Program PWSCF v.5.1.1 starts on 21Jul2015 at 3:55:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 19 6 1574 331 63 Max 54 20 7 1577 350 66 Sum 2569 931 307 75613 16377 3087 bravais-lattice index = 14 lattice parameter (alat) = 9.6934 a.u. unit-cell volume = 324.0943 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.693434 celldm(2)= 0.984528 celldm(3)= 0.635053 celldm(4)= 0.297961 celldm(5)= 0.341701 celldm(6)= 0.795307 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.783002 0.596828 0.000000 ) a(3) = ( 0.216998 0.027451 0.596196 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.311939 -0.303565 ) b(2) = ( 0.000000 1.675525 -0.077146 ) b(3) = ( 0.000000 0.000000 1.677300 ) PseudoPot. # 1 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ti 12.00 47.86700 Ti( 1.00) Si 4.00 28.08550 Si( 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: E 1 i 2 -E -1 -i -2 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 0.2096625), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.4193250), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.6289875), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.8386500), wk = 0.0019531 k( 6) = ( 0.0000000 0.2094406 -0.0096433), wk = 0.0039062 k( 7) = ( 0.0000000 0.2094406 0.2000192), wk = 0.0039062 k( 8) = ( 0.0000000 0.2094406 0.4096817), wk = 0.0039062 k( 9) = ( 0.0000000 0.2094406 0.6193442), wk = 0.0039062 k( 10) = ( 0.0000000 0.2094406 -0.8482934), wk = 0.0039062 k( 11) = ( 0.0000000 0.2094406 -0.6386308), wk = 0.0039062 k( 12) = ( 0.0000000 0.2094406 -0.4289683), wk = 0.0039062 k( 13) = ( 0.0000000 0.2094406 -0.2193058), wk = 0.0039062 k( 14) = ( 0.0000000 0.4188813 -0.0192866), wk = 0.0039062 k( 15) = ( 0.0000000 0.4188813 0.1903759), wk = 0.0039062 k( 16) = ( 0.0000000 0.4188813 0.4000384), wk = 0.0039062 k( 17) = ( 0.0000000 0.4188813 0.6097009), wk = 0.0039062 k( 18) = ( 0.0000000 0.4188813 -0.8579367), wk = 0.0039062 k( 19) = ( 0.0000000 0.4188813 -0.6482742), wk = 0.0039062 k( 20) = ( 0.0000000 0.4188813 -0.4386116), wk = 0.0039062 k( 21) = ( 0.0000000 0.4188813 -0.2289491), wk = 0.0039062 k( 22) = ( 0.0000000 0.6283219 -0.0289299), wk = 0.0039062 k( 23) = ( 0.0000000 0.6283219 0.1807326), wk = 0.0039062 k( 24) = ( 0.0000000 0.6283219 0.3903951), wk = 0.0039062 k( 25) = ( 0.0000000 0.6283219 0.6000576), wk = 0.0039062 k( 26) = ( 0.0000000 0.6283219 -0.8675800), wk = 0.0039062 k( 27) = ( 0.0000000 0.6283219 -0.6579175), wk = 0.0039062 k( 28) = ( 0.0000000 0.6283219 -0.4482550), wk = 0.0039062 k( 29) = ( 0.0000000 0.6283219 -0.2385924), wk = 0.0039062 k( 30) = ( 0.0000000 -0.8377625 0.0385732), wk = 0.0019531 k( 31) = ( 0.0000000 -0.8377625 0.2482358), wk = 0.0039062 k( 32) = ( 0.0000000 -0.8377625 0.4578983), wk = 0.0039062 k( 33) = ( 0.0000000 -0.8377625 0.6675608), wk = 0.0039062 k( 34) = ( 0.0000000 -0.8377625 -0.8000768), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1639924 -0.0379457), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1639924 0.1717168), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1639924 0.3813793), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1639924 0.5910419), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1639924 -0.8765957), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1639924 -0.6669332), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1639924 -0.4572707), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1639924 -0.2476082), wk = 0.0039062 k( 43) = ( 0.1250000 0.0454483 -0.0475890), wk = 0.0039062 k( 44) = ( 0.1250000 0.0454483 0.1620735), wk = 0.0039062 k( 45) = ( 0.1250000 0.0454483 0.3717360), wk = 0.0039062 k( 46) = ( 0.1250000 0.0454483 0.5813985), wk = 0.0039062 k( 47) = ( 0.1250000 0.0454483 -0.8862390), wk = 0.0039062 k( 48) = ( 0.1250000 0.0454483 -0.6765765), wk = 0.0039062 k( 49) = ( 0.1250000 0.0454483 -0.4669140), wk = 0.0039062 k( 50) = ( 0.1250000 0.0454483 -0.2572515), wk = 0.0039062 k( 51) = ( 0.1250000 0.2548889 -0.0572323), wk = 0.0039062 k( 52) = ( 0.1250000 0.2548889 0.1524302), wk = 0.0039062 k( 53) = ( 0.1250000 0.2548889 0.3620927), wk = 0.0039062 k( 54) = ( 0.1250000 0.2548889 0.5717552), wk = 0.0039062 k( 55) = ( 0.1250000 0.2548889 -0.8958824), wk = 0.0039062 k( 56) = ( 0.1250000 0.2548889 -0.6862198), wk = 0.0039062 k( 57) = ( 0.1250000 0.2548889 -0.4765573), wk = 0.0039062 k( 58) = ( 0.1250000 0.2548889 -0.2668948), wk = 0.0039062 k( 59) = ( 0.1250000 0.4643295 -0.0668756), wk = 0.0039062 k( 60) = ( 0.1250000 0.4643295 0.1427869), wk = 0.0039062 k( 61) = ( 0.1250000 0.4643295 0.3524494), wk = 0.0039062 k( 62) = ( 0.1250000 0.4643295 0.5621119), wk = 0.0039062 k( 63) = ( 0.1250000 0.4643295 -0.9055257), wk = 0.0039062 k( 64) = ( 0.1250000 0.4643295 -0.6958632), wk = 0.0039062 k( 65) = ( 0.1250000 0.4643295 -0.4862006), wk = 0.0039062 k( 66) = ( 0.1250000 0.4643295 -0.2765381), wk = 0.0039062 k( 67) = ( 0.1250000 -1.0017549 0.0006276), wk = 0.0039062 k( 68) = ( 0.1250000 -1.0017549 0.2102901), wk = 0.0039062 k( 69) = ( 0.1250000 -1.0017549 0.4199526), wk = 0.0039062 k( 70) = ( 0.1250000 -1.0017549 0.6296151), wk = 0.0039062 k( 71) = ( 0.1250000 -1.0017549 -0.8380225), wk = 0.0039062 k( 72) = ( 0.1250000 -1.0017549 -0.6283600), wk = 0.0039062 k( 73) = ( 0.1250000 -1.0017549 -0.4186975), wk = 0.0039062 k( 74) = ( 0.1250000 -1.0017549 -0.2090350), wk = 0.0039062 k( 75) = ( 0.1250000 -0.7923142 -0.0090158), wk = 0.0039062 k( 76) = ( 0.1250000 -0.7923142 0.2006468), wk = 0.0039062 k( 77) = ( 0.1250000 -0.7923142 0.4103093), wk = 0.0039062 k( 78) = ( 0.1250000 -0.7923142 0.6199718), wk = 0.0039062 k( 79) = ( 0.1250000 -0.7923142 -0.8476658), wk = 0.0039062 k( 80) = ( 0.1250000 -0.7923142 -0.6380033), wk = 0.0039062 k( 81) = ( 0.1250000 -0.7923142 -0.4283408), wk = 0.0039062 k( 82) = ( 0.1250000 -0.7923142 -0.2186783), wk = 0.0039062 k( 83) = ( 0.1250000 -0.5828736 -0.0186591), wk = 0.0039062 k( 84) = ( 0.1250000 -0.5828736 0.1910034), wk = 0.0039062 k( 85) = ( 0.1250000 -0.5828736 0.4006660), wk = 0.0039062 k( 86) = ( 0.1250000 -0.5828736 0.6103285), wk = 0.0039062 k( 87) = ( 0.1250000 -0.5828736 -0.8573091), wk = 0.0039062 k( 88) = ( 0.1250000 -0.5828736 -0.6476466), wk = 0.0039062 k( 89) = ( 0.1250000 -0.5828736 -0.4379841), wk = 0.0039062 k( 90) = ( 0.1250000 -0.5828736 -0.2283216), wk = 0.0039062 k( 91) = ( 0.1250000 -0.3734330 -0.0283024), wk = 0.0039062 k( 92) = ( 0.1250000 -0.3734330 0.1813601), wk = 0.0039062 k( 93) = ( 0.1250000 -0.3734330 0.3910226), wk = 0.0039062 k( 94) = ( 0.1250000 -0.3734330 0.6006852), wk = 0.0039062 k( 95) = ( 0.1250000 -0.3734330 -0.8669524), wk = 0.0039062 k( 96) = ( 0.1250000 -0.3734330 -0.6572899), wk = 0.0039062 k( 97) = ( 0.1250000 -0.3734330 -0.4476274), wk = 0.0039062 k( 98) = ( 0.1250000 -0.3734330 -0.2379649), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3279847 -0.0758914), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3279847 0.1337711), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3279847 0.3434337), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3279847 0.5530962), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3279847 -0.9145414), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3279847 -0.7048789), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3279847 -0.4952164), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3279847 -0.2855539), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1185441 -0.0855347), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1185441 0.1241278), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1185441 0.3337903), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1185441 0.5434529), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1185441 -0.9241847), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1185441 -0.7145222), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1185441 -0.5048597), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1185441 -0.2951972), wk = 0.0039062 k( 115) = ( 0.2500000 0.0908965 -0.0951780), wk = 0.0039062 k( 116) = ( 0.2500000 0.0908965 0.1144845), wk = 0.0039062 k( 117) = ( 0.2500000 0.0908965 0.3241470), wk = 0.0039062 k( 118) = ( 0.2500000 0.0908965 0.5338095), wk = 0.0039062 k( 119) = ( 0.2500000 0.0908965 -0.9338280), wk = 0.0039062 k( 120) = ( 0.2500000 0.0908965 -0.7241655), wk = 0.0039062 k( 121) = ( 0.2500000 0.0908965 -0.5145030), wk = 0.0039062 k( 122) = ( 0.2500000 0.0908965 -0.3048405), wk = 0.0039062 k( 123) = ( 0.2500000 0.3003372 -0.1048213), wk = 0.0039062 k( 124) = ( 0.2500000 0.3003372 0.1048412), wk = 0.0039062 k( 125) = ( 0.2500000 0.3003372 0.3145037), wk = 0.0039062 k( 126) = ( 0.2500000 0.3003372 0.5241662), wk = 0.0039062 k( 127) = ( 0.2500000 0.3003372 -0.9434714), wk = 0.0039062 k( 128) = ( 0.2500000 0.3003372 -0.7338088), wk = 0.0039062 k( 129) = ( 0.2500000 0.3003372 -0.5241463), wk = 0.0039062 k( 130) = ( 0.2500000 0.3003372 -0.3144838), wk = 0.0039062 k( 131) = ( 0.2500000 -1.1657472 -0.0373181), wk = 0.0039062 k( 132) = ( 0.2500000 -1.1657472 0.1723444), wk = 0.0039062 k( 133) = ( 0.2500000 -1.1657472 0.3820069), wk = 0.0039062 k( 134) = ( 0.2500000 -1.1657472 0.5916694), wk = 0.0039062 k( 135) = ( 0.2500000 -1.1657472 -0.8759682), wk = 0.0039062 k( 136) = ( 0.2500000 -1.1657472 -0.6663057), wk = 0.0039062 k( 137) = ( 0.2500000 -1.1657472 -0.4566432), wk = 0.0039062 k( 138) = ( 0.2500000 -1.1657472 -0.2469806), wk = 0.0039062 k( 139) = ( 0.2500000 -0.9563066 -0.0469614), wk = 0.0039062 k( 140) = ( 0.2500000 -0.9563066 0.1627011), wk = 0.0039062 k( 141) = ( 0.2500000 -0.9563066 0.3723636), wk = 0.0039062 k( 142) = ( 0.2500000 -0.9563066 0.5820261), wk = 0.0039062 k( 143) = ( 0.2500000 -0.9563066 -0.8856115), wk = 0.0039062 k( 144) = ( 0.2500000 -0.9563066 -0.6759490), wk = 0.0039062 k( 145) = ( 0.2500000 -0.9563066 -0.4662865), wk = 0.0039062 k( 146) = ( 0.2500000 -0.9563066 -0.2566240), wk = 0.0039062 k( 147) = ( 0.2500000 -0.7468660 -0.0566048), wk = 0.0039062 k( 148) = ( 0.2500000 -0.7468660 0.1530578), wk = 0.0039062 k( 149) = ( 0.2500000 -0.7468660 0.3627203), wk = 0.0039062 k( 150) = ( 0.2500000 -0.7468660 0.5723828), wk = 0.0039062 k( 151) = ( 0.2500000 -0.7468660 -0.8952548), wk = 0.0039062 k( 152) = ( 0.2500000 -0.7468660 -0.6855923), wk = 0.0039062 k( 153) = ( 0.2500000 -0.7468660 -0.4759298), wk = 0.0039062 k( 154) = ( 0.2500000 -0.7468660 -0.2662673), wk = 0.0039062 k( 155) = ( 0.2500000 -0.5374253 -0.0662481), wk = 0.0039062 k( 156) = ( 0.2500000 -0.5374253 0.1434145), wk = 0.0039062 k( 157) = ( 0.2500000 -0.5374253 0.3530770), wk = 0.0039062 k( 158) = ( 0.2500000 -0.5374253 0.5627395), wk = 0.0039062 k( 159) = ( 0.2500000 -0.5374253 -0.9048981), wk = 0.0039062 k( 160) = ( 0.2500000 -0.5374253 -0.6952356), wk = 0.0039062 k( 161) = ( 0.2500000 -0.5374253 -0.4855731), wk = 0.0039062 k( 162) = ( 0.2500000 -0.5374253 -0.2759106), wk = 0.0039062 k( 163) = ( 0.3750000 -0.4919771 -0.1138371), wk = 0.0039062 k( 164) = ( 0.3750000 -0.4919771 0.0958255), wk = 0.0039062 k( 165) = ( 0.3750000 -0.4919771 0.3054880), wk = 0.0039062 k( 166) = ( 0.3750000 -0.4919771 0.5151505), wk = 0.0039062 k( 167) = ( 0.3750000 -0.4919771 -0.9524871), wk = 0.0039062 k( 168) = ( 0.3750000 -0.4919771 -0.7428246), wk = 0.0039062 k( 169) = ( 0.3750000 -0.4919771 -0.5331621), wk = 0.0039062 k( 170) = ( 0.3750000 -0.4919771 -0.3234996), wk = 0.0039062 k( 171) = ( 0.3750000 -0.2825365 -0.1234804), wk = 0.0039062 k( 172) = ( 0.3750000 -0.2825365 0.0861821), wk = 0.0039062 k( 173) = ( 0.3750000 -0.2825365 0.2958447), wk = 0.0039062 k( 174) = ( 0.3750000 -0.2825365 0.5055072), wk = 0.0039062 k( 175) = ( 0.3750000 -0.2825365 -0.9621304), wk = 0.0039062 k( 176) = ( 0.3750000 -0.2825365 -0.7524679), wk = 0.0039062 k( 177) = ( 0.3750000 -0.2825365 -0.5428054), wk = 0.0039062 k( 178) = ( 0.3750000 -0.2825365 -0.3331429), wk = 0.0039062 k( 179) = ( 0.3750000 -0.0730958 -0.1331237), wk = 0.0039062 k( 180) = ( 0.3750000 -0.0730958 0.0765388), wk = 0.0039062 k( 181) = ( 0.3750000 -0.0730958 0.2862013), wk = 0.0039062 k( 182) = ( 0.3750000 -0.0730958 0.4958639), wk = 0.0039062 k( 183) = ( 0.3750000 -0.0730958 -0.9717737), wk = 0.0039062 k( 184) = ( 0.3750000 -0.0730958 -0.7621112), wk = 0.0039062 k( 185) = ( 0.3750000 -0.0730958 -0.5524487), wk = 0.0039062 k( 186) = ( 0.3750000 -0.0730958 -0.3427862), wk = 0.0039062 k( 187) = ( 0.3750000 0.1363448 -0.1427670), wk = 0.0039062 k( 188) = ( 0.3750000 0.1363448 0.0668955), wk = 0.0039062 k( 189) = ( 0.3750000 0.1363448 0.2765580), wk = 0.0039062 k( 190) = ( 0.3750000 0.1363448 0.4862205), wk = 0.0039062 k( 191) = ( 0.3750000 0.1363448 -0.9814170), wk = 0.0039062 k( 192) = ( 0.3750000 0.1363448 -0.7717545), wk = 0.0039062 k( 193) = ( 0.3750000 0.1363448 -0.5620920), wk = 0.0039062 k( 194) = ( 0.3750000 0.1363448 -0.3524295), wk = 0.0039062 k( 195) = ( 0.3750000 -1.3297396 -0.0752638), wk = 0.0039062 k( 196) = ( 0.3750000 -1.3297396 0.1343987), wk = 0.0039062 k( 197) = ( 0.3750000 -1.3297396 0.3440612), wk = 0.0039062 