( 1727 PWs) bands (ev): -15.4136 -15.4136 -4.9692 -4.9692 -4.9186 -4.9186 -2.8395 -2.8395 -2.7618 -2.7618 -2.6651 -2.6651 1.7473 1.7473 2.4167 2.4167 2.8618 2.8618 3.8189 3.8189 8.9130 8.9130 12.2414 12.2414 13.8615 13.8615 16.5436 16.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2795 0.6749 ( 1733 PWs) bands (ev): -15.4029 -15.4029 -4.9835 -4.9835 -4.9428 -4.9428 -2.8641 -2.8641 -2.7961 -2.7961 -2.7246 -2.7246 1.0965 1.0965 2.7390 2.7390 3.0885 3.0885 4.7418 4.7418 8.9399 8.9399 11.2130 11.2130 13.8486 13.8486 17.8596 17.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2795 0.8348 ( 1737 PWs) bands (ev): -15.3920 -15.3920 -5.0109 -5.0109 -4.9581 -4.9581 -2.9281 -2.9281 -2.8176 -2.8176 -2.7466 -2.7466 0.6865 0.6865 3.1194 3.1194 3.3229 3.3229 5.4766 5.4766 8.1762 8.1762 11.5560 11.5560 13.9993 13.9993 18.1495 18.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2795-0.2844 ( 1744 PWs) bands (ev): -15.3875 -15.3875 -5.0242 -5.0242 -4.9638 -4.9638 -2.9598 -2.9598 -2.8296 -2.8296 -2.7447 -2.7447 0.5517 0.5517 3.2904 3.2904 3.4245 3.4245 5.8475 5.8475 7.6165 7.6165 12.0773 12.0773 14.1865 14.1865 16.9406 16.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7719 ev ! total energy = -165.25762854 Ry Harris-Foulkes estimate = -165.25762854 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -50.28478227 Ry hartree contribution = 39.87013918 Ry xc contribution = -41.76669228 Ry ewald contribution = -113.07629317 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file TlF.save init_run : 2.02s CPU 2.23s WALL ( 1 calls) electrons : 63.07s CPU 65.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.80s CPU 1.94s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 53.40s CPU 55.45s WALL ( 9 calls) sum_band : 9.40s CPU 9.55s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.03s WALL ( 10 calls) newd : 0.20s CPU 0.22s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.13s WALL ( 4940 calls) cegterg : 51.81s CPU 53.29s WALL ( 2340 calls) Called by sum_band: sum_band:bec : 3.19s CPU 2.54s WALL ( 2340 calls) addusdens : 0.12s CPU 0.13s WALL ( 9 calls) Called by *egterg: h_psi : 31.10s CPU 32.07s WALL ( 8394 calls) s_psi : 0.88s CPU 0.94s WALL ( 8394 calls) g_psi : 0.06s CPU 0.06s WALL ( 5794 calls) cdiaghg : 17.82s CPU 18.05s WALL ( 8134 calls) cegterg:over : 1.14s CPU 1.24s WALL ( 5794 calls) cegterg:upda : 0.92s CPU 0.98s WALL ( 5794 calls) cegterg:last : 0.40s CPU 0.49s WALL ( 2340 calls) cdiaghg:chol : 0.91s CPU 0.97s WALL ( 8134 calls) cdiaghg:inve : 0.22s CPU 0.20s WALL ( 8134 calls) cdiaghg:para : 1.33s CPU 1.30s WALL ( 16268 calls) Called by h_psi: h_psi:vloc : 28.90s CPU 29.76s WALL ( 8394 calls) h_psi:vnl : 2.19s CPU 2.27s WALL ( 8394 calls) add_vuspsi : 1.22s CPU 1.21s WALL ( 8394 calls) General routines calbec : 1.29s CPU 1.39s WALL ( 10734 calls) fft : 0.07s CPU 0.06s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 31.64s CPU 33.07s WALL ( 788036 calls) interpolate : 0.03s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 15.64s CPU 16.41s WALL ( 788406 calls) PWSCF : 1m10.64s CPU 1m18.71s WALL This run was terminated on: 18:27:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=