k( 198) = ( 0.3750000 -1.3297396 0.5537237), wk = 0.0039062 k( 199) = ( 0.3750000 -1.3297396 -0.9139139), wk = 0.0039062 k( 200) = ( 0.3750000 -1.3297396 -0.7042514), wk = 0.0039062 k( 201) = ( 0.3750000 -1.3297396 -0.4945888), wk = 0.0039062 k( 202) = ( 0.3750000 -1.3297396 -0.2849263), wk = 0.0039062 k( 203) = ( 0.3750000 -1.1202990 -0.0849071), wk = 0.0039062 k( 204) = ( 0.3750000 -1.1202990 0.1247554), wk = 0.0039062 k( 205) = ( 0.3750000 -1.1202990 0.3344179), wk = 0.0039062 k( 206) = ( 0.3750000 -1.1202990 0.5440804), wk = 0.0039062 k( 207) = ( 0.3750000 -1.1202990 -0.9235572), wk = 0.0039062 k( 208) = ( 0.3750000 -1.1202990 -0.7138947), wk = 0.0039062 k( 209) = ( 0.3750000 -1.1202990 -0.5042322), wk = 0.0039062 k( 210) = ( 0.3750000 -1.1202990 -0.2945696), wk = 0.0039062 k( 211) = ( 0.3750000 -0.9108583 -0.0945504), wk = 0.0039062 k( 212) = ( 0.3750000 -0.9108583 0.1151121), wk = 0.0039062 k( 213) = ( 0.3750000 -0.9108583 0.3247746), wk = 0.0039062 k( 214) = ( 0.3750000 -0.9108583 0.5344371), wk = 0.0039062 k( 215) = ( 0.3750000 -0.9108583 -0.9332005), wk = 0.0039062 k( 216) = ( 0.3750000 -0.9108583 -0.7235380), wk = 0.0039062 k( 217) = ( 0.3750000 -0.9108583 -0.5138755), wk = 0.0039062 k( 218) = ( 0.3750000 -0.9108583 -0.3042129), wk = 0.0039062 k( 219) = ( 0.3750000 -0.7014177 -0.1041937), wk = 0.0039062 k( 220) = ( 0.3750000 -0.7014177 0.1054688), wk = 0.0039062 k( 221) = ( 0.3750000 -0.7014177 0.3151313), wk = 0.0039062 k( 222) = ( 0.3750000 -0.7014177 0.5247938), wk = 0.0039062 k( 223) = ( 0.3750000 -0.7014177 -0.9428438), wk = 0.0039062 k( 224) = ( 0.3750000 -0.7014177 -0.7331813), wk = 0.0039062 k( 225) = ( 0.3750000 -0.7014177 -0.5235188), wk = 0.0039062 k( 226) = ( 0.3750000 -0.7014177 -0.3138563), wk = 0.0039062 k( 227) = ( -0.5000000 0.6559694 0.1517827), wk = 0.0019531 k( 228) = ( -0.5000000 0.6559694 0.3614453), wk = 0.0039062 k( 229) = ( -0.5000000 0.6559694 0.5711078), wk = 0.0039062 k( 230) = ( -0.5000000 0.6559694 0.7807703), wk = 0.0039062 k( 231) = ( -0.5000000 0.6559694 -0.6868673), wk = 0.0019531 k( 232) = ( -0.5000000 0.8654101 0.1421394), wk = 0.0039062 k( 233) = ( -0.5000000 0.8654101 0.3518019), wk = 0.0039062 k( 234) = ( -0.5000000 0.8654101 0.5614645), wk = 0.0039062 k( 235) = ( -0.5000000 0.8654101 0.7711270), wk = 0.0039062 k( 236) = ( -0.5000000 0.8654101 -0.6965106), wk = 0.0039062 k( 237) = ( -0.5000000 0.8654101 -0.4868481), wk = 0.0039062 k( 238) = ( -0.5000000 0.8654101 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0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 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0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 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0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 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: 75613 G-vectors FFT dimensions: ( 75, 75, 48) Smooth grid: 16377 G-vectors FFT dimensions: ( 45, 45, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 98, 28) NL pseudopotentials 0.05 Mb ( 49, 62) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1576) G-vector shells 0.01 Mb ( 1472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 98, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 19.99742, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 60.1 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 4.1 total cpu time spent up to now is 108.7 secs total energy = -140.22980018 Ry Harris-Foulkes estimate = -140.24570277 Ry estimated scf accuracy < 0.04641248 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 2.4 total cpu time spent up to now is 127.5 secs total energy = -140.23147630 Ry Harris-Foulkes estimate = -140.23650628 Ry estimated scf accuracy < 0.01838204 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.19E-05, avg # of iterations = 1.7 total cpu time spent up to now is 144.4 secs total energy = -140.23242443 Ry Harris-Foulkes estimate = -140.23388728 Ry estimated scf accuracy < 0.00541444 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 1.7 total cpu time spent up to now is 164.3 secs total energy = -140.23253118 Ry Harris-Foulkes estimate = -140.23273940 Ry estimated scf accuracy < 0.00086383 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-06, avg # of iterations = 4.4 total cpu time spent up to now is 192.8 secs total energy = -140.23256422 Ry Harris-Foulkes estimate = -140.23271058 Ry estimated scf accuracy < 0.00028022 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 3.3 total cpu time spent up to now is 221.7 secs total energy = -140.23261624 Ry Harris-Foulkes estimate = -140.23271750 Ry estimated scf accuracy < 0.00034102 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 2.4 total cpu time spent up to now is 243.1 secs total energy = -140.23266374 Ry Harris-Foulkes estimate = -140.23266382 Ry estimated scf accuracy < 0.00000123 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 4.2 total cpu time spent up to now is 274.6 secs total energy = -140.23266504 Ry Harris-Foulkes estimate = -140.23266496 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 1.9 total cpu time spent up to now is 294.3 secs total energy = -140.23266504 Ry Harris-Foulkes estimate = -140.23266506 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 1.8 total cpu time spent up to now is 313.6 secs total energy = -140.23266505 Ry Harris-Foulkes estimate = -140.23266505 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 3.0 total cpu time spent up to now is 335.5 secs total energy = -140.23266507 Ry Harris-Foulkes estimate = -140.23266507 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.23E-11, avg # of iterations = 1.9 total cpu time spent up to now is 355.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2045 PWs) bands (ev): -46.0017 -46.0017 -22.6723 -22.6723 -22.0467 -22.0467 -21.9701 -21.9701 -1.2342 -1.2342 6.1740 6.1740 6.5797 6.5797 9.6502 9.6502 10.3149 10.3149 10.5794 10.5794 12.7189 12.7189 13.5697 13.5697 13.7661 13.7662 14.2943 14.2943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2097 ( 2038 PWs) bands (ev): -46.0002 -46.0002 -22.6763 -22.6763 -22.0497 -22.0497 -21.9779 -21.9779 -0.9953 -0.9953 5.7583 5.7583 7.2116 7.2116 8.9384 8.9384 10.2412 10.2412 10.4255 10.4255 12.3726 12.3726 13.0080 13.0080 13.5594 13.5594 14.2283 14.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4193 ( 2040 PWs) bands (ev): -45.9966 -45.9966 -22.6873 -22.6873 -22.0622 -22.0622 -21.9907 -21.9907 -0.2925 -0.2925 5.2630 5.2630 7.0887 7.0887 8.2452 8.2452 9.9543 9.9543 10.7758 10.7758 11.8102 11.8102 12.7644 12.7644 13.4195 13.4195 13.9284 13.9284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4207 0.4207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6290 ( 2046 PWs) bands (ev): -45.9929 -45.9929 -22.6998 -22.6998 -22.0804 -22.0804 -21.9959 -21.9959 0.8338 0.8338 3.9937 3.9937 6.6449 6.6449 8.0495 8.0495 9.9238 9.9238 11.0815 11.0815 11.7214 11.7214 13.0429 13.0429 13.6371 13.6371 13.8294 13.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8387 ( 2040 PWs) bands (ev): -45.9914 -45.9914 -22.7054 -22.7054 -22.0888 -22.0888 -21.9965 -21.9965 2.2770 2.2770 2.3517 2.3517 7.0887 7.0887 7.2865 7.2865 10.1047 10.1047 11.0465 11.0465 12.0235 12.0235 13.1621 13.1621 13.9206 13.9206 13.9232 13.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2094-0.0096 ( 2038 PWs) bands (ev): -46.0002 -46.0002 -22.6763 -22.6763 -22.0497 -22.0497 -21.9779 -21.9779 -0.9953 -0.9953 5.7583 5.7583 7.2116 7.2116 8.9384 8.9384 10.2412 10.2412 10.4255 10.4255 12.3726 12.3726 13.0080 13.0080 13.5594 13.5594 14.2283 14.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2094 0.2000 ( 2035 PWs) bands (ev): -45.9987 -45.9987 -22.6804 -22.6804 -22.0518 -22.0518 -21.9870 -21.9870 -0.7648 -0.7648 6.1561 6.1561 6.9844 6.9844 9.0090 9.0090 9.1765 9.1765 10.2048 10.2048 12.0476 12.0476 13.0545 13.0545 13.5018 13.5018 13.7510 13.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2094 0.4097 ( 2044 PWs) bands (ev): -45.9951 -45.9951 -22.6911 -22.6911 -22.0616 -22.0616 -22.0023 -22.0023 -0.0702 -0.0702 5.6290 5.6290 7.3468 7.3468 7.9326 7.9326 9.3784 9.3784 9.9139 9.9139 11.4475 11.4475 13.1346 13.1346 13.4561 13.4561 13.6121 13.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2094 0.6193 ( 2048 PWs) bands (ev): -45.9914 -45.9914 -22.7030 -22.7030 -22.0788 -22.0788 -22.0082 -22.0082 1.0538 1.0538 4.1547 4.1547 7.1537 7.1537 7.8557 7.8557 9.7187 9.7187 10.0163 10.0163 11.1949 11.1949 13.1976 13.1976 13.3349 13.3349 13.8528 13.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2094-0.8483 ( 2043 PWs) bands (ev): -45.9899 -45.9899 -22.7082 -22.7082 -22.0869 -22.0869 -22.0087 -22.0087 2.4543 2.4543 2.5708 2.5708 6.8189 6.8189 7.7789 7.7789 10.0568 10.0568 10.8417 10.8417 11.1868 11.1868 12.7713 12.7713 13.1484 13.1484 14.1495 14.1495 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2094-0.6386 ( 2051 PWs) bands (ev): -45.9915 -45.9915 -22.7027 -22.7027 -22.0782 -22.0782 -22.0082 -22.0082 1.0420 1.0420 4.1664 4.1664 6.3255 6.3255 8.4757 8.4757 10.2316 10.2316 10.6450 10.6450 11.3242 11.3242 12.6755 12.6755 12.9535 12.9535 14.2086 14.2086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2094-0.4290 ( 2053 PWs) bands (ev): -45.9951 -45.9951 -22.6907 -22.6907 -22.0608 -22.0608 -22.0023 -22.0023 -0.0603 -0.0603 5.0273 5.0273 7.1878 7.1878 8.7479 8.7479 9.9108 9.9108 10.2862 10.2862 11.3527 11.3527 12.8370 12.8370 13.0666 13.0666 13.9686 13.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2094-0.2193 ( 2039 PWs) bands (ev): -45.9987 -45.9987 -22.6802 -22.6802 -22.0512 -22.0512 -21.9870 -21.9870 -0.7541 -0.7541 5.2954 5.2954 7.9839 7.9839 8.7366 8.7366 9.8255 9.8255 10.3891 10.3891 11.8321 11.8321 12.9675 12.9675 13.3056 13.3056 13.7164 13.7164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4189-0.0193 ( 2040 PWs) bands (ev): -45.9966 -45.9966 -22.6873 -22.6873 -22.0622 -22.0622 -21.9907 -21.9907 -0.2925 -0.2925 5.2630 5.2630 7.0887 7.0887 8.2452 8.2452 9.9543 9.9543 10.7758 10.7758 11.8102 11.8102 12.7644 12.7644 13.4195 13.4195 13.9284 13.9284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4207 0.4207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4189 0.1904 ( 2044 PWs) bands (ev): -45.9951 -45.9951 -22.6911 -22.6911 -22.0616 -22.0616 -22.0023 -22.0023 -0.0702 -0.0702 5.6290 5.6290 7.3468 7.3468 7.9326 7.9326 9.3784 9.3784 9.9139 9.9139 11.4475 11.4475 13.1346 13.1346 13.4561 13.4561 13.6121 13.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4189 0.4000 ( 2056 PWs) bands (ev): -45.9915 -45.9915 -22.7006 -22.7006 -22.0632 -22.0632 -22.0254 -22.0254 0.6036 0.6036 5.8618 5.8618 7.2835 7.2835 7.5795 7.5795 8.4045 8.4045 10.0362 10.0362 10.8555 10.8555 13.3756 13.3756 13.4185 13.4185 13.4679 13.4679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4189 0.6097 ( 2058 PWs) bands (ev): -45.9879 -45.9879 -22.7113 -22.7113 -22.0755 -22.0755 -22.0356 -22.0356 1.6969 1.6969 4.6722 4.6722 7.1740 7.1740 7.6064 7.6064 8.6181 8.6181 9.8845 9.8845 10.7445 10.7445 13.1038 13.1038 13.3355 13.3355 13.8900 13.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8790 0.8790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4189-0.8579 ( 2062 PWs) bands (ev): -45.9864 -45.9864 -22.7159 -22.7159 -22.0832 -22.0832 -22.0364 -22.0364 2.9976 2.9976 3.1875 3.1875 6.6578 6.6578 8.3254 8.3254 9.1072 9.1072 10.0066 10.0066 10.3060 10.3060 12.1928 12.1928 13.1564 13.1564 13.4849 13.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4189-0.6483 ( 2050 PWs) bands (ev): -45.9879 -45.9879 -22.7107 -22.7107 -22.0741 -22.0741 -22.0360 -22.0360 1.6597 1.6597 4.5605 4.5605 6.4021 6.4021 8.6034 8.6034 9.4665 9.4665 9.9922 9.9922 10.6263 10.6263 11.6668 11.6668 12.7496 12.7496 13.4696 13.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4189-0.4386 ( 2060 PWs) bands (ev): -45.9916 -45.9916 -22.6999 -22.6999 -22.0615 -22.0615 -22.0260 -22.0260 0.6046 0.6046 4.9583 4.9583 7.3743 7.3743 8.2405 8.2405 9.4398 9.4398 10.4431 10.4431 10.6338 10.6338 12.4945 12.4945 12.5599 12.5599 13.9087 13.9087 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4189-0.2289 ( 2053 PWs) bands (ev): -45.9951 -45.9951 -22.6907 -22.6907 -22.0608 -22.0608 -22.0023 -22.0023 -0.0603 -0.0603 5.0273 5.0273 7.1878 7.1878 8.7479 8.7479 9.9108 9.9108 10.2862 10.2862 11.3527 11.3527 12.8370 12.8370 13.0666 13.0666 13.9686 13.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6283-0.0289 ( 2046 PWs) bands (ev): -45.9929 -45.9929 -22.6998 -22.6998 -22.0804 -22.0804 -21.9959 -21.9959 0.8338 0.8338 3.9937 3.9937 6.6449 6.6449 8.0495 8.0495 9.9238 9.9238 11.0815 11.0815 11.7214 11.7214 13.0429 13.0429 13.6371 13.6371 13.8294 13.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6283 0.1807 ( 2048 PWs) bands (ev): -45.9914 -45.9914 -22.7030 -22.7030 -22.0788 -22.0788 -22.0082 -22.0082 1.0538 1.0538 4.1547 4.1547 7.1537 7.1537 7.8557 7.8557 9.7187 9.7187 10.0163 10.0163 11.1949 11.1949 13.1976 13.1976 13.3349 13.3349 13.8528 13.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6283 0.3904 ( 2058 PWs) bands (ev): -45.9879 -45.9879 -22.7113 -22.7113 -22.0755 -22.0755 -22.0356 -22.0356 1.6969 1.6969 4.6722 4.6722 7.1740 7.1740 7.6064 7.6064 8.6181 8.6181 9.8845 9.8845 10.7445 10.7445 13.1038 13.1038 13.3355 13.3355 13.8901 13.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8790 0.8790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6283 0.6001 ( 2066 PWs) bands (ev): -45.9844 -45.9844 -22.7207 -22.7207 -22.0787 -22.0787 -22.0545 -22.0545 2.7227 2.7227 5.2627 5.2627 6.0477 6.0477 6.9959 6.9959 8.9015 8.9015 9.9566 9.9566 9.9842 9.9842 13.1328 13.1328 13.3107 13.3107 13.5406 13.5406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6283-0.8676 ( 2071 PWs) bands (ev): -45.9829 -45.9829 -22.7249 -22.7249 -22.0846 -22.0846 -22.0572 -22.0572 3.8845 3.8845 4.0907 4.0907 6.4909 6.4909 6.9719 6.9719 8.6747 8.6747 9.3832 9.3832 10.0474 10.0474 12.3207 12.3207 13.0927 13.0927 13.3958 13.3958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6283-0.6579 ( 2064 PWs) bands (ev): -45.9844 -45.9844 -22.7203 -22.7203 -22.0772 -22.0772 -22.0555 -22.0555 2.6524 2.6524 4.8099 4.8099 6.5183 6.5183 7.7439 7.7439 8.4350 8.4350 9.8729 9.8729 10.0956 10.0956 11.6495 11.6495 12.9134 12.9134 13.1567 13.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6283-0.4483 ( 2050 PWs) bands (ev): -45.9879 -45.9879 -22.7107 -22.7107 -22.0741 -22.0741 -22.0360 -22.0360 1.6597 1.6597 4.5605 4.5605 6.4021 6.4021 8.6034 8.6034 9.4665 9.4665 9.9922 9.9922 10.6263 10.6263 11.6668 11.6668 12.7496 12.7496 13.4696 13.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6283-0.2386 ( 2051 PWs) bands (ev): -45.9915 -45.9915 -22.7027 -22.7027 -22.0782 -22.0782 -22.0082 -22.0082 1.0420 1.0420 4.1664 4.1664 6.3255 6.3255 8.4757 8.4757 10.2316 10.2316 10.6450 10.6450 11.3242 11.3242 12.6755 12.6755 12.9535 12.9535 14.2086 14.2086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8378 0.0386 ( 2040 PWs) bands (ev): -45.9914 -45.9914 -22.7054 -22.7054 -22.0888 -22.0888 -21.9965 -21.9965 2.2770 2.2770 2.3517 2.3517 7.0887 7.0887 7.2865 7.2865 10.1047 10.1047 11.0465 11.0465 12.0235 12.0235 13.1621 13.1621 13.9206 13.9206 13.9232 13.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8378 0.2482 ( 2043 PWs) bands (ev): -45.9899 -45.9899 -22.7082 -22.7082 -22.0869 -22.0869 -22.0087 -22.0087 2.4543 2.4543 2.5708 2.5708 6.8189 6.8189 7.7789 7.7789 10.0568 10.0568 10.8417 10.8417 11.1868 11.1868 12.7713 12.7713 13.1484 13.1484 14.1495 14.1495 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8378 0.4579 ( 2062 PWs) bands (ev): -45.9864 -45.9864 -22.7159 -22.7159 -22.0832 -22.0832 -22.0364 -22.0364 2.9976 2.9976 3.1875 3.1875 6.6578 6.6578 8.3254 8.3254 9.1072 9.1072 10.0066 10.0066 10.3060 10.3060 12.1928 12.1928 13.1564 13.1564 13.4849 13.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8378 0.6676 ( 2071 PWs) bands (ev): -45.9829 -45.9829 -22.7249 -22.7249 -22.0846 -22.0846 -22.0572 -22.0572 3.8845 3.8845 4.0907 4.0907 6.4909 6.4909 6.9719 6.9719 8.6747 8.6747 9.3832 9.3832 10.0474 10.0474 12.3207 12.3207 13.0927 13.0927 13.3958 13.3958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8378-0.8001 ( 2074 PWs) bands (ev): -45.9814 -45.9814 -22.7290 -22.7290 -22.0893 -22.0893 -22.0612 -22.0612 4.5873 4.5873 4.9902 4.9902 5.6273 5.6273 6.2476 6.2476 8.2072 8.2072 9.5140 9.5140 9.9926 9.9926 12.8403 12.8403 12.9932 12.9932 13.0199 13.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1640-0.0379 ( 2038 PWs) bands (ev): -46.0002 -46.0002 -22.6763 -22.6763 -22.0497 -22.0497 -21.9779 -21.9779 -0.9953 -0.9953 5.7583 5.7583 7.2116 7.2116 8.9384 8.9384 10.2412 10.2412 10.4255 10.4255 12.3726 12.3726 13.0080 13.0080 13.5594 13.5594 14.2283 14.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1640 0.1717 ( 2031 PWs) bands (ev): -45.9987 -45.9987 -22.6799 -22.6799 -22.0508 -22.0508 -21.9869 -21.9869 -0.8366 -0.8366 6.2809 6.2809 6.9135 6.9135 8.7095 8.7095 9.9487 9.9487 10.3609 10.3609 11.7852 11.7852 13.0913 13.0913 13.5598 13.5598 13.7554 13.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1640 0.3814 ( 2047 PWs) bands (ev): -45.9951 -45.9951 -22.6904 -22.6904 -22.0603 -22.0603 -22.0023 -22.0023 -0.2107 -0.2107 5.8487 5.8487 7.3143 7.3143 7.9115 7.9115 9.9618 9.9618 10.1181 10.1181 11.2572 11.2572 13.0313 13.0313 13.5008 13.5008 13.6331 13.6331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1640 0.5910 ( 2053 PWs) bands (ev): -45.9915 -45.9915 -22.7025 -22.7025 -22.0779 -22.0779 -22.0081 -22.0081 0.8519 0.8519 4.4193 4.4193 7.0819 7.0819 7.9868 7.9868 9.7868 9.7868 10.6956 10.6956 11.0302 11.0302 12.9852 12.9852 13.2292 13.2292 13.8210 13.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1640-0.8766 ( 2053 PWs) bands (ev): -45.9900 -45.9900 -22.7082 -22.7082 -22.0868 -22.0868 -22.0088 -22.0088 2.2827 2.2827 2.7297 2.7297 6.9513 6.9513 7.7065 7.7065 9.9765 9.9765 10.7682 10.7682 11.5199 11.5199 12.5745 12.5745 13.1206 13.1206 14.0518 14.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5611 0.5611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1640-0.6669 ( 2054 PWs) bands (ev): -45.9914 -45.9914 -22.7032 -22.7032 -22.0790 -22.0790 -22.0083 -22.0083 1.2330 1.2330 3.9238 3.9238 6.4133 6.4133 8.3767 8.3767 9.6652 9.6652 10.5829 10.5829 11.2835 11.2835 12.9757 12.9757 13.0413 13.0413 14.0664 14.0664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1640-0.4573 ( 2040 PWs) bands (ev): -45.9950 -45.9950 -22.6913 -22.6913 -22.0620 -22.0620 -22.0023 -22.0023 0.0749 0.0749 4.9760 4.9760 7.0460 7.0460 8.6753 8.6753 9.2480 9.2480 10.2377 10.2377 11.5736 11.5736 12.9335 12.9335 13.1914 13.1914 13.9013 13.9013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1640-0.2476 ( 2042 PWs) bands (ev): -45.9987 -45.9987 -22.6807 -22.6807 -22.0521 -22.0521 -21.9871 -21.9871 -0.6837 -0.6837 5.2878 5.2878 7.9077 7.9077 8.9303 8.9303 9.1168 9.1168 10.3325 10.3325 12.0664 12.0664 12.9117 12.9117 13.4661 13.4661 13.5715 13.5715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0454-0.0476 ( 2039 PWs) bands (ev): -46.0017 -46.0017 -22.6724 -22.6724 -22.0470 -22.0470 -21.9701 -21.9701 -1.1486 -1.1486 5.0353 5.0353 7.8078 7.8078 9.7365 9.7365 10.2677 10.2677 10.6549 10.6549 12.7158 12.7158 12.9040 12.9040 13.6547 13.6547 13.9429 13.9429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0454 0.1621 ( 2038 PWs) bands (ev): -46.0002 -46.0002 -22.6763 -22.6763 -22.0497 -22.0497 -21.9779 -21.9779 -0.9953 -0.9953 5.7583 5.7583 7.2116 7.2116 8.9384 8.9384 10.2412 10.2412 10.4255 10.4255 12.3726 12.3726 13.0080 13.0080 13.5594 13.5594 14.2283 14.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0454 0.3717 ( 2033 PWs) bands (ev): -45.9966 -45.9966 -22.6871 -22.6871 -22.0619 -22.0619 -21.9906 -21.9906 -0.3705 -0.3705 5.7174 5.7174 7.2693 7.2693 7.7588 7.7588 9.7887 9.7887 10.7148 10.7148 11.7766 11.7766 12.9479 12.9479 13.4505 13.4505 13.6050 13.6050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9847 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0454 0.5814 ( 2034 PWs) bands (ev): -45.9929 -45.9929 -22.6996 -22.6996 -22.0801 -22.0801 -21.9957 -21.9957 0.7004 0.7004 4.1691 4.1691 7.3548 7.3548 7.7720 7.7720 9.3541 9.3541 11.1938 11.1938 11.4306 11.4306 13.1272 13.1272 13.2843 13.2843 13.6836 13.6836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0454-0.8862 ( 2043 PWs) bands (ev): -45.9914 -45.9914 -22.7054 -22.7054 -22.0888 -22.0888 -21.9965 -21.9965 2.1517 2.1517 2.5036 2.5036 6.5423 6.5423 7.9931 7.9931 9.9711 9.9711 11.0565 11.0565 11.9517 11.9517 13.0483 13.0483 13.7921 13.7921 14.0946 14.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0454-0.6766 ( 2044 PWs) bands (ev): -45.9929 -45.9929 -22.7000 -22.7000 -22.0807 -22.0807 -21.9960 -21.9960 1.0524 1.0524 3.7617 3.7617 5.8591 5.8591 8.6657 8.6657 10.2153 10.2153 11.0875 11.0875 11.9708 11.9708 12.8189 12.8189 13.7698 13.7698 14.1166 14.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0454-0.4669 ( 2050 PWs) bands (ev): -45.9966 -45.9966 -22.6877 -22.6877 -22.0628 -22.0628 -21.9909 -21.9909 -0.0819 -0.0819 4.4524 4.4524 6.8020 6.8020 9.0715 9.0715 10.2035 10.2035 10.9463 10.9463 11.8871 11.8871 12.5309 12.5309 13.5294 13.5294 13.6826 13.6826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0454-0.2573 ( 2044 PWs) bands (ev): -46.0002 -46.0002 -22.6768 -22.6768 -22.0504 -22.0504 -21.9780 -21.9780 -0.8337 -0.8337 4.5927 4.5927 8.4943 8.4943 8.8916 8.8916 10.2303 10.2303 10.6291 10.6291 12.3483 12.3483 12.6201 12.6201 13.2375 13.2375 13.6723 13.6723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2549-0.0572 ( 2044 PWs) bands (ev): -46.0002 -46.0002 -22.6768 -22.6768 -22.0504 -22.0504 -21.9780 -21.9780 -0.8337 -0.8337 4.5927 4.5927 8.4943 8.4943 8.8916 8.8916 10.2303 10.2303 10.6291 10.6291 12.3483 12.3483 12.6201 12.6201 13.2375 13.2375 13.6723 13.6723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2549 0.1524 ( 2042 PWs) bands (ev): -45.9987 -45.9987 -22.6807 -22.6807 -22.0521 -22.0521 -21.9871 -21.9871 -0.6837 -0.6837 5.2878 5.2878 7.9077 7.9077 8.9303 8.9303 9.1168 9.1168 10.3325 10.3325 12.0664 12.0664 12.9117 12.9117 13.4661 13.4661 13.5715 13.5715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2549 0.3621 ( 2044 PWs) bands (ev): -45.9951 -45.9951 -22.6911 -22.6911 -22.0616 -22.0616 -22.0023 -22.0023 -0.0702 -0.0702 5.6290 5.6290 7.3468 7.3468 7.9326 7.9326 9.3784 9.3784 9.9139 9.9139 11.4475 11.4475 13.1346 13.1346 13.4561 13.4561 13.6121 13.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2549 0.5718 ( 2044 PWs) bands (ev): -45.9914 -45.9914 -22.7029 -22.7029 -22.0787 -22.0787 -22.0081 -22.0081 0.9867 0.9867 4.2608 4.2608 7.3720 7.3720 7.8919 7.8919 9.4166 9.4166 9.9658 9.9658 11.1570 11.1570 13.2732 13.2732 13.3559 13.3559 13.7717 13.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2549-0.8959 ( 2052 PWs) bands (ev): -45.9899 -45.9899 -22.7083 -22.7083 -22.0870 -22.0870 -22.0088 -22.0088 2.4188 2.4188 2.6556 2.6556 6.3689 6.3689 8.4411 8.4411 9.9348 9.9348 10.7895 10.7895 10.9058 10.9058 13.0656 13.0656 13.2162 13.2162 14.1243 14.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2108 0.2108 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2549-0.6862 ( 2055 PWs) bands (ev): -45.9915 -45.9915 -22.7029 -22.7029 -22.0785 -22.0785 -22.0083 -22.0083 1.2704 1.2704 3.9078 3.9078 5.7354 5.7354 9.0805 9.0805 10.4082 10.4082 10.5429 10.5429 11.5449 11.5449 12.7011 12.7011 12.7178 12.7178 13.9451 13.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2549-0.4766 ( 2050 PWs) bands (ev): -45.9951 -45.9951 -22.6910 -22.6910 -22.0614 -22.0614 -22.0024 -22.0024 0.1900 0.1900 4.2050 4.2050 7.0048 7.0048 9.4343 9.4343 10.0695 10.0695 10.5900 10.5900 11.4637 11.4637 12.3247 12.3247 12.8781 12.8781 14.3587 14.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2549-0.2669 ( 2047 PWs) bands (ev): -45.9987 -45.9987 -22.6807 -22.6807 -22.0520 -22.0520 -21.9871 -21.9871 -0.5301 -0.5301 4.2166 4.2166 8.7987 8.7987 9.2358 9.2358 9.6405 9.6405 10.5037 10.5037 11.8965 11.8965 12.5549 12.5549 12.9088 12.9088 13.7536 13.7536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4643-0.0669 ( 2050 PWs) bands (ev): -45.9966 -45.9966 -22.6877 -22.6877 -22.0628 -22.0628 -21.9909 -21.9909 -0.0819 -0.0819 4.4524 4.4524 6.8020 6.8020 9.0715 9.0715 10.2035 10.2035 10.9463 10.9463 11.8871 11.8871 12.5309 12.5309 13.5294 13.5294 13.6826 13.6826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4643 0.1428 ( 2040 PWs) bands (ev): -45.9950 -45.9950 -22.6913 -22.6913 -22.0620 -22.0620 -22.0023 -22.0023 0.0749 0.0749 4.9760 4.9760 7.0460 7.0460 8.6753 8.6753 9.2480 9.2480 10.2377 10.2377 11.5736 11.5736 12.9335 12.9335 13.1914 13.1914 13.9013 13.9013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4643 0.3524 ( 2051 PWs) bands (ev): -45.9915 -45.9915 -22.7007 -22.7007 -22.0633 -22.0633 -22.0254 -22.0254 0.6739 0.6739 5.4968 5.4968 7.2774 7.2774 7.7806 7.7806 8.3760 8.3760 10.1003 10.1003 10.9738 10.9738 13.1274 13.1274 13.2224 13.2224 13.9584 13.9584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4643 0.5621 ( 2058 PWs) bands (ev): -45.9879 -45.9879 -22.7113 -22.7113 -22.0755 -22.0755 -22.0356 -22.0356 1.6969 1.6969 4.6722 4.6722 7.1740 7.1740 7.6064 7.6064 8.6181 8.6181 9.8845 9.8845 10.7445 10.7445 13.1038 13.1038 13.3355 13.3355 13.8900 13.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8790 0.8790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4643-0.9055 ( 2064 PWs) bands (ev): -45.9864 -45.9864 -22.7160 -22.7160 -22.0832 -22.0832 -22.0364 -22.0364 3.0615 3.0615 3.1630 3.1630 6.4691 6.4691 8.5335 8.5335 9.2347 9.2347 9.7551 9.7551 10.2107 10.2107 12.7227 12.7227 13.1394 13.1394 13.3294 13.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4643-0.6959 ( 2062 PWs) bands (ev): -45.9879 -45.9879 -22.7109 -22.7109 -22.0744 -22.0744 -22.0361 -22.0361 1.8583 1.8583 4.2716 4.2716 6.1427 6.1427 8.6628 8.6628 9.6871 9.6871 10.1249 10.1249 10.6366 10.6366 11.9124 11.9124 12.6351 12.6351 12.9428 12.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4643-0.4862 ( 2053 PWs) bands (ev): -45.9915 -45.9915 -22.7002 -22.7002 -22.0619 -22.0619 -22.0260 -22.0260 0.8526 0.8526 4.2858 4.2858 7.4548 7.4548 7.8679 7.8679 10.4052 10.4052 10.5601 10.5601 10.9189 10.9189 12.1337 12.1337 12.2119 12.2119 13.3201 13.3201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4643-0.2765 ( 2050 PWs) bands (ev): -45.9951 -45.9951 -22.6910 -22.6910 -22.0614 -22.0614 -22.0024 -22.0024 0.1900 0.1900 4.2050 4.2050 7.0048 7.0048 9.4343 9.4343 10.0695 10.0695 10.5900 10.5900 11.4637 11.4637 12.3247 12.3247 12.8781 12.8781 14.3587 14.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0018 0.0006 ( 2044 PWs) bands (ev): -45.9929 -45.9929 -22.7000 -22.7000 -22.0807 -22.0807 -21.9960 -21.9960 1.0524 1.0524 3.7617 3.7617 5.8591 5.8591 8.6657 8.6657 10.2153 10.2153 11.0875 11.0875 11.9708 11.9708 12.8189 12.8189 13.7698 13.7698 14.1166 14.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0018 0.2103 ( 2054 PWs) bands (ev): -45.9914 -45.9914 -22.7032 -22.7032 -22.0790 -22.0790 -22.0083 -22.0083 1.2330 1.2330 3.9238 3.9238 6.4133 6.4133 8.3767 8.3767 9.6652 9.6652 10.5829 10.5829 11.2835 11.2835 12.9757 12.9757 13.0413 13.0413 14.0664 14.0664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0018 0.4200 ( 2065 PWs) bands (ev): -45.9879 -45.9879 -22.7114 -22.7114 -22.0756 -22.0756 -22.0357 -22.0357 1.8208 1.8208 4.4261 4.4261 6.8498 6.8498 8.1996 8.1996 8.3068 8.3068 10.1348 10.1348 10.7722 10.7722 12.6519 12.6519 13.0181 13.0181 13.8643 13.8643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4879 0.4879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0018 0.6296 ( 2068 PWs) bands (ev): -45.9844 -45.9844 -22.7207 -22.7207 -22.0787 -22.0787 -22.0546 -22.0546 2.7849 2.7849 4.9994 4.9994 6.0615 6.0615 7.3237 7.3237 8.7913 8.7913 9.9511 9.9511 9.9980 9.9980 12.5121 12.5121 13.0275 13.0275 13.7049 13.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0018-0.8380 ( 2071 PWs) bands (ev): -45.9829 -45.9829 -22.7249 -22.7249 -22.0846 -22.0846 -22.0572 -22.0572 3.8845 3.8845 4.0907 4.0907 6.4909 6.4909 6.9719 6.9719 8.6747 8.6747 9.3832 9.3832 10.0474 10.0474 12.3207 12.3207 13.0927 13.0927 13.3958 13.3958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0018-0.6284 ( 2068 PWs) bands (ev): -45.9844 -45.9844 -22.7204 -22.7204 -22.0773 -22.0773 -22.0555 -22.0555 2.7807 2.7807 4.6082 4.6082 6.5657 6.5657 7.6083 7.6083 8.4464 8.4464 9.7529 9.7529 10.3290 10.3290 11.9093 11.9093 12.8520 12.8520 12.9020 12.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0018-0.4187 ( 2062 PWs) bands (ev): -45.9879 -45.9879 -22.7109 -22.7109 -22.0744 -22.0744 -22.0361 -22.0361 1.8583 1.8583 4.2716 4.2716 6.1427 6.1427 8.6628 8.6628 9.6871 9.6871 10.1249 10.1249 10.6366 10.6366 11.9124 11.9124 12.6351 12.6351 12.9428 12.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0018-0.2090 ( 2055 PWs) bands (ev): -45.9915 -45.9915 -22.7029 -22.7029 -22.0785 -22.0785 -22.0083 -22.0083 1.2704 1.2704 3.9078 3.9078 5.7354 5.7354 9.0805 9.0805 10.4082 10.4082 10.5429 10.5429 11.5449 11.5449 12.7011 12.7011 12.7178 12.7178 13.9451 13.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7923-0.0090 ( 2043 PWs) bands (ev): -45.9914 -45.9914 -22.7054 -22.7054 -22.0888 -22.0888 -21.9965 -21.9965 2.1517 2.1517 2.5036 2.5036 6.5423 6.5423 7.9931 7.9931 9.9711 9.9711 11.0565 11.0565 11.9517 11.9517 13.0483 13.0483 13.7921 13.7921 14.0946 14.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7923 0.2006 ( 2053 PWs) bands (ev): -45.9900 -45.9900 -22.7082 -22.7082 -22.0868 -22.0868 -22.0088 -22.0088 2.2827 2.2827 2.7297 2.7297 6.9513 6.9513 7.7065 7.7065 9.9765 9.9765 10.7682 10.7682 11.5199 11.5199 12.5745 12.5745 13.1206 13.1206 14.0518 14.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5611 0.5611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7923 0.4103 ( 2059 PWs) bands (ev): -45.9864 -45.9864 -22.7159 -22.7159 -22.0831 -22.0831 -22.0363 -22.0363 2.7997 2.7997 3.3366 3.3366 6.9538 6.9538 8.0988 8.0988 8.9895 8.9895 10.1528 10.1528 10.6122 10.6122 11.6712 11.6712 13.0050 13.0050 13.5861 13.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7923 0.6200 ( 2061 PWs) bands (ev): -45.9829 -45.9829 -22.7248 -22.7248 -22.0844 -22.0844 -22.0571 -22.0571 3.6395 3.6395 4.2821 4.2821 6.4197 6.4197 7.2196 7.2196 8.8332 8.8332 9.3585 9.3585 10.0125 10.0125 11.6783 11.6783 13.0762 13.0762 13.5931 13.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7923-0.8477 ( 2078 PWs) bands (ev): -45.9815 -45.9815 -22.7290 -22.7290 -22.0893 -22.0893 -22.0612 -22.0612 4.3787 4.3787 5.1906 5.1906 5.6468 5.6468 6.1957 6.1957 8.4269 8.4269 9.6591 9.6591 9.9018 9.9018 11.7000 11.7000 13.2263 13.2263 13.5650 13.5650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7923-0.6380 ( 2071 PWs) bands (ev): -45.9829 -45.9829 -22.7249 -22.7249 -22.0846 -22.0846 -22.0572 -22.0572 3.8845 3.8845 4.0907 4.0907 6.4909 6.4909 6.9719 6.9719 8.6747 8.6747 9.3832 9.3832 10.0474 10.0474 12.3207 12.3207 13.0927 13.0927 13.3958 13.3958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7923-0.4283 ( 2064 PWs) bands (ev): -45.9864 -45.9864 -22.7160 -22.7160 -22.0832 -22.0832 -22.0364 -22.0364 3.0615 3.0615 3.1630 3.1630 6.4691 6.4691 8.5335 8.5335 9.2347 9.2347 9.7551 9.7551 10.2107 10.2107 12.7227 12.7227 13.1394 13.1394 13.3294 13.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7923-0.2187 ( 2052 PWs) bands (ev): -45.9899 -45.9899 -22.7083 -22.7083 -22.0870 -22.0870 -22.0088 -22.0088 2.4188 2.4188 2.6556 2.6556 6.3689 6.3689 8.4411 8.4411 9.9348 9.9348 10.7895 10.7895 10.9058 10.9058 13.0656 13.0656 13.2162 13.2162 14.1243 14.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2108 0.2108 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5829-0.0187 ( 2034 PWs) bands (ev): -45.9929 -45.9929 -22.6996 -22.6996 -22.0801 -22.0801 -21.9957 -21.9957 0.7004 0.7004 4.1691 4.1691 7.3548 7.3548 7.7720 7.7720 9.3541 9.3541 11.1938 11.1938 11.4306 11.4306 13.1272 13.1272 13.2843 13.2843 13.6836 13.6836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5829 0.1910 ( 2053 PWs) bands (ev): -45.9915 -45.9915 -22.7025 -22.7025 -22.0779 -22.0779 -22.0081 -22.0081 0.8519 0.8519 4.4193 4.4193 7.0819 7.0819 7.9868 7.9868 9.7868 9.7868 10.6956 10.6956 11.0302 11.0302 12.9852 12.9852 13.2292 13.2292 13.8210 13.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5829 0.4007 ( 2058 PWs) bands (ev): -45.9880 -45.9880 -22.7106 -22.7106 -22.0739 -22.0739 -22.0359 -22.0359 1.4313 1.4313 4.9443 4.9443 6.8157 6.8157 8.4590 8.4590 9.1022 9.1022 9.7988 9.7988 10.5142 10.5142 12.1088 12.1088 12.9642 12.9642 13.5581 13.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5829 0.6103 ( 2055 PWs) bands (ev): -45.9844 -45.9844 -22.7202 -22.7202 -22.0770 -22.0770 -22.0553 -22.0553 2.4043 2.4043 5.3002 5.3002 6.4125 6.4125 7.9255 7.9255 8.5044 8.5044 9.4450 9.4450 10.1743 10.1743 11.6887 11.6887 12.9562 12.9562 13.3183 13.3183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5829-0.8573 ( 2061 PWs) bands (ev): -45.9829 -45.9829 -22.7248 -22.7248 -22.0844 -22.0844 -22.0571 -22.0571 3.6395 3.6395 4.2821 4.2821 6.4197 6.4197 7.2196 7.2196 8.8332 8.8332 9.3585 9.3585 10.0125 10.0125 11.6783 11.6783 13.0762 13.0762 13.5931 13.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5829-0.6476 ( 2068 PWs) bands (ev): -45.9844 -45.9844 -22.7207 -22.7207 -22.0787 -22.0787 -22.0546 -22.0546 2.7849 2.7849 4.9994 4.9994 6.0615 6.0615 7.3237 7.3237 8.7913 8.7913 9.9511 9.9511 9.9980 9.9980 12.5121 12.5121 13.0275 13.0275 13.7049 13.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5829-0.4380 ( 2058 PWs) bands (ev): -45.9879 -45.9879 -22.7113 -22.7113 -22.0755 -22.0755 -22.0356 -22.0356 1.6969 1.6969 4.6722 4.6722 7.1740 7.1740 7.6064 7.6064 8.6181 8.6181 9.8845 9.8845 10.7445 10.7445 13.1038 13.1038 13.3355 13.3355 13.8901 13.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8790 0.8790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5829-0.2283 ( 2044 PWs) bands (ev): -45.9914 -45.9914 -22.7029 -22.7029 -22.0787 -22.0787 -22.0081 -22.0081 0.9867 0.9867 4.2608 4.2608 7.3720 7.3720 7.8919 7.8919 9.4166 9.4166 9.9658 9.9658 11.1570 11.1570 13.2732 13.2732 13.3559 13.3559 13.7717 13.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3734-0.0283 ( 2033 PWs) bands (ev): -45.9966 -45.9966 -22.6871 -22.6871 -22.0619 -22.0619 -21.9906 -21.9906 -0.3705 -0.3705 5.7174 5.7174 7.2693 7.2693 7.7588 7.7588 9.7887 9.7887 10.7148 10.7148 11.7766 11.7766 12.9479 12.9479 13.4505 13.4505 13.6050 13.6050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9847 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3734 0.1814 ( 2047 PWs) bands (ev): -45.9951 -45.9951 -22.6904 -22.6904 -22.0603 -22.0603 -22.0023 -22.0023 -0.2107 -0.2107 5.8487 5.8487 7.3143 7.3143 7.9115 7.9115 9.9618 9.9618 10.1181 10.1181 11.2572 11.2572 13.0313 13.0313 13.5008 13.5008 13.6331 13.6331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3734 0.3910 ( 2055 PWs) bands (ev): -45.9916 -45.9916 -22.6996 -22.6996 -22.0609 -22.0609 -22.0259 -22.0259 0.4009 0.4009 5.8314 5.8314 7.2987 7.2987 8.2580 8.2580 8.7573 8.7573 10.3969 10.3969 10.4795 10.4795 12.9251 12.9251 13.0171 13.0171 13.8689 13.8689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3734 0.6007 ( 2058 PWs) bands (ev): -45.9880 -45.9880 -22.7106 -22.7106 -22.0739 -22.0739 -22.0359 -22.0359 1.4313 1.4313 4.9443 4.9443 6.8157 6.8157 8.4590 8.4590 9.1022 9.1022 9.7988 9.7988 10.5142 10.5142 12.1088 12.1088 12.9642 12.9642 13.5581 13.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3734-0.8670 ( 2059 PWs) bands (ev): -45.9864 -45.9864 -22.7159 -22.7159 -22.0831 -22.0831 -22.0363 -22.0363 2.7997 2.7997 3.3366 3.3366 6.9538 6.9538 8.0988 8.0988 8.9895 8.9895 10.1528 10.1528 10.6122 10.6122 11.6712 11.6712 13.0050 13.0050 13.5861 13.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3734-0.6573 ( 2065 PWs) bands (ev): -45.9879 -45.9879 -22.7114 -22.7114 -22.0756 -22.0756 -22.0357 -22.0357 1.8208 1.8208 4.4261 4.4261 6.8498 6.8498 8.1996 8.1996 8.3068 8.3068 10.1348 10.1348 10.7722 10.7722 12.6519 12.6519 13.0181 13.0181 13.8643 13.8643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4879 0.4879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3734-0.4476 ( 2051 PWs) bands (ev): -45.9915 -45.9915 -22.7007 -22.7007 -22.0633 -22.0633 -22.0254 -22.0254 0.6739 0.6739 5.4968 5.4968 7.2774 7.2774 7.7806 7.7806 8.3760 8.3760 10.1003 10.1003 10.9738 10.9738 13.1274 13.1274 13.2224 13.2224 13.9584 13.9584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3734-0.2380 ( 2044 PWs) bands (ev): -45.9951 -45.9951 -22.6911 -22.6911 -22.0616 -22.0616 -22.0023 -22.0023 -0.0702 -0.0702 5.6290 5.6290 7.3468 7.3468 7.9326 7.9326 9.3784 9.3784 9.9139 9.9139 11.4475 11.4475 13.1346 13.1346 13.4561 13.4561 13.6121 13.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3280-0.0759 ( 2040 PWs) bands (ev): -45.9966 -45.9966 -22.6873 -22.6873 -22.0622 -22.0622 -21.9907 -21.9907 -0.2925 -0.2925 5.2630 5.2630 7.0887 7.0887 8.2452 8.2452 9.9543 9.9543 10.7758 10.7758 11.8102 11.8102 12.7644 12.7644 13.4195 13.4195 13.9284 13.9284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4207 0.4207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3280 0.1338 ( 2047 PWs) bands (ev): -45.9951 -45.9951 -22.6904 -22.6904 -22.0603 -22.0603 -22.0023 -22.0023 -0.2107 -0.2107 5.8487 5.8487 7.3143 7.3143 7.9115 7.9115 9.9618 9.9618 10.1181 10.1181 11.2572 11.2572 13.0313 13.0313 13.5008 13.5008 13.6331 13.6331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3280 0.3434 ( 2046 PWs) bands (ev): -45.9916 -45.9916 -22.6995 -22.6995 -22.0606 -22.0606 -22.0258 -22.0258 0.3254 0.3254 6.5013 6.5013 7.2686 7.2686 7.4998 7.4998 9.0333 9.0333 10.2706 10.2706 10.4935 10.4935 13.0961 13.0961 13.4104 13.4104 13.4984 13.4984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3280 0.5531 ( 2060 PWs) bands (ev): -45.9880 -45.9880 -22.7105 -22.7105 -22.0737 -22.0737 -22.0359 -22.0359 1.2935 1.2935 5.2241 5.2241 7.2569 7.2569 7.9356 7.9356 9.2009 9.2009 9.6367 9.6367 10.4482 10.4482 12.6730 12.6730 13.2445 13.2445 13.4566 13.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3280-0.9145 ( 2056 PWs) bands (ev): -45.9864 -45.9864 -22.7158 -22.7158 -22.0830 -22.0830 -22.0363 -22.0363 2.6256 2.6256 3.5200 3.5200 6.8385 6.8385 8.4490 8.4490 8.9242 8.9242 10.1239 10.1239 10.5286 10.5286 11.7909 11.7909 12.9917 12.9917 13.3766 13.3766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3280-0.7049 ( 2056 PWs) bands (ev): -45.9879 -45.9879 -22.7114 -22.7114 -22.0756 -22.0756 -22.0357 -22.0357 2.0240 2.0240 4.1262 4.1262 6.4512 6.4512 7.9778 7.9778 9.0357 9.0357 10.4731 10.4731 10.8301 10.8301 12.1920 12.1920 12.7541 12.7541 13.4582 13.4582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3280-0.4952 ( 2043 PWs) bands (ev): -45.9914 -45.9914 -22.7008 -22.7008 -22.0636 -22.0636 -22.0254 -22.0254 0.8626 0.8626 4.8662 4.8662 7.2628 7.2628 7.3853 7.3853 9.1510 9.1510 10.2740 10.2740 11.1629 11.1629 12.6466 12.6466 12.9588 12.9588 14.2101 14.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3280-0.2856 ( 2040 PWs) bands (ev): -45.9950 -45.9950 -22.6913 -22.6913 -22.0620 -22.0620 -22.0023 -22.0023 0.0749 0.0749 4.9760 4.9760 7.0460 7.0460 8.6753 8.6753 9.2480 9.2480 10.2377 10.2377 11.5736 11.5736 12.9335 12.9335 13.1914 13.1914 13.9013 13.9013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1185-0.0855 ( 2044 PWs) bands (ev): -46.0002 -46.0002 -22.6768 -22.6768 -22.0504 -22.0504 -21.9780 -21.9780 -0.8337 -0.8337 4.5927 4.5927 8.4943 8.4943 8.8916 8.8916 10.2303 10.2303 10.6291 10.6291 12.3483 12.3483 12.6201 12.6201 13.2375 13.2375 13.6723 13.6723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1185 0.1241 ( 2039 PWs) bands (ev): -45.9987 -45.9987 -22.6802 -22.6802 -22.0512 -22.0512 -21.9870 -21.9870 -0.7541 -0.7541 5.2954 5.2954 7.9839 7.9839 8.7366 8.7366 9.8255 9.8255 10.3891 10.3891 11.8321 11.8321 12.9675 12.9675 13.3056 13.3056 13.7164 13.7164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1185 0.3338 ( 2047 PWs) bands (ev): -45.9951 -45.9951 -22.6904 -22.6904 -22.0603 -22.0603 -22.0023 -22.0023 -0.2107 -0.2107 5.8487 5.8487 7.3143 7.3143 7.9115 7.9115 9.9618 9.9618 10.1181 10.1181 11.2572 11.2572 13.0313 13.0313 13.5008 13.5008 13.6331 13.6331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1185 0.5435 ( 2054 PWs) bands (ev): -45.9915 -45.9915 -22.7024 -22.7024 -22.0778 -22.0778 -22.0081 -22.0081 0.7811 0.7811 4.5305 4.5305 7.4401 7.4401 7.8999 7.8999 9.4184 9.4184 10.7182 10.7182 10.9262 10.9262 13.0996 13.0996 13.3613 13.3613 13.6433 13.6433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9804 0.9804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1185-0.9242 ( 2054 PWs) bands (ev): -45.9900 -45.9900 -22.7082 -22.7082 -22.0868 -22.0868 -22.0088 -22.0088 2.1648 2.1648 2.8776 2.8776 6.5498 6.5498 8.4231 8.4231 9.8228 9.8228 10.5293 10.5293 11.5042 11.5042 12.9290 12.9290 13.0853 13.0853 13.6419 13.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1185-0.7145 ( 2052 PWs) bands (ev): -45.9914 -45.9914 -22.7033 -22.7033 -22.0791 -22.0791 -22.0084 -22.0084 1.4465 1.4465 3.7069 3.7069 5.8000 5.8000 9.0392 9.0392 9.5538 9.5538 10.9190 10.9190 11.5094 11.5094 12.6595 12.6595 12.8593 12.8593 14.0790 14.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1185-0.5049 ( 2056 PWs) bands (ev): -45.9950 -45.9950 -22.6917 -22.6917 -22.0626 -22.0626 -22.0026 -22.0026 0.3149 0.3149 4.2513 4.2513 6.7397 6.7397 9.0823 9.0823 9.5546 9.5546 10.7240 10.7240 11.6637 11.6637 12.4915 12.4915 12.8415 12.8415 14.4268 14.4268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9704 0.9704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1185-0.2952 ( 2045 PWs) bands (ev): -45.9987 -45.9987 -22.6811 -22.6811 -22.0528 -22.0528 -21.9872 -21.9872 -0.4639 -0.4639 4.2536 4.2536 8.6704 8.6704 9.0015 9.0015 9.1887 9.1887 10.6557 10.6557 12.0538 12.0538 12.7612 12.7612 12.8904 12.8904 13.6139 13.6139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0909-0.0952 ( 2048 PWs) bands (ev): -46.0017 -46.0017 -22.6731 -22.6731 -22.0480 -22.0480 -21.9702 -21.9702 -0.9155 -0.9155 3.8954 3.8954 9.1493 9.1493 9.9894 9.9894 10.1616 10.1616 10.8778 10.8778 12.4540 12.4540 12.7380 12.7380 12.7520 12.7520 13.1829 13.1829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0909 0.1145 ( 2044 PWs) bands (ev): -46.0002 -46.0002 -22.6768 -22.6768 -22.0504 -22.0504 -21.9780 -21.9780 -0.8337 -0.8337 4.5927 4.5927 8.4943 8.4943 8.8916 8.8916 10.2303 10.2303 10.6291 10.6291 12.3483 12.3483 12.6201 12.6201 13.2375 13.2375 13.6723 13.6723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0909 0.3241 ( 2040 PWs) bands (ev): -45.9966 -45.9966 -22.6873 -22.6873 -22.0622 -22.0622 -21.9907 -21.9907 -0.2925 -0.2925 5.2630 5.2630 7.0887 7.0887 8.2452 8.2452 9.9543 9.9543 10.7758 10.7758 11.8102 11.8102 12.7644 12.7644 13.4195 13.4195 13.9284 13.9284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4207 0.4207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0909 0.5338 ( 2034 PWs) bands (ev): -45.9929 -45.9929 -22.6996 -22.6996 -22.0801 -22.0801 -21.9957 -21.9957 0.7004 0.7004 4.1691 4.1691 7.3548 7.3548 7.7720 7.7720 9.3541 9.3541 11.1938 11.1938 11.4306 11.4306 13.1272 13.1272 13.2843 13.2843 13.6836 13.6836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0909-0.9338 ( 2046 PWs) bands (ev): -45.9914 -45.9914 -22.7054 -22.7054 -22.0888 -22.0888 -21.9965 -21.9965 2.0930 2.0930 2.5899 2.5899 6.2976 6.2976 8.4692 8.4692 9.7615 9.7615 11.0700 11.0700 11.8826 11.8826 12.9150 12.9150 13.6984 13.6984 14.1066 14.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0909-0.7242 ( 2049 PWs) bands (ev): -45.9929 -45.9929 -22.7001 -22.7001 -22.0809 -22.0809 -21.9961 -21.9961 1.2386 1.2386 3.5918 3.5918 5.3953 5.3953 9.1979 9.1979 10.2635 10.2635 11.1222 11.1222 12.0870 12.0870 12.5570 12.5570 13.7881 13.7881 14.4835 14.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0909-0.5145 ( 2053 PWs) bands (ev): -45.9965 -45.9965 -22.6881 -22.6881 -22.0634 -22.0634 -21.9910 -21.9910 0.1749 0.1749 3.7674 3.7674 6.5819 6.5819 9.8296 9.8296 10.3092 10.3092 11.1183 11.1183 11.9495 11.9495 12.2041 12.2041 13.2740 13.2740 14.1928 14.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0909-0.3048 ( 2050 PWs) bands (ev): -46.0002 -46.0002 -22.6773 -22.6773 -22.0513 -22.0513 -21.9781 -21.9781 -0.5623 -0.5623 3.6132 3.6132 8.7492 8.7492 9.7134 9.7134 10.2999 10.2999 10.9038 10.9038 12.1333 12.1333 12.3613 12.3613 13.0673 13.0673 13.1537 13.1537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3003-0.1048 ( 2050 PWs) bands (ev): -46.0002 -46.0002 -22.6773 -22.6773 -22.0513 -22.0513 -21.9781 -21.9781 -0.5623 -0.5623 3.6132 3.6132 8.7492 8.7492 9.7134 9.7134 10.2999 10.2999 10.9038 10.9038 12.1333 12.1333 12.3613 12.3613 13.0673 13.0673 13.1537 13.1537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3003 0.1048 ( 2045 PWs) bands (ev): -45.9987 -45.9987 -22.6811 -22.6811 -22.0528 -22.0528 -21.9872 -21.9872 -0.4639 -0.4639 4.2536 4.2536 8.6704 8.6704 9.0015 9.0015 9.1887 9.1887 10.6557 10.6557 12.0538 12.0538 12.7612 12.7612 12.8904 12.8904 13.6139 13.6139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3003 0.3145 ( 2040 PWs) bands (ev): -45.9950 -45.9950 -22.6913 -22.6913 -22.0620 -22.0620 -22.0023 -22.0023 0.0749 0.0749 4.9760 4.9760 7.0460 7.0460 8.6753 8.6753 9.2480 9.2480 10.2377 10.2377 11.5736 11.5736 12.9335 12.9335 13.1914 13.1914 13.9013 13.9013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3003 0.5242 ( 2048 PWs) bands (ev): -45.9914 -45.9914 -22.7030 -22.7030 -22.0788 -22.0788 -22.0082 -22.0082 1.0538 1.0538 4.1547 4.1547 7.1537 7.1537 7.8557 7.8557 9.7187 9.7187 10.0163 10.0163 11.1949 11.1949 13.1976 13.1976 13.3349 13.3349 13.8528 13.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3003-0.9435 ( 2052 PWs) bands (ev): -45.9899 -45.9899 -22.7083 -22.7083 -22.0870 -22.0870 -22.0088 -22.0088 2.4188 2.4188 2.6556 2.6556 6.3689 6.3689 8.4411 8.4411 9.9348 9.9348 10.7895 10.7895 10.9058 10.9058 13.0656 13.0656 13.2162 13.2162 14.1243 14.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2108 0.2108 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3003-0.7338 ( 2053 PWs) bands (ev): -45.9915 -45.9915 -22.7029 -22.7029 -22.0786 -22.0786 -22.0083 -22.0083 1.3821 1.3821 3.7890 3.7890 5.5201 5.5201 9.4258 9.4258 10.3481 10.3481 10.5008 10.5008 11.5543 11.5543 12.6059 12.6059 13.2493 13.2493 13.3660 13.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3003-0.5241 ( 2052 PWs) bands (ev): -45.9951 -45.9951 -22.6913 -22.6913 -22.0619 -22.0619 -22.0025 -22.0025 0.4085 0.4085 3.6809 3.6809 6.8831 6.8831 9.6308 9.6308 10.3082 10.3082 10.9907 10.9907 11.5785 11.5785 11.9996 11.9996 12.7005 12.7005 14.3219 14.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3003-0.3145 ( 2059 PWs) bands (ev): -45.9987 -45.9987 -22.6812 -22.6812 -22.0528 -22.0528 -21.9872 -21.9872 -0.2537 -0.2537 3.4116 3.4116 8.8547 8.8547 9.2754 9.2754 10.5751 10.5751 10.7650 10.7650 11.8273 11.8273 11.8556 11.8556 12.7764 12.7764 13.9324 13.9324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6177 0.6177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1657-0.0373 ( 2053 PWs) bands (ev): -45.9965 -45.9965 -22.6881 -22.6881 -22.0634 -22.0634 -21.9910 -21.9910 0.1749 0.1749 3.7674 3.7674 6.5819 6.5819 9.8296 9.8296 10.3092 10.3092 11.1183 11.1183 11.9495 11.9495 12.2041 12.2041 13.2740 13.2740 14.1928 14.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1657 0.1723 ( 2056 PWs) bands (ev): -45.9950 -45.9950 -22.6917 -22.6917 -22.0626 -22.0626 -22.0026 -22.0026 0.3149 0.3149 4.2513 4.2513 6.7397 6.7397 9.0823 9.0823 9.5546 9.5546 10.7240 10.7240 11.6637 11.6637 12.4915 12.4915 12.8415 12.8415 14.4268 14.4268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9704 0.9704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1657 0.3820 ( 2043 PWs) bands (ev): -45.9914 -45.9914 -22.7008 -22.7008 -22.0636 -22.0636 -22.0254 -22.0254 0.8626 0.8626 4.8662 4.8662 7.2628 7.2628 7.3853 7.3853 9.1510 9.1510 10.2740 10.2740 11.1629 11.1629 12.6466 12.6466 12.9588 12.9588 14.2101 14.2101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1657 0.5917 ( 2065 PWs) bands (ev): -45.9879 -45.9879 -22.7114 -22.7114 -22.0756 -22.0756 -22.0357 -22.0357 1.8208 1.8208 4.4261 4.4261 6.8498 6.8498 8.1996 8.1996 8.3068 8.3068 10.1348 10.1348 10.7722 10.7722 12.6519 12.6519 13.0181 13.0181 13.8643 13.8643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4879 0.4879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1657-0.8760 ( 2062 PWs) bands (ev): -45.9864 -45.9864 -22.7159 -22.7159 -22.0832 -22.0832 -22.0364 -22.0364 2.9976 2.9976 3.1875 3.1875 6.6578 6.6578 8.3254 8.3254 9.1072 9.1072 10.0066 10.0066 10.3060 10.3060 12.1928 12.1928 13.1564 13.1564 13.4849 13.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1657-0.6663 ( 2062 PWs) bands (ev): -45.9879 -45.9879 -22.7109 -22.7109 -22.0744 -22.0744 -22.0361 -22.0361 1.8583 1.8583 4.2716 4.2716 6.1427 6.1427 8.6628 8.6628 9.6871 9.6871 10.1249 10.1249 10.6366 10.6366 11.9124 11.9124 12.6351 12.6351 12.9428 12.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1657-0.4566 ( 2058 PWs) bands (ev): -45.9915 -45.9915 -22.7003 -22.7003 -22.0622 -22.0622 -22.0260 -22.0260 0.9755 0.9755 4.0185 4.0185 7.4899 7.4899 7.7344 7.7344 10.3886 10.3886 11.0636 11.0636 11.1212 11.1212 12.0053 12.0053 12.4303 12.4303 12.5301 12.5301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1657-0.2470 ( 2052 PWs) bands (ev): -45.9951 -45.9951 -22.6913 -22.6913 -22.0619 -22.0619 -22.0025 -22.0025 0.4085 0.4085 3.6809 3.6809 6.8831 6.8831 9.6308 9.6308 10.3082 10.3082 10.9907 10.9907 11.5785 11.5785 11.9996 11.9996 12.7005 12.7005 14.3219 14.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9563-0.0470 ( 2049 PWs) bands (ev): -45.9929 -45.9929 -22.7001 -22.7001 -22.0809 -22.0809 -21.9961 -21.9961 1.2386 1.2386 3.5918 3.5918 5.3953 5.3953 9.1979 9.1979 10.2635 10.2635 11.1222 11.1222 12.0870 12.0870 12.5570 12.5570 13.7881 13.7881 14.4835 14.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9563 0.1627 ( 2052 PWs) bands (ev): -45.9914 -45.9914 -22.7033 -22.7033 -22.0791 -22.0791 -22.0084 -22.0084 1.4465 1.4465 3.7069 3.7069 5.8000 5.8000 9.0392 9.0392 9.5538 9.5538 10.9190 10.9190 11.5094 11.5094 12.6595 12.6595 12.8593 12.8593 14.0790 14.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9563 0.3724 ( 2056 PWs) bands (ev): -45.9879 -45.9879 -22.7114 -22.7114 -22.0756 -22.0756 -22.0357 -22.0357 2.0240 2.0240 4.1262 4.1262 6.4512 6.4512 7.9778 7.9778 9.0357 9.0357 10.4731 10.4731 10.8301 10.8301 12.1920 12.1920 12.7541 12.7541 13.4582 13.4582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9563 0.5820 ( 2065 PWs) bands (ev): -45.9844 -45.9844 -22.7207 -22.7207 -22.0786 -22.0786 -22.0547 -22.0547 2.9536 2.9536 4.5554 4.5554 6.0954 6.0954 7.6286 7.6286 8.9282 8.9282 9.8766 9.8766 10.0065 10.0065 11.9525 11.9525 12.8887 12.8887 13.5475 13.5475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9563-0.8856 ( 2061 PWs) bands (ev): -45.9829 -45.9829 -22.7248 -22.7248 -22.0844 -22.0844 -22.0571 -22.0571 3.6395 3.6395 4.2821 4.2821 6.4197 6.4197 7.2196 7.2196 8.8332 8.8332 9.3585 9.3585 10.0125 10.0125 11.6783 11.6783 13.0762 13.0762 13.5931 13.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9563-0.6759 ( 2064 PWs) bands (ev): -45.9844 -45.9844 -22.7203 -22.7203 -22.0772 -22.0772 -22.0555 -22.0555 2.6524 2.6524 4.8099 4.8099 6.5183 6.5183 7.7439 7.7439 8.4350 8.4350 9.8729 9.8729 10.0956 10.0956 11.6495 11.6495 12.9134 12.9134 13.1567 13.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9563-0.4663 ( 2062 PWs) bands (ev): -45.9879 -45.9879 -22.7109 -22.7109 -22.0744 -22.0744 -22.0361 -22.0361 1.8583 1.8583 4.2716 4.2716 6.1427 6.1427 8.6628 8.6628 9.6871 9.6871 10.1249 10.1249 10.6366 10.6366 11.9124 11.9124 12.6351 12.6351 12.9428 12.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9563-0.2566 ( 2053 PWs) bands (ev): -45.9915 -45.9915 -22.7029 -22.7029 -22.0786 -22.0786 -22.0083 -22.0083 1.3821 1.3821 3.7890 3.7890 5.5201 5.5201 9.4258 9.4258 10.3481 10.3481 10.5008 10.5008 11.5543 11.5543 12.6059 12.6059 13.2493 13.2493 13.3660 13.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7469-0.0566 ( 2046 PWs) bands (ev): -45.9914 -45.9914 -22.7054 -22.7054 -22.0888 -22.0888 -21.9965 -21.9965 2.0930 2.0930 2.5899 2.5899 6.2976 6.2976 8.4692 8.4692 9.7615 9.7615 11.0700 11.0700 11.8826 11.8826 12.9150 12.9150 13.6984 13.6984 14.1066 14.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7469 0.1531 ( 2054 PWs) bands (ev): -45.9900 -45.9900 -22.7082 -22.7082 -22.0868 -22.0868 -22.0088 -22.0088 2.1648 2.1648 2.8776 2.8776 6.5498 6.5498 8.4231 8.4231 9.8228 9.8228 10.5293 10.5293 11.5042 11.5042 12.9290 12.9290 13.0853 13.0853 13.6419 13.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7469 0.3627 ( 2056 PWs) bands (ev): -45.9864 -45.9864 -22.7158 -22.7158 -22.0830 -22.0830 -22.0363 -22.0363 2.6256 2.6256 3.5200 3.5200 6.8385 6.8385 8.4490 8.4490 8.9242 8.9242 10.1239 10.1239 10.5286 10.5286 11.7909 11.7909 12.9917 12.9917 13.3766 13.3766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7469 0.5724 ( 2059 PWs) bands (ev): -45.9829 -45.9829 -22.7247 -22.7247 -22.0843 -22.0843 -22.0570 -22.0570 3.4011 3.4011 4.5030 4.5030 6.3743 6.3743 7.4572 7.4572 8.8629 8.8629 9.1814 9.1814 10.1865 10.1865 11.5786 11.5786 13.0828 13.0828 13.5387 13.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7469-0.8953 ( 2058 PWs) bands (ev): -45.9814 -45.9814 -22.7288 -22.7288 -22.0891 -22.0891 -22.0610 -22.0610 4.0596 4.0596 5.5819 5.5819 5.6952 5.6952 6.0809 6.0809 8.7078 8.7078 9.7048 9.7048 10.0368 10.0368 10.9621 10.9621 13.5653 13.5653 13.7817 13.7817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7469-0.6856 ( 2061 PWs) bands (ev): -45.9829 -45.9829 -22.7248 -22.7248 -22.0844 -22.0844 -22.0571 -22.0571 3.6395 3.6395 4.2821 4.2821 6.4197 6.4197 7.2196 7.2196 8.8332 8.8332 9.3585 9.3585 10.0125 10.0125 11.6783 11.6783 13.0762 13.0762 13.5931 13.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7469-0.4759 ( 2062 PWs) bands (ev): -45.9864 -45.9864 -22.7159 -22.7159 -22.0832 -22.0832 -22.0364 -22.0364 2.9976 2.9976 3.1875 3.1875 6.6578 6.6578 8.3254 8.3254 9.1072 9.1072 10.0066 10.0066 10.3060 10.3060 12.1928 12.1928 13.1564 13.1564 13.4849 13.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7469-0.2663 ( 2052 PWs) bands (ev): -45.9899 -45.9899 -22.7083 -22.7083 -22.0870 -22.0870 -22.0088 -22.0088 2.4188 2.4188 2.6556 2.6556 6.3689 6.3689 8.4411 8.4411 9.9348 9.9348 10.7895 10.7895 10.9058 10.9058 13.0656 13.0656 13.2162 13.2162 14.1243 14.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2108 0.2108 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5374-0.0662 ( 2034 PWs) bands (ev): -45.9929 -45.9929 -22.6996 -22.6996 -22.0801 -22.0801 -21.9957 -21.9957 0.7004 0.7004 4.1691 4.1691 7.3548 7.3548 7.7720 7.7720 9.3541 9.3541 11.1938 11.1938 11.4306 11.4306 13.1272 13.1272 13.2843 13.2843 13.6836 13.6836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5374 0.1434 ( 2054 PWs) bands (ev): -45.9915 -45.9915 -22.7024 -22.7024 -22.0778 -22.0778 -22.0081 -22.0081 0.7811 0.7811 4.5305 4.5305 7.4401 7.4401 7.8999 7.8999 9.4184 9.4184 10.7182 10.7182 10.9262 10.9262 13.0996 13.0996 13.3613 13.3613 13.6433 13.6433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9804 0.9804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5374 0.3531 ( 2060 PWs) bands (ev): -45.9880 -45.9880 -22.7105 -22.7105 -22.0737 -22.0737 -22.0359 -22.0359 1.2935 1.2935 5.2241 5.2241 7.2569 7.2569 7.9356 7.9356 9.2009 9.2009 9.6367 9.6367 10.4482 10.4482 12.6730 12.6730 13.2445 13.2445 13.4566 13.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5374 0.5627 ( 2063 PWs) bands (ev): -45.9844 -45.9844 -22.7201 -22.7201 -22.0769 -22.0769 -22.0552 -22.0552 2.2058 2.2058 5.9467 5.9467 6.3166 6.3166 7.5741 7.5741 8.8309 8.8309 8.9424 8.9424 10.5059 10.5059 12.1386 12.1386 13.0498 13.0498 13.2694 13.2694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5374-0.9049 ( 2059 PWs) bands (ev): -45.9829 -45.9829 -22.7247 -22.7247 -22.0843 -22.0843 -22.0570 -22.0570 3.4011 3.4011 4.5030 4.5030 6.3743 6.3743 7.4572 7.4572 8.8629 8.8629 9.1814 9.1814 10.1865 10.1865 11.5786 11.5786 13.0828 13.0828 13.5387 13.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5374-0.6952 ( 2065 PWs) bands (ev): -45.9844 -45.9844 -22.7207 -22.7207 -22.0786 -22.0786 -22.0547 -22.0547 2.9536 2.9536 4.5554 4.5554 6.0954 6.0954 7.6286 7.6286 8.9282 8.9282 9.8766 9.8766 10.0065 10.0065 11.9525 11.9525 12.8887 12.8887 13.5475 13.5475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5374-0.4856 ( 2065 PWs) bands (ev): -45.9879 -45.9879 -22.7114 -22.7114 -22.0756 -22.0756 -22.0357 -22.0357 1.8208 1.8208 4.4261 4.4261 6.8498 6.8498 8.1996 8.1996 8.3068 8.3068 10.1348 10.1348 10.7722 10.7722 12.6519 12.6519 13.0181 13.0181 13.8643 13.8643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4879 0.4879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5374-0.2759 ( 2048 PWs) bands (ev): -45.9914 -45.9914 -22.7030 -22.7030 -22.0788 -22.0788 -22.0082 -22.0082 1.0538 1.0538 4.1547 4.1547 7.1537 7.1537 7.8557 7.8557 9.7187 9.7187 10.0163 10.0163 11.1949 11.1949 13.1976 13.1976 13.3349 13.3349 13.8528 13.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4920-0.1138 ( 2046 PWs) bands (ev): -45.9929 -45.9929 -22.6998 -22.6998 -22.0804 -22.0804 -21.9959 -21.9959 0.8338 0.8338 3.9937 3.9937 6.6449 6.6449 8.0495 8.0495 9.9238 9.9238 11.0815 11.0815 11.7214 11.7214 13.0429 13.0429 13.6371 13.6371 13.8294 13.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4920 0.0958 ( 2053 PWs) bands (ev): -45.9915 -45.9915 -22.7025 -22.7025 -22.0779 -22.0779 -22.0081 -22.0081 0.8519 0.8519 4.4193 4.4193 7.0819 7.0819 7.9868 7.9868 9.7868 9.7868 10.6956 10.6956 11.0302 11.0302 12.9852 12.9852 13.2292 13.2292 13.8210 13.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4920 0.3055 ( 2060 PWs) bands (ev): -45.9880 -45.9880 -22.7105 -22.7105 -22.0737 -22.0737 -22.0359 -22.0359 1.2935 1.2935 5.2241 5.2241 7.2569 7.2569 7.9356 7.9356 9.2009 9.2009 9.6367 9.6367 10.4482 10.4482 12.6730 12.6730 13.2445 13.2445 13.4566 13.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4920 0.5152 ( 2060 PWs) bands (ev): -45.9844 -45.9844 -22.7200 -22.7200 -22.0768 -22.0768 -22.0552 -22.0552 2.1329 2.1329 6.2792 6.2792 6.4975 6.4975 7.0419 7.0419 8.7991 8.7991 9.0259 9.0259 10.6583 10.6583 12.6806 12.6806 13.1089 13.1089 13.1507 13.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4920-0.9525 ( 2065 PWs) bands (ev): -45.9829 -45.9829 -22.7247 -22.7247 -22.0843 -22.0843 -22.0571 -22.0571 3.2595 3.2595 4.6706 4.6706 6.3511 6.3511 7.7457 7.7457 8.2426 8.2426 9.3641 9.3641 10.5053 10.5053 11.8310 11.8310 13.1115 13.1115 13.2802 13.2802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4920-0.7428 ( 2065 PWs) bands (ev): -45.9844 -45.9844 -22.7207 -22.7207 -22.0786 -22.0786 -22.0547 -22.0547 3.1668 3.1668 4.1992 4.1992 6.1302 6.1302 7.4338 7.4338 9.5570 9.5570 9.8026 9.8026 10.0993 10.0993 11.5736 11.5736 12.8077 12.8077 13.1934 13.1934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4920-0.5332 ( 2056 PWs) bands (ev): -45.9879 -45.9879 -22.7114 -22.7114 -22.0756 -22.0756 -22.0357 -22.0357 2.0240 2.0240 4.1262 4.1262 6.4512 6.4512 7.9778 7.9778 9.0357 9.0357 10.4731 10.4731 10.8301 10.8301 12.1920 12.1920 12.7541 12.7541 13.4582 13.4582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4920-0.3235 ( 2054 PWs) bands (ev): -45.9914 -45.9914 -22.7032 -22.7032 -22.0790 -22.0790 -22.0083 -22.0083 1.2330 1.2330 3.9238 3.9238 6.4133 6.4133 8.3767 8.3767 9.6652 9.6652 10.5829 10.5829 11.2835 11.2835 12.9757 12.9757 13.0413 13.0413 14.0664 14.0664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2825-0.1235 ( 2050 PWs) bands (ev): -45.9966 -45.9966 -22.6877 -22.6877 -22.0628 -22.0628 -21.9909 -21.9909 -0.0819 -0.0819 4.4524 4.4524 6.8020 6.8020 9.0715 9.0715 10.2035 10.2035 10.9463 10.9463 11.8871 11.8871 12.5309 12.5309 13.5294 13.5294 13.6826 13.6826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2825 0.0862 ( 2053 PWs) bands (ev): -45.9951 -45.9951 -22.6907 -22.6907 -22.0608 -22.0608 -22.0023 -22.0023 -0.0603 -0.0603 5.0273 5.0273 7.1878 7.1878 8.7479 8.7479 9.9108 9.9108 10.2862 10.2862 11.3527 11.3527 12.8370 12.8370 13.0666 13.0666 13.9686 13.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2825 0.2958 ( 2055 PWs) bands (ev): -45.9916 -45.9916 -22.6996 -22.6996 -22.0609 -22.0609 -22.0259 -22.0259 0.4009 0.4009 5.8314 5.8314 7.2987 7.2987 8.2580 8.2580 8.7573 8.7573 10.3969 10.3969 10.4795 10.4795 12.9251 12.9251 13.0171 13.0171 13.8689 13.8689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2825 0.5055 ( 2060 PWs) bands (ev): -45.9880 -45.9880 -22.7105 -22.7105 -22.0737 -22.0737 -22.0359 -22.0359 1.2935 1.2935 5.2241 5.2241 7.2569 7.2569 7.9356 7.9356 9.2009 9.2009 9.6367 9.6367 10.4482 10.4482 12.6730 12.6730 13.2445 13.2445 13.4566 13.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2825-0.9621 ( 2052 PWs) bands (ev): -45.9864 -45.9864 -22.7157 -22.7157 -22.0829 -22.0829 -22.0363 -22.0363 2.5598 2.5598 3.6072 3.6072 6.7052 6.7052 8.7838 8.7838 8.8994 8.8994 10.0917 10.0917 10.2847 10.2847 12.1942 12.1942 12.7151 12.7151 13.3692 13.3692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2825-0.7525 ( 2056 PWs) bands (ev): -45.9879 -45.9879 -22.7115 -22.7115 -22.0756 -22.0756 -22.0359 -22.0359 2.1981 2.1981 3.9229 3.9229 6.1505 6.1505 7.8677 7.8677 9.6226 9.6226 10.7414 10.7414 10.9730 10.9730 11.9753 11.9753 12.4924 12.4924 12.9132 12.9132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9016 0.9016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2825-0.5428 ( 2049 PWs) bands (ev): -45.9914 -45.9914 -22.7010 -22.7010 -22.0639 -22.0639 -22.0256 -22.0256 1.0892 1.0892 4.3356 4.3356 6.9762 6.9762 7.2492 7.2492 10.1172 10.1172 10.4925 10.4925 11.3087 11.3087 12.2303 12.2303 12.6157 12.6157 13.8368 13.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2825-0.3331 ( 2056 PWs) bands (ev): -45.9950 -45.9950 -22.6917 -22.6917 -22.0626 -22.0626 -22.0026 -22.0026 0.3149 0.3149 4.2513 4.2513 6.7397 6.7397 9.0823 9.0823 9.5546 9.5546 10.7240 10.7240 11.6637 11.6637 12.4915 12.4915 12.8415 12.8415 14.4268 14.4268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9704 0.9704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0731-0.1331 ( 2050 PWs) bands (ev): -46.0002 -46.0002 -22.6773 -22.6773 -22.0513 -22.0513 -21.9781 -21.9781 -0.5623 -0.5623 3.6132 3.6132 8.7492 8.7492 9.7134 9.7134 10.2999 10.2999 10.9038 10.9038 12.1333 12.1333 12.3613 12.3613 13.0673 13.0673 13.1537 13.1537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0731 0.0765 ( 2047 PWs) bands (ev): -45.9987 -45.9987 -22.6807 -22.6807 -22.0520 -22.0520 -21.9871 -21.9871 -0.5301 -0.5301 4.2166 4.2166 8.7987 8.7987 9.2358 9.2358 9.6405 9.6405 10.5037 10.5037 11.8965 11.8965 12.5549 12.5549 12.9088 12.9088 13.7536 13.7536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0731 0.2862 ( 2053 PWs) bands (ev): -45.9951 -45.9951 -22.6907 -22.6907 -22.0608 -22.0608 -22.0023 -22.0023 -0.0603 -0.0603 5.0273 5.0273 7.1878 7.1878 8.7479 8.7479 9.9108 9.9108 10.2862 10.2862 11.3527 11.3527 12.8370 12.8370 13.0666 13.0666 13.9686 13.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0731 0.4959 ( 2053 PWs) bands (ev): -45.9915 -45.9915 -22.7025 -22.7025 -22.0779 -22.0779 -22.0081 -22.0081 0.8519 0.8519 4.4193 4.4193 7.0819 7.0819 7.9868 7.9868 9.7868 9.7868 10.6956 10.6956 11.0302 11.0302 12.9852 12.9852 13.2292 13.2292 13.8210 13.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0731-0.9718 ( 2054 PWs) bands (ev): -45.9900 -45.9900 -22.7082 -22.7082 -22.0868 -22.0868 -22.0088 -22.0088 2.1648 2.1648 2.8776 2.8776 6.5498 6.5498 8.4231 8.4231 9.8228 9.8228 10.5293 10.5293 11.5042 11.5042 12.9290 12.9290 13.0853 13.0853 13.6419 13.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0731-0.7621 ( 2056 PWs) bands (ev): -45.9914 -45.9914 -22.7034 -22.7034 -22.0792 -22.0792 -22.0085 -22.0085 1.5499 1.5499 3.6143 3.6143 5.5675 5.5675 9.3989 9.3989 9.4990 9.4990 10.8969 10.8969 11.7150 11.7150 12.5514 12.5514 12.7877 12.7877 13.9804 13.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0731-0.5524 ( 2059 PWs) bands (ev): -45.9950 -45.9950 -22.6919 -22.6919 -22.0630 -22.0630 -22.0027 -22.0027 0.5226 0.5226 3.7736 3.7736 6.5605 6.5605 9.0055 9.0055 10.1890 10.1890 11.2425 11.2425 11.6109 11.6109 12.0885 12.0885 12.5153 12.5153 14.9434 14.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0731-0.3428 ( 2056 PWs) bands (ev): -45.9987 -45.9987 -22.6816 -22.6816 -22.0536 -22.0536 -21.9873 -21.9873 -0.1938 -0.1938 3.4724 3.4724 8.5196 8.5196 8.9099 8.9099 10.2486 10.2486 11.1030 11.1030 11.8085 11.8085 12.2572 12.2572 12.6037 12.6037 14.0122 14.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1363-0.1428 ( 2060 PWs) bands (ev): -46.0017 -46.0017 -22.6737 -22.6737 -22.0489 -22.0489 -21.9703 -21.9703 -0.6258 -0.6258 3.0505 3.0505 10.0473 10.0473 10.0642 10.0642 10.3796 10.3796 11.2303 11.2303 11.9363 11.9363 12.4791 12.4791 12.6833 12.6833 12.7555 12.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1363 0.0669 ( 2050 PWs) bands (ev): -46.0002 -46.0002 -22.6773 -22.6773 -22.0513 -22.0513 -21.9781 -21.9781 -0.5623 -0.5623 3.6132 3.6132 8.7492 8.7492 9.7134 9.7134 10.2999 10.2999 10.9038 10.9038 12.1333 12.1333 12.3613 12.3613 13.0673 13.0673 13.1537 13.1537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1363 0.2766 ( 2050 PWs) bands (ev): -45.9966 -45.9966 -22.6877 -22.6877 -22.0628 -22.0628 -21.9909 -21.9909 -0.0819 -0.0819 4.4524 4.4524 6.8020 6.8020 9.0715 9.0715 10.2035 10.2035 10.9463 10.9463 11.8871 11.8871 12.5309 12.5309 13.5294 13.5294 13.6826 13.6826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1363 0.4862 ( 2046 PWs) bands (ev): -45.9929 -45.9929 -22.6998 -22.6998 -22.0804 -22.0804 -21.9959 -21.9959 0.8338 0.8338 3.9937 3.9937 6.6449 6.6449 8.0495 8.0495 9.9238 9.9238 11.0815 11.0815 11.7214 11.7214 13.0429 13.0429 13.6371 13.6371 13.8294 13.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1363-0.9814 ( 2043 PWs) bands (ev): -45.9914 -45.9914 -22.7054 -22.7054 -22.0888 -22.0888 -21.9965 -21.9965 2.1517 2.1517 2.5036 2.5036 6.5423 6.5423 7.9931 7.9931 9.9711 9.9711 11.0565 11.0565 11.9517 11.9517 13.0483 13.0483 13.7921 13.7921 14.0946 14.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1363-0.7718 ( 2049 PWs) bands (ev): -45.9929 -45.9929 -22.7001 -22.7001 -22.0809 -22.0809 -21.9961 -21.9961 1.2386 1.2386 3.5918 3.5918 5.3953 5.3953 9.1979 9.1979 10.2635 10.2635 11.1222 11.1222 12.0870 12.0870 12.5570 12.5570 13.7881 13.7881 14.4835 14.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1363-0.5621 ( 2055 PWs) bands (ev): -45.9965 -45.9965 -22.6883 -22.6883 -22.0636 -22.0636 -21.9910 -21.9910 0.3024 0.3024 3.4891 3.4891 6.5021 6.5021 10.2013 10.2013 10.3257 10.3257 11.1603 11.1603 11.9641 11.9641 12.0219 12.0219 13.1106 13.1106 14.8731 14.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1363-0.3524 ( 2052 PWs) bands (ev): -46.0002 -46.0002 -22.6777 -22.6777 -22.0519 -22.0519 -21.9782 -21.9782 -0.3215 -0.3215 3.0118 3.0118 8.6803 8.6803 10.1960 10.1960 10.7422 10.7422 11.2111 11.2111 11.6082 11.6082 12.0378 12.0378 12.8502 12.8502 13.6591 13.6591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.8958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3297-0.0753 ( 2052 PWs) bands (ev): -46.0002 -46.0002 -22.6777 -22.6777 -22.0519 -22.0519 -21.9782 -21.9782 -0.3215 -0.3215 3.0118 3.0118 8.6803 8.6803 10.1960 10.1960 10.7422 10.7422 11.2111 11.2111 11.6082 11.6082 12.0378 12.0378 12.8502 12.8502 13.6591 13.6591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.8958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3297 0.1344 ( 2056 PWs) bands (ev): -45.9987 -45.9987 -22.6816 -22.6816 -22.0536 -22.0536 -21.9873 -21.9873 -0.1938 -0.1938 3.4724 3.4724 8.5196 8.5196 8.9099 8.9099 10.2486 10.2486 11.1030 11.1030 11.8085 11.8085 12.2572 12.2572 12.6037 12.6037 14.0122 14.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3297 0.3441 ( 2056 PWs) bands (ev): -45.9950 -45.9950 -22.6917 -22.6917 -22.0626 -22.0626 -22.0026 -22.0026 0.3149 0.3149 4.2513 4.2513 6.7397 6.7397 9.0823 9.0823 9.5546 9.5546 10.7240 10.7240 11.6637 11.6637 12.4915 12.4915 12.8415 12.8415 14.4268 14.4268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9704 0.9704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3297 0.5537 ( 2054 PWs) bands (ev): -45.9914 -45.9914 -22.7032 -22.7032 -22.0790 -22.0790 -22.0083 -22.0083 1.2330 1.2330 3.9238 3.9238 6.4133 6.4133 8.3767 8.3767 9.6652 9.6652 10.5829 10.5829 11.2835 11.2835 12.9757 12.9757 13.0413 13.0413 14.0664 14.0664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3297-0.9139 ( 2043 PWs) bands (ev): -45.9899 -45.9899 -22.7082 -22.7082 -22.0869 -22.0869 -22.0087 -22.0087 2.4543 2.4543 2.5708 2.5708 6.8189 6.8189 7.7789 7.7789 10.0568 10.0568 10.8417 10.8417 11.1868 11.1868 12.7713 12.7713 13.1484 13.1484 14.1495 14.1495 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3297-0.7043 ( 2055 PWs) bands (ev): -45.9915 -45.9915 -22.7029 -22.7029 -22.0785 -22.0785 -22.0083 -22.0083 1.2704 1.2704 3.9078 3.9078 5.7354 5.7354 9.0805 9.0805 10.4082 10.4082 10.5429 10.5429 11.5449 11.5449 12.7011 12.7011 12.7178 12.7178 13.9451 13.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3297-0.4946 ( 2052 PWs) bands (ev): -45.9951 -45.9951 -22.6913 -22.6913 -22.0619 -22.0619 -22.0025 -22.0025 0.4085 0.4085 3.6809 3.6809 6.8831 6.8831 9.6308 9.6308 10.3082 10.3082 10.9907 10.9907 11.5785 11.5785 11.9996 11.9996 12.7005 12.7005 14.3219 14.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3297-0.2849 ( 2054 PWs) bands (ev): -45.9987 -45.9987 -22.6813 -22.6813 -22.0531 -22.0531 -21.9873 -21.9873 -0.1146 -0.1146 3.0942 3.0942 8.8754 8.8754 9.1951 9.1951 11.1327 11.1327 11.2995 11.2995 11.3677 11.3677 11.5310 11.5310 12.6466 12.6466 14.1972 14.1972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1203-0.0849 ( 2055 PWs) bands (ev): -45.9965 -45.9965 -22.6883 -22.6883 -22.0636 -22.0636 -21.9910 -21.9910 0.3024 0.3024 3.4891 3.4891 6.5021 6.5021 10.2013 10.2013 10.3257 10.3257 11.1603 11.1603 11.9641 11.9641 12.0219 12.0219 13.1106 13.1106 14.8731 14.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1203 0.1248 ( 2059 PWs) bands (ev): -45.9950 -45.9950 -22.6919 -22.6919 -22.0630 -22.0630 -22.0027 -22.0027 0.5226 0.5226 3.7736 3.7736 6.5605 6.5605 9.0055 9.0055 10.1890 10.1890 11.2425 11.2425 11.6109 11.6109 12.0885 12.0885 12.5153 12.5153 14.9434 14.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1203 0.3344 ( 2049 PWs) bands (ev): -45.9914 -45.9914 -22.7010 -22.7010 -22.0639 -22.0639 -22.0256 -22.0256 1.0892 1.0892 4.3356 4.3356 6.9762 6.9762 7.2492 7.2492 10.1172 10.1172 10.4925 10.4925 11.3087 11.3087 12.2302 12.2302 12.6157 12.6157 13.8368 13.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1203 0.5441 ( 2056 PWs) bands (ev): -45.9879 -45.9879 -22.7114 -22.7114 -22.0756 -22.0756 -22.0357 -22.0357 2.0240 2.0240 4.1262 4.1262 6.4512 6.4512 7.9778 7.9778 9.0357 9.0357 10.4731 10.4731 10.8301 10.8301 12.1920 12.1920 12.7541 12.7541 13.4582 13.4582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1203-0.9236 ( 2059 PWs) bands (ev): -45.9864 -45.9864 -22.7159 -22.7159 -22.0831 -22.0831 -22.0363 -22.0363 2.7997 2.7997 3.3366 3.3366 6.9538 6.9538 8.0988 8.0988 8.9895 8.9895 10.1528 10.1528 10.6122 10.6122 11.6712 11.6712 13.0050 13.0050 13.5861 13.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1203-0.7139 ( 2050 PWs) bands (ev): -45.9879 -45.9879 -22.7107 -22.7107 -22.0741 -22.0741 -22.0360 -22.0360 1.6597 1.6597 4.5605 4.5605 6.4021 6.4021 8.6034 8.6034 9.4665 9.4665 9.9922 9.9922 10.6263 10.6263 11.6668 11.6668 12.7496 12.7496 13.4696 13.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1203-0.5042 ( 2053 PWs) bands (ev): -45.9915 -45.9915 -22.7002 -22.7002 -22.0619 -22.0619 -22.0260 -22.0260 0.8526 0.8526 4.2858 4.2858 7.4548 7.4548 7.8679 7.8679 10.4052 10.4052 10.5601 10.5601 10.9189 10.9189 12.1337 12.1337 12.2119 12.2119 13.3201 13.3201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1203-0.2946 ( 2052 PWs) bands (ev): -45.9951 -45.9951 -22.6913 -22.6913 -22.0619 -22.0619 -22.0025 -22.0025 0.4085 0.4085 3.6809 3.6809 6.8831 6.8831 9.6308 9.6308 10.3082 10.3082 10.9907 10.9907 11.5785 11.5785 11.9996 11.9996 12.7005 12.7005 14.3219 14.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9109-0.0946 ( 2049 PWs) bands (ev): -45.9929 -45.9929 -22.7001 -22.7001 -22.0809 -22.0809 -21.9961 -21.9961 1.2386 1.2386 3.5918 3.5918 5.3953 5.3953 9.1979 9.1979 10.2635 10.2635 11.1222 11.1222 12.0870 12.0870 12.5570 12.5570 13.7881 13.7881 14.4835 14.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9109 0.1151 ( 2056 PWs) bands (ev): -45.9914 -45.9914 -22.7034 -22.7034 -22.0792 -22.0792 -22.0085 -22.0085 1.5499 1.5499 3.6143 3.6143 5.5675 5.5675 9.3989 9.3989 9.4990 9.4990 10.8969 10.8969 11.7150 11.7150 12.5514 12.5514 12.7877 12.7877 13.9804 13.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9109 0.3248 ( 2056 PWs) bands (ev): -45.9879 -45.9879 -22.7115 -22.7115 -22.0756 -22.0756 -22.0359 -22.0359 2.1981 2.1981 3.9229 3.9229 6.1505 6.1505 7.8677 7.8677 9.6226 9.6226 10.7414 10.7414 10.9730 10.9730 11.9753 11.9753 12.4924 12.4924 12.9132 12.9132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9016 0.9016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9109 0.5344 ( 2065 PWs) bands (ev): -45.9844 -45.9844 -22.7207 -22.7207 -22.0786 -22.0786 -22.0547 -22.0547 3.1668 3.1668 4.1992 4.1992 6.1302 6.1302 7.4338 7.4338 9.5570 9.5570 9.8026 9.8026 10.0993 10.0993 11.5736 11.5736 12.8077 12.8077 13.1934 13.1934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9109-0.9332 ( 2059 PWs) bands (ev): -45.9829 -45.9829 -22.7247 -22.7247 -22.0843 -22.0843 -22.0570 -22.0570 3.4011 3.4011 4.5030 4.5030 6.3743 6.3743 7.4572 7.4572 8.8629 8.8629 9.1814 9.1814 10.1865 10.1865 11.5786 11.5786 13.0828 13.0828 13.5387 13.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9109-0.7235 ( 2055 PWs) bands (ev): -45.9844 -45.9844 -22.7202 -22.7202 -22.0770 -22.0770 -22.0553 -22.0553 2.4043 2.4043 5.3002 5.3002 6.4125 6.4125 7.9255 7.9255 8.5044 8.5044 9.4450 9.4450 10.1743 10.1743 11.6887 11.6887 12.9562 12.9562 13.3183 13.3183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9109-0.5139 ( 2050 PWs) bands (ev): -45.9879 -45.9879 -22.7107 -22.7107 -22.0741 -22.0741 -22.0360 -22.0360 1.6597 1.6597 4.5605 4.5605 6.4021 6.4021 8.6034 8.6034 9.4665 9.4665 9.9922 9.9922 10.6263 10.6263 11.6668 11.6668 12.7496 12.7496 13.4696 13.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9109-0.3042 ( 2055 PWs) bands (ev): -45.9915 -45.9915 -22.7029 -22.7029 -22.0785 -22.0785 -22.0083 -22.0083 1.2704 1.2704 3.9078 3.9078 5.7354 5.7354 9.0805 9.0805 10.4082 10.4082 10.5429 10.5429 11.5449 11.5449 12.7011 12.7011 12.7178 12.7178 13.9451 13.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7014-0.1042 ( 2043 PWs) bands (ev): -45.9914 -45.9914 -22.7054 -22.7054 -22.0888 -22.0888 -21.9965 -21.9965 2.1517 2.1517 2.5036 2.5036 6.5423 6.5423 7.9931 7.9931 9.9711 9.9711 11.0565 11.0565 11.9517 11.9517 13.0483 13.0483 13.7921 13.7921 14.0946 14.0947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7014 0.1055 ( 2054 PWs) bands (ev): -45.9900 -45.9900 -22.7082 -22.7082 -22.0868 -22.0868 -22.0088 -22.0088 2.1648 2.1648 2.8776 2.8776 6.5498 6.5498 8.4231 8.4231 9.8228 9.8228 10.5293 10.5293 11.5042 11.5042 12.9290 12.9290 13.0853 13.0853 13.6419 13.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7014 0.3151 ( 2052 PWs) bands (ev): -45.9864 -45.9864 -22.7157 -22.7157 -22.0829 -22.0829 -22.0363 -22.0363 2.5598 2.5598 3.6072 3.6072 6.7052 6.7052 8.7838 8.7838 8.8994 8.8994 10.0917 10.0917 10.2847 10.2847 12.1942 12.1942 12.7151 12.7151 13.3692 13.3692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7014 0.5248 ( 2065 PWs) bands (ev): -45.9829 -45.9829 -22.7247 -22.7247 -22.0843 -22.0843 -22.0571 -22.0571 3.2595 3.2595 4.6706 4.6706 6.3511 6.3511 7.7457 7.7457 8.2426 8.2426 9.3641 9.3641 10.5053 10.5053 11.8310 11.8310 13.1115 13.1115 13.2802 13.2802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7014-0.9428 ( 2060 PWs) bands (ev): -45.9814 -45.9814 -22.7288 -22.7288 -22.0890 -22.0890 -22.0609 -22.0609 3.8213 3.8213 5.7457 5.7457 5.9777 5.9777 6.0774 6.0774 8.3167 8.3167 9.5292 9.5292 10.4946 10.4946 11.3594 11.3594 13.3992 13.3992 13.5668 13.5668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7014-0.7332 ( 2059 PWs) bands (ev): -45.9829 -45.9829 -22.7247 -22.7247 -22.0843 -22.0843 -22.0570 -22.0570 3.4011 3.4011 4.5030 4.5030 6.3743 6.3743 7.4572 7.4572 8.8629 8.8629 9.1814 9.1814 10.1865 10.1865 11.5786 11.5786 13.0828 13.0828 13.5387 13.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7014-0.5235 ( 2059 PWs) bands (ev): -45.9864 -45.9864 -22.7159 -22.7159 -22.0831 -22.0831 -22.0363 -22.0363 2.7997 2.7997 3.3366 3.3366 6.9538 6.9538 8.0988 8.0988 8.9895 8.9895 10.1528 10.1528 10.6122 10.6122 11.6712 11.6712 13.0050 13.0050 13.5861 13.5861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7014-0.3139 ( 2043 PWs) bands (ev): -45.9899 -45.9899 -22.7082 -22.7082 -22.0869 -22.0869 -22.0087 -22.0087 2.4543 2.4543 2.5708 2.5708 6.8189 6.8189 7.7789 7.7789 10.0568 10.0568 10.8417 10.8417 11.1868 11.1868 12.7713 12.7713 13.1484 13.1484 14.1495 14.1495 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6560 0.1518 ( 2040 PWs) bands (ev): -45.9914 -45.9914 -22.7054 -22.7054 -22.0888 -22.0888 -21.9965 -21.9965 2.2770 2.2770 2.3517 2.3517 7.0887 7.0887 7.2865 7.2865 10.1047 10.1047 11.0465 11.0465 12.0235 12.0235 13.1621 13.1621 13.9206 13.9206 13.9232 13.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6560 0.3614 ( 2053 PWs) bands (ev): -45.9900 -45.9900 -22.7082 -22.7082 -22.0868 -22.0868 -22.0088 -22.0088 2.2827 2.2827 2.7297 2.7297 6.9513 6.9513 7.7065 7.7065 9.9765 9.9765 10.7682 10.7682 11.5199 11.5199 12.5745 12.5745 13.1206 13.1206 14.0518 14.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5611 0.5611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6560 0.5711 ( 2056 PWs) bands (ev): -45.9864 -45.9864 -22.7158 -22.7158 -22.0830 -22.0830 -22.0363 -22.0363 2.6256 2.6256 3.5200 3.5200 6.8385 6.8385 8.4490 8.4490 8.9242 8.9242 10.1239 10.1239 10.5286 10.5286 11.7909 11.7909 12.9917 12.9917 13.3766 13.3766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6560 0.7808 ( 2065 PWs) bands (ev): -45.9829 -45.9829 -22.7247 -22.7247 -22.0843 -22.0843 -22.0571 -22.0571 3.2595 3.2595 4.6706 4.6706 6.3511 6.3511 7.7457 7.7457 8.2426 8.2426 9.3641 9.3641 10.5053 10.5053 11.8310 11.8310 13.1115 13.1115 13.2802 13.2802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6560-0.6869 ( 2046 PWs) bands (ev): -45.9814 -45.9814 -22.7287 -22.7287 -22.0890 -22.0890 -22.0607 -22.0607 3.7351 3.7351 5.7673 5.7673 5.9377 5.9377 6.3966 6.3966 7.9237 7.9237 9.4608 9.4608 10.7368 10.7368 12.0033 12.0033 13.0469 13.0469 13.1880 13.1880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9275 0.9275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8654 0.1421 ( 2044 PWs) bands (ev): -45.9929 -45.9929 -22.7000 -22.7000 -22.0807 -22.0807 -21.9960 -21.9960 1.0524 1.0524 3.7617 3.7617 5.8591 5.8591 8.6657 8.6657 10.2153 10.2153 11.0875 11.0875 11.9708 11.9708 12.8189 12.8189 13.7698 13.7698 14.1166 14.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8654 0.3518 ( 2051 PWs) bands (ev): -45.9915 -45.9915 -22.7027 -22.7027 -22.0782 -22.0782 -22.0082 -22.0082 1.0420 1.0420 4.1664 4.1664 6.3255 6.3255 8.4757 8.4757 10.2316 10.2316 10.6450 10.6450 11.3242 11.3242 12.6755 12.6755 12.9535 12.9535 14.2086 14.2086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8654 0.5615 ( 2058 PWs) bands (ev): -45.9880 -45.9880 -22.7106 -22.7106 -22.0739 -22.0739 -22.0359 -22.0359 1.4313 1.4313 4.9443 4.9443 6.8157 6.8157 8.4590 8.4590 9.1022 9.1022 9.7988 9.7988 10.5142 10.5142 12.1088 12.1088 12.9642 12.9642 13.5581 13.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8654 0.7711 ( 2063 PWs) bands (ev): -45.9844 -45.9844 -22.7201 -22.7201 -22.0769 -22.0769 -22.0552 -22.0552 2.2058 2.2058 5.9467 5.9467 6.3166 6.3166 7.5741 7.5741 8.8309 8.8309 8.9424 8.9424 10.5059 10.5059 12.1386 12.1386 13.0498 13.0498 13.2694 13.2694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8654-0.6965 ( 2065 PWs) bands (ev): -45.9829 -45.9829 -22.7247 -22.7247 -22.0843 -22.0843 -22.0571 -22.0571 3.2595 3.2595 4.6706 4.6706 6.3511 6.3511 7.7457 7.7457 8.2426 8.2426 9.3641 9.3641 10.5053 10.5053 11.8310 11.8310 13.1115 13.1115 13.2802 13.2802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8654-0.4868 ( 2064 PWs) bands (ev): -45.9844 -45.9844 -22.7207 -22.7207 -22.0786 -22.0786 -22.0548 -22.0548 3.2836 3.2836 4.0470 4.0470 6.1449 6.1449 7.3029 7.3029 9.6938 9.6938 9.7722 9.7722 10.5828 10.5828 11.1853 11.1853 12.7824 12.7824 12.9892 12.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8654-0.2772 ( 2056 PWs) bands (ev): -45.9879 -45.9879 -22.7115 -22.7115 -22.0756 -22.0756 -22.0359 -22.0359 2.1981 2.1981 3.9229 3.9229 6.1505 6.1505 7.8677 7.8677 9.6226 9.6226 10.7414 10.7414 10.9730 10.9730 11.9753 11.9753 12.4924 12.4924 12.9132 12.9132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9016 0.9016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8654-0.0675 ( 2052 PWs) bands (ev): -45.9914 -45.9914 -22.7033 -22.7033 -22.0791 -22.0791 -22.0084 -22.0084 1.4465 1.4465 3.7069 3.7069 5.8000 5.8000 9.0392 9.0392 9.5538 9.5538 10.9190 10.9190 11.5094 11.5094 12.6595 12.6595 12.8593 12.8593 14.0790 14.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0749 0.1325 ( 2053 PWs) bands (ev): -45.9965 -45.9965 -22.6881 -22.6881 -22.0634 -22.0634 -21.9910 -21.9910 0.1749 0.1749 3.7674 3.7674 6.5819 6.5819 9.8296 9.8296 10.3092 10.3092 11.1183 11.1183 11.9495 11.9495 12.2041 12.2041 13.2740 13.2740 14.1928 14.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0749 0.3422 ( 2050 PWs) bands (ev): -45.9951 -45.9951 -22.6910 -22.6910 -22.0614 -22.0614 -22.0024 -22.0024 0.1900 0.1900 4.2050 4.2050 7.0048 7.0048 9.4343 9.4343 10.0695 10.0695 10.5900 10.5900 11.4637 11.4637 12.3247 12.3247 12.8781 12.8781 14.3587 14.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0749 0.5518 ( 2060 PWs) bands (ev): -45.9916 -45.9916 -22.6999 -22.6999 -22.0615 -22.0615 -22.0260 -22.0260 0.6046 0.6046 4.9583 4.9583 7.3743 7.3743 8.2405 8.2405 9.4398 9.4398 10.4431 10.4431 10.6338 10.6338 12.4945 12.4945 12.5599 12.5599 13.9087 13.9087 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0749 0.7615 ( 2058 PWs) bands (ev): -45.9880 -45.9880 -22.7106 -22.7106 -22.0739 -22.0739 -22.0359 -22.0359 1.4313 1.4313 4.9443 4.9443 6.8157 6.8157 8.4590 8.4590 9.1022 9.1022 9.7988 9.7988 10.5142 10.5142 12.1088 12.1088 12.9642 12.9642 13.5581 13.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0749-0.7062 ( 2056 PWs) bands (ev): -45.9864 -45.9864 -22.7158 -22.7158 -22.0830 -22.0830 -22.0363 -22.0363 2.6256 2.6256 3.5200 3.5200 6.8385 6.8385 8.4490 8.4490 8.9242 8.9242 10.1239 10.1239 10.5286 10.5286 11.7909 11.7909 12.9917 12.9917 13.3766 13.3766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0749-0.4965 ( 2056 PWs) bands (ev): -45.9879 -45.9879 -22.7115 -22.7115 -22.0756 -22.0756 -22.0359 -22.0359 2.1981 2.1981 3.9229 3.9229 6.1505 6.1505 7.8677 7.8677 9.6226 9.6226 10.7414 10.7414 10.9730 10.9730 11.9753 11.9753 12.4924 12.4924 12.9132 12.9132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9016 0.9016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0749-0.2868 ( 2064 PWs) bands (ev): -45.9914 -45.9914 -22.7012 -22.7012 -22.0642 -22.0642 -22.0257 -22.0257 1.1999 1.1999 4.1189 4.1189 6.8266 6.8266 7.2436 7.2436 10.6068 10.6068 10.6552 10.6552 11.3555 11.3555 12.0488 12.0488 12.3797 12.3797 13.6024 13.6024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0749-0.0772 ( 2059 PWs) bands (ev): -45.9950 -45.9950 -22.6919 -22.6919 -22.0630 -22.0630 -22.0027 -22.0027 0.5226 0.5226 3.7736 3.7736 6.5605 6.5605 9.0055 9.0055 10.1890 10.1890 11.2425 11.2425 11.6109 11.6109 12.0885 12.0885 12.5153 12.5153 14.9434 14.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2843 0.1229 ( 2052 PWs) bands (ev): -46.0002 -46.0002 -22.6777 -22.6777 -22.0519 -22.0519 -21.9782 -21.9782 -0.3215 -0.3215 3.0118 3.0118 8.6803 8.6803 10.1960 10.1960 10.7422 10.7422 11.2111 11.2111 11.6082 11.6082 12.0378 12.0378 12.8502 12.8502 13.6591 13.6591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.8958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2843 0.3325 ( 2059 PWs) bands (ev): -45.9987 -45.9987 -22.6812 -22.6812 -22.0528 -22.0528 -21.9872 -21.9872 -0.2537 -0.2537 3.4116 3.4116 8.8547 8.8547 9.2754 9.2754 10.5751 10.5751 10.7650 10.7650 11.8273 11.8273 11.8556 11.8556 12.7764 12.7764 13.9324 13.9324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6177 0.6177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2843 0.5422 ( 2050 PWs) bands (ev): -45.9951 -45.9951 -22.6910 -22.6910 -22.0614 -22.0614 -22.0024 -22.0024 0.1900 0.1900 4.2050 4.2050 7.0048 7.0048 9.4343 9.4343 10.0695 10.0695 10.5900 10.5900 11.4637 11.4637 12.3247 12.3247 12.8781 12.8781 14.3587 14.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2843 0.7518 ( 2051 PWs) bands (ev): -45.9915 -45.9915 -22.7027 -22.7027 -22.0782 -22.0782 -22.0082 -22.0082 1.0420 1.0420 4.1664 4.1664 6.3255 6.3255 8.4757 8.4757 10.2316 10.2316 10.6450 10.6450 11.3242 11.3242 12.6755 12.6755 12.9535 12.9535 14.2086 14.2086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2843-0.7158 ( 2053 PWs) bands (ev): -45.9900 -45.9900 -22.7082 -22.7082 -22.0868 -22.0868 -22.0088 -22.0088 2.2827 2.2827 2.7297 2.7297 6.9513 6.9513 7.7065 7.7065 9.9765 9.9765 10.7682 10.7682 11.5199 11.5199 12.5745 12.5745 13.1206 13.1206 14.0518 14.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5611 0.5611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2843-0.5061 ( 2052 PWs) bands (ev): -45.9914 -45.9914 -22.7033 -22.7033 -22.0791 -22.0791 -22.0084 -22.0084 1.4465 1.4465 3.7069 3.7069 5.8000 5.8000 9.0392 9.0392 9.5538 9.5538 10.9190 10.9190 11.5094 11.5094 12.6595 12.6595 12.8593 12.8593 14.0790 14.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2843-0.2965 ( 2059 PWs) bands (ev): -45.9950 -45.9950 -22.6919 -22.6919 -22.0630 -22.0630 -22.0027 -22.0027 0.5226 0.5226 3.7736 3.7736 6.5605 6.5605 9.0055 9.0055 10.1890 10.1890 11.2425 11.2425 11.6109 11.6109 12.0885 12.0885 12.5153 12.5153 14.9434 14.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2843-0.0868 ( 2038 PWs) bands (ev): -45.9986 -45.9986 -22.6817 -22.6817 -22.0538 -22.0538 -21.9873 -21.9873 -0.0585 -0.0585 3.1639 3.1639 8.4519 8.4519 8.8763 8.8763 10.9461 10.9461 11.3762 11.3762 11.5897 11.5897 11.7045 11.7045 12.5518 12.5518 14.4125 14.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1818 0.1904 ( 2052 PWs) bands (ev): -46.0017 -46.0017 -22.6739 -22.6739 -22.0492 -22.0492 -21.9704 -21.9704 -0.4785 -0.4785 2.7166 2.7166 10.0262 10.0262 10.2795 10.2795 10.6902 10.6902 11.4837 11.4837 11.5459 11.5459 12.0439 12.0439 12.7599 12.7599 13.2569 13.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1818 0.4000 ( 2052 PWs) bands (ev): -46.0002 -46.0002 -22.6777 -22.6777 -22.0519 -22.0519 -21.9782 -21.9782 -0.3215 -0.3215 3.0118 3.0118 8.6803 8.6803 10.1960 10.1960 10.7422 10.7422 11.2111 11.2111 11.6082 11.6082 12.0378 12.0378 12.8502 12.8502 13.6591 13.6591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.8958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1818 0.6097 ( 2053 PWs) bands (ev): -45.9965 -45.9965 -22.6881 -22.6881 -22.0634 -22.0634 -21.9910 -21.9910 0.1749 0.1749 3.7674 3.7674 6.5819 6.5819 9.8296 9.8296 10.3092 10.3092 11.1183 11.1183 11.9495 11.9495 12.2041 12.2041 13.2740 13.2740 14.1928 14.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1818 0.8193 ( 2044 PWs) bands (ev): -45.9929 -45.9929 -22.7000 -22.7000 -22.0807 -22.0807 -21.9960 -21.9960 1.0524 1.0524 3.7617 3.7617 5.8591 5.8591 8.6657 8.6657 10.2153 10.2153 11.0875 11.0875 11.9708 11.9708 12.8189 12.8189 13.7698 13.7698 14.1166 14.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1818-0.6483 ( 2040 PWs) bands (ev): -45.9914 -45.9914 -22.7054 -22.7054 -22.0888 -22.0888 -21.9965 -21.9965 2.2770 2.2770 2.3517 2.3517 7.0887 7.0887 7.2865 7.2865 10.1047 10.1047 11.0465 11.0465 12.0235 12.0235 13.1621 13.1621 13.9206 13.9206 13.9232 13.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7715 ev ! total energy = -140.23266508 Ry Harris-Foulkes estimate = -140.23266507 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -51.59424640 Ry hartree contribution = 33.61456301 Ry xc contribution = -28.37691564 Ry ewald contribution = -93.87593076 Ry smearing contrib. (-TS) = -0.00013530 Ry convergence has been achieved in 12 iterations Writing output data file TiSi2.save init_run : 13.43s CPU 32.26s WALL ( 1 calls) electrons : 290.18s CPU 295.57s WALL ( 1 calls) Called by init_run: wfcinit : 7.59s CPU 9.29s WALL ( 1 calls) potinit : 0.57s CPU 2.66s WALL ( 1 calls) Called by electrons: c_bands : 250.69s CPU 253.20s WALL ( 13 calls) sum_band : 36.94s CPU 37.76s WALL ( 13 calls) v_of_rho : 0.47s CPU 1.70s WALL ( 13 calls) v_h : 0.06s CPU 0.10s WALL ( 13 calls) v_xc : 0.39s CPU 1.05s WALL ( 13 calls) newd : 1.72s CPU 2.11s WALL ( 13 calls) mix_rho : 0.39s CPU 1.41s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.77s WALL ( 7020 calls) cegterg : 241.75s CPU 243.06s WALL ( 3380 calls) Called by sum_band: sum_band:bec : 1.39s CPU 2.58s WALL ( 3380 calls) addusdens : 0.97s CPU 1.00s WALL ( 13 calls) Called by *egterg: h_psi : 162.91s CPU 167.92s WALL ( 12734 calls) s_psi : 8.32s CPU 8.71s WALL ( 12734 calls) g_psi : 0.12s CPU 0.33s WALL ( 9094 calls) cdiaghg : 43.12s CPU 41.15s WALL ( 12214 calls) cegterg:over : 12.82s CPU 11.07s WALL ( 9094 calls) cegterg:upda : 0.65s CPU 1.91s WALL ( 9094 calls) cegterg:last : 0.33s CPU 0.95s WALL ( 3380 calls) Called by h_psi: h_psi:vloc : 145.71s CPU 150.37s WALL ( 12734 calls) h_psi:vnl : 17.06s CPU 17.25s WALL ( 12734 calls) add_vuspsi : 3.59s CPU 6.39s WALL ( 12734 calls) General routines calbec : 18.23s CPU 14.27s WALL ( 16114 calls) fft : 1.00s CPU 3.04s WALL ( 397 calls) ffts : 0.07s CPU 0.07s WALL ( 104 calls) fftw : 162.99s CPU 165.86s WALL ( 1132016 calls) interpolate : 0.20s CPU 0.22s WALL ( 104 calls) Parallel routines fft_scatter : 92.38s CPU 94.24s WALL ( 1132517 calls) PWSCF : 5m20.54s CPU 6m17.81s WALL This run was terminated on: 4: 2: 4 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=